Entering Link 1 = C:\G09W\l1.exe PID= 4376. 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 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MW %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\Mod 3\DielsAlder\Transition\Maleic_Anhydr ide_TS_ALF.chk ---------------------------------- # opt=(calcfc,ts,noeigen) hf/3-21g ---------------------------------- 1/5=1,10=4,11=1,18=20,38=1/1,3; 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.92895 -0.17638 -0.71246 C -0.52416 -0.02207 0.01632 C -1.7452 2.18898 -0.39705 C -2.7486 1.14056 -0.69864 H -1.65625 -0.42758 -1.71617 H -2.55215 -0.94123 -0.29829 H -3.26952 1.22643 -1.62932 H -3.45656 1.19195 0.10201 C 0.18319 0.75851 -0.8409 H 1.12181 0.48886 -1.27815 C -0.49983 1.96005 -1.09006 H -0.10269 2.68956 -1.76459 H -2.05968 3.18567 -0.62638 H -0.12468 -1.00537 0.15209 C -1.2048 3.29501 2.43836 C -1.54989 1.90586 1.9074 C -0.48861 1.10181 2.04049 C 0.64406 2.09301 2.38813 O 0.15145 3.36201 2.87847 H -2.393 1.47094 2.4023 H -0.50976 0.3458 2.7974 O -2.0044 4.26658 2.45449 O 1.86724 1.81713 2.28187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5901 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5512 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3581 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.8888 calculate D2E/DX2 analytically ! ! R8 R(2,17) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(2,21) 2.8053 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4822 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.4435 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.33 calculate D2E/DX2 analytically ! ! R14 R(3,17) 2.95 calculate D2E/DX2 analytically ! ! R15 R(3,20) 2.9617 calculate D2E/DX2 analytically ! ! R16 R(4,7) 1.07 calculate D2E/DX2 analytically ! ! R17 R(4,8) 1.07 calculate D2E/DX2 analytically ! ! R18 R(4,16) 2.9688 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.7211 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R21 R(9,11) 1.4044 calculate D2E/DX2 analytically ! ! R22 R(9,17) 2.9785 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R24 R(13,16) 2.8841 calculate D2E/DX2 analytically ! ! R25 R(14,17) 2.8528 calculate D2E/DX2 analytically ! ! R26 R(15,16) 1.5267 calculate D2E/DX2 analytically ! ! R27 R(15,19) 1.4274 calculate D2E/DX2 analytically ! ! R28 R(15,22) 1.2584 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.3381 calculate D2E/DX2 analytically ! ! R30 R(16,20) 1.07 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.5448 calculate D2E/DX2 analytically ! ! R32 R(17,21) 1.07 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.4469 calculate D2E/DX2 analytically ! ! R34 R(18,23) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.3549 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 103.1531 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 113.9864 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.0185 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 107.1967 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 110.1035 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 103.0987 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 107.3864 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 92.9292 calculate D2E/DX2 analytically ! ! A10 A(1,2,17) 117.4725 calculate D2E/DX2 analytically ! ! A11 A(1,2,21) 118.1396 calculate D2E/DX2 analytically ! ! A12 A(9,2,14) 114.4452 calculate D2E/DX2 analytically ! ! A13 A(9,2,16) 102.3887 calculate D2E/DX2 analytically ! ! A14 A(9,2,21) 123.2082 calculate D2E/DX2 analytically ! ! A15 A(14,2,16) 131.5138 calculate D2E/DX2 analytically ! ! A16 A(14,2,21) 89.5874 calculate D2E/DX2 analytically ! ! A17 A(16,2,21) 42.7219 calculate D2E/DX2 analytically ! ! A18 A(4,3,11) 111.9741 calculate D2E/DX2 analytically ! ! A19 A(4,3,13) 114.6011 calculate D2E/DX2 analytically ! ! A20 A(4,3,17) 101.2922 calculate D2E/DX2 analytically ! ! A21 A(4,3,20) 82.6902 calculate D2E/DX2 analytically ! ! A22 A(11,3,13) 107.3621 calculate D2E/DX2 analytically ! ! A23 A(11,3,16) 112.5352 calculate D2E/DX2 analytically ! ! A24 A(11,3,17) 88.324 calculate D2E/DX2 analytically ! ! A25 A(11,3,20) 127.1601 calculate D2E/DX2 analytically ! ! A26 A(13,3,17) 130.2084 calculate D2E/DX2 analytically ! ! A27 A(13,3,20) 111.3535 calculate D2E/DX2 analytically ! ! A28 A(17,3,20) 38.9977 calculate D2E/DX2 analytically ! ! A29 A(1,4,3) 104.1591 calculate D2E/DX2 analytically ! ! A30 A(1,4,7) 108.5195 calculate D2E/DX2 analytically ! ! A31 A(1,4,8) 113.3935 calculate D2E/DX2 analytically ! ! A32 A(1,4,16) 90.763 calculate D2E/DX2 analytically ! ! A33 A(3,4,7) 116.7303 calculate D2E/DX2 analytically ! ! A34 A(3,4,8) 105.17 calculate D2E/DX2 analytically ! ! A35 A(7,4,8) 108.9574 calculate D2E/DX2 analytically ! ! A36 A(7,4,16) 159.9485 calculate D2E/DX2 analytically ! ! A37 A(2,9,10) 124.7481 calculate D2E/DX2 analytically ! ! A38 A(2,9,11) 110.5125 calculate D2E/DX2 analytically ! ! A39 A(10,9,11) 124.7321 calculate D2E/DX2 analytically ! ! A40 A(10,9,17) 128.4785 calculate D2E/DX2 analytically ! ! A41 A(11,9,17) 87.8981 calculate D2E/DX2 analytically ! ! A42 A(3,11,9) 118.0415 calculate D2E/DX2 analytically ! ! A43 A(3,11,12) 120.9806 calculate D2E/DX2 analytically ! ! A44 A(9,11,12) 120.9737 calculate D2E/DX2 analytically ! ! A45 A(16,15,19) 111.3892 calculate D2E/DX2 analytically ! ! A46 A(16,15,22) 124.288 calculate D2E/DX2 analytically ! ! A47 A(19,15,22) 124.3 calculate D2E/DX2 analytically ! ! A48 A(2,16,3) 57.5479 calculate D2E/DX2 analytically ! ! A49 A(2,16,4) 52.8936 calculate D2E/DX2 analytically ! ! A50 A(2,16,8) 68.8616 calculate D2E/DX2 analytically ! ! A51 A(2,16,13) 77.5141 calculate D2E/DX2 analytically ! ! A52 A(2,16,15) 138.9965 calculate D2E/DX2 analytically ! ! A53 A(2,16,20) 108.137 calculate D2E/DX2 analytically ! ! A54 A(3,16,8) 46.9168 calculate D2E/DX2 analytically ! ! A55 A(3,16,15) 104.617 calculate D2E/DX2 analytically ! ! A56 A(4,16,13) 43.2674 calculate D2E/DX2 analytically ! ! A57 A(4,16,15) 129.1317 calculate D2E/DX2 analytically ! ! A58 A(4,16,17) 104.6343 calculate D2E/DX2 analytically ! ! A59 A(4,16,20) 89.0303 calculate D2E/DX2 analytically ! ! A60 A(8,16,13) 53.82 calculate D2E/DX2 analytically ! ! A61 A(8,16,15) 128.8919 calculate D2E/DX2 analytically ! ! A62 A(8,16,17) 117.6507 calculate D2E/DX2 analytically ! ! A63 A(8,16,20) 69.3976 calculate D2E/DX2 analytically ! ! A64 A(13,16,15) 86.6588 calculate D2E/DX2 analytically ! ! A65 A(13,16,17) 119.6186 calculate D2E/DX2 analytically ! ! A66 A(13,16,20) 116.579 calculate D2E/DX2 analytically ! ! A67 A(15,16,17) 109.4444 calculate D2E/DX2 analytically ! ! A68 A(15,16,20) 112.7739 calculate D2E/DX2 analytically ! ! A69 A(17,16,20) 109.5543 calculate D2E/DX2 analytically ! ! A70 A(2,17,3) 56.6341 calculate D2E/DX2 analytically ! ! A71 A(2,17,18) 121.2933 calculate D2E/DX2 analytically ! ! A72 A(3,17,9) 48.6401 calculate D2E/DX2 analytically ! ! A73 A(3,17,14) 77.2673 calculate D2E/DX2 analytically ! ! A74 A(3,17,18) 105.1774 calculate D2E/DX2 analytically ! ! A75 A(3,17,21) 146.769 calculate D2E/DX2 analytically ! ! A76 A(9,17,14) 41.0396 calculate D2E/DX2 analytically ! ! A77 A(9,17,16) 98.7385 calculate D2E/DX2 analytically ! ! A78 A(9,17,18) 97.2544 calculate D2E/DX2 analytically ! ! A79 A(9,17,21) 127.3976 calculate D2E/DX2 analytically ! ! A80 A(14,17,16) 118.631 calculate D2E/DX2 analytically ! ! A81 A(14,17,18) 121.9627 calculate D2E/DX2 analytically ! ! A82 A(14,17,21) 87.0705 calculate D2E/DX2 analytically ! ! A83 A(16,17,18) 102.6132 calculate D2E/DX2 analytically ! ! A84 A(16,17,21) 118.6358 calculate D2E/DX2 analytically ! ! A85 A(18,17,21) 107.9786 calculate D2E/DX2 analytically ! ! A86 A(17,18,19) 112.9166 calculate D2E/DX2 analytically ! ! A87 A(17,18,23) 123.5759 calculate D2E/DX2 analytically ! ! A88 A(19,18,23) 123.4929 calculate D2E/DX2 analytically ! ! A89 A(15,19,18) 100.2433 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -70.9965 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 167.8001 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 32.446 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,17) 44.3073 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,21) 68.6564 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,9) 47.442 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,14) -73.7613 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) 150.8845 calculate D2E/DX2 analytically ! ! D9 D(5,1,2,17) 162.7459 calculate D2E/DX2 analytically ! ! D10 D(5,1,2,21) -172.9051 calculate D2E/DX2 analytically ! ! D11 D(6,1,2,9) 166.8035 calculate D2E/DX2 analytically ! ! D12 D(6,1,2,14) 45.6001 calculate D2E/DX2 analytically ! ! D13 D(6,1,2,16) -89.7541 calculate D2E/DX2 analytically ! ! D14 D(6,1,2,17) -77.8927 calculate D2E/DX2 analytically ! ! D15 D(6,1,2,21) -53.5436 calculate D2E/DX2 analytically ! ! D16 D(2,1,4,3) 17.9681 calculate D2E/DX2 analytically ! ! D17 D(2,1,4,7) 142.9785 calculate D2E/DX2 analytically ! ! D18 D(2,1,4,8) -95.8097 calculate D2E/DX2 analytically ! ! D19 D(2,1,4,16) -31.4265 calculate D2E/DX2 analytically ! ! D20 D(5,1,4,3) -96.3436 calculate D2E/DX2 analytically ! ! D21 D(5,1,4,7) 28.6668 calculate D2E/DX2 analytically ! ! D22 D(5,1,4,8) 149.8786 calculate D2E/DX2 analytically ! ! D23 D(5,1,4,16) -145.7382 calculate D2E/DX2 analytically ! ! D24 D(6,1,4,3) 143.9408 calculate D2E/DX2 analytically ! ! D25 D(6,1,4,7) -91.0488 calculate D2E/DX2 analytically ! ! D26 D(6,1,4,8) 30.163 calculate D2E/DX2 analytically ! ! D27 D(6,1,4,16) 94.5462 calculate D2E/DX2 analytically ! ! D28 D(1,2,9,10) -122.8467 calculate D2E/DX2 analytically ! ! D29 D(1,2,9,11) 56.207 calculate D2E/DX2 analytically ! ! D30 D(14,2,9,10) -6.5654 calculate D2E/DX2 analytically ! ! D31 D(14,2,9,11) 172.4883 calculate D2E/DX2 analytically ! ! D32 D(16,2,9,10) 141.136 calculate D2E/DX2 analytically ! ! D33 D(16,2,9,11) -39.8103 calculate D2E/DX2 analytically ! ! D34 D(21,2,9,10) 100.179 calculate D2E/DX2 analytically ! ! D35 D(21,2,9,11) -80.7674 calculate D2E/DX2 analytically ! ! D36 D(1,2,16,3) -54.603 calculate D2E/DX2 analytically ! ! D37 D(1,2,16,4) -18.9705 calculate D2E/DX2 analytically ! ! D38 D(1,2,16,8) -3.0653 calculate D2E/DX2 analytically ! ! D39 D(1,2,16,13) -58.8277 calculate D2E/DX2 analytically ! ! D40 D(1,2,16,15) -128.6041 calculate D2E/DX2 analytically ! ! D41 D(1,2,16,20) 55.3579 calculate D2E/DX2 analytically ! ! D42 D(9,2,16,3) 49.4947 calculate D2E/DX2 analytically ! ! D43 D(9,2,16,4) 85.1272 calculate D2E/DX2 analytically ! ! D44 D(9,2,16,8) 101.0324 calculate D2E/DX2 analytically ! ! D45 D(9,2,16,13) 45.27 calculate D2E/DX2 analytically ! ! D46 D(9,2,16,15) -24.5064 calculate D2E/DX2 analytically ! ! D47 D(9,2,16,20) 159.4556 calculate D2E/DX2 analytically ! ! D48 D(14,2,16,3) -171.0182 calculate D2E/DX2 analytically ! ! D49 D(14,2,16,4) -135.3858 calculate D2E/DX2 analytically ! ! D50 D(14,2,16,8) -119.4806 calculate D2E/DX2 analytically ! ! D51 D(14,2,16,13) -175.243 calculate D2E/DX2 analytically ! ! D52 D(14,2,16,15) 114.9806 calculate D2E/DX2 analytically ! ! D53 D(14,2,16,20) -61.0574 calculate D2E/DX2 analytically ! ! D54 D(21,2,16,3) 175.5563 calculate D2E/DX2 analytically ! ! D55 D(21,2,16,4) -148.8113 calculate D2E/DX2 analytically ! ! D56 D(21,2,16,8) -132.9061 calculate D2E/DX2 analytically ! ! D57 D(21,2,16,13) 171.3315 calculate D2E/DX2 analytically ! ! D58 D(21,2,16,15) 101.5551 calculate D2E/DX2 analytically ! ! D59 D(21,2,16,20) -74.4828 calculate D2E/DX2 analytically ! ! D60 D(1,2,17,3) -51.0773 calculate D2E/DX2 analytically ! ! D61 D(1,2,17,18) -139.161 calculate D2E/DX2 analytically ! ! D62 D(11,3,4,1) 40.2471 calculate D2E/DX2 analytically ! ! D63 D(11,3,4,7) -79.3452 calculate D2E/DX2 analytically ! ! D64 D(11,3,4,8) 159.7633 calculate D2E/DX2 analytically ! ! D65 D(13,3,4,1) 162.8394 calculate D2E/DX2 analytically ! ! D66 D(13,3,4,7) 43.2471 calculate D2E/DX2 analytically ! ! D67 D(13,3,4,8) -77.6444 calculate D2E/DX2 analytically ! ! D68 D(17,3,4,1) -52.5276 calculate D2E/DX2 analytically ! ! D69 D(17,3,4,7) -172.1199 calculate D2E/DX2 analytically ! ! D70 D(17,3,4,8) 66.9885 calculate D2E/DX2 analytically ! ! D71 D(20,3,4,1) -86.9775 calculate D2E/DX2 analytically ! ! D72 D(20,3,4,7) 153.4302 calculate D2E/DX2 analytically ! ! D73 D(20,3,4,8) 32.5386 calculate D2E/DX2 analytically ! ! D74 D(4,3,11,9) -59.4736 calculate D2E/DX2 analytically ! ! D75 D(4,3,11,12) 121.2648 calculate D2E/DX2 analytically ! ! D76 D(13,3,11,9) 173.907 calculate D2E/DX2 analytically ! ! D77 D(13,3,11,12) -5.3546 calculate D2E/DX2 analytically ! ! D78 D(16,3,11,9) 52.136 calculate D2E/DX2 analytically ! ! D79 D(16,3,11,12) -127.1256 calculate D2E/DX2 analytically ! ! D80 D(17,3,11,9) 42.0303 calculate D2E/DX2 analytically ! ! D81 D(17,3,11,12) -137.2312 calculate D2E/DX2 analytically ! ! D82 D(20,3,11,9) 38.2082 calculate D2E/DX2 analytically ! ! D83 D(20,3,11,12) -141.0534 calculate D2E/DX2 analytically ! ! D84 D(11,3,16,2) -48.0702 calculate D2E/DX2 analytically ! ! D85 D(11,3,16,8) -138.619 calculate D2E/DX2 analytically ! ! D86 D(11,3,16,15) 91.2533 calculate D2E/DX2 analytically ! ! D87 D(4,3,17,2) 58.831 calculate D2E/DX2 analytically ! ! D88 D(4,3,17,9) 90.2891 calculate D2E/DX2 analytically ! ! D89 D(4,3,17,14) 56.5227 calculate D2E/DX2 analytically ! ! D90 D(4,3,17,18) 176.5909 calculate D2E/DX2 analytically ! ! D91 D(4,3,17,21) -7.341 calculate D2E/DX2 analytically ! ! D92 D(11,3,17,2) -53.2486 calculate D2E/DX2 analytically ! ! D93 D(11,3,17,9) -21.7905 calculate D2E/DX2 analytically ! ! D94 D(11,3,17,14) -55.5569 calculate D2E/DX2 analytically ! ! D95 D(11,3,17,18) 64.5113 calculate D2E/DX2 analytically ! ! D96 D(11,3,17,21) -119.4207 calculate D2E/DX2 analytically ! ! D97 D(13,3,17,2) -164.7285 calculate D2E/DX2 analytically ! ! D98 D(13,3,17,9) -133.2704 calculate D2E/DX2 analytically ! ! D99 D(13,3,17,14) -167.0368 calculate D2E/DX2 analytically ! ! D100 D(13,3,17,18) -46.9686 calculate D2E/DX2 analytically ! ! D101 D(13,3,17,21) 129.0994 calculate D2E/DX2 analytically ! ! D102 D(20,3,17,2) 121.9088 calculate D2E/DX2 analytically ! ! D103 D(20,3,17,9) 153.3668 calculate D2E/DX2 analytically ! ! D104 D(20,3,17,14) 119.6005 calculate D2E/DX2 analytically ! ! D105 D(20,3,17,18) -120.3313 calculate D2E/DX2 analytically ! ! D106 D(20,3,17,21) 55.7367 calculate D2E/DX2 analytically ! ! D107 D(1,4,16,2) 19.4398 calculate D2E/DX2 analytically ! ! D108 D(1,4,16,13) 133.5279 calculate D2E/DX2 analytically ! ! D109 D(1,4,16,15) 146.6284 calculate D2E/DX2 analytically ! ! D110 D(1,4,16,17) 15.6339 calculate D2E/DX2 analytically ! ! D111 D(1,4,16,20) -94.3375 calculate D2E/DX2 analytically ! ! D112 D(7,4,16,2) -144.9178 calculate D2E/DX2 analytically ! ! D113 D(7,4,16,13) -30.8297 calculate D2E/DX2 analytically ! ! D114 D(7,4,16,15) -17.7292 calculate D2E/DX2 analytically ! ! D115 D(7,4,16,17) -148.7237 calculate D2E/DX2 analytically ! ! D116 D(7,4,16,20) 101.3049 calculate D2E/DX2 analytically ! ! D117 D(2,9,11,3) 2.3259 calculate D2E/DX2 analytically ! ! D118 D(2,9,11,12) -178.4125 calculate D2E/DX2 analytically ! ! D119 D(10,9,11,3) -178.6203 calculate D2E/DX2 analytically ! ! D120 D(10,9,11,12) 0.6414 calculate D2E/DX2 analytically ! ! D121 D(17,9,11,3) -41.5502 calculate D2E/DX2 analytically ! ! D122 D(17,9,11,12) 137.7114 calculate D2E/DX2 analytically ! ! D123 D(10,9,17,3) 156.7905 calculate D2E/DX2 analytically ! ! D124 D(10,9,17,14) -78.8692 calculate D2E/DX2 analytically ! ! D125 D(10,9,17,16) 156.9513 calculate D2E/DX2 analytically ! ! D126 D(10,9,17,18) 52.93 calculate D2E/DX2 analytically ! ! D127 D(10,9,17,21) -66.3434 calculate D2E/DX2 analytically ! ! D128 D(11,9,17,3) 22.4353 calculate D2E/DX2 analytically ! ! D129 D(11,9,17,14) 146.7757 calculate D2E/DX2 analytically ! ! D130 D(11,9,17,16) 22.5962 calculate D2E/DX2 analytically ! ! D131 D(11,9,17,18) -81.4251 calculate D2E/DX2 analytically ! ! D132 D(11,9,17,21) 159.3014 calculate D2E/DX2 analytically ! ! D133 D(19,15,16,2) -51.6047 calculate D2E/DX2 analytically ! ! D134 D(19,15,16,3) -108.5645 calculate D2E/DX2 analytically ! ! D135 D(19,15,16,4) -127.152 calculate D2E/DX2 analytically ! ! D136 D(19,15,16,8) -154.4118 calculate D2E/DX2 analytically ! ! D137 D(19,15,16,13) -118.1994 calculate D2E/DX2 analytically ! ! D138 D(19,15,16,17) 2.0921 calculate D2E/DX2 analytically ! ! D139 D(19,15,16,20) 124.3116 calculate D2E/DX2 analytically ! ! D140 D(22,15,16,2) 126.7213 calculate D2E/DX2 analytically ! ! D141 D(22,15,16,3) 69.7615 calculate D2E/DX2 analytically ! ! D142 D(22,15,16,4) 51.1739 calculate D2E/DX2 analytically ! ! D143 D(22,15,16,8) 23.9141 calculate D2E/DX2 analytically ! ! D144 D(22,15,16,13) 60.1266 calculate D2E/DX2 analytically ! ! D145 D(22,15,16,17) -179.5819 calculate D2E/DX2 analytically ! ! D146 D(22,15,16,20) -57.3625 calculate D2E/DX2 analytically ! ! D147 D(16,15,19,18) 9.4639 calculate D2E/DX2 analytically ! ! D148 D(22,15,19,18) -168.8618 calculate D2E/DX2 analytically ! ! D149 D(4,16,17,9) 30.2396 calculate D2E/DX2 analytically ! ! D150 D(4,16,17,14) -7.9925 calculate D2E/DX2 analytically ! ! D151 D(4,16,17,18) 129.755 calculate D2E/DX2 analytically ! ! D152 D(4,16,17,21) -111.3923 calculate D2E/DX2 analytically ! ! D153 D(8,16,17,9) 48.1136 calculate D2E/DX2 analytically ! ! D154 D(8,16,17,14) 9.8816 calculate D2E/DX2 analytically ! ! D155 D(8,16,17,18) 147.6291 calculate D2E/DX2 analytically ! ! D156 D(8,16,17,21) -93.5183 calculate D2E/DX2 analytically ! ! D157 D(13,16,17,9) -13.933 calculate D2E/DX2 analytically ! ! D158 D(13,16,17,14) -52.165 calculate D2E/DX2 analytically ! ! D159 D(13,16,17,18) 85.5825 calculate D2E/DX2 analytically ! ! D160 D(13,16,17,21) -155.5648 calculate D2E/DX2 analytically ! ! D161 D(15,16,17,9) -111.3795 calculate D2E/DX2 analytically ! ! D162 D(15,16,17,14) -149.6116 calculate D2E/DX2 analytically ! ! D163 D(15,16,17,18) -11.8641 calculate D2E/DX2 analytically ! ! D164 D(15,16,17,21) 106.9886 calculate D2E/DX2 analytically ! ! D165 D(20,16,17,9) 124.4939 calculate D2E/DX2 analytically ! ! D166 D(20,16,17,14) 86.2619 calculate D2E/DX2 analytically ! ! D167 D(20,16,17,18) -135.9906 calculate D2E/DX2 analytically ! ! D168 D(20,16,17,21) -17.138 calculate D2E/DX2 analytically ! ! D169 D(2,17,18,19) 130.8169 calculate D2E/DX2 analytically ! ! D170 D(2,17,18,23) -50.5302 calculate D2E/DX2 analytically ! ! D171 D(3,17,18,19) 70.9485 calculate D2E/DX2 analytically ! ! D172 D(3,17,18,23) -110.3986 calculate D2E/DX2 analytically ! ! D173 D(9,17,18,19) 119.9786 calculate D2E/DX2 analytically ! ! D174 D(9,17,18,23) -61.3685 calculate D2E/DX2 analytically ! ! D175 D(14,17,18,19) 155.2141 calculate D2E/DX2 analytically ! ! D176 D(14,17,18,23) -26.1329 calculate D2E/DX2 analytically ! ! D177 D(16,17,18,19) 19.2928 calculate D2E/DX2 analytically ! ! D178 D(16,17,18,23) -162.0543 calculate D2E/DX2 analytically ! ! D179 D(21,17,18,19) -106.7873 calculate D2E/DX2 analytically ! ! D180 D(21,17,18,23) 71.8656 calculate D2E/DX2 analytically ! ! D181 D(17,18,19,15) -17.2945 calculate D2E/DX2 analytically ! ! D182 D(23,18,19,15) 164.0513 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 -1.928953 -0.176380 -0.712457 2 6 0 -0.524161 -0.022072 0.016320 3 6 0 -1.745196 2.188976 -0.397051 4 6 0 -2.748598 1.140557 -0.698644 5 1 0 -1.656254 -0.427581 -1.716167 6 1 0 -2.552150 -0.941225 -0.298287 7 1 0 -3.269524 1.226427 -1.629323 8 1 0 -3.456564 1.191950 0.102007 9 6 0 0.183194 0.758510 -0.840904 10 1 0 1.121811 0.488860 -1.278155 11 6 0 -0.499826 1.960050 -1.090064 12 1 0 -0.102685 2.689564 -1.764592 13 1 0 -2.059684 3.185674 -0.626377 14 1 0 -0.124684 -1.005374 0.152093 15 6 0 -1.204804 3.295011 2.438356 16 6 0 -1.549890 1.905856 1.907400 17 6 0 -0.488614 1.101810 2.040495 18 6 0 0.644061 2.093010 2.388128 19 8 0 0.151448 3.362012 2.878470 20 1 0 -2.392997 1.470944 2.402296 21 1 0 -0.509763 0.345802 2.797400 22 8 0 -2.004404 4.266582 2.454491 23 8 0 1.867241 1.817128 2.281866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.590083 0.000000 3 C 2.393357 2.559401 0.000000 4 C 1.551236 2.609789 1.482214 0.000000 5 H 1.070000 2.108929 2.931612 2.165092 0.000000 6 H 1.070000 2.248679 3.234051 2.129012 1.754093 7 H 2.146076 3.435681 2.183705 1.070000 2.312125 8 H 2.206643 3.174929 2.042524 1.070000 3.028160 9 C 2.313370 1.358121 2.441706 2.960001 2.357216 10 H 3.173281 2.155444 3.447675 3.967443 2.957932 11 C 2.597946 2.270128 1.443475 2.425233 2.725823 12 H 3.557510 3.271431 2.195130 3.246001 3.483176 13 H 3.365696 3.613935 1.070000 2.159243 3.795525 14 H 2.165655 1.070000 3.623740 3.494810 2.483937 15 C 4.743687 4.163241 3.091095 4.106793 5.596567 16 C 3.367944 2.888808 2.329978 2.968847 4.311204 17 C 3.359626 2.315525 2.950010 3.551325 4.220773 18 C 4.624300 3.385822 3.670828 4.684599 5.337608 19 O 5.453717 4.483344 3.962614 5.112815 6.224105 20 H 3.553969 3.378538 2.961682 3.138700 4.594444 21 H 3.821762 2.805342 3.889486 4.226859 4.720683 22 O 5.456662 5.150567 3.537644 4.502013 6.288939 23 O 5.229830 3.772818 4.512712 5.535987 5.782560 6 7 8 9 10 6 H 0.000000 7 H 2.642914 0.000000 8 H 2.351305 1.741746 0.000000 9 C 3.265829 3.572368 3.784811 0.000000 10 H 4.062422 4.466670 4.833291 1.070000 0.000000 11 C 3.640926 2.915515 3.279225 1.404384 2.197608 12 H 4.618718 3.491122 4.120139 2.159606 2.564977 13 H 4.169108 2.511625 2.541015 3.311744 4.221318 14 H 2.469726 4.247869 3.991512 2.047467 2.414973 15 C 5.220178 5.008804 3.866758 4.371947 5.205773 16 C 3.738376 3.990887 2.721124 3.445745 4.392451 17 C 3.728548 4.606142 3.546066 2.978530 3.739332 18 C 5.161315 5.675123 4.780522 3.524193 4.030281 19 O 5.993252 6.048468 5.043378 4.540151 5.145302 20 H 3.624505 4.133042 2.549576 4.202697 5.183056 21 H 3.925692 5.290336 4.082247 3.726630 4.392339 22 O 5.916001 5.246008 4.134768 5.286944 6.162551 23 O 5.813494 6.483261 5.786668 3.702482 3.872171 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 2.037233 2.317650 0.000000 14 H 3.236885 4.162539 4.681359 0.000000 15 C 3.837820 4.387027 3.183609 4.988684 0.000000 16 C 3.176533 4.023944 2.884069 3.686134 1.526679 17 C 3.246090 4.141085 3.731348 2.852846 2.341229 18 C 3.663874 4.261290 4.194210 3.897538 2.205818 19 O 4.258981 4.698382 4.147789 5.155913 1.427448 20 H 4.002486 4.908514 3.496321 4.042376 2.177229 21 H 4.209307 5.144969 4.710560 2.995265 3.051201 22 O 4.488621 4.889190 3.265450 6.052099 1.258400 23 O 4.122298 4.584275 5.074597 4.058351 3.412636 16 17 18 19 20 16 C 0.000000 17 C 1.338100 0.000000 18 C 2.253785 1.544759 0.000000 19 O 2.440884 2.494072 1.446883 0.000000 20 H 1.070000 1.973280 3.100143 3.205788 0.000000 21 H 2.075507 1.070000 2.133436 3.088898 2.229040 22 O 2.465546 3.533383 3.426833 2.376069 2.822998 23 O 3.438732 2.473862 1.258400 2.384648 4.275976 21 22 23 21 H 0.000000 22 O 4.209994 0.000000 23 O 2.842661 4.584676 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 -2.716818 -0.059094 -0.769593 2 6 0 -1.651904 1.103694 -0.564052 3 6 0 -1.126345 -1.045789 0.722045 4 6 0 -2.226030 -1.416029 -0.200220 5 1 0 -3.564203 0.285942 -0.214806 6 1 0 -2.988598 -0.224421 -1.791210 7 1 0 -3.062489 -1.927065 0.228824 8 1 0 -1.773540 -2.046971 -0.936471 9 6 0 -1.695674 1.328031 0.774697 10 1 0 -1.914319 2.272277 1.228011 11 6 0 -1.435015 0.142561 1.481104 12 1 0 -1.452882 0.123686 2.550788 13 1 0 -0.854809 -1.809369 1.420696 14 1 0 -1.965081 1.933528 -1.162547 15 6 0 1.863717 -1.068950 -0.061452 16 6 0 0.588876 -0.701896 -0.816966 17 6 0 0.563258 0.618506 -1.032356 18 6 0 1.705480 1.130210 -0.126945 19 8 0 2.639886 0.089531 0.243652 20 1 0 0.496610 -1.218705 -1.749326 21 1 0 0.740561 0.979884 -2.023754 22 8 0 2.173932 -2.240139 0.278624 23 8 0 1.826366 2.331077 0.229251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601573 0.6994466 0.5449803 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 783.8919161498 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) = -605.430609165 A.U. after 17 cycles Convg = 0.2982D-08 -V/T = 2.0030 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= 1.17D-01 8.44D-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= 2.83D-02 5.76D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 6.15D-04 3.31D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 8.09D-06 4.17D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 5.33D-08 2.60D-05. 28 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 3.79D-10 2.53D-06. 2 vectors produced by pass 6 Test12= 5.87D-11 1.39D-07 XBig12= 2.47D-12 2.28D-07. Inverted reduced A of dimension 360 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 -- -20.55179 -20.47904 -20.46876 -11.36222 -11.36002 Alpha occ. eigenvalues -- -11.23667 -11.22821 -11.22718 -11.22448 -11.20602 Alpha occ. eigenvalues -- -11.20375 -11.20040 -11.19045 -1.47805 -1.38994 Alpha occ. eigenvalues -- -1.35466 -1.19039 -1.14358 -1.05982 -1.02190 Alpha occ. eigenvalues -- -0.91287 -0.86360 -0.84671 -0.80683 -0.80473 Alpha occ. eigenvalues -- -0.73329 -0.70076 -0.69540 -0.67128 -0.65430 Alpha occ. eigenvalues -- -0.63871 -0.61741 -0.61136 -0.59740 -0.59631 Alpha occ. eigenvalues -- -0.57233 -0.56528 -0.53250 -0.52069 -0.50550 Alpha occ. eigenvalues -- -0.49572 -0.47167 -0.45485 -0.44670 -0.43306 Alpha occ. eigenvalues -- -0.35811 -0.32408 Alpha virt. eigenvalues -- 0.05367 0.06203 0.16465 0.17426 0.23259 Alpha virt. eigenvalues -- 0.24831 0.26674 0.27478 0.29615 0.31219 Alpha virt. eigenvalues -- 0.32100 0.33348 0.33466 0.36217 0.37296 Alpha virt. eigenvalues -- 0.37995 0.39308 0.40822 0.41208 0.42012 Alpha virt. eigenvalues -- 0.45382 0.47612 0.51461 0.55798 0.56716 Alpha virt. eigenvalues -- 0.60178 0.63622 0.66875 0.83527 0.86314 Alpha virt. eigenvalues -- 0.88202 0.92711 0.93467 0.97546 0.98747 Alpha virt. eigenvalues -- 0.99497 1.00347 1.00491 1.01657 1.02716 Alpha virt. eigenvalues -- 1.03486 1.04778 1.05377 1.07394 1.07625 Alpha virt. eigenvalues -- 1.11354 1.12667 1.14108 1.18655 1.20964 Alpha virt. eigenvalues -- 1.24483 1.26674 1.27971 1.28906 1.31420 Alpha virt. eigenvalues -- 1.32342 1.33617 1.35118 1.35375 1.36751 Alpha virt. eigenvalues -- 1.38069 1.38860 1.42482 1.44047 1.48849 Alpha virt. eigenvalues -- 1.51329 1.54554 1.57962 1.71801 1.75154 Alpha virt. eigenvalues -- 1.79781 1.85328 1.91702 1.92388 1.93707 Alpha virt. eigenvalues -- 1.94971 1.98492 1.99643 2.01561 2.08993 Alpha virt. eigenvalues -- 2.10000 2.19727 2.23427 2.35296 2.42229 Alpha virt. eigenvalues -- 2.59909 2.97588 3.43812 3.53909 3.80386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.584377 0.286722 -0.092519 0.211802 0.395305 0.381266 2 C 0.286722 5.446364 -0.051487 -0.061028 -0.057646 -0.029858 3 C -0.092519 -0.051487 5.398553 0.252655 0.002648 0.004348 4 C 0.211802 -0.061028 0.252655 5.504139 -0.043443 -0.040722 5 H 0.395305 -0.057646 0.002648 -0.043443 0.483033 -0.023291 6 H 0.381266 -0.029858 0.004348 -0.040722 -0.023291 0.475275 7 H -0.045421 0.003501 -0.035843 0.396250 -0.004794 0.000996 8 H -0.033113 0.001437 -0.062544 0.385817 0.002482 -0.002385 9 C -0.157968 0.340686 -0.106090 0.007663 -0.013849 0.006032 10 H 0.004240 -0.029782 0.001307 -0.000162 0.000160 -0.000048 11 C -0.035642 -0.150584 0.398740 -0.125129 0.002016 0.000851 12 H -0.000025 0.003181 -0.029502 0.002929 -0.000151 0.000000 13 H 0.004785 0.000190 0.394404 -0.040560 -0.000085 -0.000066 14 H -0.046521 0.399334 0.000073 0.002785 0.001127 -0.002234 15 C 0.000008 0.001445 -0.010430 -0.000427 0.000001 0.000000 16 C -0.004955 -0.024955 0.156093 -0.020362 -0.000037 0.000469 17 C -0.002347 0.156177 -0.026305 -0.002290 0.000514 0.000245 18 C 0.000067 -0.002419 0.002007 -0.000030 -0.000001 0.000001 19 O 0.000000 0.000038 0.000095 -0.000001 0.000000 0.000000 20 H 0.000083 0.001107 -0.000477 -0.001156 0.000004 0.000003 21 H -0.000170 -0.006481 0.001105 -0.000030 -0.000001 0.000029 22 O 0.000000 -0.000002 -0.001031 0.000000 0.000000 0.000000 23 O 0.000001 -0.000449 0.000012 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.045421 -0.033113 -0.157968 0.004240 -0.035642 -0.000025 2 C 0.003501 0.001437 0.340686 -0.029782 -0.150584 0.003181 3 C -0.035843 -0.062544 -0.106090 0.001307 0.398740 -0.029502 4 C 0.396250 0.385817 0.007663 -0.000162 -0.125129 0.002929 5 H -0.004794 0.002482 -0.013849 0.000160 0.002016 -0.000151 6 H 0.000996 -0.002385 0.006032 -0.000048 0.000851 0.000000 7 H 0.469711 -0.025339 -0.000040 0.000002 -0.002916 0.000037 8 H -0.025339 0.487649 -0.000099 0.000003 0.006755 -0.000063 9 C -0.000040 -0.000099 5.401575 0.398655 0.428238 -0.035509 10 H 0.000002 0.000003 0.398655 0.390220 -0.027542 -0.000844 11 C -0.002916 0.006755 0.428238 -0.027542 5.414660 0.399019 12 H 0.000037 -0.000063 -0.035509 -0.000844 0.399019 0.410257 13 H -0.002047 -0.000502 0.004674 -0.000019 -0.056574 -0.004116 14 H -0.000027 -0.000052 -0.056008 -0.004253 0.006648 -0.000053 15 C -0.000004 0.000206 0.000081 0.000003 -0.000164 -0.000014 16 C 0.001073 -0.004876 -0.007312 -0.000066 -0.009452 0.000380 17 C -0.000034 0.000756 -0.009930 0.000875 -0.016780 -0.000101 18 C 0.000000 -0.000002 -0.000516 -0.000007 -0.000069 -0.000010 19 O 0.000000 0.000000 -0.000012 0.000000 -0.000007 0.000000 20 H 0.000014 0.001089 -0.000006 0.000000 -0.000069 0.000000 21 H 0.000001 -0.000047 -0.000432 -0.000004 0.000026 0.000001 22 O 0.000000 -0.000005 0.000001 0.000000 0.000020 -0.000001 23 O 0.000000 0.000000 0.000173 -0.000021 0.000098 0.000000 13 14 15 16 17 18 1 C 0.004785 -0.046521 0.000008 -0.004955 -0.002347 0.000067 2 C 0.000190 0.399334 0.001445 -0.024955 0.156177 -0.002419 3 C 0.394404 0.000073 -0.010430 0.156093 -0.026305 0.002007 4 C -0.040560 0.002785 -0.000427 -0.020362 -0.002290 -0.000030 5 H -0.000085 0.001127 0.000001 -0.000037 0.000514 -0.000001 6 H -0.000066 -0.002234 0.000000 0.000469 0.000245 0.000001 7 H -0.002047 -0.000027 -0.000004 0.001073 -0.000034 0.000000 8 H -0.000502 -0.000052 0.000206 -0.004876 0.000756 -0.000002 9 C 0.004674 -0.056008 0.000081 -0.007312 -0.009930 -0.000516 10 H -0.000019 -0.004253 0.000003 -0.000066 0.000875 -0.000007 11 C -0.056574 0.006648 -0.000164 -0.009452 -0.016780 -0.000069 12 H -0.004116 -0.000053 -0.000014 0.000380 -0.000101 -0.000010 13 H 0.455498 0.000002 0.000800 -0.007045 0.000299 -0.000017 14 H 0.000002 0.466493 -0.000006 0.000217 -0.006092 0.000003 15 C 0.000800 -0.000006 4.558270 0.188405 -0.088590 -0.134083 16 C -0.007045 0.000217 0.188405 5.942042 0.068839 -0.111369 17 C 0.000299 -0.006092 -0.088590 0.068839 5.824147 0.174513 18 C -0.000017 0.000003 -0.134083 -0.111369 0.174513 4.645055 19 O -0.000002 0.000000 0.187785 -0.077592 -0.071721 0.199757 20 H -0.000005 -0.000019 -0.035323 0.387301 -0.062472 0.007996 21 H -0.000006 0.000344 0.005422 -0.051416 0.391696 -0.045259 22 O 0.000689 0.000000 0.513750 -0.070984 0.003928 -0.001357 23 O 0.000000 0.000017 -0.001177 0.003962 -0.069344 0.502264 19 20 21 22 23 1 C 0.000000 0.000083 -0.000170 0.000000 0.000001 2 C 0.000038 0.001107 -0.006481 -0.000002 -0.000449 3 C 0.000095 -0.000477 0.001105 -0.001031 0.000012 4 C -0.000001 -0.001156 -0.000030 0.000000 0.000000 5 H 0.000000 0.000004 -0.000001 0.000000 0.000000 6 H 0.000000 0.000003 0.000029 0.000000 0.000000 7 H 0.000000 0.000014 0.000001 0.000000 0.000000 8 H 0.000000 0.001089 -0.000047 -0.000005 0.000000 9 C -0.000012 -0.000006 -0.000432 0.000001 0.000173 10 H 0.000000 0.000000 -0.000004 0.000000 -0.000021 11 C -0.000007 -0.000069 0.000026 0.000020 0.000098 12 H 0.000000 0.000000 0.000001 -0.000001 0.000000 13 H -0.000002 -0.000005 -0.000006 0.000689 0.000000 14 H 0.000000 -0.000019 0.000344 0.000000 0.000017 15 C 0.187785 -0.035323 0.005422 0.513750 -0.001177 16 C -0.077592 0.387301 -0.051416 -0.070984 0.003962 17 C -0.071721 -0.062472 0.391696 0.003928 -0.069344 18 C 0.199757 0.007996 -0.045259 -0.001357 0.502264 19 O 8.447654 0.001054 0.001166 -0.032222 -0.031357 20 H 0.001054 0.439549 -0.003584 -0.000389 -0.000043 21 H 0.001166 -0.003584 0.425784 -0.000019 -0.000087 22 O -0.032222 -0.000389 -0.000019 8.160949 -0.000001 23 O -0.031357 -0.000043 -0.000087 -0.000001 8.148939 Mulliken atomic charges: 1 1 C -0.449974 2 C -0.225489 3 C -0.195814 4 C -0.428699 5 H 0.256009 6 H 0.229089 7 H 0.244879 8 H 0.242834 9 C -0.200007 10 H 0.267285 11 C -0.232145 12 H 0.254586 13 H 0.249701 14 H 0.238222 15 C 0.814042 16 C -0.358362 17 C -0.265984 18 C 0.763476 19 O -0.624637 20 H 0.265342 21 H 0.281960 22 O -0.573325 23 O -0.552989 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035124 2 C 0.012732 3 C 0.053887 4 C 0.059015 9 C 0.067278 11 C 0.022440 15 C 0.814042 16 C -0.093020 17 C 0.015977 18 C 0.763476 19 O -0.624637 22 O -0.573325 23 O -0.552989 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.342519 2 C -0.655292 3 C -0.410012 4 C -1.076269 5 H 0.562814 6 H 0.551261 7 H 0.705553 8 H 0.310216 9 C -0.485271 10 H 0.749917 11 C -0.533000 12 H 0.677201 13 H 0.541349 14 H 0.643707 15 C -0.072286 16 C -0.537934 17 C -0.544017 18 C 0.000285 19 O -0.436818 20 H 0.557696 21 H 0.613727 22 O 0.123422 23 O 0.056267 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.228443 2 C -0.011584 3 C 0.131336 4 C -0.060500 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.264646 10 H 0.000000 11 C 0.144202 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.072286 16 C 0.019763 17 C 0.069710 18 C 0.000285 19 O -0.436818 20 H 0.000000 21 H 0.000000 22 O 0.123422 23 O 0.056267 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2173.9670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7843 Y= 0.1691 Z= -2.2318 Tot= 7.1440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.2952 YY= -88.6058 ZZ= -69.2891 XY= 0.1906 XZ= -6.9519 YZ= 0.0292 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8985 YY= -8.2091 ZZ= 11.1076 XY= 0.1906 XZ= -6.9519 YZ= 0.0292 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.2136 YYY= 3.1101 ZZZ= 2.2670 XYY= -36.5531 XXY= 7.1858 XXZ= -11.4371 XZZ= 5.9169 YZZ= 0.2408 YYZ= -4.5561 XYZ= -1.0767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1709.9151 YYYY= -892.3584 ZZZZ= -316.5745 XXXY= 15.6991 XXXZ= -18.6127 YYYX= -6.3267 YYYZ= 3.2354 ZZZX= -6.6503 ZZZY= -0.3868 XXYY= -455.2003 XXZZ= -323.9304 YYZZ= -178.8486 XXYZ= 2.5584 YYXZ= -20.5388 ZZXY= -2.4166 N-N= 7.838919161498D+02 E-N=-2.984243626760D+03 KE= 6.036161281841D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.226 -12.435 119.568 -10.767 -2.844 89.340 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 -0.024240152 0.001759962 0.041214280 2 6 -0.014338037 -0.059463790 0.015227417 3 6 0.026376915 0.042753894 -0.034387847 4 6 0.005669909 -0.024814388 0.034275965 5 1 -0.002981766 -0.005247865 -0.004638661 6 1 0.002495532 -0.012463920 0.004794404 7 1 0.001272736 0.012552157 -0.008554138 8 1 -0.013792790 -0.013202220 0.000586178 9 6 0.001419751 0.080528782 -0.018523887 10 1 0.004707786 0.006435293 0.005943253 11 6 0.022959118 -0.021477792 0.014287864 12 1 0.004795757 0.008532624 0.009240948 13 1 -0.010486713 0.008956862 0.017562441 14 1 0.005507941 -0.003089996 0.018503725 15 6 -0.082550692 0.084645873 -0.014779115 16 6 -0.045393411 0.046293021 -0.010473163 17 6 0.061188003 -0.014422566 -0.004655605 18 6 0.136560077 -0.040400052 -0.018111467 19 8 -0.028292400 -0.055522245 -0.042669753 20 1 -0.026898273 0.013800803 -0.020570065 21 1 0.001263407 -0.018859462 -0.012185379 22 8 0.076340754 -0.075086187 0.009244850 23 8 -0.101583452 0.037791211 0.018667756 ------------------------------------------------------------------- Cartesian Forces: Max 0.136560077 RMS 0.037320125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108601703 RMS 0.012594858 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 --- -0.02550 -0.00328 -0.00105 0.00146 0.00237 Eigenvalues --- 0.00361 0.00518 0.00599 0.00851 0.00907 Eigenvalues --- 0.01045 0.01115 0.01166 0.01386 0.01501 Eigenvalues --- 0.01644 0.01952 0.02093 0.02165 0.02332 Eigenvalues --- 0.02399 0.02823 0.03009 0.03325 0.03507 Eigenvalues --- 0.03685 0.03876 0.04047 0.04739 0.05498 Eigenvalues --- 0.05953 0.06560 0.07092 0.07894 0.09692 Eigenvalues --- 0.11816 0.13010 0.13371 0.14153 0.16731 Eigenvalues --- 0.19221 0.20399 0.21305 0.22752 0.24764 Eigenvalues --- 0.25426 0.26338 0.26592 0.27273 0.28187 Eigenvalues --- 0.29280 0.29412 0.30294 0.31136 0.37957 Eigenvalues --- 0.39889 0.40202 0.40475 0.40580 0.40667 Eigenvalues --- 0.43841 0.63631 0.64320 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R14 1 0.33498 0.29797 0.24850 0.24108 0.22981 R9 R15 R7 D91 R22 1 0.22857 0.21248 0.20838 0.17406 0.14830 RFO step: Lambda0=1.072336418D-02 Lambda=-1.11953430D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.01939013 RMS(Int)= 0.00045859 Iteration 2 RMS(Cart)= 0.00036907 RMS(Int)= 0.00023882 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00023882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00482 0.00549 0.00000 -0.00622 -0.00650 2.99832 R2 2.93141 0.00721 0.00000 0.00378 0.00404 2.93545 R3 2.02201 0.00482 0.00000 0.00439 0.00439 2.02640 R4 2.02201 0.00931 0.00000 0.00549 0.00549 2.02749 R5 2.56648 0.04663 0.00000 0.01807 0.01799 2.58447 R6 2.02201 0.00873 0.00000 0.00449 0.00447 2.02647 R7 5.45906 0.01427 0.00000 0.04713 0.04698 5.50603 R8 4.37571 -0.01453 0.00000 -0.01588 -0.01581 4.35990 R9 5.30133 -0.01364 0.00000 -0.04437 -0.04463 5.25670 R10 2.80098 0.02979 0.00000 0.01805 0.01912 2.82010 R11 2.72777 0.00754 0.00000 -0.02882 -0.02871 2.69906 R12 2.02201 0.00679 0.00000 0.00265 0.00264 2.02465 R13 4.40302 -0.01046 0.00000 0.12470 0.12476 4.52778 R14 5.57471 0.01414 0.00000 0.08327 0.08264 5.65735 R15 5.59677 -0.00214 0.00000 0.11493 0.11496 5.71173 R16 2.02201 0.00783 0.00000 0.00564 0.00564 2.02765 R17 2.02201 0.00004 0.00000 0.00187 0.00200 2.02401 R18 5.61031 -0.01449 0.00000 0.02757 0.02731 5.63762 R19 5.14218 -0.00543 0.00000 0.00830 0.00822 5.15040 R20 2.02201 0.00008 0.00000 0.00054 0.00054 2.02254 R21 2.65390 -0.01943 0.00000 -0.00123 -0.00090 2.65300 R22 5.62861 -0.01168 0.00000 -0.03379 -0.03345 5.59516 R23 2.02201 0.00177 0.00000 0.00133 0.00133 2.02334 R24 5.45010 -0.00694 0.00000 0.10670 0.10678 5.55688 R25 5.39110 -0.00929 0.00000 -0.02596 -0.02594 5.36516 R26 2.88501 -0.02714 0.00000 -0.02787 -0.02781 2.85719 R27 2.69749 -0.01456 0.00000 -0.01097 -0.01076 2.68672 R28 2.37803 -0.10636 0.00000 -0.04789 -0.04789 2.33014 R29 2.52864 0.05250 0.00000 0.01990 0.01981 2.54845 R30 2.02201 0.00604 0.00000 0.00288 0.00287 2.02487 R31 2.91917 -0.01392 0.00000 -0.01130 -0.01148 2.90769 R32 2.02201 0.01356 0.00000 0.00566 0.00567 2.02768 R33 2.73421 -0.02731 0.00000 -0.03312 -0.03303 2.70118 R34 2.37803 -0.10860 0.00000 -0.04854 -0.04854 2.32949 A1 1.96096 0.00280 0.00000 0.00717 0.00681 1.96777 A2 1.80036 -0.00131 0.00000 -0.00003 -0.00006 1.80030 A3 1.98944 -0.00358 0.00000 -0.00614 -0.00598 1.98346 A4 1.92018 -0.00547 0.00000 -0.01031 -0.01017 1.91001 A5 1.87093 0.00757 0.00000 0.01102 0.01112 1.88205 A6 1.92167 -0.00081 0.00000 -0.00305 -0.00310 1.91857 A7 1.79941 0.00634 0.00000 0.01825 0.01783 1.81724 A8 1.87425 0.00218 0.00000 0.00971 0.00964 1.88388 A9 1.62192 -0.00856 0.00000 -0.00872 -0.00858 1.61334 A10 2.05028 0.00029 0.00000 -0.01440 -0.01445 2.03583 A11 2.06193 -0.00088 0.00000 -0.01712 -0.01719 2.04474 A12 1.99745 0.00814 0.00000 0.01360 0.01330 2.01074 A13 1.78702 -0.01598 0.00000 -0.01912 -0.01893 1.76809 A14 2.15039 -0.01045 0.00000 -0.00926 -0.00892 2.14147 A15 2.29535 0.00701 0.00000 -0.00787 -0.00800 2.28735 A16 1.56360 -0.00403 0.00000 -0.01443 -0.01440 1.54919 A17 0.74564 0.01145 0.00000 0.00417 0.00409 0.74973 A18 1.95432 0.00721 0.00000 0.02905 0.02792 1.98224 A19 2.00017 0.00114 0.00000 0.01778 0.01652 2.01669 A20 1.76788 -0.00882 0.00000 -0.04556 -0.04503 1.72285 A21 1.44322 -0.01121 0.00000 -0.03335 -0.03292 1.41030 A22 1.87382 0.00369 0.00000 0.02244 0.02204 1.89586 A23 1.96411 -0.00072 0.00000 -0.02420 -0.02407 1.94004 A24 1.54155 -0.00976 0.00000 -0.02043 -0.02013 1.52141 A25 2.21936 0.00116 0.00000 -0.02221 -0.02222 2.19715 A26 2.27257 0.00642 0.00000 -0.00064 -0.00079 2.27178 A27 1.94349 -0.00404 0.00000 -0.01766 -0.01751 1.92598 A28 0.68064 0.01050 0.00000 -0.00369 -0.00367 0.67697 A29 1.81792 0.00115 0.00000 0.00876 0.00867 1.82659 A30 1.89402 0.00389 0.00000 0.00037 0.00017 1.89420 A31 1.97909 -0.00336 0.00000 -0.00222 -0.00234 1.97675 A32 1.58411 0.00110 0.00000 -0.00400 -0.00392 1.58019 A33 2.03733 -0.00621 0.00000 -0.02586 -0.02569 2.01163 A34 1.83556 0.00793 0.00000 0.01810 0.01809 1.85366 A35 1.90167 -0.00352 0.00000 0.00079 0.00093 1.90260 A36 2.79163 -0.00524 0.00000 0.00650 0.00645 2.79808 A37 2.17726 -0.00433 0.00000 -0.01175 -0.01165 2.16562 A38 1.92881 0.00453 0.00000 0.01814 0.01803 1.94684 A39 2.17699 -0.00020 0.00000 -0.00626 -0.00629 2.17070 A40 2.24237 -0.00584 0.00000 -0.02300 -0.02298 2.21940 A41 1.53411 0.00408 0.00000 0.01762 0.01778 1.55189 A42 2.06021 0.00649 0.00000 0.00932 0.00902 2.06923 A43 2.11151 -0.00626 0.00000 -0.00435 -0.00424 2.10727 A44 2.11139 -0.00023 0.00000 -0.00511 -0.00499 2.10640 A45 1.94411 -0.02799 0.00000 -0.02379 -0.02363 1.92047 A46 2.16923 0.03149 0.00000 0.03406 0.03398 2.20322 A47 2.16944 -0.00349 0.00000 -0.01017 -0.01026 2.15919 A48 1.00440 0.00502 0.00000 -0.00255 -0.00278 1.00162 A49 0.92317 0.00323 0.00000 -0.00465 -0.00471 0.91846 A50 1.20186 0.00305 0.00000 -0.00417 -0.00425 1.19762 A51 1.35288 0.00729 0.00000 -0.00742 -0.00758 1.34530 A52 2.42595 -0.00091 0.00000 -0.02461 -0.02451 2.40144 A53 1.88735 0.00104 0.00000 0.01557 0.01561 1.90295 A54 0.81885 0.00989 0.00000 0.00214 0.00194 0.82079 A55 1.82591 -0.00666 0.00000 -0.01232 -0.01214 1.81377 A56 0.75516 0.00808 0.00000 -0.00120 -0.00144 0.75372 A57 2.25377 0.00055 0.00000 0.00053 0.00023 2.25400 A58 1.82621 -0.00357 0.00000 -0.02683 -0.02672 1.79950 A59 1.55387 -0.00477 0.00000 -0.00333 -0.00298 1.55089 A60 0.93934 0.00953 0.00000 -0.00261 -0.00280 0.93654 A61 2.24959 0.00179 0.00000 0.01048 0.01019 2.25978 A62 2.05339 -0.00349 0.00000 -0.02589 -0.02581 2.02759 A63 1.21122 -0.00689 0.00000 -0.00406 -0.00370 1.20752 A64 1.51248 -0.00727 0.00000 -0.00181 -0.00164 1.51084 A65 2.08774 -0.00309 0.00000 -0.01974 -0.01984 2.06789 A66 2.03469 -0.00116 0.00000 -0.01404 -0.01395 2.02074 A67 1.91016 0.00140 0.00000 0.00300 0.00263 1.91279 A68 1.96828 -0.00006 0.00000 0.00969 0.00949 1.97777 A69 1.91208 0.00731 0.00000 0.02132 0.02123 1.93331 A70 0.98845 0.00514 0.00000 0.00172 0.00152 0.98997 A71 2.11697 -0.00151 0.00000 -0.03007 -0.03012 2.08685 A72 0.84893 -0.00036 0.00000 -0.00631 -0.00652 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2.56349 D130 0.39438 -0.00185 0.00000 -0.01896 -0.01931 0.37507 D131 -1.42114 -0.00403 0.00000 -0.02440 -0.02445 -1.44559 D132 2.78033 -0.00131 0.00000 -0.00661 -0.00686 2.77348 D133 -0.90067 0.00541 0.00000 0.01261 0.01262 -0.88805 D134 -1.89481 0.00507 0.00000 0.02071 0.02064 -1.87417 D135 -2.21922 0.00015 0.00000 0.03300 0.03320 -2.18602 D136 -2.69499 -0.00176 0.00000 0.03294 0.03337 -2.66162 D137 -2.06297 0.00235 0.00000 0.01316 0.01331 -2.04966 D138 0.03651 -0.00348 0.00000 -0.00822 -0.00817 0.02834 D139 2.16965 0.00685 0.00000 0.02786 0.02792 2.19757 D140 2.21170 0.00564 0.00000 0.01600 0.01595 2.22765 D141 1.21757 0.00529 0.00000 0.02410 0.02396 1.24153 D142 0.89315 0.00037 0.00000 0.03639 0.03652 0.92968 D143 0.41738 -0.00153 0.00000 0.03633 0.03669 0.45407 D144 1.04941 0.00258 0.00000 0.01655 0.01663 1.06604 D145 -3.13430 -0.00325 0.00000 -0.00483 -0.00485 -3.13915 D146 -1.00116 0.00708 0.00000 0.03125 0.03125 -0.96992 D147 0.16518 0.00710 0.00000 0.00510 0.00533 0.17051 D148 -2.94719 0.00617 0.00000 0.00083 0.00122 -2.94598 D149 0.52778 0.01041 0.00000 0.01620 0.01614 0.54392 D150 -0.13950 -0.00199 0.00000 0.00459 0.00457 -0.13493 D151 2.26465 -0.00201 0.00000 -0.01270 -0.01256 2.25209 D152 -1.94416 0.00675 0.00000 0.01373 0.01357 -1.93059 D153 0.83974 0.01141 0.00000 0.00980 0.00999 0.84973 D154 0.17247 -0.00100 0.00000 -0.00180 -0.00158 0.17088 D155 2.57661 -0.00102 0.00000 -0.01910 -0.01872 2.55790 D156 -1.63220 0.00775 0.00000 0.00733 0.00742 -1.62478 D157 -0.24318 0.00227 0.00000 0.02812 0.02796 -0.21521 D158 -0.91045 -0.01013 0.00000 0.01652 0.01639 -0.89406 D159 1.49370 -0.01016 0.00000 -0.00078 -0.00074 1.49296 D160 -2.71512 -0.00139 0.00000 0.02565 0.02540 -2.68972 D161 -1.94394 0.01167 0.00000 0.03698 0.03687 -1.90707 D162 -2.61121 -0.00074 0.00000 0.02537 0.02529 -2.58592 D163 -0.20707 -0.00076 0.00000 0.00808 0.00816 -0.19891 D164 1.86730 0.00800 0.00000 0.03451 0.03430 1.90160 D165 2.17283 0.00593 0.00000 0.00860 0.00836 2.18119 D166 1.50555 -0.00647 0.00000 -0.00300 -0.00321 1.50234 D167 -2.37348 -0.00650 0.00000 -0.02030 -0.02034 -2.39383 D168 -0.29911 0.00227 0.00000 0.00613 0.00580 -0.29332 D169 2.28319 -0.00445 0.00000 0.01009 0.00986 2.29305 D170 -0.88192 -0.00091 0.00000 0.01589 0.01568 -0.86623 D171 1.23828 -0.00813 0.00000 0.01093 0.01105 1.24933 D172 -1.92682 -0.00460 0.00000 0.01672 0.01687 -1.90995 D173 2.09402 -0.01113 0.00000 -0.00340 -0.00361 2.09041 D174 -1.07108 -0.00760 0.00000 0.00240 0.00221 -1.06887 D175 2.70900 -0.00220 0.00000 0.00602 0.00603 2.71503 D176 -0.45611 0.00133 0.00000 0.01181 0.01185 -0.44425 D177 0.33672 -0.00417 0.00000 -0.01317 -0.01291 0.32382 D178 -2.82838 -0.00064 0.00000 -0.00737 -0.00708 -2.83546 D179 -1.86379 -0.00947 0.00000 -0.02835 -0.02866 -1.89245 D180 1.25429 -0.00594 0.00000 -0.02256 -0.02284 1.23145 D181 -0.30185 -0.00587 0.00000 0.00287 0.00256 -0.29928 D182 2.86324 -0.01002 0.00000 -0.00346 -0.00366 2.85957 Item Value Threshold Converged? Maximum Force 0.108602 0.000450 NO RMS Force 0.012595 0.000300 NO Maximum Displacement 0.107154 0.001800 NO RMS Displacement 0.019365 0.001200 NO Predicted change in Energy=-3.231380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.927359 -0.185184 -0.693673 2 6 0 -0.519167 -0.021879 0.018906 3 6 0 -1.753215 2.206737 -0.445750 4 6 0 -2.754899 1.129405 -0.696831 5 1 0 -1.662900 -0.442752 -1.700449 6 1 0 -2.538442 -0.957105 -0.267247 7 1 0 -3.279054 1.200127 -1.630403 8 1 0 -3.462144 1.185903 0.105526 9 6 0 0.189481 0.788756 -0.824383 10 1 0 1.145719 0.537985 -1.234543 11 6 0 -0.499212 1.982581 -1.091672 12 1 0 -0.081782 2.719267 -1.746998 13 1 0 -2.079846 3.202457 -0.668794 14 1 0 -0.107129 -1.001162 0.164483 15 6 0 -1.204122 3.291839 2.433669 16 6 0 -1.568898 1.915414 1.925320 17 6 0 -0.504458 1.095030 2.037637 18 6 0 0.648351 2.060948 2.362567 19 8 0 0.157968 3.315653 2.840514 20 1 0 -2.425205 1.495922 2.414108 21 1 0 -0.525311 0.320111 2.779523 22 8 0 -1.947701 4.274636 2.473994 23 8 0 1.848329 1.801401 2.251797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586645 0.000000 3 C 2.411032 2.589499 0.000000 4 C 1.553376 2.614619 1.492332 0.000000 5 H 1.072324 2.107473 2.932954 2.161340 0.000000 6 H 1.072904 2.243658 3.264711 2.141243 1.756474 7 H 2.150263 3.439549 2.178268 1.072985 2.305626 8 H 2.207750 3.182350 2.065538 1.071058 3.025118 9 C 2.333808 1.367643 2.434769 2.966763 2.390695 10 H 3.203018 2.157875 3.436676 3.981674 3.011188 11 C 2.626255 2.291646 1.428280 2.443754 2.758083 12 H 3.598818 3.289925 2.179363 3.282692 3.535600 13 H 3.391163 3.647601 1.071399 2.180374 3.811261 14 H 2.171518 1.072363 3.656856 3.505975 2.492030 15 C 4.732127 4.157039 3.125701 4.108657 5.590043 16 C 3.376408 2.913667 2.395999 2.983301 4.326197 17 C 3.335214 2.307158 2.993742 3.541607 4.204765 18 C 4.584756 3.345745 3.698028 4.670096 5.302687 19 O 5.393972 4.422568 3.960031 5.077134 6.169402 20 H 3.568231 3.416679 3.022518 3.149758 4.611849 21 H 3.779438 2.781727 3.933127 4.208451 4.684679 22 O 5.470332 5.150555 3.583147 4.538522 6.305620 23 O 5.184413 3.730307 4.517983 5.507785 5.743275 6 7 8 9 10 6 H 0.000000 7 H 2.657132 0.000000 8 H 2.363190 1.745616 0.000000 9 C 3.286335 3.584638 3.789040 0.000000 10 H 4.091943 4.491520 4.842312 1.070284 0.000000 11 C 3.671497 2.937684 3.293470 1.403909 2.193870 12 H 4.662677 3.541741 4.148482 2.156774 2.554870 13 H 4.203987 2.524306 2.564530 3.316626 4.221818 14 H 2.469739 4.257745 4.005353 2.066311 2.428142 15 C 5.208539 5.019690 3.867025 4.338486 5.153760 16 C 3.741487 4.009917 2.725475 3.452843 4.387617 17 C 3.696057 4.600429 3.534009 2.960830 3.706824 18 C 5.116660 5.666509 4.770336 3.462035 3.937764 19 O 5.931717 6.023095 5.012106 4.451705 5.029630 20 H 3.635908 4.144228 2.549687 4.221906 5.194400 21 H 3.868693 5.273043 4.065076 3.703876 4.353451 22 O 5.935865 5.298225 4.176537 5.253399 6.106149 23 O 5.761831 6.459339 5.760767 3.638696 3.774182 11 12 13 14 15 11 C 0.000000 12 H 1.070704 0.000000 13 H 2.040913 2.321262 0.000000 14 H 3.261039 4.182821 4.717666 0.000000 15 C 3.826105 4.366402 3.224927 4.978198 0.000000 16 C 3.201715 4.042724 2.940574 3.707254 1.511961 17 C 3.252744 4.140080 3.774634 2.839119 2.339303 18 C 3.640715 4.225518 4.235002 3.844325 2.225265 19 O 4.203695 4.632324 4.163636 5.085893 1.421753 20 H 4.029488 4.929808 3.540596 4.082857 2.171806 21 H 4.213150 5.142185 4.755564 2.959573 3.067827 22 O 4.479466 4.870072 3.323274 6.046122 1.233056 23 O 4.089322 4.534112 5.091499 4.004380 3.401755 16 17 18 19 20 16 C 0.000000 17 C 1.348583 0.000000 18 C 2.264632 1.538682 0.000000 19 O 2.404229 2.452465 1.429403 0.000000 20 H 1.071517 1.997927 3.125485 3.188421 0.000000 21 H 2.088954 1.073000 2.140525 3.073087 2.263991 22 O 2.451625 3.518985 3.413549 2.342612 2.820080 23 O 3.434680 2.465853 1.232713 2.344539 4.287511 21 22 23 21 H 0.000000 22 O 4.213646 0.000000 23 O 2.847259 4.536089 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 -2.701967 -0.046602 -0.786462 2 6 0 -1.640562 1.111053 -0.561306 3 6 0 -1.154599 -1.063770 0.757591 4 6 0 -2.231450 -1.412273 -0.215032 5 1 0 -3.556302 0.295274 -0.235908 6 1 0 -2.965576 -0.194430 -1.815918 7 1 0 -3.080476 -1.917506 0.203527 8 1 0 -1.776879 -2.044470 -0.950461 9 6 0 -1.655099 1.318776 0.790392 10 1 0 -1.834100 2.268989 1.249261 11 6 0 -1.417322 0.129409 1.497377 12 1 0 -1.409559 0.122370 2.568030 13 1 0 -0.883827 -1.839842 1.444825 14 1 0 -1.938298 1.952352 -1.155892 15 6 0 1.860606 -1.074705 -0.066073 16 6 0 0.605192 -0.725335 -0.832821 17 6 0 0.558757 0.606124 -1.041953 18 6 0 1.677296 1.142036 -0.131342 19 8 0 2.592223 0.106645 0.234809 20 1 0 0.510583 -1.258719 -1.757321 21 1 0 0.714353 0.978788 -2.036056 22 8 0 2.209366 -2.203911 0.285618 23 8 0 1.800283 2.313382 0.232533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599152 0.7037604 0.5509415 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 785.7095472191 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) = -605.462819023 A.U. after 15 cycles Convg = 0.6464D-08 -V/T = 2.0028 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 -0.020874274 0.002773645 0.037523125 2 6 -0.009759095 -0.047804458 0.005745835 3 6 0.019929826 0.034343499 -0.035838643 4 6 0.009422326 -0.018993842 0.032598112 5 1 -0.002941590 -0.005239024 -0.003392259 6 1 0.002802267 -0.009619034 0.003844035 7 1 0.001337696 0.010692375 -0.006652318 8 1 -0.011571814 -0.011108057 0.000379412 9 6 -0.003474887 0.062158094 -0.009910193 10 1 0.004595268 0.006858199 0.006331703 11 6 0.018446047 -0.017722902 0.012674716 12 1 0.004705740 0.007842588 0.009659111 13 1 -0.010220989 0.006541432 0.016066077 14 1 0.005255687 -0.000699262 0.016240173 15 6 -0.054993746 0.061500816 -0.013650930 16 6 -0.032191137 0.030433439 -0.003350667 17 6 0.044289292 -0.009063749 -0.003650697 18 6 0.097963186 -0.030087073 -0.017300466 19 8 -0.022054232 -0.041293961 -0.034501831 20 1 -0.023086678 0.012552756 -0.020807496 21 1 0.000752911 -0.017009985 -0.014662550 22 8 0.051133528 -0.053315072 0.007433870 23 8 -0.069465331 0.026259577 0.015221880 ------------------------------------------------------------------- Cartesian Forces: Max 0.097963186 RMS 0.027737024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074517398 RMS 0.009356803 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 --- -0.02609 -0.00373 -0.00123 0.00146 0.00237 Eigenvalues --- 0.00361 0.00518 0.00600 0.00849 0.00904 Eigenvalues --- 0.01044 0.01114 0.01166 0.01386 0.01500 Eigenvalues --- 0.01642 0.01951 0.02090 0.02164 0.02331 Eigenvalues --- 0.02399 0.02818 0.03007 0.03309 0.03503 Eigenvalues --- 0.03685 0.03875 0.04044 0.04737 0.05487 Eigenvalues --- 0.05947 0.06559 0.07089 0.07893 0.09688 Eigenvalues --- 0.11811 0.13007 0.13370 0.14153 0.16726 Eigenvalues --- 0.19217 0.20395 0.21303 0.22752 0.24807 Eigenvalues --- 0.25423 0.26334 0.26591 0.27269 0.28185 Eigenvalues --- 0.29277 0.29408 0.30275 0.31132 0.37919 Eigenvalues --- 0.39888 0.40202 0.40475 0.40579 0.40666 Eigenvalues --- 0.43825 0.63676 0.64785 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R25 R14 1 0.32905 0.30524 0.24758 0.24040 0.23207 R15 R9 R7 D91 R22 1 0.22045 0.21990 0.20763 0.17274 0.14342 RFO step: Lambda0=6.688124273D-03 Lambda=-8.05120932D-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)= 0.02330042 RMS(Int)= 0.00056657 Iteration 2 RMS(Cart)= 0.00046355 RMS(Int)= 0.00029791 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00029791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99832 0.00316 0.00000 -0.01086 -0.01124 2.98709 R2 2.93545 0.00556 0.00000 0.00284 0.00319 2.93864 R3 2.02640 0.00372 0.00000 0.00457 0.00457 2.03097 R4 2.02749 0.00685 0.00000 0.00473 0.00473 2.03222 R5 2.58447 0.03493 0.00000 0.01436 0.01429 2.59876 R6 2.02647 0.00648 0.00000 0.00381 0.00377 2.03024 R7 5.50603 0.01054 0.00000 0.04117 0.04086 5.54689 R8 4.35990 -0.01219 0.00000 -0.02946 -0.02938 4.33052 R9 5.25670 -0.01274 0.00000 -0.06290 -0.06324 5.19346 R10 2.82010 0.02291 0.00000 0.01711 0.01837 2.83847 R11 2.69906 0.00527 0.00000 -0.02907 -0.02887 2.67019 R12 2.02465 0.00504 0.00000 0.00231 0.00244 2.02709 R13 4.52778 -0.00798 0.00000 0.11585 0.11578 4.64356 R14 5.65735 0.01022 0.00000 0.07622 0.07552 5.73287 R15 5.71173 -0.00254 0.00000 0.10068 0.10057 5.81230 R16 2.02765 0.00584 0.00000 0.00529 0.00529 2.03294 R17 2.02401 0.00019 0.00000 0.00237 0.00264 2.02664 R18 5.63762 -0.01369 0.00000 0.01253 0.01231 5.64993 R19 5.15040 -0.00551 0.00000 0.00050 0.00043 5.15084 R20 2.02254 0.00007 0.00000 0.00060 0.00060 2.02314 R21 2.65300 -0.01528 0.00000 -0.00107 -0.00056 2.65244 R22 5.59516 -0.01247 0.00000 -0.05421 -0.05372 5.54143 R23 2.02334 0.00132 0.00000 0.00117 0.00117 2.02451 R24 5.55688 -0.00559 0.00000 0.09683 0.09686 5.65374 R25 5.36516 -0.00831 0.00000 -0.04193 -0.04187 5.32329 R26 2.85719 -0.02010 0.00000 -0.02472 -0.02463 2.83256 R27 2.68672 -0.01051 0.00000 -0.00911 -0.00895 2.67777 R28 2.33014 -0.07309 0.00000 -0.03308 -0.03308 2.29706 R29 2.54845 0.03892 0.00000 0.01710 0.01715 2.56560 R30 2.02487 0.00475 0.00000 0.00251 0.00260 2.02748 R31 2.90769 -0.01054 0.00000 -0.01136 -0.01155 2.89614 R32 2.02768 0.00995 0.00000 0.00397 0.00398 2.03166 R33 2.70118 -0.02042 0.00000 -0.02994 -0.02991 2.67127 R34 2.32949 -0.07452 0.00000 -0.03334 -0.03334 2.29615 A1 1.96777 0.00230 0.00000 0.00710 0.00667 1.97444 A2 1.80030 -0.00132 0.00000 -0.00055 -0.00059 1.79971 A3 1.98346 -0.00283 0.00000 -0.00580 -0.00563 1.97783 A4 1.91001 -0.00440 0.00000 -0.01061 -0.01044 1.89957 A5 1.88205 0.00636 0.00000 0.01270 0.01281 1.89486 A6 1.91857 -0.00082 0.00000 -0.00447 -0.00452 1.91405 A7 1.81724 0.00544 0.00000 0.02199 0.02141 1.83866 A8 1.88388 0.00213 0.00000 0.01247 0.01232 1.89621 A9 1.61334 -0.00718 0.00000 -0.01099 -0.01078 1.60256 A10 2.03583 -0.00083 0.00000 -0.01914 -0.01918 2.01664 A11 2.04474 -0.00170 0.00000 -0.02385 -0.02396 2.02078 A12 2.01074 0.00678 0.00000 0.01529 0.01484 2.02558 A13 1.76809 -0.01314 0.00000 -0.02484 -0.02459 1.74350 A14 2.14147 -0.00859 0.00000 -0.00965 -0.00922 2.13225 A15 2.28735 0.00516 0.00000 -0.00809 -0.00827 2.27909 A16 1.54919 -0.00327 0.00000 -0.01656 -0.01649 1.53270 A17 0.74973 0.00865 0.00000 0.00514 0.00510 0.75483 A18 1.98224 0.00551 0.00000 0.02906 0.02753 2.00977 A19 2.01669 0.00124 0.00000 0.01735 0.01590 2.03258 A20 1.72285 -0.00756 0.00000 -0.05060 -0.04997 1.67288 A21 1.41030 -0.00910 0.00000 -0.03412 -0.03355 1.37675 A22 1.89586 0.00346 0.00000 0.02526 0.02477 1.92064 A23 1.94004 -0.00172 0.00000 -0.03017 -0.02995 1.91009 A24 1.52141 -0.00819 0.00000 -0.02430 -0.02390 1.49751 A25 2.19715 0.00005 0.00000 -0.02473 -0.02484 2.17230 A26 2.27178 0.00479 0.00000 0.00072 0.00050 2.27228 A27 1.92598 -0.00344 0.00000 -0.02202 -0.02183 1.90414 A28 0.67697 0.00801 0.00000 -0.00208 -0.00204 0.67493 A29 1.82659 0.00153 0.00000 0.01198 0.01189 1.83848 A30 1.89420 0.00306 0.00000 0.00094 0.00073 1.89492 A31 1.97675 -0.00292 0.00000 -0.00371 -0.00386 1.97290 A32 1.58019 0.00073 0.00000 -0.00386 -0.00380 1.57639 A33 2.01163 -0.00529 0.00000 -0.02856 -0.02829 1.98334 A34 1.85366 0.00668 0.00000 0.02029 0.02024 1.87390 A35 1.90260 -0.00314 0.00000 -0.00113 -0.00101 1.90158 A36 2.79808 -0.00396 0.00000 0.00535 0.00536 2.80344 A37 2.16562 -0.00385 0.00000 -0.01335 -0.01321 2.15240 A38 1.94684 0.00434 0.00000 0.02082 0.02066 1.96750 A39 2.17070 -0.00048 0.00000 -0.00738 -0.00741 2.16328 A40 2.21940 -0.00517 0.00000 -0.02670 -0.02669 2.19271 A41 1.55189 0.00352 0.00000 0.01910 0.01928 1.57118 A42 2.06923 0.00496 0.00000 0.00931 0.00893 2.07816 A43 2.10727 -0.00497 0.00000 -0.00466 -0.00452 2.10275 A44 2.10640 0.00001 0.00000 -0.00498 -0.00483 2.10157 A45 1.92047 -0.02125 0.00000 -0.02114 -0.02091 1.89956 A46 2.20322 0.02444 0.00000 0.03149 0.03138 2.23460 A47 2.15919 -0.00318 0.00000 -0.01029 -0.01042 2.14877 A48 1.00162 0.00430 0.00000 -0.00005 -0.00032 1.00130 A49 0.91846 0.00259 0.00000 -0.00365 -0.00376 0.91470 A50 1.19762 0.00260 0.00000 -0.00269 -0.00279 1.19483 A51 1.34530 0.00599 0.00000 -0.00398 -0.00419 1.34110 A52 2.40144 -0.00147 0.00000 -0.03245 -0.03227 2.36916 A53 1.90295 0.00108 0.00000 0.02089 0.02093 1.92388 A54 0.82079 0.00786 0.00000 0.00334 0.00319 0.82398 A55 1.81377 -0.00603 0.00000 -0.01607 -0.01581 1.79796 A56 0.75372 0.00640 0.00000 0.00001 -0.00024 0.75348 A57 2.25400 0.00003 0.00000 0.00003 -0.00036 2.25364 A58 1.79950 -0.00262 0.00000 -0.02963 -0.02956 1.76993 A59 1.55089 -0.00411 0.00000 -0.00483 -0.00433 1.54656 A60 0.93654 0.00760 0.00000 -0.00131 -0.00146 0.93508 A61 2.25978 0.00140 0.00000 0.01406 0.01373 2.27351 A62 2.02759 -0.00252 0.00000 -0.03011 -0.03000 1.99758 A63 1.20752 -0.00604 0.00000 -0.00786 -0.00731 1.20021 A64 1.51084 -0.00632 0.00000 -0.00449 -0.00414 1.50670 A65 2.06789 -0.00183 0.00000 -0.01562 -0.01590 2.05199 A66 2.02074 -0.00183 0.00000 -0.02152 -0.02138 1.99935 A67 1.91279 0.00069 0.00000 0.00170 0.00122 1.91402 A68 1.97777 0.00048 0.00000 0.01218 0.01189 1.98966 A69 1.93331 0.00623 0.00000 0.02438 0.02431 1.95762 A70 0.98997 0.00446 0.00000 0.00457 0.00432 0.99429 A71 2.08685 -0.00199 0.00000 -0.03832 -0.03836 2.04849 A72 0.84241 -0.00021 0.00000 -0.00462 -0.00489 0.83752 A73 1.35437 0.00653 0.00000 0.01010 0.00983 1.36420 A74 1.82821 -0.00383 0.00000 -0.00876 -0.00880 1.81940 A75 2.55643 0.00066 0.00000 -0.00902 -0.00957 2.54686 A76 0.72738 0.01015 0.00000 0.01351 0.01347 0.74084 A77 1.73900 -0.00373 0.00000 0.01567 0.01521 1.75421 A78 1.66440 -0.00983 0.00000 -0.04111 -0.04077 1.62363 A79 2.21203 0.00417 0.00000 -0.01135 -0.01142 2.20061 A80 2.09978 0.00023 0.00000 0.03591 0.03590 2.13568 A81 2.09204 -0.00357 0.00000 -0.04659 -0.04654 2.04550 A82 1.49640 -0.00569 0.00000 -0.02625 -0.02630 1.47010 A83 1.79986 0.00415 0.00000 0.00938 0.00952 1.80938 A84 2.07325 0.00063 0.00000 0.00427 0.00476 2.07801 A85 1.89855 0.00318 0.00000 0.01777 0.01685 1.91539 A86 1.94401 -0.02405 0.00000 -0.02402 -0.02418 1.91983 A87 2.18728 0.02729 0.00000 0.02677 0.02684 2.21413 A88 2.15175 -0.00319 0.00000 -0.00265 -0.00258 2.14917 A89 1.79085 0.03984 0.00000 0.03777 0.03787 1.82872 D1 -1.20352 0.01599 0.00000 0.04284 0.04297 -1.16055 D2 2.93482 0.00400 0.00000 0.00657 0.00643 2.94125 D3 0.58194 0.00101 0.00000 0.01634 0.01643 0.59837 D4 0.79389 0.00379 0.00000 0.02436 0.02431 0.81820 D5 1.22303 0.00739 0.00000 0.02883 0.02882 1.25185 D6 0.85483 0.01110 0.00000 0.03335 0.03343 0.88826 D7 -1.29002 -0.00089 0.00000 -0.00291 -0.00310 -1.29312 D8 2.64029 -0.00389 0.00000 0.00685 0.00689 2.64718 D9 2.85224 -0.00111 0.00000 0.01488 0.01477 2.86701 D10 -3.00181 0.00249 0.00000 0.01934 0.01929 -2.98253 D11 2.93123 0.00783 0.00000 0.02467 0.02480 2.95603 D12 0.78638 -0.00416 0.00000 -0.01160 -0.01173 0.77465 D13 -1.56650 -0.00716 0.00000 -0.00183 -0.00174 -1.56824 D14 -1.35454 -0.00438 0.00000 0.00619 0.00614 -1.34841 D15 -0.92541 -0.00077 0.00000 0.01066 0.01066 -0.91476 D16 0.33232 -0.00140 0.00000 0.01733 0.01699 0.34931 D17 2.48885 -0.00513 0.00000 -0.00906 -0.00929 2.47957 D18 -1.67901 -0.00885 0.00000 -0.01225 -0.01257 -1.69158 D19 -0.56611 -0.00393 0.00000 -0.01939 -0.01955 -0.58566 D20 -1.66040 0.00162 0.00000 0.02048 0.02037 -1.64003 D21 0.49614 -0.00212 0.00000 -0.00591 -0.00590 0.49023 D22 2.61146 -0.00584 0.00000 -0.00910 -0.00918 2.60228 D23 -2.55883 -0.00092 0.00000 -0.01624 -0.01617 -2.57499 D24 2.53627 0.00137 0.00000 0.02444 0.02432 2.56059 D25 -1.59038 -0.00236 0.00000 -0.00195 -0.00195 -1.59233 D26 0.52494 -0.00608 0.00000 -0.00514 -0.00523 0.51971 D27 1.63784 -0.00116 0.00000 -0.01228 -0.01222 1.62562 D28 -2.18062 -0.00765 0.00000 -0.04481 -0.04523 -2.22585 D29 0.95237 -0.00726 0.00000 -0.03377 -0.03451 0.91786 D30 -0.12118 0.00222 0.00000 -0.00664 -0.00654 -0.12772 D31 3.01181 0.00262 0.00000 0.00440 0.00418 3.01599 D32 2.43662 0.00228 0.00000 -0.03140 -0.03147 2.40514 D33 -0.71358 0.00267 0.00000 -0.02036 -0.02075 -0.73434 D34 1.72694 -0.00258 0.00000 -0.02348 -0.02347 1.70347 D35 -1.42326 -0.00219 0.00000 -0.01244 -0.01275 -1.43601 D36 -0.96780 -0.00758 0.00000 -0.01530 -0.01521 -0.98301 D37 -0.33857 -0.00102 0.00000 -0.00824 -0.00838 -0.34695 D38 -0.06387 0.00046 0.00000 -0.00998 -0.01002 -0.07389 D39 -1.03655 -0.00577 0.00000 -0.00987 -0.00981 -1.04636 D40 -2.25796 -0.00398 0.00000 -0.01851 -0.01842 -2.27638 D41 0.93801 -0.00617 0.00000 -0.03597 -0.03601 0.90200 D42 0.86346 -0.00485 0.00000 0.00241 0.00224 0.86570 D43 1.49268 0.00170 0.00000 0.00948 0.00907 1.50175 D44 1.76738 0.00319 0.00000 0.00774 0.00744 1.77481 D45 0.79470 -0.00305 0.00000 0.00785 0.00764 0.80234 D46 -0.42671 -0.00126 0.00000 -0.00079 -0.00096 -0.42767 D47 2.76926 -0.00344 0.00000 -0.01826 -0.01855 2.75070 D48 -3.00076 -0.00593 0.00000 -0.01808 -0.01799 -3.01875 D49 -2.37154 0.00063 0.00000 -0.01102 -0.01116 -2.38269 D50 -2.09684 0.00212 0.00000 -0.01276 -0.01279 -2.10963 D51 -3.06951 -0.00412 0.00000 -0.01265 -0.01259 -3.08210 D52 1.99226 -0.00233 0.00000 -0.02129 -0.02119 1.97106 D53 -1.09496 -0.00451 0.00000 -0.03876 -0.03878 -1.13374 D54 3.06992 -0.00740 0.00000 0.01401 0.01427 3.08419 D55 -2.58404 -0.00085 0.00000 0.02108 0.02110 -2.56294 D56 -2.30934 0.00064 0.00000 0.01933 0.01947 -2.28987 D57 3.00117 -0.00560 0.00000 0.01944 0.01967 3.02084 D58 1.77976 -0.00381 0.00000 0.01080 0.01106 1.79082 D59 -1.30746 -0.00599 0.00000 -0.00666 -0.00652 -1.31399 D60 -0.91025 -0.00393 0.00000 -0.02055 -0.02027 -0.93052 D61 -2.45878 -0.00276 0.00000 -0.03720 -0.03643 -2.49521 D62 0.65942 -0.00577 0.00000 -0.04919 -0.05037 0.60905 D63 -1.41956 -0.00765 0.00000 -0.04251 -0.04344 -1.46299 D64 2.75507 -0.00522 0.00000 -0.03804 -0.03892 2.71615 D65 2.86722 0.00532 0.00000 0.02904 0.02896 2.89618 D66 0.78825 0.00345 0.00000 0.03572 0.03590 0.82414 D67 -1.32032 0.00587 0.00000 0.04019 0.04041 -1.27991 D68 -0.92375 0.00570 0.00000 -0.00483 -0.00477 -0.92852 D69 -3.00273 0.00383 0.00000 0.00185 0.00217 -3.00057 D70 1.17189 0.00625 0.00000 0.00632 0.00668 1.17857 D71 -1.52673 -0.00261 0.00000 -0.01094 -0.01122 -1.53795 D72 2.67747 -0.00448 0.00000 -0.00426 -0.00428 2.67319 D73 0.56891 -0.00206 0.00000 0.00021 0.00023 0.56914 D74 -0.98694 0.01168 0.00000 0.05974 0.06037 -0.92656 D75 2.18034 0.01170 0.00000 0.07443 0.07503 2.25538 D76 3.02626 0.00260 0.00000 -0.00883 -0.00922 3.01704 D77 -0.08964 0.00262 0.00000 0.00585 0.00544 -0.08421 D78 0.91103 0.00248 0.00000 0.00438 0.00455 0.91558 D79 -2.20487 0.00250 0.00000 0.01906 0.01921 -2.18567 D80 0.72826 -0.00005 0.00000 -0.00562 -0.00554 0.72272 D81 -2.38765 -0.00003 0.00000 0.00906 0.00912 -2.37852 D82 0.68453 0.00379 0.00000 0.02392 0.02364 0.70816 D83 -2.43138 0.00381 0.00000 0.03860 0.03830 -2.39308 D84 -0.84389 -0.00307 0.00000 -0.00700 -0.00729 -0.85118 D85 -2.41921 0.00208 0.00000 -0.00083 -0.00134 -2.42055 D86 1.56667 -0.00224 0.00000 -0.03611 -0.03623 1.53045 D87 1.04065 -0.00325 0.00000 0.01453 0.01464 1.05529 D88 1.59905 0.00673 0.00000 0.02442 0.02452 1.62357 D89 1.00499 -0.00133 0.00000 0.01949 0.01962 1.02462 D90 3.06434 -0.00344 0.00000 -0.02617 -0.02596 3.03837 D91 -0.07693 -0.00064 0.00000 0.04652 0.04647 -0.03046 D92 -0.93897 -0.00754 0.00000 -0.01070 -0.01094 -0.94991 D93 -0.38056 0.00244 0.00000 -0.00082 -0.00107 -0.38163 D94 -0.97462 -0.00562 0.00000 -0.00574 -0.00596 -0.98058 D95 1.08473 -0.00773 0.00000 -0.05140 -0.05155 1.03318 D96 -2.05654 -0.00493 0.00000 0.02129 0.02088 -2.03566 D97 -2.89601 -0.00626 0.00000 -0.02312 -0.02302 -2.91903 D98 -2.33761 0.00371 0.00000 -0.01323 -0.01315 -2.35075 D99 -2.93166 -0.00434 0.00000 -0.01816 -0.01804 -2.94970 D100 -0.87231 -0.00645 0.00000 -0.06381 -0.06363 -0.93595 D101 2.26960 -0.00365 0.00000 0.00887 0.00880 2.27841 D102 2.14606 -0.00201 0.00000 0.02636 0.02642 2.17247 D103 2.70446 0.00797 0.00000 0.03625 0.03629 2.74075 D104 2.11040 -0.00008 0.00000 0.03132 0.03140 2.14180 D105 -2.11344 -0.00220 0.00000 -0.01433 -0.01419 -2.12763 D106 1.02848 0.00060 0.00000 0.05835 0.05824 1.08672 D107 0.34581 0.00086 0.00000 0.00693 0.00693 0.35274 D108 2.33113 0.00035 0.00000 0.00460 0.00466 2.33579 D109 2.53074 0.00006 0.00000 -0.03820 -0.03804 2.49270 D110 0.27393 0.00217 0.00000 -0.00416 -0.00391 0.27003 D111 -1.66464 -0.00307 0.00000 -0.02606 -0.02601 -1.69065 D112 -2.54973 0.00129 0.00000 -0.01926 -0.01936 -2.56910 D113 -0.56442 0.00078 0.00000 -0.02159 -0.02162 -0.58604 D114 -0.36481 0.00049 0.00000 -0.06439 -0.06433 -0.42913 D115 -2.62161 0.00260 0.00000 -0.03035 -0.03019 -2.65181 D116 1.72300 -0.00264 0.00000 -0.05225 -0.05229 1.67070 D117 0.03971 0.00056 0.00000 -0.00124 -0.00112 0.03860 D118 -3.12755 0.00046 0.00000 -0.01591 -0.01576 3.13987 D119 -3.11052 0.00093 0.00000 0.00981 0.00965 -3.10087 D120 0.00540 0.00083 0.00000 -0.00486 -0.00500 0.00040 D121 -0.73727 -0.00318 0.00000 -0.01389 -0.01383 -0.75110 D122 2.37865 -0.00328 0.00000 -0.02856 -0.02847 2.35018 D123 2.72523 -0.00023 0.00000 -0.01371 -0.01337 2.71185 D124 -1.38157 -0.00307 0.00000 -0.00553 -0.00535 -1.38692 D125 2.71320 -0.00216 0.00000 -0.03587 -0.03610 2.67710 D126 0.89254 -0.00392 0.00000 -0.03948 -0.03944 0.85310 D127 -1.17158 -0.00149 0.00000 -0.02075 -0.02090 -1.19248 D128 0.38709 0.00047 0.00000 -0.00403 -0.00386 0.38323 D129 2.56349 -0.00238 0.00000 0.00415 0.00416 2.56765 D130 0.37507 -0.00146 0.00000 -0.02620 -0.02659 0.34848 D131 -1.44559 -0.00323 0.00000 -0.02981 -0.02993 -1.47552 D132 2.77348 -0.00080 0.00000 -0.01107 -0.01139 2.76209 D133 -0.88805 0.00451 0.00000 0.01614 0.01612 -0.87193 D134 -1.87417 0.00418 0.00000 0.02081 0.02074 -1.85343 D135 -2.18602 0.00118 0.00000 0.03936 0.03962 -2.14641 D136 -2.66162 -0.00047 0.00000 0.03754 0.03818 -2.62345 D137 -2.04966 0.00197 0.00000 0.01037 0.01059 -2.03907 D138 0.02834 -0.00226 0.00000 -0.00779 -0.00779 0.02055 D139 2.19757 0.00677 0.00000 0.03424 0.03431 2.23188 D140 2.22765 0.00444 0.00000 0.01818 0.01805 2.24570 D141 1.24153 0.00411 0.00000 0.02285 0.02267 1.26420 D142 0.92968 0.00111 0.00000 0.04140 0.04155 0.97123 D143 0.45407 -0.00054 0.00000 0.03958 0.04012 0.49419 D144 1.06604 0.00190 0.00000 0.01241 0.01252 1.07857 D145 -3.13915 -0.00233 0.00000 -0.00576 -0.00586 3.13818 D146 -0.96992 0.00670 0.00000 0.03627 0.03624 -0.93367 D147 0.17051 0.00530 0.00000 0.00268 0.00293 0.17344 D148 -2.94598 0.00486 0.00000 -0.00005 0.00035 -2.94563 D149 0.54392 0.00838 0.00000 0.02373 0.02359 0.56751 D150 -0.13493 -0.00145 0.00000 0.01194 0.01198 -0.12295 D151 2.25209 -0.00203 0.00000 -0.01333 -0.01322 2.23886 D152 -1.93059 0.00563 0.00000 0.01929 0.01909 -1.91150 D153 0.84973 0.00947 0.00000 0.02007 0.02017 0.86990 D154 0.17088 -0.00036 0.00000 0.00828 0.00856 0.17944 D155 2.55790 -0.00095 0.00000 -0.01699 -0.01664 2.54126 D156 -1.62478 0.00672 0.00000 0.01563 0.01567 -1.60911 D157 -0.21521 0.00195 0.00000 0.03616 0.03605 -0.17916 D158 -0.89406 -0.00788 0.00000 0.02437 0.02444 -0.86962 D159 1.49296 -0.00847 0.00000 -0.00090 -0.00076 1.49220 D160 -2.68972 -0.00080 0.00000 0.03172 0.03155 -2.65817 D161 -1.90707 0.00999 0.00000 0.04724 0.04704 -1.86004 D162 -2.58592 0.00016 0.00000 0.03544 0.03543 -2.55049 D163 -0.19891 -0.00042 0.00000 0.01017 0.01023 -0.18868 D164 1.90160 0.00724 0.00000 0.04279 0.04254 1.94414 D165 2.18119 0.00444 0.00000 0.01300 0.01265 2.19384 D166 1.50234 -0.00539 0.00000 0.00121 0.00104 1.50338 D167 -2.39383 -0.00597 0.00000 -0.02407 -0.02416 -2.41799 D168 -0.29332 0.00169 0.00000 0.00856 0.00815 -0.28517 D169 2.29305 -0.00342 0.00000 0.00795 0.00769 2.30074 D170 -0.86623 -0.00061 0.00000 0.01446 0.01421 -0.85202 D171 1.24933 -0.00667 0.00000 0.00613 0.00636 1.25569 D172 -1.90995 -0.00386 0.00000 0.01264 0.01288 -1.89707 D173 2.09041 -0.00912 0.00000 -0.00879 -0.00907 2.08134 D174 -1.06887 -0.00631 0.00000 -0.00227 -0.00254 -1.07142 D175 2.71503 -0.00186 0.00000 0.00363 0.00376 2.71878 D176 -0.44425 0.00095 0.00000 0.01014 0.01028 -0.43397 D177 0.32382 -0.00332 0.00000 -0.01583 -0.01548 0.30834 D178 -2.83546 -0.00051 0.00000 -0.00931 -0.00895 -2.84442 D179 -1.89245 -0.00831 0.00000 -0.03628 -0.03674 -1.92919 D180 1.23145 -0.00549 0.00000 -0.02977 -0.03022 1.20124 D181 -0.29928 -0.00431 0.00000 0.00622 0.00587 -0.29341 D182 2.85957 -0.00743 0.00000 -0.00050 -0.00072 2.85885 Item Value Threshold Converged? Maximum Force 0.074517 0.000450 NO RMS Force 0.009357 0.000300 NO Maximum Displacement 0.117971 0.001800 NO RMS Displacement 0.023295 0.001200 NO Predicted change in Energy=-2.712909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922316 -0.194403 -0.670189 2 6 0 -0.512143 -0.019580 0.022239 3 6 0 -1.765573 2.225135 -0.493412 4 6 0 -2.759140 1.116132 -0.691154 5 1 0 -1.667009 -0.459298 -1.680003 6 1 0 -2.518451 -0.974355 -0.231102 7 1 0 -3.286261 1.171114 -1.627332 8 1 0 -3.467900 1.174421 0.111603 9 6 0 0.194757 0.826188 -0.800052 10 1 0 1.171201 0.600356 -1.176541 11 6 0 -0.500912 2.011206 -1.086235 12 1 0 -0.062292 2.759046 -1.715584 13 1 0 -2.108995 3.218423 -0.708140 14 1 0 -0.083732 -0.992210 0.179402 15 6 0 -1.197050 3.288834 2.420235 16 6 0 -1.589890 1.924669 1.939079 17 6 0 -0.527331 1.084498 2.030291 18 6 0 0.649394 2.019847 2.328985 19 8 0 0.170430 3.266984 2.790985 20 1 0 -2.462751 1.527002 2.419787 21 1 0 -0.551273 0.288782 2.752867 22 8 0 -1.885273 4.289036 2.479468 23 8 0 1.831513 1.764263 2.212102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580699 0.000000 3 C 2.431045 2.622161 0.000000 4 C 1.555061 2.616824 1.502053 0.000000 5 H 1.074744 2.103496 2.936647 2.156978 0.000000 6 H 1.075407 2.236303 3.297327 2.154000 1.757712 7 H 2.154322 3.440140 2.170075 1.075783 2.298476 8 H 2.207648 3.189064 2.089966 1.072454 3.020281 9 C 2.353820 1.375207 2.427751 2.970090 2.427543 10 H 3.233865 2.157555 3.425086 3.993646 3.071120 11 C 2.656726 2.313640 1.413001 2.461064 2.795663 12 H 3.643542 3.308044 2.163315 3.319881 3.596404 13 H 3.418138 3.683484 1.072692 2.200591 3.829556 14 H 2.176854 1.074358 3.692232 3.515791 2.499630 15 C 4.712713 4.143076 3.153412 4.103839 5.575061 16 C 3.377758 2.935288 2.457266 2.989816 4.334398 17 C 3.297599 2.291612 3.033705 3.519692 4.177134 18 C 4.528977 3.290821 3.720232 4.642848 5.252034 19 O 5.323581 4.351249 3.952319 5.033273 6.103368 20 H 3.578164 3.456157 3.075739 3.151922 4.624594 21 H 3.718944 2.748263 3.970178 4.173783 4.631936 22 O 5.479319 5.146613 3.621053 4.569880 6.316289 23 O 5.122031 3.670193 4.524515 5.470197 5.686155 6 7 8 9 10 6 H 0.000000 7 H 2.672458 0.000000 8 H 2.374056 1.748399 0.000000 9 C 3.305625 3.594559 3.790441 0.000000 10 H 4.121541 4.516408 4.848725 1.070601 0.000000 11 C 3.703416 2.959173 3.307271 1.403611 2.189661 12 H 4.709001 3.594898 4.177058 2.154116 2.544016 13 H 4.239647 2.534234 2.587768 3.322425 4.222957 14 H 2.469148 4.266199 4.018891 2.084096 2.439201 15 C 5.191384 5.023180 3.867465 4.286257 5.076743 16 C 3.738483 4.020548 2.725705 3.448835 4.368583 17 C 3.649292 4.582292 3.512321 2.932401 3.661035 18 C 5.055149 5.644658 4.752225 3.379702 3.817846 19 O 5.861062 5.988565 4.979494 4.342076 4.884027 20 H 3.645148 4.145358 2.542116 4.233303 5.195946 21 H 3.790696 5.238780 4.033280 3.669960 4.301656 22 O 5.954107 5.343221 4.220464 5.203181 6.026176 23 O 5.691349 6.425316 5.730950 3.554156 3.643294 11 12 13 14 15 11 C 0.000000 12 H 1.071323 0.000000 13 H 2.046035 2.327007 0.000000 14 H 3.285785 4.202779 4.755928 0.000000 15 C 3.796350 4.321266 3.259345 4.958643 0.000000 16 C 3.216502 4.048000 2.991829 3.724669 1.498926 17 C 3.251495 4.129400 3.815010 2.816963 2.336595 18 C 3.603749 4.172702 4.274274 3.772355 2.242322 19 O 4.130438 4.541071 4.176364 5.002569 1.417016 20 H 4.046659 4.937755 3.573510 4.126195 2.169343 21 H 4.208086 5.129168 4.794566 2.912432 3.086743 22 O 4.451876 4.823130 3.370030 6.035513 1.215551 23 O 4.047247 4.472449 5.115662 3.924050 3.397032 16 17 18 19 20 16 C 0.000000 17 C 1.357659 0.000000 18 C 2.274967 1.532572 0.000000 19 O 2.371978 2.414285 1.413578 0.000000 20 H 1.072895 2.023207 3.152235 3.177887 0.000000 21 H 2.101690 1.075107 2.148922 3.064637 2.301712 22 O 2.443257 3.509250 3.405349 2.316797 2.822388 23 O 3.436025 2.461561 1.215068 2.313542 4.305825 21 22 23 21 H 0.000000 22 O 4.225676 0.000000 23 O 2.854320 4.501163 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 -2.682257 -0.024885 -0.799104 2 6 0 -1.624513 1.122558 -0.547788 3 6 0 -1.179606 -1.089688 0.787784 4 6 0 -2.234096 -1.402978 -0.234989 5 1 0 -3.542474 0.311804 -0.249793 6 1 0 -2.939922 -0.146744 -1.836052 7 1 0 -3.095169 -1.902834 0.172449 8 1 0 -1.783657 -2.033569 -0.976351 9 6 0 -1.598587 1.301476 0.815484 10 1 0 -1.726317 2.254557 1.286130 11 6 0 -1.384769 0.103911 1.515659 12 1 0 -1.340661 0.102015 2.586072 13 1 0 -0.909350 -1.885190 1.454722 14 1 0 -1.903383 1.980555 -1.131156 15 6 0 1.853699 -1.078076 -0.074153 16 6 0 0.616729 -0.748041 -0.853744 17 6 0 0.546916 0.592997 -1.053700 18 6 0 1.640516 1.153184 -0.137726 19 8 0 2.539385 0.124913 0.226824 20 1 0 0.517526 -1.299406 -1.768763 21 1 0 0.673221 0.979897 -2.048793 22 8 0 2.239995 -2.171591 0.289942 23 8 0 1.761370 2.303701 0.233884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570202 0.7120166 0.5590958 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 787.9926578164 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) = -605.489768310 A.U. after 15 cycles Convg = 0.5497D-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 -0.017367767 0.003482498 0.032789062 2 6 -0.006244123 -0.036388308 -0.001775663 3 6 0.013746116 0.025819949 -0.034792448 4 6 0.011864128 -0.013426764 0.030100399 5 1 -0.002930755 -0.005246871 -0.002229071 6 1 0.002681911 -0.006878689 0.003069966 7 1 0.001257043 0.008673173 -0.004914456 8 1 -0.009121565 -0.008739950 0.000055558 9 6 -0.006424232 0.044673450 -0.003125995 10 1 0.004280190 0.007249145 0.006615223 11 6 0.014494273 -0.013665164 0.010648425 12 1 0.004443397 0.006974089 0.009824583 13 1 -0.009697171 0.004134441 0.014416880 14 1 0.004961564 0.001439040 0.014018391 15 6 -0.033096739 0.041970936 -0.013424605 16 6 -0.021833144 0.016820461 0.002515002 17 6 0.030123961 -0.005264454 -0.002386307 18 6 0.065774582 -0.022120462 -0.016021415 19 8 -0.015958754 -0.027755063 -0.026858511 20 1 -0.019120851 0.011359729 -0.020767256 21 1 0.000273507 -0.015165495 -0.016398004 22 8 0.031160362 -0.034927993 0.006679132 23 8 -0.043265936 0.016982301 0.011961110 ------------------------------------------------------------------- Cartesian Forces: Max 0.065774582 RMS 0.019897972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046815440 RMS 0.006649707 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 --- -0.02634 -0.00322 -0.00110 0.00147 0.00238 Eigenvalues --- 0.00359 0.00518 0.00601 0.00844 0.00901 Eigenvalues --- 0.01046 0.01114 0.01166 0.01385 0.01496 Eigenvalues --- 0.01636 0.01949 0.02084 0.02161 0.02329 Eigenvalues --- 0.02397 0.02806 0.03000 0.03272 0.03497 Eigenvalues --- 0.03684 0.03871 0.04037 0.04730 0.05470 Eigenvalues --- 0.05933 0.06557 0.07080 0.07889 0.09672 Eigenvalues --- 0.11796 0.12999 0.13363 0.14141 0.16711 Eigenvalues --- 0.19202 0.20383 0.21297 0.22745 0.24864 Eigenvalues --- 0.25412 0.26325 0.26586 0.27257 0.28177 Eigenvalues --- 0.29273 0.29397 0.30238 0.31119 0.37859 Eigenvalues --- 0.39887 0.40202 0.40475 0.40579 0.40665 Eigenvalues --- 0.43774 0.63689 0.65168 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R25 R14 1 0.32961 0.30511 0.24801 0.23752 0.23142 R15 R9 R7 D91 R22 1 0.22057 0.21705 0.20713 0.16891 0.14106 RFO step: Lambda0=3.506905042D-03 Lambda=-5.88251326D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02491009 RMS(Int)= 0.00055831 Iteration 2 RMS(Cart)= 0.00046790 RMS(Int)= 0.00030438 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00030438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98709 0.00163 0.00000 -0.01251 -0.01296 2.97413 R2 2.93864 0.00401 0.00000 0.00182 0.00212 2.94076 R3 2.03097 0.00269 0.00000 0.00424 0.00424 2.03521 R4 2.03222 0.00476 0.00000 0.00361 0.00361 2.03584 R5 2.59876 0.02460 0.00000 0.00944 0.00917 2.60793 R6 2.03024 0.00452 0.00000 0.00267 0.00252 2.03276 R7 5.54689 0.00727 0.00000 0.01967 0.01929 5.56618 R8 4.33052 -0.00997 0.00000 -0.05390 -0.05383 4.27669 R9 5.19346 -0.01165 0.00000 -0.08925 -0.08951 5.10395 R10 2.83847 0.01657 0.00000 0.01292 0.01414 2.85260 R11 2.67019 0.00383 0.00000 -0.02425 -0.02397 2.64622 R12 2.02709 0.00348 0.00000 0.00159 0.00177 2.02886 R13 4.64356 -0.00599 0.00000 0.10430 0.10415 4.74771 R14 5.73287 0.00694 0.00000 0.06171 0.06103 5.79391 R15 5.81230 -0.00309 0.00000 0.08876 0.08865 5.90095 R16 2.03294 0.00410 0.00000 0.00448 0.00448 2.03741 R17 2.02664 0.00017 0.00000 0.00237 0.00264 2.02928 R18 5.64993 -0.01249 0.00000 -0.00455 -0.00470 5.64524 R19 5.15084 -0.00544 0.00000 -0.01109 -0.01101 5.13982 R20 2.02314 0.00005 0.00000 0.00048 0.00048 2.02362 R21 2.65244 -0.01129 0.00000 -0.00057 -0.00006 2.65238 R22 5.54143 -0.01245 0.00000 -0.07785 -0.07729 5.46414 R23 2.02451 0.00092 0.00000 0.00087 0.00087 2.02538 R24 5.65374 -0.00456 0.00000 0.08939 0.08936 5.74310 R25 5.32329 -0.00743 0.00000 -0.06721 -0.06714 5.25615 R26 2.83256 -0.01340 0.00000 -0.01742 -0.01726 2.81530 R27 2.67777 -0.00676 0.00000 -0.00471 -0.00465 2.67312 R28 2.29706 -0.04606 0.00000 -0.01614 -0.01614 2.28092 R29 2.56560 0.02726 0.00000 0.01334 0.01360 2.57921 R30 2.02748 0.00353 0.00000 0.00148 0.00159 2.02907 R31 2.89614 -0.00719 0.00000 -0.00824 -0.00840 2.88774 R32 2.03166 0.00678 0.00000 0.00186 0.00179 2.03345 R33 2.67127 -0.01369 0.00000 -0.02101 -0.02112 2.65016 R34 2.29615 -0.04682 0.00000 -0.01622 -0.01622 2.27993 A1 1.97444 0.00176 0.00000 0.00672 0.00623 1.98067 A2 1.79971 -0.00120 0.00000 -0.00131 -0.00137 1.79835 A3 1.97783 -0.00206 0.00000 -0.00466 -0.00444 1.97339 A4 1.89957 -0.00336 0.00000 -0.00961 -0.00943 1.89014 A5 1.89486 0.00507 0.00000 0.01264 0.01275 1.90761 A6 1.91405 -0.00084 0.00000 -0.00560 -0.00565 1.90840 A7 1.83866 0.00461 0.00000 0.02398 0.02335 1.86201 A8 1.89621 0.00206 0.00000 0.01263 0.01242 1.90863 A9 1.60256 -0.00588 0.00000 -0.01353 -0.01331 1.58925 A10 2.01664 -0.00164 0.00000 -0.02118 -0.02118 1.99546 A11 2.02078 -0.00228 0.00000 -0.02547 -0.02555 1.99523 A12 2.02558 0.00530 0.00000 0.01361 0.01308 2.03866 A13 1.74350 -0.01035 0.00000 -0.02243 -0.02216 1.72134 A14 2.13225 -0.00680 0.00000 -0.00819 -0.00768 2.12457 A15 2.27909 0.00350 0.00000 -0.00962 -0.00974 2.26934 A16 1.53270 -0.00266 0.00000 -0.01957 -0.01950 1.51319 A17 0.75483 0.00623 0.00000 0.00731 0.00730 0.76212 A18 2.00977 0.00400 0.00000 0.02673 0.02493 2.03471 A19 2.03258 0.00110 0.00000 0.01490 0.01353 2.04611 A20 1.67288 -0.00625 0.00000 -0.04987 -0.04925 1.62363 A21 1.37675 -0.00711 0.00000 -0.03448 -0.03391 1.34284 A22 1.92064 0.00315 0.00000 0.02508 0.02457 1.94521 A23 1.91009 -0.00241 0.00000 -0.03347 -0.03318 1.87691 A24 1.49751 -0.00674 0.00000 -0.02793 -0.02749 1.47003 A25 2.17230 -0.00081 0.00000 -0.02819 -0.02823 2.14408 A26 2.27228 0.00341 0.00000 0.00230 0.00212 2.27440 A27 1.90414 -0.00289 0.00000 -0.01947 -0.01931 1.88483 A28 0.67493 0.00587 0.00000 -0.00080 -0.00076 0.67417 A29 1.83848 0.00175 0.00000 0.01309 0.01313 1.85160 A30 1.89492 0.00223 0.00000 0.00107 0.00084 1.89576 A31 1.97290 -0.00237 0.00000 -0.00321 -0.00337 1.96953 A32 1.57639 0.00046 0.00000 -0.00797 -0.00794 1.56845 A33 1.98334 -0.00433 0.00000 -0.02664 -0.02646 1.95688 A34 1.87390 0.00534 0.00000 0.01859 0.01841 1.89231 A35 1.90158 -0.00266 0.00000 -0.00315 -0.00295 1.89863 A36 2.80344 -0.00279 0.00000 0.00937 0.00938 2.81282 A37 2.15240 -0.00318 0.00000 -0.01267 -0.01259 2.13982 A38 1.96750 0.00386 0.00000 0.02015 0.01998 1.98747 A39 2.16328 -0.00069 0.00000 -0.00750 -0.00748 2.15580 A40 2.19271 -0.00449 0.00000 -0.02772 -0.02770 2.16501 A41 1.57118 0.00293 0.00000 0.01998 0.02015 1.59133 A42 2.07816 0.00358 0.00000 0.00822 0.00787 2.08603 A43 2.10275 -0.00369 0.00000 -0.00445 -0.00432 2.09843 A44 2.10157 0.00009 0.00000 -0.00425 -0.00411 2.09746 A45 1.89956 -0.01503 0.00000 -0.01538 -0.01503 1.88453 A46 2.23460 0.01763 0.00000 0.02427 0.02410 2.25870 A47 2.14877 -0.00260 0.00000 -0.00888 -0.00906 2.13971 A48 1.00130 0.00354 0.00000 0.00273 0.00240 1.00370 A49 0.91470 0.00204 0.00000 -0.00085 -0.00100 0.91370 A50 1.19483 0.00218 0.00000 0.00208 0.00192 1.19676 A51 1.34110 0.00475 0.00000 -0.00117 -0.00142 1.33969 A52 2.36916 -0.00187 0.00000 -0.03548 -0.03536 2.33380 A53 1.92388 0.00105 0.00000 0.02126 0.02134 1.94523 A54 0.82398 0.00596 0.00000 0.00320 0.00303 0.82701 A55 1.79796 -0.00534 0.00000 -0.02115 -0.02091 1.77705 A56 0.75348 0.00481 0.00000 0.00001 -0.00025 0.75323 A57 2.25364 -0.00046 0.00000 -0.00554 -0.00600 2.24764 A58 1.76993 -0.00185 0.00000 -0.02903 -0.02898 1.74095 A59 1.54656 -0.00346 0.00000 -0.00402 -0.00349 1.54306 A60 0.93508 0.00573 0.00000 -0.00239 -0.00256 0.93252 A61 2.27351 0.00092 0.00000 0.00752 0.00711 2.28063 A62 1.99758 -0.00171 0.00000 -0.02638 -0.02630 1.97129 A63 1.20021 -0.00511 0.00000 -0.00722 -0.00670 1.19350 A64 1.50670 -0.00535 0.00000 -0.00926 -0.00894 1.49776 A65 2.05199 -0.00086 0.00000 -0.01685 -0.01711 2.03488 A66 1.99935 -0.00234 0.00000 -0.02138 -0.02120 1.97815 A67 1.91402 0.00020 0.00000 0.00045 -0.00019 1.91382 A68 1.98966 0.00090 0.00000 0.01473 0.01439 2.00405 A69 1.95762 0.00517 0.00000 0.02635 0.02625 1.98388 A70 0.99429 0.00373 0.00000 0.00713 0.00686 1.00115 A71 2.04849 -0.00236 0.00000 -0.04210 -0.04215 2.00634 A72 0.83752 0.00000 0.00000 -0.00168 -0.00198 0.83554 A73 1.36420 0.00532 0.00000 0.01439 0.01413 1.37832 A74 1.81940 -0.00328 0.00000 -0.01512 -0.01518 1.80422 A75 2.54686 0.00042 0.00000 -0.00790 -0.00843 2.53843 A76 0.74084 0.00776 0.00000 0.01579 0.01577 0.75661 A77 1.75421 -0.00277 0.00000 0.01810 0.01763 1.77184 A78 1.62363 -0.00810 0.00000 -0.04651 -0.04630 1.57733 A79 2.20061 0.00282 0.00000 -0.01266 -0.01267 2.18794 A80 2.13568 0.00065 0.00000 0.03864 0.03864 2.17432 A81 2.04550 -0.00354 0.00000 -0.04820 -0.04817 1.99733 A82 1.47010 -0.00478 0.00000 -0.02943 -0.02946 1.44065 A83 1.80938 0.00325 0.00000 0.00831 0.00857 1.81796 A84 2.07801 0.00072 0.00000 0.00495 0.00536 2.08337 A85 1.91539 0.00273 0.00000 0.01994 0.01894 1.93433 A86 1.91983 -0.01728 0.00000 -0.01808 -0.01821 1.90162 A87 2.21413 0.01946 0.00000 0.01890 0.01895 2.23308 A88 2.14917 -0.00216 0.00000 -0.00075 -0.00069 2.14847 A89 1.82872 0.02855 0.00000 0.02865 0.02866 1.85739 D1 -1.16055 0.01328 0.00000 0.04694 0.04712 -1.11343 D2 2.94125 0.00296 0.00000 0.00891 0.00881 2.95006 D3 0.59837 0.00123 0.00000 0.02177 0.02185 0.62021 D4 0.81820 0.00335 0.00000 0.02936 0.02929 0.84748 D5 1.25185 0.00592 0.00000 0.03546 0.03550 1.28735 D6 0.88826 0.00941 0.00000 0.03796 0.03806 0.92633 D7 -1.29312 -0.00091 0.00000 -0.00006 -0.00025 -1.29337 D8 2.64718 -0.00265 0.00000 0.01279 0.01279 2.65997 D9 2.86701 -0.00053 0.00000 0.02038 0.02023 2.88724 D10 -2.98253 0.00205 0.00000 0.02648 0.02645 -2.95608 D11 2.95603 0.00664 0.00000 0.02813 0.02829 2.98432 D12 0.77465 -0.00368 0.00000 -0.00990 -0.01003 0.76462 D13 -1.56824 -0.00542 0.00000 0.00295 0.00301 -1.56523 D14 -1.34841 -0.00330 0.00000 0.01054 0.01045 -1.33796 D15 -0.91476 -0.00072 0.00000 0.01665 0.01667 -0.89809 D16 0.34931 -0.00150 0.00000 0.01125 0.01085 0.36016 D17 2.47957 -0.00444 0.00000 -0.01224 -0.01257 2.46699 D18 -1.69158 -0.00778 0.00000 -0.01756 -0.01789 -1.70946 D19 -0.58566 -0.00366 0.00000 -0.02432 -0.02447 -0.61013 D20 -1.64003 0.00106 0.00000 0.01502 0.01490 -1.62513 D21 0.49023 -0.00188 0.00000 -0.00846 -0.00853 0.48170 D22 2.60228 -0.00521 0.00000 -0.01378 -0.01384 2.58843 D23 -2.57499 -0.00109 0.00000 -0.02055 -0.02042 -2.59542 D24 2.56059 0.00106 0.00000 0.01997 0.01983 2.58042 D25 -1.59233 -0.00187 0.00000 -0.00351 -0.00359 -1.59593 D26 0.51971 -0.00521 0.00000 -0.00883 -0.00891 0.51080 D27 1.62562 -0.00109 0.00000 -0.01559 -0.01549 1.61013 D28 -2.22585 -0.00745 0.00000 -0.04862 -0.04902 -2.27487 D29 0.91786 -0.00682 0.00000 -0.03597 -0.03665 0.88120 D30 -0.12772 0.00170 0.00000 -0.00704 -0.00696 -0.13468 D31 3.01599 0.00233 0.00000 0.00562 0.00540 3.02139 D32 2.40514 0.00085 0.00000 -0.03257 -0.03263 2.37252 D33 -0.73434 0.00147 0.00000 -0.01992 -0.02026 -0.75460 D34 1.70347 -0.00235 0.00000 -0.02853 -0.02851 1.67496 D35 -1.43601 -0.00173 0.00000 -0.01587 -0.01614 -1.45215 D36 -0.98301 -0.00585 0.00000 -0.01684 -0.01674 -0.99975 D37 -0.34695 -0.00111 0.00000 -0.01126 -0.01139 -0.35834 D38 -0.07389 0.00012 0.00000 -0.01410 -0.01412 -0.08801 D39 -1.04636 -0.00450 0.00000 -0.01187 -0.01180 -1.05816 D40 -2.27638 -0.00287 0.00000 -0.01780 -0.01763 -2.29401 D41 0.90200 -0.00567 0.00000 -0.03737 -0.03730 0.86470 D42 0.86570 -0.00313 0.00000 0.00315 0.00297 0.86867 D43 1.50175 0.00161 0.00000 0.00873 0.00832 1.51008 D44 1.77481 0.00284 0.00000 0.00589 0.00559 1.78040 D45 0.80234 -0.00178 0.00000 0.00812 0.00792 0.81026 D46 -0.42767 -0.00016 0.00000 0.00219 0.00208 -0.42559 D47 2.75070 -0.00295 0.00000 -0.01737 -0.01759 2.73311 D48 -3.01875 -0.00463 0.00000 -0.01682 -0.01676 -3.03551 D49 -2.38269 0.00011 0.00000 -0.01124 -0.01141 -2.39410 D50 -2.10963 0.00134 0.00000 -0.01408 -0.01414 -2.12378 D51 -3.08210 -0.00328 0.00000 -0.01185 -0.01182 -3.09392 D52 1.97106 -0.00166 0.00000 -0.01778 -0.01765 1.95341 D53 -1.13374 -0.00445 0.00000 -0.03734 -0.03732 -1.17106 D54 3.08419 -0.00504 0.00000 0.01294 0.01317 3.09736 D55 -2.56294 -0.00029 0.00000 0.01852 0.01852 -2.54441 D56 -2.28987 0.00093 0.00000 0.01568 0.01579 -2.27409 D57 3.02084 -0.00369 0.00000 0.01791 0.01812 3.03896 D58 1.79082 -0.00206 0.00000 0.01198 0.01228 1.80310 D59 -1.31399 -0.00486 0.00000 -0.00758 -0.00739 -1.32138 D60 -0.93052 -0.00311 0.00000 -0.02057 -0.02028 -0.95080 D61 -2.49521 -0.00233 0.00000 -0.03212 -0.03132 -2.52653 D62 0.60905 -0.00571 0.00000 -0.05017 -0.05132 0.55773 D63 -1.46299 -0.00719 0.00000 -0.04526 -0.04610 -1.50909 D64 2.71615 -0.00486 0.00000 -0.03762 -0.03846 2.67769 D65 2.89618 0.00456 0.00000 0.03267 0.03247 2.92865 D66 0.82414 0.00309 0.00000 0.03757 0.03768 0.86183 D67 -1.27991 0.00542 0.00000 0.04521 0.04533 -1.23458 D68 -0.92852 0.00433 0.00000 0.00172 0.00176 -0.92677 D69 -3.00057 0.00285 0.00000 0.00663 0.00698 -2.99359 D70 1.17857 0.00518 0.00000 0.01427 0.01462 1.19319 D71 -1.53795 -0.00202 0.00000 -0.00595 -0.00627 -1.54422 D72 2.67319 -0.00350 0.00000 -0.00104 -0.00105 2.67215 D73 0.56914 -0.00117 0.00000 0.00660 0.00659 0.57574 D74 -0.92656 0.01031 0.00000 0.06330 0.06396 -0.86261 D75 2.25538 0.01064 0.00000 0.07699 0.07763 2.33301 D76 3.01704 0.00168 0.00000 -0.00946 -0.00989 3.00715 D77 -0.08421 0.00202 0.00000 0.00423 0.00379 -0.08042 D78 0.91558 0.00212 0.00000 0.00368 0.00385 0.91943 D79 -2.18567 0.00245 0.00000 0.01737 0.01752 -2.16814 D80 0.72272 0.00011 0.00000 -0.00581 -0.00578 0.71695 D81 -2.37852 0.00045 0.00000 0.00788 0.00790 -2.37063 D82 0.70816 0.00339 0.00000 0.02255 0.02227 0.73043 D83 -2.39308 0.00373 0.00000 0.03624 0.03594 -2.35714 D84 -0.85118 -0.00233 0.00000 -0.00607 -0.00638 -0.85756 D85 -2.42055 0.00147 0.00000 -0.00462 -0.00513 -2.42567 D86 1.53045 -0.00218 0.00000 -0.03629 -0.03642 1.49402 D87 1.05529 -0.00212 0.00000 0.01431 0.01449 1.06978 D88 1.62357 0.00525 0.00000 0.02466 0.02485 1.64842 D89 1.02462 -0.00065 0.00000 0.01882 0.01905 1.04366 D90 3.03837 -0.00299 0.00000 -0.02690 -0.02663 3.01175 D91 -0.03046 0.00008 0.00000 0.04551 0.04555 0.01509 D92 -0.94991 -0.00581 0.00000 -0.01203 -0.01230 -0.96221 D93 -0.38163 0.00155 0.00000 -0.00168 -0.00193 -0.38357 D94 -0.98058 -0.00435 0.00000 -0.00752 -0.00774 -0.98832 D95 1.03318 -0.00669 0.00000 -0.05325 -0.05341 0.97976 D96 -2.03566 -0.00361 0.00000 0.01917 0.01876 -2.01690 D97 -2.91903 -0.00500 0.00000 -0.02148 -0.02145 -2.94047 D98 -2.35075 0.00237 0.00000 -0.01113 -0.01108 -2.36183 D99 -2.94970 -0.00353 0.00000 -0.01697 -0.01688 -2.96659 D100 -0.93595 -0.00587 0.00000 -0.06270 -0.06256 -0.99850 D101 2.27841 -0.00280 0.00000 0.00972 0.00962 2.28802 D102 2.17247 -0.00136 0.00000 0.02500 0.02506 2.19753 D103 2.74075 0.00601 0.00000 0.03535 0.03542 2.77617 D104 2.14180 0.00011 0.00000 0.02950 0.02962 2.17142 D105 -2.12763 -0.00223 0.00000 -0.01622 -0.01606 -2.14368 D106 1.08672 0.00085 0.00000 0.05620 0.05612 1.14284 D107 0.35274 0.00089 0.00000 0.00984 0.00979 0.36253 D108 2.33579 0.00086 0.00000 0.00881 0.00884 2.34464 D109 2.49270 -0.00049 0.00000 -0.03621 -0.03595 2.45674 D110 0.27003 0.00178 0.00000 0.00211 0.00231 0.27234 D111 -1.69065 -0.00267 0.00000 -0.02232 -0.02228 -1.71293 D112 -2.56910 0.00123 0.00000 -0.01957 -0.01973 -2.58883 D113 -0.58604 0.00120 0.00000 -0.02059 -0.02068 -0.60672 D114 -0.42913 -0.00015 0.00000 -0.06562 -0.06548 -0.49461 D115 -2.65181 0.00212 0.00000 -0.02729 -0.02721 -2.67902 D116 1.67070 -0.00234 0.00000 -0.05173 -0.05180 1.61890 D117 0.03860 0.00036 0.00000 -0.00363 -0.00353 0.03506 D118 3.13987 -0.00007 0.00000 -0.01731 -0.01720 3.12266 D119 -3.10087 0.00099 0.00000 0.00913 0.00897 -3.09190 D120 0.00040 0.00056 0.00000 -0.00456 -0.00470 -0.00430 D121 -0.75110 -0.00288 0.00000 -0.01511 -0.01503 -0.76613 D122 2.35018 -0.00331 0.00000 -0.02880 -0.02870 2.32147 D123 2.71185 -0.00059 0.00000 -0.01233 -0.01201 2.69985 D124 -1.38692 -0.00240 0.00000 -0.00424 -0.00404 -1.39095 D125 2.67710 -0.00222 0.00000 -0.03425 -0.03449 2.64261 D126 0.85310 -0.00360 0.00000 -0.03506 -0.03502 0.81808 D127 -1.19248 -0.00155 0.00000 -0.01634 -0.01657 -1.20904 D128 0.38323 0.00053 0.00000 -0.00271 -0.00256 0.38067 D129 2.56765 -0.00128 0.00000 0.00538 0.00541 2.57306 D130 0.34848 -0.00110 0.00000 -0.02462 -0.02505 0.32343 D131 -1.47552 -0.00248 0.00000 -0.02543 -0.02558 -1.50110 D132 2.76209 -0.00043 0.00000 -0.00671 -0.00712 2.75496 D133 -0.87193 0.00363 0.00000 0.02152 0.02152 -0.85042 D134 -1.85343 0.00335 0.00000 0.02580 0.02571 -1.82772 D135 -2.14641 0.00190 0.00000 0.04644 0.04655 -2.09986 D136 -2.62345 0.00062 0.00000 0.04603 0.04653 -2.57692 D137 -2.03907 0.00158 0.00000 0.01584 0.01602 -2.02305 D138 0.02055 -0.00130 0.00000 -0.00553 -0.00555 0.01500 D139 2.23188 0.00650 0.00000 0.04166 0.04175 2.27363 D140 2.24570 0.00336 0.00000 0.02167 0.02159 2.26730 D141 1.26420 0.00308 0.00000 0.02596 0.02579 1.28999 D142 0.97123 0.00163 0.00000 0.04660 0.04663 1.01786 D143 0.49419 0.00035 0.00000 0.04618 0.04661 0.54080 D144 1.07857 0.00130 0.00000 0.01600 0.01609 1.09466 D145 3.13818 -0.00158 0.00000 -0.00538 -0.00547 3.13271 D146 -0.93367 0.00623 0.00000 0.04182 0.04183 -0.89185 D147 0.17344 0.00352 0.00000 -0.00043 -0.00026 0.17318 D148 -2.94563 0.00342 0.00000 -0.00114 -0.00089 -2.94652 D149 0.56751 0.00651 0.00000 0.02269 0.02264 0.59015 D150 -0.12295 -0.00096 0.00000 0.00697 0.00694 -0.11601 D151 2.23886 -0.00204 0.00000 -0.01965 -0.01959 2.21927 D152 -1.91150 0.00463 0.00000 0.01636 0.01615 -1.89535 D153 0.86990 0.00753 0.00000 0.01865 0.01880 0.88870 D154 0.17944 0.00006 0.00000 0.00293 0.00311 0.18255 D155 2.54126 -0.00102 0.00000 -0.02369 -0.02342 2.51783 D156 -1.60911 0.00565 0.00000 0.01232 0.01232 -1.59679 D157 -0.17916 0.00171 0.00000 0.03417 0.03413 -0.14503 D158 -0.86962 -0.00575 0.00000 0.01845 0.01843 -0.85118 D159 1.49220 -0.00684 0.00000 -0.00817 -0.00810 1.48410 D160 -2.65817 -0.00017 0.00000 0.02783 0.02764 -2.63053 D161 -1.86004 0.00839 0.00000 0.05208 0.05196 -1.80808 D162 -2.55049 0.00093 0.00000 0.03636 0.03626 -2.51424 D163 -0.18868 -0.00016 0.00000 0.00974 0.00973 -0.17895 D164 1.94414 0.00651 0.00000 0.04574 0.04547 1.98961 D165 2.19384 0.00308 0.00000 0.01201 0.01170 2.20554 D166 1.50338 -0.00439 0.00000 -0.00371 -0.00400 1.49939 D167 -2.41799 -0.00547 0.00000 -0.03033 -0.03053 -2.44852 D168 -0.28517 0.00120 0.00000 0.00568 0.00521 -0.27996 D169 2.30074 -0.00258 0.00000 0.00685 0.00669 2.30743 D170 -0.85202 -0.00043 0.00000 0.01369 0.01353 -0.83849 D171 1.25569 -0.00532 0.00000 0.00536 0.00548 1.26117 D172 -1.89707 -0.00316 0.00000 0.01219 0.01232 -1.88475 D173 2.08134 -0.00719 0.00000 -0.00774 -0.00802 2.07333 D174 -1.07142 -0.00504 0.00000 -0.00090 -0.00118 -1.07259 D175 2.71878 -0.00155 0.00000 0.00476 0.00505 2.72383 D176 -0.43397 0.00060 0.00000 0.01159 0.01189 -0.42209 D177 0.30834 -0.00256 0.00000 -0.01528 -0.01494 0.29340 D178 -2.84442 -0.00041 0.00000 -0.00844 -0.00810 -2.85251 D179 -1.92919 -0.00716 0.00000 -0.03849 -0.03900 -1.96819 D180 1.20124 -0.00501 0.00000 -0.03166 -0.03216 1.16908 D181 -0.29341 -0.00276 0.00000 0.00837 0.00811 -0.28530 D182 2.85885 -0.00498 0.00000 0.00169 0.00152 2.86037 Item Value Threshold Converged? Maximum Force 0.046815 0.000450 NO RMS Force 0.006650 0.000300 NO Maximum Displacement 0.131490 0.001800 NO RMS Displacement 0.024936 0.001200 NO Predicted change in Energy=-2.163201D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916631 -0.200085 -0.640672 2 6 0 -0.505020 -0.013905 0.029901 3 6 0 -1.777403 2.243750 -0.537134 4 6 0 -2.759855 1.107129 -0.684003 5 1 0 -1.670590 -0.477400 -1.651841 6 1 0 -2.499188 -0.984678 -0.187182 7 1 0 -3.287514 1.145409 -1.623432 8 1 0 -3.473318 1.169757 0.116122 9 6 0 0.200082 0.863883 -0.768148 10 1 0 1.195883 0.663086 -1.106960 11 6 0 -0.500102 2.041231 -1.074141 12 1 0 -0.040078 2.801231 -1.673724 13 1 0 -2.137417 3.234041 -0.743014 14 1 0 -0.060973 -0.978818 0.199818 15 6 0 -1.190747 3.281480 2.402865 16 6 0 -1.612264 1.926343 1.949638 17 6 0 -0.551920 1.069565 2.016266 18 6 0 0.647044 1.978604 2.283293 19 8 0 0.183615 3.223615 2.732639 20 1 0 -2.500908 1.549795 2.420212 21 1 0 -0.576459 0.252995 2.716627 22 8 0 -1.835320 4.299155 2.478576 23 8 0 1.818088 1.719906 2.151594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573842 0.000000 3 C 2.449986 2.652827 0.000000 4 C 1.556185 2.617376 1.509534 0.000000 5 H 1.076987 2.098008 2.942556 2.152658 0.000000 6 H 1.077318 2.228505 3.326589 2.165741 1.757592 7 H 2.157658 3.437992 2.160285 1.078153 2.291016 8 H 2.207369 3.196761 2.111003 1.073849 3.014738 9 C 2.372500 1.380059 2.422364 2.971108 2.465638 10 H 3.263469 2.154957 3.415205 4.002990 3.132774 11 C 2.686623 2.332920 1.400317 2.476134 2.836773 12 H 3.687349 3.323176 2.149632 3.353612 3.661758 13 H 3.442737 3.716352 1.073626 2.216905 3.849505 14 H 2.180898 1.075690 3.724806 3.523674 2.504183 15 C 4.680952 4.118341 3.172482 4.088846 5.549780 16 C 3.365121 2.945495 2.512381 2.987331 4.330362 17 C 3.245577 2.263129 3.066003 3.488244 4.135158 18 C 4.457430 3.221043 3.728680 4.601226 5.185428 19 O 5.245186 4.273236 3.936641 4.981664 6.029863 20 H 3.573859 3.484582 3.122648 3.146293 4.623912 21 H 3.643185 2.700895 3.999041 4.130502 4.562248 22 O 5.475352 5.134997 3.650008 4.587560 6.316879 23 O 5.042939 3.592284 4.520091 5.419748 5.609380 6 7 8 9 10 6 H 0.000000 7 H 2.687292 0.000000 8 H 2.383803 1.749618 0.000000 9 C 3.322764 3.601957 3.790694 0.000000 10 H 4.149056 4.538746 4.853254 1.070855 0.000000 11 C 3.733520 2.978906 3.319067 1.403580 2.185572 12 H 4.752908 3.645561 4.201474 2.151990 2.533868 13 H 4.270530 2.541701 2.604614 3.328991 4.225299 14 H 2.468744 4.271668 4.033296 2.097775 2.446059 15 C 5.159503 5.017000 3.859883 4.223092 4.987069 16 C 3.718424 4.022829 2.719876 3.435082 4.338698 17 C 3.587054 4.553749 3.486424 2.891501 3.602025 18 C 4.978260 5.606912 4.725277 3.279279 3.677720 19 O 5.782086 5.945000 4.943445 4.221862 4.724777 20 H 3.636216 4.139243 2.529593 4.234556 5.185890 21 H 3.696056 5.194452 3.999359 3.622134 4.234286 22 O 5.955325 5.374147 4.249395 5.146375 5.938456 23 O 5.605668 6.375581 5.696032 3.446100 3.481692 11 12 13 14 15 11 C 0.000000 12 H 1.071784 0.000000 13 H 2.052618 2.335032 0.000000 14 H 3.307039 4.218930 4.790484 0.000000 15 C 3.755633 4.263010 3.285572 4.927468 0.000000 16 C 3.223872 4.045485 3.039118 3.729388 1.489794 17 C 3.239975 4.108123 3.848686 2.781436 2.334550 18 C 3.548553 4.099613 4.299753 3.686258 2.255939 19 O 4.044388 4.432209 4.179408 4.912785 1.414556 20 H 4.056506 4.937822 3.602056 4.156599 2.171533 21 H 4.192080 5.104545 4.826214 2.849107 3.106045 22 O 4.416201 4.765319 3.406519 6.016482 1.207009 23 O 3.985300 4.388063 5.130046 3.824056 3.399226 16 17 18 19 20 16 C 0.000000 17 C 1.364858 0.000000 18 C 2.284411 1.528126 0.000000 19 O 2.349721 2.386238 1.402402 0.000000 20 H 1.073739 2.047522 3.179973 3.178985 0.000000 21 H 2.112168 1.076054 2.159274 3.066358 2.339457 22 O 2.441264 3.505866 3.403708 2.301615 2.829381 23 O 3.442487 2.461340 1.206487 2.295704 4.330683 21 22 23 21 H 0.000000 22 O 4.244150 0.000000 23 O 2.864427 4.484065 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 -2.655063 -0.009945 -0.807696 2 6 0 -1.603665 1.128840 -0.534370 3 6 0 -1.195148 -1.115385 0.819905 4 6 0 -2.228151 -1.396346 -0.244358 5 1 0 -3.522031 0.323964 -0.262927 6 1 0 -2.906050 -0.111300 -1.850454 7 1 0 -3.099914 -1.888540 0.155879 8 1 0 -1.784469 -2.030262 -0.988971 9 6 0 -1.533732 1.283151 0.835251 10 1 0 -1.607630 2.238807 1.312735 11 6 0 -1.339786 0.080941 1.533187 12 1 0 -1.253296 0.086108 2.601463 13 1 0 -0.922727 -1.927764 1.466820 14 1 0 -1.864922 2.000473 -1.108051 15 6 0 1.845107 -1.076915 -0.085641 16 6 0 0.622625 -0.768671 -0.879374 17 6 0 0.525862 0.579569 -1.068383 18 6 0 1.593502 1.164177 -0.144505 19 8 0 2.485658 0.146165 0.222158 20 1 0 0.515859 -1.339307 -1.782640 21 1 0 0.618519 0.981092 -2.062408 22 8 0 2.266498 -2.144007 0.289343 23 8 0 1.702515 2.304121 0.235305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2513404 0.7248229 0.5695520 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 790.6593214479 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) = -605.511285122 A.U. after 15 cycles Convg = 0.4556D-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 -0.013941103 0.003887826 0.027580922 2 6 -0.004345796 -0.026703048 -0.006015373 3 6 0.009314111 0.018110325 -0.031553272 4 6 0.012675027 -0.008789028 0.026913147 5 1 -0.002923175 -0.005216766 -0.001276977 6 1 0.002276915 -0.004545379 0.002622736 7 1 0.001113967 0.006719640 -0.003570775 8 1 -0.006890750 -0.006560897 -0.000299830 9 6 -0.007601834 0.030665058 0.000728168 10 1 0.003817301 0.007506726 0.006736776 11 6 0.011134662 -0.010101218 0.008680490 12 1 0.004020306 0.006060840 0.009687745 13 1 -0.008972676 0.002148745 0.012743893 14 1 0.004647639 0.002954652 0.012093451 15 6 -0.020635526 0.030187975 -0.013277116 16 6 -0.013844306 0.007806301 0.006841635 17 6 0.019701894 -0.002701421 -0.001508627 18 6 0.045891661 -0.016904524 -0.014760587 19 8 -0.010976897 -0.017874900 -0.021348248 20 1 -0.015511755 0.010294175 -0.020245894 21 1 0.000066413 -0.013439575 -0.016996807 22 8 0.020132718 -0.024861814 0.006214635 23 8 -0.029148796 0.011356305 0.010009909 ------------------------------------------------------------------- Cartesian Forces: Max 0.045891661 RMS 0.014939890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031820186 RMS 0.004898090 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 --- -0.02605 -0.00222 0.00008 0.00149 0.00243 Eigenvalues --- 0.00360 0.00518 0.00602 0.00840 0.00912 Eigenvalues --- 0.01059 0.01113 0.01169 0.01384 0.01493 Eigenvalues --- 0.01629 0.01946 0.02075 0.02158 0.02329 Eigenvalues --- 0.02394 0.02793 0.02991 0.03233 0.03490 Eigenvalues --- 0.03681 0.03867 0.04028 0.04716 0.05457 Eigenvalues --- 0.05916 0.06553 0.07064 0.07882 0.09641 Eigenvalues --- 0.11770 0.12986 0.13347 0.14110 0.16681 Eigenvalues --- 0.19174 0.20364 0.21287 0.22730 0.24854 Eigenvalues --- 0.25394 0.26309 0.26579 0.27236 0.28161 Eigenvalues --- 0.29267 0.29379 0.30201 0.31099 0.37795 Eigenvalues --- 0.39886 0.40202 0.40474 0.40578 0.40663 Eigenvalues --- 0.43699 0.63687 0.65160 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R14 1 0.33831 0.29713 0.24385 0.24184 0.22709 R9 R15 R7 D91 R22 1 0.22409 0.21317 0.20706 0.16337 0.14515 RFO step: Lambda0=1.958364717D-03 Lambda=-4.62171559D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.02858747 RMS(Int)= 0.00070700 Iteration 2 RMS(Cart)= 0.00060391 RMS(Int)= 0.00044147 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00044147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97413 0.00072 0.00000 -0.02655 -0.02631 2.94782 R2 2.94076 0.00274 0.00000 0.00050 0.00124 2.94200 R3 2.03521 0.00187 0.00000 0.00432 0.00432 2.03953 R4 2.03584 0.00318 0.00000 0.00273 0.00273 2.03856 R5 2.60793 0.01682 0.00000 0.00168 0.00355 2.61148 R6 2.03276 0.00309 0.00000 0.00201 0.00226 2.03502 R7 5.56618 0.00455 0.00000 0.05918 0.05851 5.62469 R8 4.27669 -0.00816 0.00000 0.08623 0.08616 4.36285 R9 5.10395 -0.01044 0.00000 0.03409 0.03417 5.13812 R10 2.85260 0.01152 0.00000 0.01551 0.01536 2.86796 R11 2.64622 0.00284 0.00000 -0.01905 -0.01972 2.62650 R12 2.02886 0.00230 0.00000 0.00407 0.00415 2.03301 R13 4.74771 -0.00457 0.00000 -0.05459 -0.05476 4.69295 R14 5.79391 0.00431 0.00000 0.01171 0.01087 5.80478 R15 5.90095 -0.00356 0.00000 -0.11420 -0.11514 5.78581 R16 2.03741 0.00280 0.00000 0.00370 0.00370 2.04111 R17 2.02928 0.00005 0.00000 0.00368 0.00443 2.03371 R18 5.64524 -0.01104 0.00000 -0.06968 -0.06955 5.57569 R19 5.13982 -0.00517 0.00000 -0.03357 -0.03281 5.10702 R20 2.02362 0.00001 0.00000 0.00056 0.00056 2.02418 R21 2.65238 -0.00820 0.00000 0.00117 0.00167 2.65405 R22 5.46414 -0.01171 0.00000 -0.03442 -0.03470 5.42944 R23 2.02538 0.00060 0.00000 0.00086 0.00086 2.02624 R24 5.74310 -0.00382 0.00000 -0.07293 -0.07277 5.67034 R25 5.25615 -0.00666 0.00000 0.05248 0.05262 5.30877 R26 2.81530 -0.00896 0.00000 -0.01035 -0.01054 2.80476 R27 2.67312 -0.00437 0.00000 -0.01171 -0.01149 2.66163 R28 2.28092 -0.03132 0.00000 -0.01982 -0.01982 2.26109 R29 2.57921 0.01834 0.00000 0.00376 0.00347 2.58267 R30 2.02907 0.00249 0.00000 0.00271 0.00331 2.03238 R31 2.88774 -0.00501 0.00000 -0.01638 -0.01642 2.87132 R32 2.03345 0.00448 0.00000 -0.00001 -0.00019 2.03326 R33 2.65016 -0.00931 0.00000 -0.01360 -0.01325 2.63690 R34 2.27993 -0.03182 0.00000 -0.01998 -0.01998 2.25995 A1 1.98067 0.00125 0.00000 0.00400 0.00370 1.98437 A2 1.79835 -0.00097 0.00000 -0.00190 -0.00177 1.79657 A3 1.97339 -0.00141 0.00000 -0.00298 -0.00303 1.97036 A4 1.89014 -0.00250 0.00000 -0.00648 -0.00648 1.88365 A5 1.90761 0.00391 0.00000 0.01205 0.01224 1.91985 A6 1.90840 -0.00083 0.00000 -0.00653 -0.00657 1.90183 A7 1.86201 0.00384 0.00000 0.03697 0.03525 1.89726 A8 1.90863 0.00193 0.00000 0.03102 0.03043 1.93905 A9 1.58925 -0.00470 0.00000 -0.01904 -0.01875 1.57050 A10 1.99546 -0.00201 0.00000 -0.02850 -0.02841 1.96705 A11 1.99523 -0.00248 0.00000 -0.03772 -0.03776 1.95747 A12 2.03866 0.00398 0.00000 0.02842 0.02589 2.06456 A13 1.72134 -0.00800 0.00000 -0.06358 -0.06305 1.65829 A14 2.12457 -0.00528 0.00000 -0.04734 -0.04749 2.07708 A15 2.26934 0.00220 0.00000 -0.01036 -0.01062 2.25872 A16 1.51319 -0.00222 0.00000 -0.01133 -0.01062 1.50257 A17 0.76212 0.00441 0.00000 -0.00332 -0.00351 0.75861 A18 2.03471 0.00281 0.00000 0.01552 0.01466 2.04937 A19 2.04611 0.00082 0.00000 0.00313 0.00257 2.04869 A20 1.62363 -0.00502 0.00000 -0.02374 -0.02357 1.60005 A21 1.34284 -0.00542 0.00000 -0.01633 -0.01588 1.32696 A22 1.94521 0.00277 0.00000 0.02159 0.02142 1.96663 A23 1.87691 -0.00270 0.00000 -0.02805 -0.02815 1.84876 A24 1.47003 -0.00546 0.00000 -0.01866 -0.01843 1.45160 A25 2.14408 -0.00130 0.00000 -0.00694 -0.00722 2.13686 A26 2.27440 0.00235 0.00000 -0.00696 -0.00724 2.26716 A27 1.88483 -0.00242 0.00000 -0.03269 -0.03271 1.85212 A28 0.67417 0.00421 0.00000 0.01214 0.01197 0.68614 A29 1.85160 0.00177 0.00000 0.01911 0.01889 1.87049 A30 1.89576 0.00153 0.00000 0.00165 0.00157 1.89733 A31 1.96953 -0.00183 0.00000 -0.00856 -0.00862 1.96090 A32 1.56845 0.00025 0.00000 0.01971 0.01982 1.58827 A33 1.95688 -0.00341 0.00000 -0.02448 -0.02481 1.93207 A34 1.89231 0.00409 0.00000 0.02176 0.02164 1.91395 A35 1.89863 -0.00218 0.00000 -0.00972 -0.00917 1.88947 A36 2.81282 -0.00183 0.00000 -0.02322 -0.02345 2.78938 A37 2.13982 -0.00247 0.00000 -0.01183 -0.01031 2.12951 A38 1.98747 0.00323 0.00000 0.01846 0.01833 2.00581 A39 2.15580 -0.00077 0.00000 -0.00690 -0.00848 2.14732 A40 2.16501 -0.00386 0.00000 -0.03989 -0.04022 2.12479 A41 1.59133 0.00233 0.00000 -0.00501 -0.00509 1.58624 A42 2.08603 0.00254 0.00000 0.00787 0.00747 2.09350 A43 2.09843 -0.00262 0.00000 -0.00321 -0.00311 2.09531 A44 2.09746 0.00005 0.00000 -0.00574 -0.00568 2.09178 A45 1.88453 -0.01022 0.00000 -0.01569 -0.01607 1.86846 A46 2.25870 0.01231 0.00000 0.02057 0.02076 2.27946 A47 2.13971 -0.00210 0.00000 -0.00486 -0.00467 2.13504 A48 1.00370 0.00284 0.00000 0.00875 0.00860 1.01230 A49 0.91370 0.00159 0.00000 -0.00180 -0.00196 0.91174 A50 1.19676 0.00182 0.00000 -0.00276 -0.00280 1.19395 A51 1.33969 0.00369 0.00000 0.01691 0.01673 1.35641 A52 2.33380 -0.00205 0.00000 -0.01728 -0.01763 2.31617 A53 1.94523 0.00096 0.00000 0.00230 0.00182 1.94705 A54 0.82701 0.00438 0.00000 0.01772 0.01788 0.84489 A55 1.77705 -0.00463 0.00000 -0.02384 -0.02389 1.75316 A56 0.75323 0.00350 0.00000 0.01390 0.01393 0.76716 A57 2.24764 -0.00086 0.00000 -0.00702 -0.00707 2.24057 A58 1.74095 -0.00128 0.00000 0.00956 0.00914 1.75009 A59 1.54306 -0.00289 0.00000 -0.04019 -0.03983 1.50323 A60 0.93252 0.00414 0.00000 0.01907 0.01909 0.95161 A61 2.28063 0.00044 0.00000 0.01087 0.01101 2.29163 A62 1.97129 -0.00111 0.00000 -0.00303 -0.00393 1.96736 A63 1.19350 -0.00424 0.00000 -0.05331 -0.05241 1.14109 A64 1.49776 -0.00446 0.00000 -0.02317 -0.02290 1.47486 A65 2.03488 -0.00024 0.00000 0.03986 0.03992 2.07481 A66 1.97815 -0.00259 0.00000 -0.05946 -0.05951 1.91865 A67 1.91382 -0.00008 0.00000 0.00009 0.00051 1.91433 A68 2.00405 0.00113 0.00000 0.01580 0.01505 2.01910 A69 1.98388 0.00421 0.00000 0.01978 0.01947 2.00334 A70 1.00115 0.00304 0.00000 0.00659 0.00639 1.00754 A71 2.00634 -0.00249 0.00000 -0.01700 -0.01698 1.98937 A72 0.83554 0.00015 0.00000 0.00029 0.00020 0.83575 A73 1.37832 0.00429 0.00000 0.00559 0.00534 1.38366 A74 1.80422 -0.00281 0.00000 0.00682 0.00694 1.81117 A75 2.53843 0.00018 0.00000 -0.03350 -0.03337 2.50506 A76 0.75661 0.00587 0.00000 0.00690 0.00644 0.76306 A77 1.77184 -0.00196 0.00000 -0.02623 -0.02633 1.74551 A78 1.57733 -0.00667 0.00000 -0.01916 -0.01854 1.55879 A79 2.18794 0.00178 0.00000 -0.00857 -0.00866 2.17928 A80 2.17432 0.00094 0.00000 -0.00406 -0.00453 2.16979 A81 1.99733 -0.00332 0.00000 -0.02850 -0.02844 1.96890 A82 1.44065 -0.00401 0.00000 -0.01942 -0.01868 1.42196 A83 1.81796 0.00242 0.00000 0.01171 0.01147 1.82942 A84 2.08337 0.00077 0.00000 0.01511 0.01439 2.09776 A85 1.93433 0.00236 0.00000 0.02440 0.02392 1.95825 A86 1.90162 -0.01188 0.00000 -0.01740 -0.01760 1.88403 A87 2.23308 0.01345 0.00000 0.02283 0.02292 2.25600 A88 2.14847 -0.00157 0.00000 -0.00540 -0.00532 2.14316 A89 1.85739 0.01969 0.00000 0.02849 0.02860 1.88599 D1 -1.11343 0.01085 0.00000 0.05891 0.05972 -1.05371 D2 2.95006 0.00210 0.00000 -0.02096 -0.02152 2.92854 D3 0.62021 0.00130 0.00000 -0.01094 -0.01084 0.60937 D4 0.84748 0.00288 0.00000 -0.00084 -0.00077 0.84671 D5 1.28735 0.00473 0.00000 -0.00795 -0.00790 1.27945 D6 0.92633 0.00789 0.00000 0.05196 0.05269 0.97901 D7 -1.29337 -0.00085 0.00000 -0.02791 -0.02855 -1.32192 D8 2.65997 -0.00165 0.00000 -0.01789 -0.01787 2.64210 D9 2.88724 -0.00008 0.00000 -0.00779 -0.00780 2.87944 D10 -2.95608 0.00177 0.00000 -0.01490 -0.01492 -2.97101 D11 2.98432 0.00564 0.00000 0.04158 0.04235 3.02667 D12 0.76462 -0.00311 0.00000 -0.03829 -0.03889 0.72574 D13 -1.56523 -0.00391 0.00000 -0.02827 -0.02821 -1.59344 D14 -1.33796 -0.00234 0.00000 -0.01817 -0.01814 -1.35609 D15 -0.89809 -0.00048 0.00000 -0.02528 -0.02526 -0.92335 D16 0.36016 -0.00150 0.00000 -0.00015 0.00000 0.36016 D17 2.46699 -0.00372 0.00000 -0.01748 -0.01792 2.44907 D18 -1.70946 -0.00660 0.00000 -0.03410 -0.03382 -1.74329 D19 -0.61013 -0.00327 0.00000 -0.00556 -0.00550 -0.61562 D20 -1.62513 0.00053 0.00000 0.00397 0.00415 -1.62098 D21 0.48170 -0.00168 0.00000 -0.01335 -0.01377 0.46794 D22 2.58843 -0.00456 0.00000 -0.02997 -0.02967 2.55876 D23 -2.59542 -0.00123 0.00000 -0.00144 -0.00134 -2.59676 D24 2.58042 0.00075 0.00000 0.00872 0.00891 2.58933 D25 -1.59593 -0.00147 0.00000 -0.00860 -0.00902 -1.60495 D26 0.51080 -0.00434 0.00000 -0.02522 -0.02492 0.48588 D27 1.61013 -0.00102 0.00000 0.00331 0.00341 1.61355 D28 -2.27487 -0.00701 0.00000 -0.07181 -0.07337 -2.34824 D29 0.88120 -0.00617 0.00000 -0.05161 -0.05321 0.82799 D30 -0.13468 0.00127 0.00000 0.01741 0.01816 -0.11652 D31 3.02139 0.00211 0.00000 0.03762 0.03833 3.05972 D32 2.37252 -0.00021 0.00000 -0.03828 -0.03776 2.33476 D33 -0.75460 0.00063 0.00000 -0.01808 -0.01760 -0.77219 D34 1.67496 -0.00225 0.00000 -0.00808 -0.00920 1.66577 D35 -1.45215 -0.00141 0.00000 0.01212 0.01097 -1.44118 D36 -0.99975 -0.00442 0.00000 -0.00861 -0.00887 -1.00862 D37 -0.35834 -0.00110 0.00000 0.00118 0.00099 -0.35735 D38 -0.08801 -0.00015 0.00000 0.01376 0.01351 -0.07451 D39 -1.05816 -0.00341 0.00000 -0.00145 -0.00164 -1.05979 D40 -2.29401 -0.00195 0.00000 0.00477 0.00435 -2.28966 D41 0.86470 -0.00508 0.00000 -0.06028 -0.06042 0.80427 D42 0.86867 -0.00183 0.00000 0.02155 0.02125 0.88991 D43 1.51008 0.00149 0.00000 0.03134 0.03110 1.54118 D44 1.78040 0.00244 0.00000 0.04391 0.04362 1.82402 D45 0.81026 -0.00082 0.00000 0.02870 0.02848 0.83874 D46 -0.42559 0.00064 0.00000 0.03492 0.03447 -0.39112 D47 2.73311 -0.00249 0.00000 -0.03013 -0.03031 2.70280 D48 -3.03551 -0.00360 0.00000 -0.02873 -0.02836 -3.06387 D49 -2.39410 -0.00028 0.00000 -0.01894 -0.01850 -2.41260 D50 -2.12378 0.00067 0.00000 -0.00636 -0.00598 -2.12976 D51 -3.09392 -0.00259 0.00000 -0.02157 -0.02112 -3.11504 D52 1.95341 -0.00113 0.00000 -0.01536 -0.01513 1.93828 D53 -1.17106 -0.00426 0.00000 -0.08040 -0.07991 -1.25098 D54 3.09736 -0.00322 0.00000 0.02580 0.02584 3.12320 D55 -2.54441 0.00010 0.00000 0.03559 0.03569 -2.50872 D56 -2.27409 0.00105 0.00000 0.04816 0.04821 -2.22588 D57 3.03896 -0.00221 0.00000 0.03295 0.03307 3.07203 D58 1.80310 -0.00075 0.00000 0.03917 0.03906 1.84216 D59 -1.32138 -0.00388 0.00000 -0.02588 -0.02572 -1.34709 D60 -0.95080 -0.00239 0.00000 -0.00527 -0.00563 -0.95643 D61 -2.52653 -0.00180 0.00000 -0.02786 -0.02794 -2.55447 D62 0.55773 -0.00535 0.00000 -0.04766 -0.04846 0.50927 D63 -1.50909 -0.00643 0.00000 -0.04805 -0.04815 -1.55724 D64 2.67769 -0.00431 0.00000 -0.03517 -0.03539 2.64230 D65 2.92865 0.00383 0.00000 0.01200 0.01149 2.94014 D66 0.86183 0.00276 0.00000 0.01160 0.01181 0.87364 D67 -1.23458 0.00488 0.00000 0.02448 0.02457 -1.21001 D68 -0.92677 0.00322 0.00000 -0.01513 -0.01563 -0.94240 D69 -2.99359 0.00214 0.00000 -0.01552 -0.01532 -3.00891 D70 1.19319 0.00427 0.00000 -0.00265 -0.00256 1.19063 D71 -1.54422 -0.00156 0.00000 -0.03303 -0.03347 -1.57769 D72 2.67215 -0.00264 0.00000 -0.03343 -0.03315 2.63899 D73 0.57574 -0.00052 0.00000 -0.02055 -0.02039 0.55534 D74 -0.86261 0.00886 0.00000 0.05549 0.05583 -0.80678 D75 2.33301 0.00943 0.00000 0.07893 0.07921 2.41222 D76 3.00715 0.00102 0.00000 0.00684 0.00643 3.01359 D77 -0.08042 0.00159 0.00000 0.03028 0.02982 -0.05060 D78 0.91943 0.00183 0.00000 0.03044 0.03022 0.94965 D79 -2.16814 0.00240 0.00000 0.05388 0.05361 -2.11454 D80 0.71695 0.00024 0.00000 0.01802 0.01812 0.73506 D81 -2.37063 0.00080 0.00000 0.04146 0.04150 -2.32912 D82 0.73043 0.00300 0.00000 0.04093 0.04100 0.77143 D83 -2.35714 0.00357 0.00000 0.06437 0.06439 -2.29275 D84 -0.85756 -0.00180 0.00000 -0.02335 -0.02275 -0.88030 D85 -2.42567 0.00086 0.00000 0.00006 0.00015 -2.42552 D86 1.49402 -0.00209 0.00000 -0.03117 -0.03090 1.46313 D87 1.06978 -0.00126 0.00000 -0.00111 -0.00104 1.06874 D88 1.64842 0.00412 0.00000 0.00834 0.00798 1.65640 D89 1.04366 -0.00016 0.00000 0.00393 0.00408 1.04775 D90 3.01175 -0.00253 0.00000 -0.02532 -0.02512 2.98662 D91 0.01509 0.00060 0.00000 -0.00274 -0.00287 0.01221 D92 -0.96221 -0.00447 0.00000 -0.01860 -0.01841 -0.98061 D93 -0.38357 0.00091 0.00000 -0.00916 -0.00939 -0.39296 D94 -0.98832 -0.00337 0.00000 -0.01357 -0.01329 -1.00161 D95 0.97976 -0.00574 0.00000 -0.04282 -0.04249 0.93727 D96 -2.01690 -0.00261 0.00000 -0.02024 -0.02024 -2.03714 D97 -2.94047 -0.00396 0.00000 -0.02924 -0.02906 -2.96954 D98 -2.36183 0.00142 0.00000 -0.01980 -0.02005 -2.38188 D99 -2.96659 -0.00286 0.00000 -0.02421 -0.02394 -2.99053 D100 -0.99850 -0.00523 0.00000 -0.05346 -0.05315 -1.05165 D101 2.28802 -0.00210 0.00000 -0.03088 -0.03090 2.25712 D102 2.19753 -0.00082 0.00000 0.01204 0.01191 2.20944 D103 2.77617 0.00456 0.00000 0.02148 0.02092 2.79710 D104 2.17142 0.00028 0.00000 0.01707 0.01703 2.18845 D105 -2.14368 -0.00209 0.00000 -0.01217 -0.01218 -2.15586 D106 1.14284 0.00104 0.00000 0.01041 0.01007 1.15291 D107 0.36253 0.00089 0.00000 -0.00453 -0.00438 0.35815 D108 2.34464 0.00116 0.00000 0.01316 0.01299 2.35762 D109 2.45674 -0.00076 0.00000 -0.02577 -0.02606 2.43068 D110 0.27234 0.00144 0.00000 -0.03101 -0.03137 0.24097 D111 -1.71293 -0.00226 0.00000 -0.04449 -0.04453 -1.75746 D112 -2.58883 0.00109 0.00000 0.01778 0.01790 -2.57093 D113 -0.60672 0.00137 0.00000 0.03547 0.03527 -0.57145 D114 -0.49461 -0.00055 0.00000 -0.00345 -0.00378 -0.49839 D115 -2.67902 0.00165 0.00000 -0.00870 -0.00908 -2.68810 D116 1.61890 -0.00206 0.00000 -0.02217 -0.02225 1.59665 D117 0.03506 0.00019 0.00000 0.01714 0.01695 0.05201 D118 3.12266 -0.00046 0.00000 -0.00621 -0.00631 3.11635 D119 -3.09190 0.00106 0.00000 0.03760 0.03735 -3.05455 D120 -0.00430 0.00041 0.00000 0.01425 0.01409 0.00980 D121 -0.76613 -0.00255 0.00000 -0.02598 -0.02620 -0.79233 D122 2.32147 -0.00320 0.00000 -0.04933 -0.04946 2.27201 D123 2.69985 -0.00083 0.00000 -0.03509 -0.03486 2.66499 D124 -1.39095 -0.00195 0.00000 -0.03532 -0.03466 -1.42561 D125 2.64261 -0.00230 0.00000 -0.05623 -0.05529 2.58732 D126 0.81808 -0.00324 0.00000 -0.06257 -0.06210 0.75598 D127 -1.20904 -0.00159 0.00000 -0.07547 -0.07494 -1.28399 D128 0.38067 0.00056 0.00000 0.00523 0.00513 0.38580 D129 2.57306 -0.00056 0.00000 0.00501 0.00533 2.57839 D130 0.32343 -0.00090 0.00000 -0.01590 -0.01530 0.30813 D131 -1.50110 -0.00185 0.00000 -0.02225 -0.02211 -1.52321 D132 2.75496 -0.00019 0.00000 -0.03515 -0.03496 2.72001 D133 -0.85042 0.00286 0.00000 -0.02459 -0.02452 -0.87494 D134 -1.82772 0.00266 0.00000 -0.01983 -0.01991 -1.84763 D135 -2.09986 0.00223 0.00000 -0.00759 -0.00736 -2.10722 D136 -2.57692 0.00135 0.00000 -0.01421 -0.01364 -2.59055 D137 -2.02305 0.00123 0.00000 -0.03293 -0.03324 -2.05630 D138 0.01500 -0.00065 0.00000 0.00118 0.00113 0.01613 D139 2.27363 0.00607 0.00000 0.04201 0.04222 2.31585 D140 2.26730 0.00251 0.00000 -0.02379 -0.02381 2.24349 D141 1.28999 0.00231 0.00000 -0.01903 -0.01920 1.27080 D142 1.01786 0.00188 0.00000 -0.00680 -0.00665 1.01121 D143 0.54080 0.00100 0.00000 -0.01342 -0.01292 0.52788 D144 1.09466 0.00088 0.00000 -0.03213 -0.03253 1.06213 D145 3.13271 -0.00100 0.00000 0.00197 0.00185 3.13456 D146 -0.89185 0.00572 0.00000 0.04280 0.04293 -0.84891 D147 0.17318 0.00205 0.00000 -0.01249 -0.01248 0.16070 D148 -2.94652 0.00212 0.00000 -0.01365 -0.01357 -2.96008 D149 0.59015 0.00502 0.00000 0.03285 0.03245 0.62259 D150 -0.11601 -0.00060 0.00000 0.04339 0.04368 -0.07233 D151 2.21927 -0.00200 0.00000 0.00827 0.00821 2.22748 D152 -1.89535 0.00375 0.00000 0.06131 0.06160 -1.83376 D153 0.88870 0.00590 0.00000 0.05170 0.05102 0.93972 D154 0.18255 0.00028 0.00000 0.06224 0.06225 0.24480 D155 2.51783 -0.00112 0.00000 0.02712 0.02678 2.54461 D156 -1.59679 0.00463 0.00000 0.08016 0.08016 -1.51663 D157 -0.14503 0.00161 0.00000 0.02330 0.02330 -0.12173 D158 -0.85118 -0.00401 0.00000 0.03384 0.03453 -0.81665 D159 1.48410 -0.00541 0.00000 -0.00128 -0.00094 1.48316 D160 -2.63053 0.00034 0.00000 0.05176 0.05244 -2.57808 D161 -1.80808 0.00706 0.00000 0.03466 0.03435 -1.77373 D162 -2.51424 0.00143 0.00000 0.04521 0.04558 -2.46865 D163 -0.17895 0.00003 0.00000 0.01009 0.01011 -0.16884 D164 1.98961 0.00578 0.00000 0.06312 0.06350 2.05311 D165 2.20554 0.00205 0.00000 -0.00365 -0.00405 2.20149 D166 1.49939 -0.00357 0.00000 0.00689 0.00718 1.50657 D167 -2.44852 -0.00497 0.00000 -0.02823 -0.02829 -2.47680 D168 -0.27996 0.00078 0.00000 0.02481 0.02510 -0.25486 D169 2.30743 -0.00204 0.00000 -0.03708 -0.03719 2.27023 D170 -0.83849 -0.00038 0.00000 -0.02898 -0.02912 -0.86761 D171 1.26117 -0.00425 0.00000 -0.04698 -0.04660 1.21457 D172 -1.88475 -0.00259 0.00000 -0.03888 -0.03853 -1.92328 D173 2.07333 -0.00563 0.00000 -0.05431 -0.05425 2.01907 D174 -1.07259 -0.00397 0.00000 -0.04621 -0.04618 -1.11877 D175 2.72383 -0.00131 0.00000 -0.04322 -0.04338 2.68045 D176 -0.42209 0.00035 0.00000 -0.03512 -0.03531 -0.45740 D177 0.29340 -0.00202 0.00000 -0.02295 -0.02270 0.27070 D178 -2.85251 -0.00035 0.00000 -0.01485 -0.01463 -2.86715 D179 -1.96819 -0.00619 0.00000 -0.06569 -0.06587 -2.03406 D180 1.16908 -0.00453 0.00000 -0.05759 -0.05780 1.11128 D181 -0.28530 -0.00146 0.00000 0.02062 0.02049 -0.26481 D182 2.86037 -0.00307 0.00000 0.01291 0.01296 2.87333 Item Value Threshold Converged? Maximum Force 0.031820 0.000450 NO RMS Force 0.004898 0.000300 NO Maximum Displacement 0.164890 0.001800 NO RMS Displacement 0.028577 0.001200 NO Predicted change in Energy=-1.946250D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917662 -0.217598 -0.635752 2 6 0 -0.501453 -0.040432 -0.006221 3 6 0 -1.791636 2.251297 -0.531632 4 6 0 -2.761464 1.090584 -0.656017 5 1 0 -1.696088 -0.485821 -1.657411 6 1 0 -2.483322 -1.014457 -0.178837 7 1 0 -3.299645 1.141278 -1.591126 8 1 0 -3.476744 1.128715 0.147175 9 6 0 0.198931 0.893047 -0.746375 10 1 0 1.215930 0.735179 -1.043276 11 6 0 -0.509232 2.070760 -1.036230 12 1 0 -0.032908 2.858192 -1.586467 13 1 0 -2.175473 3.238905 -0.717892 14 1 0 -0.038556 -0.994456 0.181521 15 6 0 -1.170860 3.292612 2.338455 16 6 0 -1.608039 1.935901 1.924810 17 6 0 -0.558810 1.065290 2.019683 18 6 0 0.653348 1.944264 2.278061 19 8 0 0.196000 3.204035 2.666550 20 1 0 -2.524757 1.586872 2.365814 21 1 0 -0.607670 0.230791 2.697110 22 8 0 -1.776249 4.323295 2.391907 23 8 0 1.815363 1.677839 2.183451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559918 0.000000 3 C 2.474301 2.681912 0.000000 4 C 1.556840 2.609422 1.517660 0.000000 5 H 1.079271 2.086133 2.961136 2.150086 0.000000 6 H 1.078762 2.215022 3.356791 2.176295 1.756523 7 H 2.160824 3.426112 2.151456 1.080110 2.285441 8 H 2.203694 3.200436 2.135546 1.076195 3.005660 9 C 2.392851 1.381936 2.419362 2.968354 2.514430 10 H 3.300494 2.150921 3.406736 4.011976 3.216808 11 C 2.716734 2.349066 1.389883 2.485530 2.886278 12 H 3.730501 3.334476 2.138720 3.381596 3.735455 13 H 3.467077 3.750049 1.075822 2.227666 3.871187 14 H 2.191457 1.076886 3.757232 3.530311 2.527409 15 C 4.661029 4.129745 3.115621 4.042996 5.524434 16 C 3.360044 2.976458 2.483402 2.950528 4.324904 17 C 3.247093 2.308722 3.071755 3.465790 4.149743 18 C 4.446802 3.238909 3.737190 4.582415 5.187784 19 O 5.203877 4.261069 3.884169 4.924705 5.990966 20 H 3.554444 3.516878 3.061718 3.071448 4.600988 21 H 3.609030 2.718978 3.988608 4.076952 4.545332 22 O 5.459526 5.139867 3.583363 4.550924 6.287368 23 O 5.047382 3.621430 4.550931 5.418007 5.635950 6 7 8 9 10 6 H 0.000000 7 H 2.703357 0.000000 8 H 2.384609 1.747344 0.000000 9 C 3.339933 3.607667 3.790060 0.000000 10 H 4.182457 4.566780 4.857287 1.071149 0.000000 11 C 3.761744 2.993034 3.330769 1.404464 2.181745 12 H 4.794096 3.690445 4.225708 2.149721 2.522268 13 H 4.298423 2.535022 2.625747 3.337912 4.228018 14 H 2.471263 4.282329 4.041061 2.116615 2.462823 15 C 5.158504 4.959997 3.847241 4.141306 4.865526 16 C 3.727742 3.981803 2.702516 3.389382 4.269200 17 C 3.586445 4.533861 3.467658 2.873137 3.555333 18 C 4.962769 5.589414 4.718417 3.234001 3.579059 19 O 5.750710 5.882372 4.913578 4.121738 4.571468 20 H 3.639214 4.056646 2.457346 4.193517 5.132253 21 H 3.652367 5.144384 3.942083 3.598163 4.191708 22 O 5.966597 5.320763 4.258620 5.051411 5.798982 23 O 5.595316 6.379549 5.696873 3.436951 3.414630 11 12 13 14 15 11 C 0.000000 12 H 1.072238 0.000000 13 H 2.059675 2.343065 0.000000 14 H 3.331667 4.238951 4.826666 0.000000 15 C 3.649544 4.109583 3.217668 4.930865 0.000000 16 C 3.161221 3.957363 3.000612 3.753574 1.484215 17 C 3.217457 4.061452 3.851301 2.809280 2.331777 18 C 3.514558 4.029986 4.319034 3.675634 2.269235 19 O 3.936018 4.273191 4.132741 4.884435 1.408474 20 H 3.983766 4.842117 3.515744 4.197093 2.177920 21 H 4.163292 5.057926 4.813418 2.855400 3.133778 22 O 4.293177 4.584019 3.317549 6.015302 1.196520 23 O 3.990548 4.361379 5.175084 3.819149 3.398389 16 17 18 19 20 16 C 0.000000 17 C 1.366692 0.000000 18 C 2.288827 1.519435 0.000000 19 O 2.326564 2.358475 1.395390 0.000000 20 H 1.075490 2.063202 3.199341 3.179336 0.000000 21 H 2.122400 1.075956 2.168354 3.080097 2.371484 22 O 2.438468 3.497900 3.402307 2.284280 2.837068 23 O 3.442844 2.457384 1.195915 2.277059 4.344902 21 22 23 21 H 0.000000 22 O 4.267003 0.000000 23 O 2.868603 4.465598 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 -2.666228 0.057609 -0.782029 2 6 0 -1.628115 1.179090 -0.469068 3 6 0 -1.185552 -1.145128 0.793784 4 6 0 -2.232782 -1.352617 -0.284896 5 1 0 -3.529437 0.360822 -0.209529 6 1 0 -2.935325 0.014258 -1.825789 7 1 0 -3.098158 -1.859873 0.115669 8 1 0 -1.823425 -1.957299 -1.075455 9 6 0 -1.458528 1.256426 0.900241 10 1 0 -1.446859 2.193551 1.418914 11 6 0 -1.260907 0.023274 1.542737 12 1 0 -1.097618 -0.006462 2.602051 13 1 0 -0.908502 -1.999918 1.385368 14 1 0 -1.860082 2.083007 -1.006478 15 6 0 1.798015 -1.097307 -0.102397 16 6 0 0.591473 -0.757281 -0.897087 17 6 0 0.522614 0.596275 -1.073129 18 6 0 1.595821 1.162207 -0.158454 19 8 0 2.441737 0.115684 0.210774 20 1 0 0.443832 -1.336293 -1.791305 21 1 0 0.568903 1.016295 -2.062635 22 8 0 2.212096 -2.156247 0.270218 23 8 0 1.750142 2.285141 0.222882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2507698 0.7364627 0.5770616 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 793.4066886389 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) = -605.530762080 A.U. after 15 cycles Convg = 0.6671D-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 -0.011172840 0.003437176 0.022374944 2 6 0.001472380 -0.016299996 -0.013473147 3 6 0.004797397 0.012486428 -0.027028622 4 6 0.011195945 -0.005496957 0.022981855 5 1 -0.002916309 -0.004957911 -0.000521949 6 1 0.001571715 -0.002586358 0.002086160 7 1 0.001171408 0.004683936 -0.002407335 8 1 -0.004322468 -0.003972754 -0.000656581 9 6 -0.008773024 0.015809035 0.005959797 10 1 0.003035663 0.007064530 0.006861488 11 6 0.008248579 -0.006227805 0.006014419 12 1 0.003538514 0.004846859 0.009279333 13 1 -0.007449689 -0.000287370 0.011545123 14 1 0.003760528 0.004557654 0.009724886 15 6 -0.006640512 0.014901553 -0.014306413 16 6 -0.011222480 -0.001287227 0.011054110 17 6 0.009473082 0.000579521 0.003397885 18 6 0.024368557 -0.010241921 -0.012371541 19 8 -0.005261984 -0.008652270 -0.015847991 20 1 -0.011395636 0.009672009 -0.020529971 21 1 0.000045339 -0.012169018 -0.017796436 22 8 0.007673921 -0.010495490 0.006595945 23 8 -0.011198089 0.004636377 0.007064039 ------------------------------------------------------------------- Cartesian Forces: Max 0.027028622 RMS 0.010348700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012628843 RMS 0.003183690 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 --- -0.02682 -0.00168 0.00015 0.00149 0.00245 Eigenvalues --- 0.00350 0.00518 0.00605 0.00855 0.00869 Eigenvalues --- 0.01034 0.01121 0.01168 0.01380 0.01486 Eigenvalues --- 0.01625 0.01936 0.02070 0.02151 0.02325 Eigenvalues --- 0.02390 0.02766 0.02973 0.03139 0.03486 Eigenvalues --- 0.03687 0.03862 0.04016 0.04723 0.05416 Eigenvalues --- 0.05884 0.06547 0.07049 0.07876 0.09610 Eigenvalues --- 0.11740 0.12968 0.13334 0.14087 0.16651 Eigenvalues --- 0.19146 0.20350 0.21276 0.22737 0.24881 Eigenvalues --- 0.25363 0.26283 0.26570 0.27202 0.28145 Eigenvalues --- 0.29266 0.29356 0.30181 0.31081 0.37723 Eigenvalues --- 0.39885 0.40202 0.40474 0.40577 0.40662 Eigenvalues --- 0.43647 0.63690 0.65334 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R9 1 -0.34521 -0.28747 -0.24741 -0.22810 -0.22305 R14 R7 R15 D91 R22 1 -0.22109 -0.21159 -0.19533 -0.15786 -0.14024 RFO step: Lambda0=1.295373955D-04 Lambda=-3.68640791D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.02733408 RMS(Int)= 0.00049240 Iteration 2 RMS(Cart)= 0.00044489 RMS(Int)= 0.00029395 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00029395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94782 0.00129 0.00000 -0.01420 -0.01394 2.93388 R2 2.94200 0.00160 0.00000 0.00102 0.00151 2.94351 R3 2.03953 0.00113 0.00000 0.00318 0.00318 2.04271 R4 2.03856 0.00197 0.00000 0.00169 0.00169 2.04026 R5 2.61148 0.00830 0.00000 -0.00314 -0.00209 2.60939 R6 2.03502 0.00134 0.00000 -0.00050 -0.00031 2.03471 R7 5.62469 0.00278 0.00000 0.02765 0.02705 5.65174 R8 4.36285 -0.00546 0.00000 0.04446 0.04419 4.40705 R9 5.13812 -0.00853 0.00000 0.00057 0.00074 5.13887 R10 2.86796 0.00715 0.00000 0.00885 0.00849 2.87646 R11 2.62650 0.00212 0.00000 -0.00438 -0.00487 2.62162 R12 2.03301 0.00066 0.00000 0.00029 0.00017 2.03317 R13 4.69295 -0.00336 0.00000 -0.09207 -0.09208 4.60087 R14 5.80478 0.00256 0.00000 -0.02694 -0.02747 5.77731 R15 5.78581 -0.00444 0.00000 -0.14769 -0.14830 5.63751 R16 2.04111 0.00172 0.00000 0.00239 0.00239 2.04350 R17 2.03371 -0.00028 0.00000 0.00233 0.00283 2.03654 R18 5.57569 -0.00901 0.00000 -0.08536 -0.08525 5.49044 R19 5.10702 -0.00461 0.00000 -0.04529 -0.04473 5.06228 R20 2.02418 -0.00006 0.00000 0.00020 0.00020 2.02438 R21 2.65405 -0.00454 0.00000 -0.00244 -0.00224 2.65181 R22 5.42944 -0.01118 0.00000 -0.05057 -0.05063 5.37881 R23 2.02624 0.00037 0.00000 0.00051 0.00051 2.02675 R24 5.67034 -0.00353 0.00000 -0.10659 -0.10630 5.56404 R25 5.30877 -0.00552 0.00000 0.02148 0.02153 5.33030 R26 2.80476 -0.00405 0.00000 0.00053 0.00039 2.80515 R27 2.66163 -0.00145 0.00000 -0.00567 -0.00551 2.65612 R28 2.26109 -0.01263 0.00000 -0.00085 -0.00085 2.26025 R29 2.58267 0.01089 0.00000 0.00392 0.00388 2.58656 R30 2.03238 0.00105 0.00000 -0.00006 0.00024 2.03262 R31 2.87132 -0.00159 0.00000 -0.00812 -0.00814 2.86317 R32 2.03326 0.00214 0.00000 -0.00250 -0.00257 2.03070 R33 2.63690 -0.00437 0.00000 -0.00241 -0.00217 2.63474 R34 2.25995 -0.01247 0.00000 -0.00076 -0.00076 2.25919 A1 1.98437 0.00079 0.00000 0.00275 0.00252 1.98689 A2 1.79657 -0.00070 0.00000 -0.00292 -0.00285 1.79372 A3 1.97036 -0.00069 0.00000 -0.00039 -0.00040 1.96996 A4 1.88365 -0.00171 0.00000 -0.00415 -0.00411 1.87954 A5 1.91985 0.00267 0.00000 0.00897 0.00906 1.92891 A6 1.90183 -0.00080 0.00000 -0.00594 -0.00597 1.89586 A7 1.89726 0.00325 0.00000 0.03013 0.02887 1.92612 A8 1.93905 0.00165 0.00000 0.02063 0.02006 1.95911 A9 1.57050 -0.00376 0.00000 -0.02100 -0.02071 1.54979 A10 1.96705 -0.00240 0.00000 -0.02884 -0.02871 1.93834 A11 1.95747 -0.00280 0.00000 -0.03735 -0.03737 1.92009 A12 2.06456 0.00260 0.00000 0.02074 0.01922 2.08378 A13 1.65829 -0.00563 0.00000 -0.05040 -0.04995 1.60834 A14 2.07708 -0.00396 0.00000 -0.03469 -0.03476 2.04232 A15 2.25872 0.00093 0.00000 -0.00519 -0.00525 2.25347 A16 1.50257 -0.00176 0.00000 -0.00799 -0.00746 1.49511 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-0.04167 -1.79913 D112 -2.57093 0.00116 0.00000 0.02714 0.02711 -2.54382 D113 -0.57145 0.00128 0.00000 0.04154 0.04134 -0.53011 D114 -0.49839 -0.00102 0.00000 -0.00051 -0.00075 -0.49914 D115 -2.68810 0.00128 0.00000 0.00119 0.00089 -2.68721 D116 1.59665 -0.00184 0.00000 -0.01329 -0.01341 1.58324 D117 0.05201 0.00008 0.00000 0.01103 0.01083 0.06284 D118 3.11635 -0.00071 0.00000 -0.00276 -0.00294 3.11341 D119 -3.05455 0.00111 0.00000 0.02653 0.02641 -3.02814 D120 0.00980 0.00032 0.00000 0.01273 0.01263 0.02243 D121 -0.79233 -0.00247 0.00000 -0.01895 -0.01898 -0.81131 D122 2.27201 -0.00326 0.00000 -0.03274 -0.03275 2.23926 D123 2.66499 -0.00100 0.00000 -0.02202 -0.02198 2.64301 D124 -1.42561 -0.00140 0.00000 -0.02099 -0.02064 -1.44625 D125 2.58732 -0.00184 0.00000 -0.03978 -0.03910 2.54822 D126 0.75598 -0.00278 0.00000 -0.04476 -0.04452 0.71146 D127 -1.28399 -0.00164 0.00000 -0.05349 -0.05321 -1.33720 D128 0.38580 0.00062 0.00000 0.00538 0.00531 0.39111 D129 2.57839 0.00022 0.00000 0.00642 0.00665 2.58504 D130 0.30813 -0.00023 0.00000 -0.01237 -0.01181 0.29632 D131 -1.52321 -0.00116 0.00000 -0.01736 -0.01723 -1.54044 D132 2.72001 -0.00002 0.00000 -0.02608 -0.02592 2.69409 D133 -0.87494 0.00209 0.00000 -0.01524 -0.01504 -0.88997 D134 -1.84763 0.00203 0.00000 -0.01630 -0.01646 -1.86409 D135 -2.10722 0.00232 0.00000 -0.00193 -0.00178 -2.10899 D136 -2.59055 0.00194 0.00000 -0.00807 -0.00761 -2.59816 D137 -2.05630 0.00086 0.00000 -0.03024 -0.03069 -2.08698 D138 0.01613 -0.00036 0.00000 0.00050 0.00047 0.01660 D139 2.31585 0.00558 0.00000 0.04146 0.04172 2.35756 D140 2.24349 0.00171 0.00000 -0.01840 -0.01826 2.22523 D141 1.27080 0.00165 0.00000 -0.01947 -0.01968 1.25112 D142 1.01121 0.00195 0.00000 -0.00509 -0.00500 1.00621 D143 0.52788 0.00156 0.00000 -0.01124 -0.01083 0.51705 D144 1.06213 0.00049 0.00000 -0.03340 -0.03391 1.02822 D145 3.13456 -0.00074 0.00000 -0.00266 -0.00275 3.13181 D146 -0.84891 0.00520 0.00000 0.03829 0.03850 -0.81042 D147 0.16070 0.00082 0.00000 -0.01220 -0.01216 0.14854 D148 -2.96008 0.00102 0.00000 -0.00950 -0.00944 -2.96952 D149 0.62259 0.00341 0.00000 0.03091 0.03074 0.65333 D150 -0.07233 0.00000 0.00000 0.03942 0.03964 -0.03269 D151 2.22748 -0.00191 0.00000 0.00389 0.00386 2.23134 D152 -1.83376 0.00325 0.00000 0.05453 0.05478 -1.77898 D153 0.93972 0.00398 0.00000 0.04747 0.04711 0.98684 D154 0.24480 0.00057 0.00000 0.05599 0.05601 0.30081 D155 2.54461 -0.00134 0.00000 0.02045 0.02024 2.56485 D156 -1.51663 0.00382 0.00000 0.07110 0.07116 -1.44547 D157 -0.12173 0.00113 0.00000 0.01910 0.01911 -0.10262 D158 -0.81665 -0.00228 0.00000 0.02762 0.02801 -0.78864 D159 1.48316 -0.00419 0.00000 -0.00791 -0.00777 1.47539 D160 -2.57808 0.00097 0.00000 0.04273 0.04315 -2.53493 D161 -1.77373 0.00565 0.00000 0.03713 0.03700 -1.73673 D162 -2.46865 0.00224 0.00000 0.04564 0.04589 -2.42276 D163 -0.16884 0.00033 0.00000 0.01011 0.01012 -0.15872 D164 2.05311 0.00549 0.00000 0.06075 0.06104 2.11414 D165 2.20149 0.00085 0.00000 -0.00167 -0.00191 2.19959 D166 1.50657 -0.00256 0.00000 0.00684 0.00699 1.51356 D167 -2.47680 -0.00447 0.00000 -0.02869 -0.02878 -2.50559 D168 -0.25486 0.00069 0.00000 0.02195 0.02214 -0.23272 D169 2.27023 -0.00154 0.00000 -0.03368 -0.03383 2.23640 D170 -0.86761 -0.00046 0.00000 -0.03046 -0.03061 -0.89823 D171 1.21457 -0.00313 0.00000 -0.04602 -0.04580 1.16877 D172 -1.92328 -0.00205 0.00000 -0.04279 -0.04258 -1.96586 D173 2.01907 -0.00388 0.00000 -0.04799 -0.04800 1.97107 D174 -1.11877 -0.00281 0.00000 -0.04477 -0.04479 -1.16356 D175 2.68045 -0.00127 0.00000 -0.03890 -0.03897 2.64148 D176 -0.45740 -0.00020 0.00000 -0.03568 -0.03575 -0.49315 D177 0.27070 -0.00160 0.00000 -0.01989 -0.01976 0.25094 D178 -2.86715 -0.00052 0.00000 -0.01667 -0.01655 -2.88369 D179 -2.03406 -0.00537 0.00000 -0.06135 -0.06151 -2.09557 D180 1.11128 -0.00429 0.00000 -0.05812 -0.05830 1.05298 D181 -0.26481 -0.00024 0.00000 0.01947 0.01935 -0.24546 D182 2.87333 -0.00120 0.00000 0.01653 0.01645 2.88978 Item Value Threshold Converged? Maximum Force 0.012629 0.000450 NO RMS Force 0.003184 0.000300 NO Maximum Displacement 0.176684 0.001800 NO RMS Displacement 0.027338 0.001200 NO Predicted change in Energy=-1.483876D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.916159 -0.229723 -0.626719 2 6 0 -0.492445 -0.055940 -0.032395 3 6 0 -1.805586 2.257101 -0.509944 4 6 0 -2.761535 1.078547 -0.628806 5 1 0 -1.715111 -0.492518 -1.655786 6 1 0 -2.467500 -1.035813 -0.166389 7 1 0 -3.304479 1.140349 -1.561955 8 1 0 -3.480589 1.096799 0.173720 9 6 0 0.199906 0.920069 -0.721419 10 1 0 1.230567 0.794553 -0.985181 11 6 0 -0.514574 2.097152 -0.991935 12 1 0 -0.031044 2.907974 -1.500900 13 1 0 -2.207504 3.241178 -0.676188 14 1 0 -0.015928 -1.000602 0.167301 15 6 0 -1.151618 3.299754 2.272481 16 6 0 -1.609364 1.938826 1.895848 17 6 0 -0.569392 1.057012 2.015567 18 6 0 0.655707 1.913059 2.264411 19 8 0 0.211009 3.191237 2.599703 20 1 0 -2.549378 1.615978 2.307051 21 1 0 -0.637943 0.207635 2.670259 22 8 0 -1.733215 4.344578 2.298410 23 8 0 1.815177 1.628884 2.200166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552541 0.000000 3 C 2.492018 2.702323 0.000000 4 C 1.557638 2.606058 1.522155 0.000000 5 H 1.080954 2.078680 2.980193 2.148939 0.000000 6 H 1.079658 2.208834 3.376306 2.184217 1.754868 7 H 2.163144 3.417337 2.144887 1.081375 2.280603 8 H 2.201773 3.209407 2.149263 1.077692 2.998322 9 C 2.410129 1.380832 2.419582 2.967124 2.556508 10 H 3.328591 2.144740 3.403399 4.018026 3.283791 11 C 2.740834 2.357331 1.387303 2.493642 2.930594 12 H 3.763375 3.339787 2.134157 3.400431 3.797817 13 H 3.483458 3.771854 1.075910 2.232973 3.891343 14 H 2.199000 1.076723 3.778117 3.534828 2.543427 15 C 4.631100 4.124032 3.042481 3.992876 5.489093 16 C 3.340668 2.990772 2.434673 2.905418 4.305429 17 C 3.232823 2.332109 3.057220 3.434919 4.146390 18 C 4.423194 3.235820 3.724698 4.554631 5.174508 19 O 5.161163 4.238743 3.822194 4.870600 5.948881 20 H 3.523433 3.535434 2.983241 2.992174 4.565725 21 H 3.563029 2.719371 3.959468 4.018950 4.512779 22 O 5.432685 5.131931 3.499950 4.504775 6.247679 23 O 5.036721 3.626028 4.566101 5.408535 5.641954 6 7 8 9 10 6 H 0.000000 7 H 2.717318 0.000000 8 H 2.385384 1.745130 0.000000 9 C 3.353891 3.610503 3.791906 0.000000 10 H 4.206704 4.584636 4.861008 1.071255 0.000000 11 C 3.782977 3.003991 3.340165 1.403277 2.177689 12 H 4.823970 3.720699 4.240762 2.147718 2.514792 13 H 4.315106 2.530102 2.634663 3.344430 4.231050 14 H 2.474428 4.288188 4.050063 2.127295 2.470738 15 C 5.145558 4.899055 3.831698 4.056224 4.750073 16 C 3.719904 3.932858 2.678845 3.340870 4.204152 17 C 3.569826 4.504032 3.445149 2.846343 3.509021 18 C 4.935489 5.560686 4.705976 3.179460 3.484447 19 O 5.717834 5.821013 4.888758 4.023454 4.431138 20 H 3.627203 3.970593 2.384911 4.149035 5.079520 21 H 3.597222 5.088418 3.886380 3.565534 4.147052 22 O 5.963473 5.257221 4.256253 4.958184 5.671741 23 O 5.571580 6.372055 5.695150 3.412796 3.344295 11 12 13 14 15 11 C 0.000000 12 H 1.072510 0.000000 13 H 2.067487 2.351202 0.000000 14 H 3.344930 4.249716 4.848420 0.000000 15 C 3.536734 3.955702 3.132567 4.920837 0.000000 16 C 3.092397 3.868880 2.944361 3.763927 1.484423 17 C 3.182760 4.010164 3.833997 2.820672 2.331283 18 C 3.465146 3.954624 4.313815 3.652176 2.278028 19 O 3.824049 4.117495 4.072242 4.851762 1.405561 20 H 3.905799 4.744655 3.414362 4.224144 2.188614 21 H 4.122760 5.005868 4.781695 2.848076 3.159634 22 O 4.166818 4.404086 3.207908 6.005135 1.196071 23 O 3.979512 4.329259 5.201429 3.794692 3.405716 16 17 18 19 20 16 C 0.000000 17 C 1.368747 0.000000 18 C 2.295006 1.515126 0.000000 19 O 2.318988 2.346307 1.394244 0.000000 20 H 1.075614 2.077920 3.219107 3.191681 0.000000 21 H 2.130819 1.074598 2.178696 3.102834 2.401860 22 O 2.442343 3.498938 3.408869 2.280565 2.848062 23 O 3.451978 2.459122 1.195513 2.274628 4.365883 21 22 23 21 H 0.000000 22 O 4.295601 0.000000 23 O 2.873801 4.469421 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 -2.669844 0.115010 -0.748764 2 6 0 -1.637951 1.221444 -0.400364 3 6 0 -1.160840 -1.171881 0.760201 4 6 0 -2.231709 -1.314537 -0.312108 5 1 0 -3.527823 0.392080 -0.152469 6 1 0 -2.956708 0.121504 -1.789594 7 1 0 -3.089709 -1.832422 0.094098 8 1 0 -1.857809 -1.893714 -1.140463 9 6 0 -1.382010 1.229560 0.956516 10 1 0 -1.300973 2.145997 1.505300 11 6 0 -1.175800 -0.027736 1.544623 12 1 0 -0.946265 -0.094874 2.590130 13 1 0 -0.876497 -2.058652 1.299060 14 1 0 -1.849620 2.149416 -0.903750 15 6 0 1.751295 -1.111221 -0.118706 16 6 0 0.553146 -0.747774 -0.916111 17 6 0 0.507577 0.610352 -1.080076 18 6 0 1.589287 1.160393 -0.172900 19 8 0 2.402891 0.092111 0.202253 20 1 0 0.365444 -1.334464 -1.797875 21 1 0 0.508354 1.048632 -2.061235 22 8 0 2.153970 -2.174253 0.253316 23 8 0 1.777227 2.278997 0.204797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2479363 0.7526368 0.5859136 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 796.2571660057 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) = -605.545466009 A.U. after 15 cycles Convg = 0.4799D-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 -0.007981506 0.003322413 0.018121485 2 6 0.001538738 -0.009770065 -0.013449930 3 6 0.004808078 0.007276792 -0.021810651 4 6 0.009511558 -0.003709081 0.019201334 5 1 -0.002829629 -0.004661061 -0.000117491 6 1 0.001250435 -0.001266023 0.002042274 7 1 0.001179848 0.003189797 -0.001775234 8 1 -0.002803168 -0.002452356 -0.000899846 9 6 -0.008260131 0.008667671 0.006358257 10 1 0.002441920 0.006640931 0.006518068 11 6 0.004906856 -0.003823335 0.003976776 12 1 0.003160281 0.003871321 0.008704626 13 1 -0.006574534 -0.001011036 0.010551312 14 1 0.003431620 0.004951887 0.008017599 15 6 -0.004249785 0.011997359 -0.013745806 16 6 -0.007890741 -0.002966455 0.012371853 17 6 0.004333432 0.001823950 0.004381742 18 6 0.019356135 -0.008527977 -0.010843785 19 8 -0.002536323 -0.005410078 -0.013840989 20 1 -0.008357264 0.009127067 -0.019590308 21 1 0.000315709 -0.011030342 -0.016870497 22 8 0.006136896 -0.010087448 0.006320465 23 8 -0.010888425 0.003846071 0.006378747 ------------------------------------------------------------------- Cartesian Forces: Max 0.021810651 RMS 0.008652816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011817148 RMS 0.002577036 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 --- -0.02681 -0.00132 0.00057 0.00150 0.00252 Eigenvalues --- 0.00364 0.00518 0.00607 0.00856 0.00915 Eigenvalues --- 0.01037 0.01130 0.01163 0.01376 0.01485 Eigenvalues --- 0.01622 0.01933 0.02067 0.02147 0.02323 Eigenvalues --- 0.02384 0.02767 0.02965 0.03113 0.03484 Eigenvalues --- 0.03684 0.03859 0.04005 0.04724 0.05411 Eigenvalues --- 0.05874 0.06543 0.07028 0.07868 0.09578 Eigenvalues --- 0.11705 0.12952 0.13321 0.14055 0.16622 Eigenvalues --- 0.19110 0.20334 0.21265 0.22726 0.24854 Eigenvalues --- 0.25324 0.26250 0.26562 0.27162 0.28112 Eigenvalues --- 0.29260 0.29326 0.30148 0.31046 0.37651 Eigenvalues --- 0.39884 0.40201 0.40473 0.40576 0.40661 Eigenvalues --- 0.43576 0.63689 0.65413 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R9 1 -0.34616 -0.28709 -0.24823 -0.22582 -0.22239 R14 R7 R15 D91 R22 1 -0.21803 -0.21090 -0.19330 -0.15461 -0.14051 RFO step: Lambda0=2.847417054D-05 Lambda=-3.08657673D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.02417552 RMS(Int)= 0.00041432 Iteration 2 RMS(Cart)= 0.00035049 RMS(Int)= 0.00021968 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00021968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93388 0.00064 0.00000 -0.00805 -0.00837 2.92550 R2 2.94351 0.00066 0.00000 -0.00104 -0.00106 2.94245 R3 2.04271 0.00072 0.00000 0.00196 0.00196 2.04467 R4 2.04026 0.00118 0.00000 0.00108 0.00108 2.04134 R5 2.60939 0.00465 0.00000 -0.00133 -0.00190 2.60750 R6 2.03471 0.00081 0.00000 0.00009 -0.00038 2.03433 R7 5.65174 0.00116 0.00000 -0.02948 -0.02981 5.62193 R8 4.40705 -0.00445 0.00000 -0.10408 -0.10392 4.30313 R9 5.13887 -0.00728 0.00000 -0.12499 -0.12492 5.01395 R10 2.87646 0.00461 0.00000 0.00142 0.00192 2.87837 R11 2.62162 0.00062 0.00000 -0.01131 -0.01108 2.61054 R12 2.03317 0.00040 0.00000 0.00021 0.00027 2.03345 R13 4.60087 -0.00280 0.00000 0.07484 0.07461 4.67548 R14 5.77731 0.00102 0.00000 0.01910 0.01874 5.79605 R15 5.63751 -0.00474 0.00000 0.06990 0.06990 5.70741 R16 2.04350 0.00112 0.00000 0.00192 0.00192 2.04543 R17 2.03654 -0.00047 0.00000 0.00012 0.00023 2.03677 R18 5.49044 -0.00748 0.00000 -0.01234 -0.01245 5.47800 R19 5.06228 -0.00405 0.00000 -0.02031 -0.01990 5.04239 R20 2.02438 -0.00003 0.00000 0.00002 0.00002 2.02440 R21 2.65181 -0.00299 0.00000 0.00098 0.00119 2.65300 R22 5.37881 -0.00989 0.00000 -0.10111 -0.10071 5.27810 R23 2.02675 0.00022 0.00000 0.00011 0.00011 2.02686 R24 5.56404 -0.00325 0.00000 0.06772 0.06760 5.63163 R25 5.33030 -0.00490 0.00000 -0.11209 -0.11191 5.21839 R26 2.80515 -0.00338 0.00000 -0.00692 -0.00668 2.79847 R27 2.65612 -0.00118 0.00000 0.00315 0.00312 2.65925 R28 2.26025 -0.01166 0.00000 -0.00041 -0.00041 2.25983 R29 2.58656 0.00653 0.00000 0.00444 0.00502 2.59158 R30 2.03262 0.00026 0.00000 -0.00271 -0.00263 2.02999 R31 2.86317 -0.00158 0.00000 0.00022 0.00009 2.86327 R32 2.03070 0.00131 0.00000 -0.00031 -0.00063 2.03006 R33 2.63474 -0.00365 0.00000 -0.00797 -0.00823 2.62651 R34 2.25919 -0.01182 0.00000 -0.00041 -0.00041 2.25879 A1 1.98689 0.00059 0.00000 0.00289 0.00256 1.98945 A2 1.79372 -0.00040 0.00000 0.00031 0.00029 1.79402 A3 1.96996 -0.00049 0.00000 -0.00129 -0.00112 1.96884 A4 1.87954 -0.00129 0.00000 -0.00431 -0.00424 1.87529 A5 1.92891 0.00195 0.00000 0.00603 0.00615 1.93506 A6 1.89586 -0.00070 0.00000 -0.00487 -0.00491 1.89094 A7 1.92612 0.00252 0.00000 0.01477 0.01457 1.94069 A8 1.95911 0.00131 0.00000 0.00488 0.00483 1.96394 A9 1.54979 -0.00285 0.00000 -0.00810 -0.00802 1.54177 A10 1.93834 -0.00220 0.00000 -0.01096 -0.01099 1.92735 A11 1.92009 -0.00255 0.00000 -0.01071 -0.01078 1.90931 A12 2.08378 0.00176 0.00000 0.00012 -0.00008 2.08370 A13 1.60834 -0.00420 0.00000 -0.00267 -0.00259 1.60574 A14 2.04232 -0.00294 0.00000 0.00317 0.00343 2.04575 A15 2.25347 0.00035 0.00000 -0.00927 -0.00924 2.24423 A16 1.49511 -0.00147 0.00000 -0.02076 -0.02079 1.47432 A17 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0.00000 -0.00648 -0.00655 -2.97607 D149 0.65333 0.00261 0.00000 0.01052 0.01086 0.66420 D150 -0.03269 0.00035 0.00000 -0.01066 -0.01089 -0.04358 D151 2.23134 -0.00169 0.00000 -0.03297 -0.03290 2.19844 D152 -1.77898 0.00272 0.00000 -0.00639 -0.00649 -1.78547 D153 0.98684 0.00301 0.00000 0.00215 0.00250 0.98934 D154 0.30081 0.00075 0.00000 -0.01903 -0.01925 0.28157 D155 2.56485 -0.00129 0.00000 -0.04134 -0.04126 2.52359 D156 -1.44547 0.00312 0.00000 -0.01476 -0.01485 -1.46033 D157 -0.10262 0.00101 0.00000 0.02281 0.02290 -0.07972 D158 -0.78864 -0.00125 0.00000 0.00163 0.00115 -0.78750 D159 1.47539 -0.00329 0.00000 -0.02068 -0.02087 1.45452 D160 -2.53493 0.00112 0.00000 0.00590 0.00554 -2.52939 D161 -1.73673 0.00473 0.00000 0.04821 0.04837 -1.68836 D162 -2.42276 0.00248 0.00000 0.02703 0.02662 -2.39614 D163 -0.15872 0.00044 0.00000 0.00472 0.00461 -0.15412 D164 2.11414 0.00485 0.00000 0.03129 0.03101 2.14515 D165 2.19959 0.00035 0.00000 0.00701 0.00703 2.20662 D166 1.51356 -0.00191 0.00000 -0.01416 -0.01472 1.49884 D167 -2.50559 -0.00394 0.00000 -0.03647 -0.03673 -2.54232 D168 -0.23272 0.00046 0.00000 -0.00990 -0.01033 -0.24305 D169 2.23640 -0.00142 0.00000 0.00851 0.00860 2.24500 D170 -0.89823 -0.00060 0.00000 0.01445 0.01453 -0.88370 D171 1.16877 -0.00248 0.00000 0.01034 0.01005 1.17883 D172 -1.96586 -0.00166 0.00000 0.01629 0.01598 -1.94987 D173 1.97107 -0.00307 0.00000 0.00366 0.00353 1.97460 D174 -1.16356 -0.00225 0.00000 0.00961 0.00946 -1.15410 D175 2.64148 -0.00124 0.00000 0.01207 0.01253 2.65402 D176 -0.49315 -0.00042 0.00000 0.01802 0.01846 -0.47468 D177 0.25094 -0.00140 0.00000 -0.00997 -0.00982 0.24111 D178 -2.88369 -0.00058 0.00000 -0.00402 -0.00389 -2.88759 D179 -2.09557 -0.00473 0.00000 -0.02968 -0.02985 -2.12542 D180 1.05298 -0.00391 0.00000 -0.02373 -0.02392 1.02907 D181 -0.24546 0.00039 0.00000 0.01085 0.01085 -0.23460 D182 2.88978 -0.00033 0.00000 0.00542 0.00544 2.89522 Item Value Threshold Converged? Maximum Force 0.011817 0.000450 NO RMS Force 0.002577 0.000300 NO Maximum Displacement 0.184152 0.001800 NO RMS Displacement 0.024236 0.001200 NO Predicted change in Energy=-1.020732D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909816 -0.225691 -0.596681 2 6 0 -0.489234 -0.040565 -0.009893 3 6 0 -1.810689 2.270259 -0.538020 4 6 0 -2.757232 1.080236 -0.627164 5 1 0 -1.710545 -0.507105 -1.622256 6 1 0 -2.456747 -1.028415 -0.124027 7 1 0 -3.294897 1.123045 -1.565599 8 1 0 -3.484160 1.112043 0.167975 9 6 0 0.204241 0.944058 -0.683345 10 1 0 1.245800 0.835793 -0.909286 11 6 0 -0.508815 2.117891 -0.974239 12 1 0 -0.009481 2.936744 -1.454395 13 1 0 -2.222567 3.251369 -0.698233 14 1 0 -0.004442 -0.978464 0.200397 15 6 0 -1.151869 3.284078 2.259736 16 6 0 -1.631198 1.928344 1.905816 17 6 0 -0.590839 1.039020 1.992465 18 6 0 0.648434 1.885483 2.200937 19 8 0 0.222822 3.165439 2.536136 20 1 0 -2.577009 1.617968 2.309624 21 1 0 -0.647588 0.176082 2.629771 22 8 0 -1.718165 4.336376 2.304863 23 8 0 1.802999 1.592103 2.102717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548111 0.000000 3 C 2.498605 2.713865 0.000000 4 C 1.557076 2.604042 1.523170 0.000000 5 H 1.081992 2.075807 2.983177 2.146022 0.000000 6 H 1.080232 2.204537 3.386743 2.188571 1.753075 7 H 2.162484 3.412617 2.138900 1.082394 2.273932 8 H 2.202904 3.213988 2.154158 1.077813 2.995375 9 C 2.417656 1.379829 2.416582 2.965135 2.579503 10 H 3.344007 2.141787 3.396712 4.020399 3.324406 11 C 2.756398 2.364166 1.381441 2.500514 2.958832 12 H 3.787868 3.343818 2.127979 3.417758 3.844723 13 H 3.492574 3.783529 1.076053 2.237127 3.904115 14 H 2.198284 1.076522 3.789721 3.535669 2.540675 15 C 4.588254 4.079650 3.047837 3.970932 5.454819 16 C 3.313606 2.975000 2.474158 2.898832 4.287773 17 C 3.169049 2.277117 3.067138 3.399620 4.087842 18 C 4.339167 3.145111 3.700976 4.499460 5.089800 19 O 5.085514 4.155448 3.793013 4.820297 5.875178 20 H 3.505829 3.534077 3.020233 2.991047 4.552623 21 H 3.487783 2.653269 3.971558 3.984434 4.435804 22 O 5.410004 5.101566 3.515592 4.503209 6.235514 23 O 4.937218 3.518957 4.526822 5.339472 5.534175 6 7 8 9 10 6 H 0.000000 7 H 2.722022 0.000000 8 H 2.392154 1.743909 0.000000 9 C 3.359218 3.613084 3.789098 0.000000 10 H 4.219094 4.596867 4.858942 1.071268 0.000000 11 C 3.796912 3.016899 3.342014 1.403906 2.174090 12 H 4.845769 3.754441 4.246764 2.147323 2.507363 13 H 4.324477 2.536135 2.630333 3.348628 4.231917 14 H 2.474176 4.285111 4.059520 2.126179 2.466987 15 C 5.097316 4.888335 3.812188 3.997056 4.667506 16 C 3.680247 3.932826 2.668315 3.322862 4.170801 17 C 3.497919 4.469766 3.421316 2.793050 3.440160 18 C 4.851640 5.506175 4.670062 3.066378 3.336492 19 O 5.643135 5.776673 4.854517 3.911514 4.283067 20 H 3.597286 3.972111 2.380240 4.140939 5.058364 21 H 3.508173 5.050357 3.870737 3.506014 4.067561 22 O 5.935149 5.271817 4.252217 4.912521 5.600886 23 O 5.474572 6.298023 5.650463 3.276909 3.155097 11 12 13 14 15 11 C 0.000000 12 H 1.072569 0.000000 13 H 2.073137 2.359771 0.000000 14 H 3.349862 4.250555 4.859949 0.000000 15 C 3.497443 3.901341 3.145957 4.871009 0.000000 16 C 3.096836 3.864952 2.980132 3.742235 1.480888 17 C 3.157851 3.977459 3.846672 2.761451 2.329479 18 C 3.387475 3.859981 4.302730 3.553956 2.280485 19 O 3.735691 4.003824 4.055670 4.762275 1.407212 20 H 3.912941 4.743333 3.441051 4.220001 2.193042 21 H 4.096189 4.970799 4.797245 2.765587 3.170309 22 O 4.139652 4.360114 3.232685 5.967676 1.195851 23 O 3.884404 4.212622 5.177226 3.673347 3.408618 16 17 18 19 20 16 C 0.000000 17 C 1.371405 0.000000 18 C 2.299055 1.515176 0.000000 19 O 2.316268 2.340786 1.389888 0.000000 20 H 1.074222 2.092999 3.238342 3.207027 0.000000 21 H 2.135888 1.074262 2.187607 3.114905 2.429855 22 O 2.442421 3.498716 3.408587 2.278599 2.850855 23 O 3.456231 2.459373 1.195299 2.271607 4.384969 21 22 23 21 H 0.000000 22 O 4.308102 0.000000 23 O 2.878937 4.468836 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 -2.637620 0.102241 -0.745641 2 6 0 -1.607400 1.205753 -0.402783 3 6 0 -1.153302 -1.185458 0.797621 4 6 0 -2.213644 -1.324090 -0.287046 5 1 0 -3.499994 0.388850 -0.158380 6 1 0 -2.920730 0.103029 -1.788114 7 1 0 -3.079015 -1.827867 0.123950 8 1 0 -1.845224 -1.921565 -1.104953 9 6 0 -1.322933 1.220510 0.947325 10 1 0 -1.198837 2.141725 1.479845 11 6 0 -1.123537 -0.029798 1.553890 12 1 0 -0.853212 -0.079430 2.590648 13 1 0 -0.861473 -2.074051 1.329720 14 1 0 -1.812338 2.133121 -0.909626 15 6 0 1.747893 -1.099122 -0.132391 16 6 0 0.554232 -0.765596 -0.942925 17 6 0 0.473045 0.594579 -1.098110 18 6 0 1.529405 1.170432 -0.177101 19 8 0 2.357739 0.122692 0.207468 20 1 0 0.360738 -1.370740 -1.809131 21 1 0 0.447036 1.043104 -2.073912 22 8 0 2.181704 -2.148838 0.241726 23 8 0 1.683835 2.292035 0.206171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2443906 0.7717389 0.5990630 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 799.9079868861 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) = -605.555543699 A.U. after 15 cycles Convg = 0.2983D-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 -0.006726514 0.002889034 0.014674387 2 6 0.000947639 -0.007588344 -0.011303779 3 6 0.003366121 0.004307506 -0.018331351 4 6 0.008721645 -0.001801309 0.016258189 5 1 -0.002804645 -0.004540719 0.000203131 6 1 0.000970747 -0.000428866 0.002217211 7 1 0.001035512 0.002433591 -0.001446812 8 1 -0.002090922 -0.001844452 -0.000858259 9 6 -0.006853048 0.006620760 0.004293575 10 1 0.001860132 0.006208488 0.006190878 11 6 0.004084458 -0.002538165 0.003354898 12 1 0.002625045 0.003248621 0.007969331 13 1 -0.005794409 -0.001601640 0.009415870 14 1 0.003233990 0.004733614 0.007341206 15 6 -0.003881841 0.010999925 -0.013286016 16 6 -0.003200594 -0.003796474 0.013156705 17 6 0.001884624 0.002380604 0.004066062 18 6 0.016322179 -0.007692699 -0.009631599 19 8 -0.002060886 -0.003902188 -0.012735333 20 1 -0.007296429 0.008327855 -0.018043637 21 1 0.000277651 -0.009947615 -0.015913998 22 8 0.005222430 -0.009570372 0.006062426 23 8 -0.009842884 0.003102845 0.006346917 ------------------------------------------------------------------- Cartesian Forces: Max 0.018331351 RMS 0.007587513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010790572 RMS 0.002225580 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 --- -0.02677 -0.00033 0.00063 0.00153 0.00258 Eigenvalues --- 0.00366 0.00517 0.00606 0.00862 0.00946 Eigenvalues --- 0.01069 0.01121 0.01176 0.01374 0.01483 Eigenvalues --- 0.01622 0.01928 0.02058 0.02144 0.02329 Eigenvalues --- 0.02379 0.02766 0.02958 0.03091 0.03481 Eigenvalues --- 0.03680 0.03853 0.03994 0.04716 0.05399 Eigenvalues --- 0.05849 0.06538 0.07009 0.07862 0.09537 Eigenvalues --- 0.11674 0.12934 0.13300 0.14013 0.16588 Eigenvalues --- 0.19074 0.20317 0.21255 0.22710 0.24838 Eigenvalues --- 0.25302 0.26218 0.26556 0.27132 0.28093 Eigenvalues --- 0.29251 0.29306 0.30122 0.31028 0.37597 Eigenvalues --- 0.39884 0.40201 0.40473 0.40575 0.40661 Eigenvalues --- 0.43525 0.63690 0.65510 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R9 1 -0.34654 -0.28611 -0.24749 -0.22522 -0.22259 R14 R7 R15 D91 R22 1 -0.21597 -0.20991 -0.19367 -0.15325 -0.14114 RFO step: Lambda0=1.388531911D-05 Lambda=-2.67869732D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.02591094 RMS(Int)= 0.00041795 Iteration 2 RMS(Cart)= 0.00037956 RMS(Int)= 0.00023563 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00023563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92550 0.00072 0.00000 -0.01142 -0.01120 2.91430 R2 2.94245 0.00046 0.00000 -0.00069 -0.00033 2.94212 R3 2.04467 0.00047 0.00000 0.00200 0.00200 2.04667 R4 2.04134 0.00080 0.00000 0.00070 0.00070 2.04204 R5 2.60750 0.00385 0.00000 -0.00501 -0.00423 2.60327 R6 2.03433 0.00069 0.00000 -0.00057 -0.00045 2.03388 R7 5.62193 0.00036 0.00000 0.02038 0.01988 5.64181 R8 4.30313 -0.00388 0.00000 0.03996 0.03974 4.34287 R9 5.01395 -0.00662 0.00000 0.00300 0.00322 5.01717 R10 2.87837 0.00319 0.00000 0.00386 0.00356 2.88193 R11 2.61054 0.00071 0.00000 -0.00554 -0.00600 2.60454 R12 2.03345 0.00001 0.00000 -0.00002 -0.00017 2.03328 R13 4.67548 -0.00235 0.00000 -0.10140 -0.10138 4.57410 R14 5.79605 0.00027 0.00000 -0.04358 -0.04406 5.75199 R15 5.70741 -0.00442 0.00000 -0.15508 -0.15543 5.55198 R16 2.04543 0.00084 0.00000 0.00134 0.00134 2.04677 R17 2.03677 -0.00048 0.00000 0.00115 0.00155 2.03832 R18 5.47800 -0.00640 0.00000 -0.07866 -0.07858 5.39942 R19 5.04239 -0.00366 0.00000 -0.04518 -0.04472 4.99766 R20 2.02440 -0.00012 0.00000 0.00002 0.00002 2.02442 R21 2.65300 -0.00251 0.00000 -0.00053 -0.00045 2.65255 R22 5.27810 -0.00823 0.00000 -0.04494 -0.04496 5.23314 R23 2.02686 0.00013 0.00000 0.00021 0.00021 2.02707 R24 5.63163 -0.00301 0.00000 -0.12375 -0.12350 5.50814 R25 5.21839 -0.00441 0.00000 0.02158 0.02159 5.23998 R26 2.79847 -0.00287 0.00000 -0.00124 -0.00136 2.79711 R27 2.65925 -0.00111 0.00000 -0.00404 -0.00396 2.65529 R28 2.25983 -0.01067 0.00000 -0.00654 -0.00654 2.25329 R29 2.59158 0.00415 0.00000 -0.00118 -0.00114 2.59044 R30 2.02999 0.00028 0.00000 -0.00222 -0.00210 2.02788 R31 2.86327 -0.00155 0.00000 -0.00791 -0.00790 2.85537 R32 2.03006 0.00089 0.00000 -0.00267 -0.00273 2.02733 R33 2.62651 -0.00319 0.00000 -0.00191 -0.00174 2.62477 R34 2.25879 -0.01079 0.00000 -0.00666 -0.00666 2.25213 A1 1.98945 0.00028 0.00000 0.00113 0.00100 1.99044 A2 1.79402 -0.00016 0.00000 0.00039 0.00045 1.79447 A3 1.96884 -0.00032 0.00000 -0.00061 -0.00061 1.96823 A4 1.87529 -0.00097 0.00000 -0.00280 -0.00279 1.87250 A5 1.93506 0.00156 0.00000 0.00585 0.00593 1.94098 A6 1.89094 -0.00066 0.00000 -0.00511 -0.00513 1.88582 A7 1.94069 0.00206 0.00000 0.02368 0.02276 1.96345 A8 1.96394 0.00121 0.00000 0.01560 0.01522 1.97915 A9 1.54177 -0.00231 0.00000 -0.01621 -0.01602 1.52575 A10 1.92735 -0.00199 0.00000 -0.02384 -0.02375 1.90361 A11 1.90931 -0.00227 0.00000 -0.03007 -0.03008 1.87924 A12 2.08370 0.00144 0.00000 0.01408 0.01294 2.09664 A13 1.60574 -0.00347 0.00000 -0.04309 -0.04275 1.56300 A14 2.04575 -0.00236 0.00000 -0.03133 -0.03137 2.01437 A15 2.24423 0.00001 0.00000 -0.00395 -0.00400 2.24022 A16 1.47432 -0.00138 0.00000 -0.00534 -0.00498 1.46935 A17 0.77047 0.00136 0.00000 0.00057 0.00045 0.77092 A18 2.07257 0.00121 0.00000 0.00824 0.00802 2.08059 A19 2.05530 0.00016 0.00000 -0.00206 -0.00223 2.05307 A20 1.55260 -0.00241 0.00000 -0.00686 -0.00687 1.54573 A21 1.29613 -0.00233 0.00000 -0.00126 -0.00115 1.29497 A22 1.99794 0.00167 0.00000 0.01192 0.01179 2.00973 A23 1.80112 -0.00231 0.00000 -0.01589 -0.01598 1.78514 A24 1.41156 -0.00275 0.00000 -0.01017 -0.01007 1.40149 A25 2.10950 -0.00141 0.00000 0.00340 0.00331 2.11280 A26 2.26670 0.00043 0.00000 -0.01011 -0.01020 2.25650 A27 1.81335 -0.00162 0.00000 -0.03305 -0.03311 1.78024 A28 0.70182 0.00149 0.00000 0.01557 0.01561 0.71743 A29 1.89222 0.00120 0.00000 0.00954 0.00950 1.90172 A30 1.89704 0.00020 0.00000 -0.00115 -0.00120 1.89584 A31 1.95775 -0.00060 0.00000 -0.00234 -0.00224 1.95550 A32 1.58766 0.00000 0.00000 0.01562 0.01564 1.60331 A33 1.90554 -0.00146 0.00000 -0.00888 -0.00922 1.89632 A34 1.93145 0.00142 0.00000 0.00668 0.00655 1.93801 A35 1.87908 -0.00084 0.00000 -0.00443 -0.00404 1.87504 A36 2.79040 -0.00021 0.00000 -0.01721 -0.01746 2.77294 A37 2.11702 -0.00108 0.00000 -0.00473 -0.00411 2.11291 A38 2.02919 0.00167 0.00000 0.00881 0.00887 2.03806 A39 2.13486 -0.00066 0.00000 -0.00512 -0.00593 2.12893 A40 2.07403 -0.00255 0.00000 -0.02438 -0.02448 2.04955 A41 1.59629 0.00090 0.00000 -0.01101 -0.01114 1.58516 A42 2.10070 0.00077 0.00000 0.00158 0.00147 2.10216 A43 2.08966 -0.00077 0.00000 -0.00149 -0.00147 2.08819 A44 2.08821 -0.00007 0.00000 -0.00143 -0.00143 2.08678 A45 1.86080 -0.00269 0.00000 -0.00371 -0.00395 1.85685 A46 2.29339 0.00350 0.00000 0.00396 0.00408 2.29746 A47 2.12867 -0.00081 0.00000 -0.00033 -0.00022 2.12845 A48 1.02776 0.00132 0.00000 0.00940 0.00934 1.03710 A49 0.91828 0.00079 0.00000 0.00305 0.00300 0.92128 A50 1.20757 0.00107 0.00000 0.00445 0.00452 1.21209 A51 1.37689 0.00162 0.00000 0.01991 0.01997 1.39687 A52 2.25950 -0.00206 0.00000 -0.02407 -0.02426 2.23524 A53 1.97014 0.00067 0.00000 0.00518 0.00484 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2.52482 0.00584 0.00000 0.04545 0.04555 2.57036 D76 3.00686 -0.00008 0.00000 0.00097 0.00077 3.00763 D77 -0.03123 0.00071 0.00000 0.01598 0.01579 -0.01544 D78 0.97352 0.00116 0.00000 0.02639 0.02621 0.99974 D79 -2.06457 0.00195 0.00000 0.04140 0.04124 -2.02333 D80 0.74119 0.00041 0.00000 0.01484 0.01483 0.75602 D81 -2.29691 0.00121 0.00000 0.02985 0.02986 -2.26705 D82 0.81800 0.00202 0.00000 0.03541 0.03549 0.85349 D83 -2.22010 0.00281 0.00000 0.05043 0.05052 -2.16958 D84 -0.89697 -0.00077 0.00000 -0.01544 -0.01504 -0.91201 D85 -2.43899 -0.00028 0.00000 -0.00470 -0.00465 -2.44365 D86 1.40530 -0.00173 0.00000 -0.03041 -0.03024 1.37506 D87 1.07962 0.00018 0.00000 0.00008 0.00013 1.07975 D88 1.68090 0.00189 0.00000 0.00329 0.00317 1.68407 D89 1.06347 0.00056 0.00000 0.00109 0.00122 1.06469 D90 2.93959 -0.00159 0.00000 -0.02560 -0.02545 2.91414 D91 0.04173 0.00132 0.00000 -0.00789 -0.00787 0.03386 D92 -1.00344 -0.00182 0.00000 -0.01078 -0.01065 -1.01410 D93 -0.40215 -0.00012 0.00000 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-0.00256 -0.00276 2.20385 D166 1.49884 -0.00172 0.00000 0.00782 0.00784 1.50669 D167 -2.54232 -0.00351 0.00000 -0.03158 -0.03170 -2.57402 D168 -0.24305 0.00029 0.00000 0.01711 0.01728 -0.22577 D169 2.24500 -0.00132 0.00000 -0.03349 -0.03360 2.21140 D170 -0.88370 -0.00057 0.00000 -0.02798 -0.02808 -0.91178 D171 1.17883 -0.00230 0.00000 -0.04210 -0.04197 1.13685 D172 -1.94987 -0.00155 0.00000 -0.03659 -0.03646 -1.98633 D173 1.97460 -0.00281 0.00000 -0.04372 -0.04373 1.93087 D174 -1.15410 -0.00206 0.00000 -0.03821 -0.03822 -1.19231 D175 2.65402 -0.00110 0.00000 -0.03840 -0.03837 2.61565 D176 -0.47468 -0.00035 0.00000 -0.03289 -0.03285 -0.50753 D177 0.24111 -0.00139 0.00000 -0.01664 -0.01657 0.22454 D178 -2.88759 -0.00064 0.00000 -0.01113 -0.01106 -2.89864 D179 -2.12542 -0.00444 0.00000 -0.05977 -0.05997 -2.18539 D180 1.02907 -0.00368 0.00000 -0.05426 -0.05445 0.97462 D181 -0.23460 0.00075 0.00000 0.01846 0.01837 -0.21624 D182 2.89522 0.00011 0.00000 0.01352 0.01346 2.90868 Item Value Threshold Converged? Maximum Force 0.010791 0.000450 NO RMS Force 0.002226 0.000300 NO Maximum Displacement 0.176119 0.001800 NO RMS Displacement 0.025916 0.001200 NO Predicted change in Energy=-1.024149D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906692 -0.234554 -0.592441 2 6 0 -0.481408 -0.052552 -0.032288 3 6 0 -1.820342 2.271099 -0.509401 4 6 0 -2.755918 1.070307 -0.602032 5 1 0 -1.726008 -0.508537 -1.624569 6 1 0 -2.441570 -1.045650 -0.119437 7 1 0 -3.296820 1.124089 -1.538858 8 1 0 -3.484602 1.084896 0.193113 9 6 0 0.204986 0.964791 -0.658090 10 1 0 1.255586 0.885213 -0.851846 11 6 0 -0.513880 2.139731 -0.928344 12 1 0 -0.010246 2.979364 -1.366533 13 1 0 -2.248243 3.248811 -0.646067 14 1 0 0.013421 -0.982713 0.187545 15 6 0 -1.134629 3.289290 2.194687 16 6 0 -1.631586 1.931095 1.879663 17 6 0 -0.602357 1.032426 1.990008 18 6 0 0.647150 1.859683 2.183639 19 8 0 0.237331 3.156134 2.467365 20 1 0 -2.595766 1.645841 2.254565 21 1 0 -0.673610 0.157921 2.607339 22 8 0 -1.681437 4.348773 2.211665 23 8 0 1.795642 1.550634 2.107616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542184 0.000000 3 C 2.508516 2.723919 0.000000 4 C 1.556901 2.599773 1.525052 0.000000 5 H 1.083052 2.071789 2.996477 2.144539 0.000000 6 H 1.080603 2.199107 3.396884 2.192940 1.750983 7 H 2.161961 3.403055 2.134339 1.083103 2.267216 8 H 2.201782 3.219280 2.161102 1.078632 2.989255 9 C 2.429388 1.377590 2.414644 2.963315 2.614099 10 H 3.364695 2.137342 3.391060 4.023535 3.380760 11 C 2.773083 2.368560 1.378265 2.505371 2.994546 12 H 3.811167 3.345851 2.124326 3.430405 3.895622 13 H 3.500481 3.794395 1.075964 2.237309 3.917635 14 H 2.203396 1.076281 3.799436 3.536603 2.556210 15 C 4.558689 4.068663 2.969681 3.920982 5.418480 16 C 3.298032 2.985518 2.420507 2.857251 4.270873 17 C 3.158413 2.298149 3.043821 3.370153 4.086848 18 C 4.314460 3.136976 3.675628 4.468104 5.073735 19 O 5.045396 4.130438 3.725379 4.767747 5.833390 20 H 3.480827 3.547498 2.937982 2.918396 4.521671 21 H 3.451539 2.654971 3.936316 3.933004 4.411434 22 O 5.377792 5.084001 3.426402 4.451937 6.189680 23 O 4.917772 3.512030 4.521415 5.318798 5.529142 6 7 8 9 10 6 H 0.000000 7 H 2.730198 0.000000 8 H 2.392661 1.742562 0.000000 9 C 3.366939 3.614385 3.788408 0.000000 10 H 4.234810 4.610147 4.858106 1.071277 0.000000 11 C 3.810114 3.024734 3.345972 1.403670 2.170410 12 H 4.864907 3.778003 4.253546 2.146327 2.500541 13 H 4.330948 2.532002 2.629702 3.351899 4.231520 14 H 2.474910 4.286815 4.063398 2.131799 2.472338 15 C 5.084778 4.827269 3.793155 3.916146 4.557859 16 C 3.676069 3.887229 2.644650 3.278251 4.109839 17 C 3.485809 4.440882 3.396899 2.769260 3.398494 18 C 4.825485 5.472932 4.651222 3.011937 3.245606 19 O 5.614539 5.715703 4.828565 3.817263 4.148625 20 H 3.592184 3.892784 2.313931 4.097756 5.006122 21 H 3.465483 5.000567 3.819614 3.476493 4.026999 22 O 5.925508 5.203314 4.240148 4.821351 5.477907 23 O 5.445587 6.277889 5.635886 3.243845 3.081049 11 12 13 14 15 11 C 0.000000 12 H 1.072679 0.000000 13 H 2.077921 2.366496 0.000000 14 H 3.357516 4.256028 4.869890 0.000000 15 C 3.385282 3.747343 3.051500 4.857638 0.000000 16 C 3.029471 3.776956 2.914781 3.749612 1.480169 17 C 3.122616 3.925243 3.817092 2.772877 2.327797 18 C 3.333295 3.780156 4.280212 3.530612 2.284433 19 O 3.623291 3.845949 3.984988 4.730515 1.405119 20 H 3.835243 4.644949 3.332259 4.241430 2.199870 21 H 4.056371 4.918563 4.755810 2.761968 3.191911 22 O 4.012819 4.179912 3.114132 5.949316 1.192390 23 O 3.859790 4.167999 5.178762 3.644288 3.408371 16 17 18 19 20 16 C 0.000000 17 C 1.370801 0.000000 18 C 2.300030 1.510998 0.000000 19 O 2.310621 2.333041 1.388969 0.000000 20 H 1.073109 2.102367 3.250733 3.217562 0.000000 21 H 2.142750 1.072817 2.195433 3.136668 2.456225 22 O 2.440877 3.494525 3.408617 2.273641 2.853713 23 O 3.455807 2.456169 1.191774 2.266138 4.394897 21 22 23 21 H 0.000000 22 O 4.328455 0.000000 23 O 2.878642 4.464358 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 -2.642189 0.147984 -0.703321 2 6 0 -1.614320 1.237923 -0.337468 3 6 0 -1.120773 -1.204751 0.762303 4 6 0 -2.208845 -1.292719 -0.302660 5 1 0 -3.496972 0.408807 -0.091505 6 1 0 -2.946417 0.190844 -1.739329 7 1 0 -3.064361 -1.806883 0.117862 8 1 0 -1.873278 -1.865634 -1.152726 9 6 0 -1.251231 1.195521 0.990735 10 1 0 -1.064036 2.095074 1.541551 11 6 0 -1.038087 -0.075173 1.547688 12 1 0 -0.703018 -0.158465 2.563282 13 1 0 -0.817254 -2.118631 1.242298 14 1 0 -1.805281 2.183168 -0.815407 15 6 0 1.704668 -1.107710 -0.146803 16 6 0 0.519296 -0.755362 -0.960219 17 6 0 0.456521 0.605999 -1.108039 18 6 0 1.518529 1.168673 -0.192260 19 8 0 2.321149 0.105831 0.201951 20 1 0 0.288871 -1.368539 -1.810209 21 1 0 0.388700 1.071637 -2.072153 22 8 0 2.125892 -2.159289 0.225412 23 8 0 1.696914 2.284247 0.187213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2467434 0.7902078 0.6091837 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 803.7415818960 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) = -605.565744841 A.U. after 15 cycles Convg = 0.4353D-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 -0.004883649 0.002319622 0.011673409 2 6 0.001109917 -0.003836590 -0.010494017 3 6 0.001986506 0.002226058 -0.014451977 4 6 0.007461719 -0.001055320 0.012912095 5 1 -0.002534489 -0.004287717 0.000377368 6 1 0.000717369 0.000236264 0.002323770 7 1 0.000882469 0.001646588 -0.001049761 8 1 -0.001322032 -0.001044840 -0.001006242 9 6 -0.006049025 0.003035615 0.003438468 10 1 0.001357117 0.005459984 0.005753318 11 6 0.003261633 -0.001584932 0.001341278 12 1 0.002255844 0.002523879 0.007237872 13 1 -0.004956265 -0.001835498 0.008530531 14 1 0.002965217 0.004791413 0.006109093 15 6 0.000217020 0.004824668 -0.012374129 16 6 -0.002062137 -0.004629132 0.013926732 17 6 -0.000732921 0.002985784 0.005156636 18 6 0.008569678 -0.005355101 -0.008152971 19 8 -0.000960806 -0.001921357 -0.011435969 20 1 -0.005676924 0.007666209 -0.016628829 21 1 0.000327585 -0.009155806 -0.014911869 22 8 0.001367231 -0.003781961 0.006000037 23 8 -0.003301057 0.000772172 0.005725158 ------------------------------------------------------------------- Cartesian Forces: Max 0.016628829 RMS 0.006196693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006705672 RMS 0.001710616 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02677 -0.00063 0.00072 0.00148 0.00258 Eigenvalues --- 0.00357 0.00513 0.00605 0.00859 0.00963 Eigenvalues --- 0.01074 0.01123 0.01168 0.01369 0.01484 Eigenvalues --- 0.01620 0.01923 0.02064 0.02140 0.02324 Eigenvalues --- 0.02372 0.02768 0.02952 0.03079 0.03482 Eigenvalues --- 0.03676 0.03848 0.03978 0.04716 0.05383 Eigenvalues --- 0.05827 0.06534 0.06983 0.07855 0.09507 Eigenvalues --- 0.11636 0.12911 0.13282 0.13971 0.16565 Eigenvalues --- 0.19036 0.20301 0.21243 0.22696 0.24825 Eigenvalues --- 0.25260 0.26171 0.26548 0.27080 0.28055 Eigenvalues --- 0.29236 0.29271 0.30084 0.30981 0.37515 Eigenvalues --- 0.39883 0.40201 0.40473 0.40574 0.40660 Eigenvalues --- 0.43453 0.63690 0.65595 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R9 R24 1 -0.35003 -0.27974 -0.24992 -0.22363 -0.21562 R7 R14 R15 D91 R22 1 -0.21087 -0.21077 -0.18307 -0.14950 -0.14092 RFO step: Lambda0=1.004177716D-05 Lambda=-2.24001882D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.03017764 RMS(Int)= 0.00061180 Iteration 2 RMS(Cart)= 0.00053567 RMS(Int)= 0.00036371 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00036371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91430 0.00048 0.00000 -0.00689 -0.00653 2.90777 R2 2.94212 0.00017 0.00000 0.00206 0.00265 2.94476 R3 2.04667 0.00030 0.00000 0.00182 0.00182 2.04849 R4 2.04204 0.00048 0.00000 0.00055 0.00055 2.04259 R5 2.60327 0.00208 0.00000 -0.00469 -0.00379 2.59948 R6 2.03388 0.00033 0.00000 0.00114 0.00166 2.03553 R7 5.64181 -0.00012 0.00000 0.01833 0.01686 5.65867 R8 4.34287 -0.00310 0.00000 0.02300 0.02254 4.36541 R9 5.01717 -0.00564 0.00000 -0.01827 -0.01781 4.99936 R10 2.88193 0.00186 0.00000 0.00405 0.00438 2.88631 R11 2.60454 0.00090 0.00000 0.00038 0.00011 2.60465 R12 2.03328 -0.00008 0.00000 -0.00057 -0.00057 2.03271 R13 4.57410 -0.00180 0.00000 -0.09024 -0.09020 4.48390 R14 5.75199 -0.00021 0.00000 -0.02984 -0.03057 5.72141 R15 5.55198 -0.00413 0.00000 -0.16259 -0.16322 5.38876 R16 2.04677 0.00055 0.00000 0.00115 0.00115 2.04792 R17 2.03832 -0.00054 0.00000 0.00140 0.00229 2.04060 R18 5.39942 -0.00508 0.00000 -0.06837 -0.06855 5.33087 R19 4.99766 -0.00307 0.00000 -0.03720 -0.03698 4.96069 R20 2.02442 -0.00012 0.00000 -0.00010 -0.00010 2.02432 R21 2.65255 -0.00174 0.00000 -0.00215 -0.00181 2.65074 R22 5.23314 -0.00671 0.00000 -0.02040 -0.02034 5.21281 R23 2.02707 0.00008 0.00000 0.00016 0.00016 2.02723 R24 5.50814 -0.00266 0.00000 -0.11946 -0.11896 5.38918 R25 5.23998 -0.00391 0.00000 -0.00122 -0.00127 5.23870 R26 2.79711 -0.00168 0.00000 0.00015 0.00000 2.79712 R27 2.65529 -0.00065 0.00000 -0.00358 -0.00306 2.65223 R28 2.25329 -0.00390 0.00000 0.00252 0.00252 2.25581 R29 2.59044 0.00226 0.00000 -0.00007 0.00010 2.59054 R30 2.02788 0.00007 0.00000 -0.00138 -0.00096 2.02692 R31 2.85537 -0.00088 0.00000 -0.00770 -0.00795 2.84742 R32 2.02733 0.00051 0.00000 -0.00063 -0.00033 2.02700 R33 2.62477 -0.00188 0.00000 0.00178 0.00228 2.62705 R34 2.25213 -0.00375 0.00000 0.00278 0.00278 2.25490 A1 1.99044 0.00019 0.00000 0.00006 -0.00015 1.99029 A2 1.79447 -0.00006 0.00000 0.00141 0.00143 1.79591 A3 1.96823 -0.00022 0.00000 -0.00011 0.00001 1.96824 A4 1.87250 -0.00066 0.00000 -0.00080 -0.00058 1.87192 A5 1.94098 0.00109 0.00000 0.00390 0.00382 1.94480 A6 1.88582 -0.00054 0.00000 -0.00522 -0.00526 1.88056 A7 1.96345 0.00164 0.00000 0.02215 0.02149 1.98494 A8 1.97915 0.00098 0.00000 0.01316 0.01268 1.99183 A9 1.52575 -0.00178 0.00000 -0.01667 -0.01640 1.50935 A10 1.90361 -0.00176 0.00000 -0.03308 -0.03315 1.87046 A11 1.87924 -0.00205 0.00000 -0.05179 -0.05199 1.82725 A12 2.09664 0.00086 0.00000 0.01066 0.00975 2.10639 A13 1.56300 -0.00248 0.00000 -0.03689 -0.03650 1.52650 A14 2.01437 -0.00163 0.00000 -0.00590 -0.00632 2.00806 A15 2.24022 -0.00028 0.00000 -0.00511 -0.00546 2.23476 A16 1.46935 -0.00120 0.00000 -0.00739 -0.00663 1.46272 A17 0.77092 0.00091 0.00000 0.00183 0.00181 0.77274 A18 2.08059 0.00089 0.00000 0.00550 0.00533 2.08593 A19 2.05307 0.00013 0.00000 0.00129 0.00111 2.05418 A20 1.54573 -0.00189 0.00000 -0.01617 -0.01636 1.52937 A21 1.29497 -0.00173 0.00000 0.00182 0.00207 1.29705 A22 2.00973 0.00138 0.00000 0.01179 0.01164 2.02137 A23 1.78514 -0.00194 0.00000 -0.01500 -0.01519 1.76995 A24 1.40149 -0.00210 0.00000 -0.00328 -0.00305 1.39844 A25 2.11280 -0.00118 0.00000 0.00835 0.00797 2.12078 A26 2.25650 0.00006 0.00000 -0.01091 -0.01120 2.24530 A27 1.78024 -0.00152 0.00000 -0.04254 -0.04261 1.73763 A28 0.71743 0.00109 0.00000 0.01555 0.01557 0.73300 A29 1.90172 0.00096 0.00000 0.01067 0.01057 1.91229 A30 1.89584 0.00007 0.00000 -0.00049 -0.00039 1.89544 A31 1.95550 -0.00038 0.00000 -0.00373 -0.00371 1.95179 A32 1.60331 -0.00008 0.00000 0.01122 0.01098 1.61429 A33 1.89632 -0.00108 0.00000 -0.00699 -0.00719 1.88913 A34 1.93801 0.00093 0.00000 0.00351 0.00345 1.94145 A35 1.87504 -0.00058 0.00000 -0.00351 -0.00331 1.87173 A36 2.77294 0.00000 0.00000 -0.01337 -0.01341 2.75953 A37 2.11291 -0.00078 0.00000 -0.00882 -0.00847 2.10443 A38 2.03806 0.00135 0.00000 0.00985 0.00981 2.04787 A39 2.12893 -0.00066 0.00000 -0.00211 -0.00253 2.12641 A40 2.04955 -0.00218 0.00000 -0.01514 -0.01499 2.03457 A41 1.58516 0.00068 0.00000 -0.00670 -0.00685 1.57830 A42 2.10216 0.00037 0.00000 0.00067 0.00061 2.10278 A43 2.08819 -0.00041 0.00000 -0.00150 -0.00151 2.08668 A44 2.08678 -0.00004 0.00000 -0.00045 -0.00047 2.08632 A45 1.85685 -0.00172 0.00000 -0.00282 -0.00324 1.85360 A46 2.29746 0.00214 0.00000 0.00113 0.00135 2.29881 A47 2.12845 -0.00042 0.00000 0.00164 0.00184 2.13029 A48 1.03710 0.00099 0.00000 0.00891 0.00912 1.04622 A49 0.92128 0.00060 0.00000 0.00301 0.00315 0.92443 A50 1.21209 0.00085 0.00000 0.00503 0.00540 1.21749 A51 1.39687 0.00125 0.00000 0.01966 0.01996 1.41683 A52 2.23524 -0.00189 0.00000 -0.03435 -0.03444 2.20080 A53 1.97497 0.00057 0.00000 0.01603 0.01548 1.99045 A54 0.87743 0.00108 0.00000 0.01365 0.01397 0.89140 A55 1.67836 -0.00243 0.00000 -0.01529 -0.01502 1.66334 A56 0.79584 0.00094 0.00000 0.01566 0.01589 0.81173 A57 2.20608 -0.00119 0.00000 0.00210 0.00217 2.20825 A58 1.73946 -0.00041 0.00000 -0.00198 -0.00249 1.73697 A59 1.44023 -0.00164 0.00000 -0.03580 -0.03524 1.40499 A60 0.98101 0.00085 0.00000 0.01633 0.01650 0.99751 A61 2.29771 -0.00050 0.00000 0.02301 0.02321 2.32092 A62 1.94727 -0.00026 0.00000 -0.01667 -0.01738 1.92990 A63 1.05664 -0.00202 0.00000 -0.04485 -0.04359 1.01305 A64 1.41074 -0.00208 0.00000 -0.01214 -0.01127 1.39947 A65 2.12348 0.00037 0.00000 0.04190 0.04180 2.16528 A66 1.80577 -0.00240 0.00000 -0.06664 -0.06679 1.73898 A67 1.90958 -0.00012 0.00000 -0.00095 -0.00083 1.90875 A68 2.06147 0.00089 0.00000 0.01128 0.01075 2.07222 A69 2.06260 0.00200 0.00000 0.01865 0.01836 2.08097 A70 1.03631 0.00110 0.00000 0.00828 0.00845 1.04477 A71 1.90469 -0.00210 0.00000 -0.02481 -0.02463 1.88005 A72 0.85182 0.00040 0.00000 0.00420 0.00429 0.85611 A73 1.42107 0.00156 0.00000 0.01015 0.01038 1.43145 A74 1.78578 -0.00105 0.00000 0.02043 0.02047 1.80625 A75 2.46172 -0.00060 0.00000 -0.04109 -0.04089 2.42083 A76 0.78966 0.00149 0.00000 0.00354 0.00358 0.79324 A77 1.72939 -0.00012 0.00000 -0.02505 -0.02525 1.70414 A78 1.46543 -0.00289 0.00000 -0.01347 -0.01296 1.45247 A79 2.15281 -0.00045 0.00000 -0.00806 -0.00800 2.14481 A80 2.20290 0.00111 0.00000 0.00872 0.00773 2.21062 A81 1.87291 -0.00237 0.00000 -0.03970 -0.03955 1.83336 A82 1.36577 -0.00197 0.00000 -0.01487 -0.01383 1.35193 A83 1.84656 0.00085 0.00000 0.00768 0.00777 1.85433 A84 2.13040 0.00051 0.00000 0.01307 0.01224 2.14263 A85 2.01249 0.00113 0.00000 0.01674 0.01633 2.02882 A86 1.86838 -0.00223 0.00000 -0.00345 -0.00401 1.86437 A87 2.27413 0.00236 0.00000 0.00401 0.00429 2.27842 A88 2.14054 -0.00014 0.00000 -0.00057 -0.00029 2.14024 A89 1.91442 0.00352 0.00000 0.00802 0.00812 1.92254 D1 -0.92785 0.00454 0.00000 0.04522 0.04555 -0.88230 D2 2.90388 0.00007 0.00000 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-0.01747 0.11003 D148 -2.98629 -0.00056 0.00000 -0.01605 -0.01572 -3.00201 D149 0.69170 0.00173 0.00000 0.04200 0.04152 0.73322 D150 -0.00547 0.00047 0.00000 0.06632 0.06659 0.06112 D151 2.19702 -0.00121 0.00000 0.02211 0.02192 2.21894 D152 -1.73792 0.00205 0.00000 0.07029 0.07046 -1.66746 D153 1.03169 0.00193 0.00000 0.05746 0.05658 1.08827 D154 0.33452 0.00067 0.00000 0.08178 0.08164 0.41617 D155 2.53700 -0.00101 0.00000 0.03758 0.03698 2.57398 D156 -1.39793 0.00226 0.00000 0.08575 0.08552 -1.31242 D157 -0.06242 0.00101 0.00000 0.04104 0.04168 -0.02074 D158 -0.75958 -0.00025 0.00000 0.06536 0.06674 -0.69284 D159 1.44290 -0.00193 0.00000 0.02115 0.02208 1.46498 D160 -2.49204 0.00133 0.00000 0.06933 0.07062 -2.42142 D161 -1.65202 0.00351 0.00000 0.04131 0.04102 -1.61100 D162 -2.34918 0.00224 0.00000 0.06563 0.06609 -2.28310 D163 -0.14670 0.00057 0.00000 0.02143 0.02142 -0.12528 D164 2.20155 0.00383 0.00000 0.06960 0.06996 2.27151 D165 2.20385 -0.00009 0.00000 0.00264 0.00208 2.20594 D166 1.50669 -0.00135 0.00000 0.02696 0.02715 1.53384 D167 -2.57402 -0.00303 0.00000 -0.01724 -0.01751 -2.59153 D168 -0.22577 0.00023 0.00000 0.03093 0.03103 -0.19474 D169 2.21140 -0.00123 0.00000 -0.04213 -0.04252 2.16888 D170 -0.91178 -0.00067 0.00000 -0.04162 -0.04201 -0.95380 D171 1.13685 -0.00198 0.00000 -0.05505 -0.05467 1.08219 D172 -1.98633 -0.00141 0.00000 -0.05455 -0.05416 -2.04049 D173 1.93087 -0.00235 0.00000 -0.06343 -0.06348 1.86739 D174 -1.19231 -0.00178 0.00000 -0.06292 -0.06298 -1.25529 D175 2.61565 -0.00108 0.00000 -0.04583 -0.04618 2.56946 D176 -0.50753 -0.00052 0.00000 -0.04532 -0.04568 -0.55322 D177 0.22454 -0.00138 0.00000 -0.03316 -0.03295 0.19159 D178 -2.89864 -0.00081 0.00000 -0.03265 -0.03245 -2.93109 D179 -2.18539 -0.00407 0.00000 -0.07598 -0.07597 -2.26136 D180 0.97462 -0.00351 0.00000 -0.07547 -0.07547 0.89914 D181 -0.21624 0.00109 0.00000 0.03113 0.03087 -0.18537 D182 2.90868 0.00061 0.00000 0.03073 0.03048 2.93916 Item Value Threshold Converged? Maximum Force 0.006706 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.178617 0.001800 NO RMS Displacement 0.030193 0.001200 NO Predicted change in Energy=-9.793448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895039 -0.244938 -0.580489 2 6 0 -0.461901 -0.047295 -0.056341 3 6 0 -1.841599 2.273857 -0.490236 4 6 0 -2.756182 1.053805 -0.578917 5 1 0 -1.737561 -0.525033 -1.615783 6 1 0 -2.409979 -1.060788 -0.093093 7 1 0 -3.303101 1.107057 -1.512981 8 1 0 -3.484196 1.051899 0.218610 9 6 0 0.204001 1.001237 -0.647431 10 1 0 1.260450 0.949558 -0.817030 11 6 0 -0.529482 2.170063 -0.899318 12 1 0 -0.031737 3.029888 -1.304007 13 1 0 -2.291231 3.244799 -0.600477 14 1 0 0.052688 -0.964861 0.175046 15 6 0 -1.101035 3.296914 2.131786 16 6 0 -1.631179 1.943963 1.850054 17 6 0 -0.623655 1.024058 1.983876 18 6 0 0.643323 1.813411 2.189071 19 8 0 0.263981 3.131880 2.413395 20 1 0 -2.616741 1.694845 2.192222 21 1 0 -0.726566 0.131536 2.569854 22 8 0 -1.619469 4.372084 2.117145 23 8 0 1.785211 1.468151 2.162343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538726 0.000000 3 C 2.520978 2.734882 0.000000 4 C 1.558301 2.597928 1.527368 0.000000 5 H 1.084013 2.070604 3.018521 2.146022 0.000000 6 H 1.080893 2.196252 3.405971 2.197131 1.748646 7 H 2.163347 3.395106 2.131530 1.083712 2.263891 8 H 2.201310 3.227707 2.166511 1.079842 2.983697 9 C 2.442008 1.375585 2.414281 2.961442 2.652710 10 H 3.382289 2.130459 3.388697 4.025033 3.435185 11 C 2.792602 2.373153 1.378322 2.511350 3.039131 12 H 3.836647 3.348249 2.123536 3.442856 3.955314 13 H 3.512211 3.805314 1.075662 2.239888 3.943226 14 H 2.209698 1.077158 3.810541 3.540229 2.570119 15 C 4.531180 4.047237 2.910340 3.888310 5.390428 16 C 3.281532 2.994438 2.372776 2.820977 4.256675 17 C 3.130932 2.310075 3.027642 3.334136 4.074066 18 C 4.283754 3.118593 3.683142 4.449201 5.061012 19 O 5.002761 4.090679 3.687919 4.732200 5.797712 20 H 3.459992 3.568532 2.851611 2.847734 4.494632 21 H 3.381083 2.645548 3.898332 3.858067 4.355772 22 O 5.354443 5.059142 3.354152 4.424007 6.158770 23 O 4.899188 3.502663 4.564985 5.320755 5.536871 6 7 8 9 10 6 H 0.000000 7 H 2.741039 0.000000 8 H 2.390512 1.741908 0.000000 9 C 3.375223 3.613882 3.788851 0.000000 10 H 4.247072 4.618999 4.857436 1.071223 0.000000 11 C 3.824220 3.033073 3.351177 1.402711 2.168008 12 H 4.884258 3.800365 4.260314 2.145249 2.496932 13 H 4.337005 2.535052 2.627332 3.355885 4.234320 14 H 2.479078 4.289942 4.071704 2.136564 2.471417 15 C 5.064878 4.788413 3.792069 3.833706 4.447720 16 C 3.662086 3.847823 2.625083 3.239452 4.057548 17 C 3.442577 4.406169 3.361493 2.758498 3.376459 18 C 4.774091 5.456958 4.636705 2.983014 3.188060 19 O 5.568753 5.678065 4.815832 3.729865 4.023820 20 H 3.585935 3.813806 2.249668 4.062181 4.964238 21 H 3.368501 4.925415 3.738976 3.460240 4.011032 22 O 5.918290 5.164575 4.255029 4.725520 5.349486 23 O 5.392786 6.287235 5.631875 3.257770 3.069361 11 12 13 14 15 11 C 0.000000 12 H 1.072764 0.000000 13 H 2.085216 2.376227 0.000000 14 H 3.364659 4.260604 4.880228 0.000000 15 C 3.283909 3.608237 2.980695 4.829352 0.000000 16 C 2.970506 3.699399 2.851832 3.755305 1.480170 17 C 3.104030 3.896652 3.793597 2.772202 2.327154 18 C 3.322773 3.759936 4.294421 3.481945 2.290600 19 O 3.539597 3.730541 3.952883 4.673130 1.403499 20 H 3.760334 4.548429 3.210527 4.274212 2.206274 21 H 4.028597 4.887744 4.710794 2.746712 3.217414 22 O 3.890504 4.003332 3.017864 5.920375 1.193724 23 O 3.901827 4.213776 5.235173 3.587553 3.416976 16 17 18 19 20 16 C 0.000000 17 C 1.370852 0.000000 18 C 2.303331 1.506790 0.000000 19 O 2.306542 2.327080 1.390174 0.000000 20 H 1.072600 2.113233 3.262221 3.226848 0.000000 21 H 2.149727 1.072641 2.202339 3.163500 2.481794 22 O 2.442795 3.495523 3.416461 2.274479 2.857936 23 O 3.463472 2.455953 1.193242 2.268295 4.407887 21 22 23 21 H 0.000000 22 O 4.357117 0.000000 23 O 2.874306 4.475122 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 -2.634223 0.235190 -0.671487 2 6 0 -1.594531 1.284539 -0.240690 3 6 0 -1.119118 -1.237871 0.703241 4 6 0 -2.223583 -1.233633 -0.351743 5 1 0 -3.489653 0.472552 -0.049408 6 1 0 -2.936636 0.344971 -1.703390 7 1 0 -3.083645 -1.752162 0.055507 8 1 0 -1.918656 -1.767607 -1.239408 9 6 0 -1.178511 1.148653 1.063417 10 1 0 -0.930257 2.010743 1.648814 11 6 0 -0.978234 -0.154159 1.543176 12 1 0 -0.596983 -0.299611 2.535303 13 1 0 -0.819738 -2.187676 1.109804 14 1 0 -1.750437 2.260451 -0.669128 15 6 0 1.658321 -1.122185 -0.158459 16 6 0 0.483520 -0.742586 -0.974945 17 6 0 0.442334 0.621414 -1.105498 18 6 0 1.521518 1.163860 -0.204647 19 8 0 2.289188 0.078577 0.202080 20 1 0 0.217649 -1.357218 -1.812807 21 1 0 0.325032 1.110604 -2.052858 22 8 0 2.060526 -2.184368 0.208931 23 8 0 1.740080 2.278992 0.159413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2437705 0.8049860 0.6165024 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 806.2170608511 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) = -605.575391870 A.U. after 15 cycles Convg = 0.4104D-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 -0.002583879 0.002541836 0.008748669 2 6 -0.000591170 -0.001879358 -0.007821697 3 6 0.002984791 -0.000789980 -0.010496119 4 6 0.006444233 -0.000271620 0.009942018 5 1 -0.002280799 -0.003834337 0.000536148 6 1 0.000672077 0.000791612 0.002537528 7 1 0.000799886 0.000937741 -0.000754967 8 1 -0.000545946 -0.000433266 -0.001474960 9 6 -0.005099331 0.000383596 0.002398890 10 1 0.001114228 0.005238150 0.004951858 11 6 0.000915935 -0.000841254 0.000046773 12 1 0.001924574 0.001957051 0.006499220 13 1 -0.004223476 -0.002076438 0.007326456 14 1 0.002290322 0.005443870 0.004519981 15 6 0.000663632 0.005072170 -0.010570009 16 6 -0.001790687 -0.004461444 0.013595893 17 6 -0.002393254 0.002180441 0.005972048 18 6 0.008203300 -0.004936627 -0.007175615 19 8 0.000338078 -0.000953023 -0.010689445 20 1 -0.003573079 0.007080856 -0.015128756 21 1 0.000607269 -0.007205801 -0.014010449 22 8 0.002173177 -0.005764096 0.005663811 23 8 -0.006049883 0.001819923 0.005382726 ------------------------------------------------------------------- Cartesian Forces: Max 0.015128756 RMS 0.005443561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006436667 RMS 0.001474376 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 --- -0.02668 0.00005 0.00102 0.00157 0.00261 Eigenvalues --- 0.00360 0.00509 0.00605 0.00854 0.00941 Eigenvalues --- 0.01059 0.01116 0.01159 0.01361 0.01480 Eigenvalues --- 0.01618 0.01919 0.02056 0.02136 0.02318 Eigenvalues --- 0.02363 0.02755 0.02943 0.03068 0.03479 Eigenvalues --- 0.03666 0.03844 0.03952 0.04706 0.05375 Eigenvalues --- 0.05802 0.06527 0.06945 0.07846 0.09465 Eigenvalues --- 0.11585 0.12880 0.13260 0.13922 0.16534 Eigenvalues --- 0.18977 0.20277 0.21224 0.22673 0.24798 Eigenvalues --- 0.25211 0.26090 0.26538 0.27000 0.27987 Eigenvalues --- 0.29193 0.29233 0.30041 0.30900 0.37425 Eigenvalues --- 0.39883 0.40201 0.40472 0.40573 0.40659 Eigenvalues --- 0.43318 0.63688 0.65684 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R9 R24 1 -0.35145 -0.27968 -0.25051 -0.22200 -0.21342 R7 R14 R15 D91 R22 1 -0.21117 -0.20870 -0.18140 -0.14458 -0.14218 RFO step: Lambda0=1.028264164D-05 Lambda=-1.88488524D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.03045386 RMS(Int)= 0.00056052 Iteration 2 RMS(Cart)= 0.00052358 RMS(Int)= 0.00025702 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00025702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90777 -0.00057 0.00000 -0.01467 -0.01502 2.89275 R2 2.94476 -0.00054 0.00000 -0.00208 -0.00211 2.94265 R3 2.04849 0.00015 0.00000 0.00189 0.00189 2.05038 R4 2.04259 0.00023 0.00000 0.00059 0.00059 2.04319 R5 2.59948 0.00092 0.00000 -0.00520 -0.00531 2.59417 R6 2.03553 -0.00043 0.00000 -0.00292 -0.00299 2.03255 R7 5.65867 -0.00108 0.00000 -0.03435 -0.03458 5.62408 R8 4.36541 -0.00254 0.00000 -0.06460 -0.06462 4.30079 R9 4.99936 -0.00492 0.00000 -0.11290 -0.11291 4.88645 R10 2.88631 0.00058 0.00000 -0.00490 -0.00472 2.88159 R11 2.60465 -0.00045 0.00000 -0.01003 -0.01027 2.59439 R12 2.03271 -0.00010 0.00000 -0.00111 -0.00097 2.03174 R13 4.48390 -0.00138 0.00000 -0.03511 -0.03513 4.44877 R14 5.72141 -0.00100 0.00000 -0.03343 -0.03363 5.68778 R15 5.38876 -0.00397 0.00000 -0.09655 -0.09651 5.29225 R16 2.04792 0.00029 0.00000 0.00143 0.00143 2.04935 R17 2.04060 -0.00073 0.00000 -0.00203 -0.00190 2.03870 R18 5.33087 -0.00405 0.00000 -0.06774 -0.06771 5.26317 R19 4.96069 -0.00256 0.00000 -0.04610 -0.04595 4.91474 R20 2.02432 0.00006 0.00000 0.00002 0.00002 2.02434 R21 2.65074 -0.00147 0.00000 -0.00373 -0.00378 2.64696 R22 5.21281 -0.00528 0.00000 -0.09045 -0.08995 5.12286 R23 2.02723 0.00001 0.00000 -0.00011 -0.00011 2.02712 R24 5.38918 -0.00228 0.00000 -0.06306 -0.06309 5.32609 R25 5.23870 -0.00369 0.00000 -0.09251 -0.09247 5.14623 R26 2.79712 -0.00134 0.00000 -0.00644 -0.00622 2.79090 R27 2.65223 -0.00107 0.00000 -0.00296 -0.00309 2.64914 R28 2.25581 -0.00620 0.00000 -0.00674 -0.00674 2.24908 R29 2.59054 0.00034 0.00000 -0.00276 -0.00244 2.58810 R30 2.02692 -0.00046 0.00000 -0.00655 -0.00657 2.02035 R31 2.84742 -0.00114 0.00000 -0.00769 -0.00774 2.83968 R32 2.02700 -0.00032 0.00000 -0.00357 -0.00352 2.02348 R33 2.62705 -0.00209 0.00000 -0.00780 -0.00809 2.61895 R34 2.25490 -0.00644 0.00000 -0.00692 -0.00692 2.24798 A1 1.99029 0.00022 0.00000 0.00068 0.00024 1.99053 A2 1.79591 0.00005 0.00000 0.00403 0.00411 1.80001 A3 1.96824 -0.00029 0.00000 -0.00275 -0.00255 1.96569 A4 1.87192 -0.00051 0.00000 -0.00119 -0.00097 1.87095 A5 1.94480 0.00076 0.00000 0.00475 0.00480 1.94960 A6 1.88056 -0.00037 0.00000 -0.00614 -0.00622 1.87434 A7 1.98494 0.00119 0.00000 0.02425 0.02382 2.00876 A8 1.99183 0.00074 0.00000 0.01237 0.01181 2.00364 A9 1.50935 -0.00121 0.00000 -0.01724 -0.01706 1.49229 A10 1.87046 -0.00143 0.00000 -0.02578 -0.02572 1.84474 A11 1.82725 -0.00167 0.00000 -0.03348 -0.03358 1.79367 A12 2.10639 0.00048 0.00000 0.00173 0.00083 2.10722 A13 1.52650 -0.00173 0.00000 -0.01979 -0.01951 1.50699 A14 2.00806 -0.00116 0.00000 -0.00377 -0.00346 2.00459 A15 2.23476 -0.00044 0.00000 -0.01378 -0.01383 2.22094 A16 1.46272 -0.00087 0.00000 -0.02428 -0.02407 1.43865 A17 0.77274 0.00047 0.00000 0.01147 0.01156 0.78430 A18 2.08593 0.00075 0.00000 0.01385 0.01327 2.09920 A19 2.05418 -0.00003 0.00000 -0.00267 -0.00331 2.05087 A20 1.52937 -0.00139 0.00000 -0.02097 -0.02091 1.50847 A21 1.29705 -0.00115 0.00000 -0.01268 -0.01235 1.28469 A22 2.02137 0.00101 0.00000 0.01691 0.01649 2.03786 A23 1.76995 -0.00149 0.00000 -0.02195 -0.02171 1.74825 A24 1.39844 -0.00138 0.00000 -0.01663 -0.01636 1.38208 A25 2.12078 -0.00092 0.00000 -0.00737 -0.00755 2.11323 A26 2.24530 -0.00022 0.00000 -0.00980 -0.00992 2.23538 A27 1.73763 -0.00135 0.00000 -0.03502 -0.03506 1.70257 A28 0.73300 0.00064 0.00000 0.01341 0.01338 0.74638 A29 1.91229 0.00061 0.00000 0.00903 0.00901 1.92130 A30 1.89544 0.00001 0.00000 -0.00183 -0.00191 1.89353 A31 1.95179 -0.00019 0.00000 0.00178 0.00185 1.95363 A32 1.61429 -0.00022 0.00000 -0.00845 -0.00841 1.60587 A33 1.88913 -0.00072 0.00000 -0.00428 -0.00405 1.88508 A34 1.94145 0.00063 0.00000 0.00032 0.00013 1.94158 A35 1.87173 -0.00041 0.00000 -0.00567 -0.00573 1.86600 A36 2.75953 0.00021 0.00000 0.01044 0.01050 2.77002 A37 2.10443 -0.00034 0.00000 -0.00019 -0.00006 2.10438 A38 2.04787 0.00084 0.00000 0.00853 0.00837 2.05624 A39 2.12641 -0.00060 0.00000 -0.01162 -0.01217 2.11423 A40 2.03457 -0.00171 0.00000 -0.03199 -0.03193 2.00263 A41 1.57830 0.00039 0.00000 0.00337 0.00337 1.58168 A42 2.10278 0.00027 0.00000 -0.00115 -0.00131 2.10147 A43 2.08668 -0.00026 0.00000 -0.00031 -0.00034 2.08634 A44 2.08632 -0.00011 0.00000 -0.00130 -0.00139 2.08493 A45 1.85360 -0.00073 0.00000 -0.00206 -0.00188 1.85172 A46 2.29881 0.00143 0.00000 0.00428 0.00419 2.30300 A47 2.13029 -0.00070 0.00000 -0.00227 -0.00236 2.12794 A48 1.04622 0.00057 0.00000 0.00921 0.00910 1.05532 A49 0.92443 0.00032 0.00000 0.00626 0.00612 0.93055 A50 1.21749 0.00052 0.00000 0.01357 0.01347 1.23096 A51 1.41683 0.00080 0.00000 0.01587 0.01579 1.43262 A52 2.20080 -0.00175 0.00000 -0.04039 -0.04049 2.16031 A53 1.99045 0.00040 0.00000 0.01050 0.01030 2.00075 A54 0.89140 0.00062 0.00000 0.00720 0.00725 0.89864 A55 1.66334 -0.00187 0.00000 -0.03656 -0.03662 1.62672 A56 0.81173 0.00059 0.00000 0.00873 0.00874 0.82047 A57 2.20825 -0.00101 0.00000 -0.02380 -0.02407 2.18418 A58 1.73697 -0.00036 0.00000 -0.01075 -0.01089 1.72608 A59 1.40499 -0.00131 0.00000 -0.02776 -0.02719 1.37780 A60 0.99751 0.00041 0.00000 0.00256 0.00245 0.99996 A61 2.32092 -0.00039 0.00000 -0.01178 -0.01206 2.30886 A62 1.92990 -0.00024 0.00000 -0.00658 -0.00658 1.92332 A63 1.01305 -0.00151 0.00000 -0.03318 -0.03253 0.98051 A64 1.39947 -0.00148 0.00000 -0.02956 -0.02907 1.37040 A65 2.16528 0.00036 0.00000 0.01019 0.00995 2.17523 A66 1.73898 -0.00215 0.00000 -0.05144 -0.05117 1.68781 A67 1.90875 -0.00023 0.00000 0.00007 -0.00051 1.90823 A68 2.07222 0.00084 0.00000 0.01832 0.01680 2.08902 A69 2.08097 0.00158 0.00000 0.03074 0.03030 2.11127 A70 1.04477 0.00064 0.00000 0.01118 0.01111 1.05588 A71 1.88005 -0.00176 0.00000 -0.04017 -0.04011 1.83994 A72 0.85611 0.00018 0.00000 0.00657 0.00649 0.86260 A73 1.43145 0.00091 0.00000 0.01978 0.01977 1.45122 A74 1.80625 -0.00094 0.00000 -0.01581 -0.01587 1.79038 A75 2.42083 -0.00060 0.00000 -0.01680 -0.01690 2.40393 A76 0.79324 0.00093 0.00000 0.01360 0.01356 0.80680 A77 1.70414 -0.00008 0.00000 0.00136 0.00122 1.70536 A78 1.45247 -0.00225 0.00000 -0.04364 -0.04360 1.40887 A79 2.14481 -0.00051 0.00000 -0.01907 -0.01898 2.12583 A80 2.21062 0.00085 0.00000 0.02434 0.02427 2.23489 A81 1.83336 -0.00189 0.00000 -0.04432 -0.04423 1.78913 A82 1.35193 -0.00145 0.00000 -0.03305 -0.03283 1.31910 A83 1.85433 0.00041 0.00000 0.00440 0.00437 1.85869 A84 2.14263 0.00048 0.00000 0.01597 0.01584 2.15848 A85 2.02882 0.00103 0.00000 0.02063 0.01936 2.04818 A86 1.86437 -0.00085 0.00000 -0.00031 -0.00053 1.86384 A87 2.27842 0.00157 0.00000 0.00184 0.00194 2.28036 A88 2.14024 -0.00073 0.00000 -0.00162 -0.00152 2.13872 A89 1.92254 0.00168 0.00000 0.00701 0.00655 1.92909 D1 -0.88230 0.00350 0.00000 0.05253 0.05275 -0.82954 D2 2.88990 0.00002 0.00000 -0.00033 -0.00075 2.88915 D3 0.61292 0.00095 0.00000 0.02084 0.02066 0.63358 D4 0.89423 0.00133 0.00000 0.03223 0.03195 0.92619 D5 1.32386 0.00156 0.00000 0.03874 0.03861 1.36248 D6 1.13885 0.00303 0.00000 0.05387 0.05420 1.19305 D7 -1.37214 -0.00045 0.00000 0.00101 0.00070 -1.37144 D8 2.63406 0.00047 0.00000 0.02218 0.02211 2.65617 D9 2.91538 0.00086 0.00000 0.03357 0.03340 2.94878 D10 -2.93818 0.00109 0.00000 0.04008 0.04006 -2.89812 D11 -3.12319 0.00249 0.00000 0.04771 0.04808 -3.07511 D12 0.64902 -0.00099 0.00000 -0.00516 -0.00543 0.64359 D13 -1.62797 -0.00006 0.00000 0.01602 0.01598 -1.61199 D14 -1.34666 0.00032 0.00000 0.02741 0.02728 -1.31938 D15 -0.91703 0.00055 0.00000 0.03392 0.03393 -0.88309 D16 0.32140 -0.00086 0.00000 -0.02373 -0.02386 0.29754 D17 2.38160 -0.00137 0.00000 -0.02480 -0.02473 2.35687 D18 -1.83955 -0.00198 0.00000 -0.03189 -0.03189 -1.87144 D19 -0.65613 -0.00141 0.00000 -0.02683 -0.02680 -0.68293 D20 -1.65483 -0.00072 0.00000 -0.02826 -0.02838 -1.68321 D21 0.40536 -0.00123 0.00000 -0.02933 -0.02924 0.37612 D22 2.46740 -0.00184 0.00000 -0.03641 -0.03641 2.43099 D23 -2.63236 -0.00127 0.00000 -0.03135 -0.03132 -2.66368 D24 2.57416 -0.00039 0.00000 -0.02274 -0.02292 2.55123 D25 -1.64883 -0.00090 0.00000 -0.02381 -0.02379 -1.67262 D26 0.41320 -0.00151 0.00000 -0.03090 -0.03095 0.38225 D27 1.59663 -0.00094 0.00000 -0.02584 -0.02587 1.57076 D28 -2.54883 -0.00377 0.00000 -0.06882 -0.06935 -2.61818 D29 0.69246 -0.00258 0.00000 -0.03178 -0.03218 0.66028 D30 -0.08336 0.00008 0.00000 -0.00711 -0.00732 -0.09068 D31 -3.12526 0.00128 0.00000 0.02993 0.02985 -3.09540 D32 2.25030 -0.00158 0.00000 -0.03912 -0.03912 2.21118 D33 -0.79160 -0.00038 0.00000 -0.00208 -0.00195 -0.79355 D34 1.62684 -0.00155 0.00000 -0.03994 -0.04003 1.58681 D35 -1.41506 -0.00035 0.00000 -0.00290 -0.00286 -1.41792 D36 -1.04784 -0.00112 0.00000 -0.01880 -0.01904 -1.06689 D37 -0.37208 -0.00062 0.00000 -0.01429 -0.01439 -0.38647 D38 -0.07184 -0.00067 0.00000 -0.01707 -0.01716 -0.08899 D39 -1.08663 -0.00086 0.00000 -0.01507 -0.01519 -1.10182 D40 -2.32464 -0.00032 0.00000 -0.00638 -0.00659 -2.33123 D41 0.60068 -0.00293 0.00000 -0.06591 -0.06576 0.53493 D42 0.94134 0.00032 0.00000 0.00860 0.00850 0.94984 D43 1.61710 0.00082 0.00000 0.01311 0.01315 1.63026 D44 1.91735 0.00077 0.00000 0.01033 0.01039 1.92774 D45 0.90256 0.00057 0.00000 0.01233 0.01235 0.91491 D46 -0.33546 0.00112 0.00000 0.02102 0.02096 -0.31450 D47 2.58987 -0.00149 0.00000 -0.03851 -0.03821 2.55166 D48 -3.10997 -0.00091 0.00000 -0.01555 -0.01561 -3.12557 D49 -2.43420 -0.00041 0.00000 -0.01104 -0.01096 -2.44516 D50 -2.13396 -0.00046 0.00000 -0.01382 -0.01372 -2.14768 D51 3.13444 -0.00065 0.00000 -0.01183 -0.01175 3.12268 D52 1.89642 -0.00011 0.00000 -0.00313 -0.00315 1.89326 D53 -1.46144 -0.00272 0.00000 -0.06266 -0.06232 -1.52376 D54 -3.05996 0.00029 0.00000 0.01888 0.01867 -3.04129 D55 -2.38420 0.00080 0.00000 0.02339 0.02332 -2.36088 D56 -2.08396 0.00075 0.00000 0.02061 0.02056 -2.06340 D57 -3.09875 0.00055 0.00000 0.02261 0.02252 -3.07622 D58 1.94642 0.00110 0.00000 0.03130 0.03113 1.97755 D59 -1.41144 -0.00151 0.00000 -0.02823 -0.02804 -1.43948 D60 -0.99228 -0.00075 0.00000 -0.01691 -0.01689 -1.00917 D61 -2.66092 -0.00077 0.00000 -0.02329 -0.02278 -2.68370 D62 0.40352 -0.00201 0.00000 -0.01840 -0.01867 0.38485 D63 -1.66060 -0.00195 0.00000 -0.01882 -0.01909 -1.67969 D64 2.57052 -0.00138 0.00000 -0.00949 -0.00974 2.56078 D65 3.01419 0.00177 0.00000 0.04295 0.04275 3.05694 D66 0.95007 0.00183 0.00000 0.04253 0.04233 0.99240 D67 -1.10199 0.00240 0.00000 0.05186 0.05167 -1.05032 D68 -0.94473 0.00054 0.00000 0.01564 0.01569 -0.92905 D69 -3.00886 0.00060 0.00000 0.01522 0.01527 -2.99359 D70 1.22227 0.00117 0.00000 0.02455 0.02461 1.24688 D71 -1.65077 -0.00037 0.00000 -0.00342 -0.00344 -1.65421 D72 2.56829 -0.00031 0.00000 -0.00384 -0.00386 2.56443 D73 0.51623 0.00026 0.00000 0.00549 0.00549 0.52171 D74 -0.66111 0.00301 0.00000 0.04118 0.04137 -0.61974 D75 2.61164 0.00388 0.00000 0.06563 0.06589 2.67753 D76 3.00179 -0.00040 0.00000 -0.01332 -0.01380 2.98799 D77 -0.00864 0.00047 0.00000 0.01113 0.01071 0.00207 D78 1.02338 0.00077 0.00000 0.01458 0.01439 1.03777 D79 -1.98706 0.00164 0.00000 0.03904 0.03891 -1.94815 D80 0.76230 0.00035 0.00000 0.00294 0.00277 0.76506 D81 -2.24814 0.00122 0.00000 0.02739 0.02728 -2.22086 D82 0.89236 0.00145 0.00000 0.02899 0.02900 0.92136 D83 -2.11807 0.00232 0.00000 0.05344 0.05351 -2.06456 D84 -0.92344 -0.00051 0.00000 -0.00978 -0.00976 -0.93320 D85 -2.44772 -0.00046 0.00000 -0.01762 -0.01751 -2.46523 D86 1.32878 -0.00157 0.00000 -0.03727 -0.03730 1.29148 D87 1.08871 0.00034 0.00000 0.00894 0.00893 1.09765 D88 1.69105 0.00107 0.00000 0.01535 0.01540 1.70645 D89 1.07509 0.00055 0.00000 0.01225 0.01241 1.08749 D90 2.88402 -0.00112 0.00000 -0.02791 -0.02772 2.85630 D91 0.01853 0.00129 0.00000 0.02799 0.02774 0.04627 D92 -1.01460 -0.00096 0.00000 -0.01252 -0.01266 -1.02726 D93 -0.41226 -0.00022 0.00000 -0.00612 -0.00619 -0.41846 D94 -1.02822 -0.00074 0.00000 -0.00921 -0.00918 -1.03741 D95 0.78070 -0.00241 0.00000 -0.04938 -0.04931 0.73140 D96 -2.08478 0.00000 0.00000 0.00653 0.00615 -2.07863 D97 -3.02632 -0.00112 0.00000 -0.01925 -0.01923 -3.04555 D98 -2.42398 -0.00038 0.00000 -0.01285 -0.01276 -2.43675 D99 -3.03994 -0.00090 0.00000 -0.01594 -0.01576 -3.05570 D100 -1.23101 -0.00257 0.00000 -0.05611 -0.05588 -1.28689 D101 2.18668 -0.00016 0.00000 -0.00020 -0.00042 2.18626 D102 2.29301 0.00043 0.00000 0.01911 0.01896 2.31197 D103 2.89534 0.00117 0.00000 0.02552 0.02542 2.92077 D104 2.27938 0.00065 0.00000 0.02242 0.02243 2.30182 D105 -2.19487 -0.00103 0.00000 -0.01774 -0.01769 -2.21256 D106 1.22282 0.00138 0.00000 0.03816 0.03777 1.26059 D107 0.36682 0.00057 0.00000 0.01185 0.01178 0.37860 D108 2.40545 0.00087 0.00000 0.02157 0.02151 2.42696 D109 2.30548 -0.00110 0.00000 -0.02708 -0.02675 2.27873 D110 0.16121 0.00027 0.00000 -0.00040 -0.00014 0.16107 D111 -1.90338 -0.00125 0.00000 -0.03000 -0.03003 -1.93340 D112 -2.50806 0.00061 0.00000 0.01381 0.01370 -2.49436 D113 -0.46943 0.00090 0.00000 0.02353 0.02344 -0.44599 D114 -0.56940 -0.00106 0.00000 -0.02511 -0.02482 -0.59423 D115 -2.71367 0.00031 0.00000 0.00156 0.00179 -2.71189 D116 1.50493 -0.00121 0.00000 -0.02804 -0.02810 1.47683 D117 0.06658 -0.00020 0.00000 -0.00809 -0.00815 0.05842 D118 3.07704 -0.00108 0.00000 -0.03246 -0.03257 3.04447 D119 -2.97398 0.00100 0.00000 0.02873 0.02849 -2.94549 D120 0.03648 0.00012 0.00000 0.00436 0.00407 0.04055 D121 -0.84317 -0.00109 0.00000 -0.01315 -0.01302 -0.85619 D122 2.16729 -0.00196 0.00000 -0.03752 -0.03743 2.12986 D123 2.60458 -0.00084 0.00000 -0.02005 -0.01995 2.58463 D124 -1.46909 -0.00076 0.00000 -0.01164 -0.01142 -1.48051 D125 2.44914 -0.00149 0.00000 -0.03834 -0.03801 2.41113 D126 0.60672 -0.00167 0.00000 -0.03804 -0.03792 0.56880 D127 -1.43465 -0.00132 0.00000 -0.03019 -0.03018 -1.46483 D128 0.39835 0.00028 0.00000 0.00365 0.00362 0.40197 D129 2.60786 0.00035 0.00000 0.01206 0.01215 2.62001 D130 0.24291 -0.00037 0.00000 -0.01464 -0.01444 0.22847 D131 -1.59951 -0.00055 0.00000 -0.01434 -0.01436 -1.61386 D132 2.64230 -0.00020 0.00000 -0.00649 -0.00661 2.63569 D133 -0.87958 0.00090 0.00000 0.02322 0.02380 -0.85578 D134 -1.86221 0.00103 0.00000 0.02596 0.02585 -1.83636 D135 -2.05240 0.00184 0.00000 0.04635 0.04616 -2.00623 D136 -2.54463 0.00215 0.00000 0.05184 0.05174 -2.49289 D137 -2.12595 0.00033 0.00000 0.00963 0.00925 -2.11670 D138 0.01727 0.00025 0.00000 0.01137 0.01118 0.02845 D139 2.48739 0.00368 0.00000 0.08657 0.08698 2.57437 D140 2.22845 0.00069 0.00000 0.02157 0.02215 2.25061 D141 1.24582 0.00082 0.00000 0.02431 0.02420 1.27003 D142 1.05563 0.00162 0.00000 0.04470 0.04452 1.10015 D143 0.56340 0.00193 0.00000 0.05019 0.05009 0.61349 D144 0.98208 0.00011 0.00000 0.00797 0.00761 0.98969 D145 3.12531 0.00003 0.00000 0.00972 0.00953 3.13484 D146 -0.68776 0.00347 0.00000 0.08492 0.08534 -0.60242 D147 0.11003 -0.00090 0.00000 -0.03587 -0.03577 0.07426 D148 -3.00201 -0.00076 0.00000 -0.03457 -0.03448 -3.03649 D149 0.73322 0.00125 0.00000 0.02437 0.02425 0.75746 D150 0.06112 0.00061 0.00000 0.02092 0.02113 0.08225 D151 2.21894 -0.00108 0.00000 -0.02047 -0.02063 2.19831 D152 -1.66746 0.00167 0.00000 0.03693 0.03702 -1.63044 D153 1.08827 0.00134 0.00000 0.02679 0.02664 1.11490 D154 0.41617 0.00070 0.00000 0.02334 0.02352 0.43968 D155 2.57398 -0.00099 0.00000 -0.01805 -0.01823 2.55575 D156 -1.31242 0.00176 0.00000 0.03935 0.03941 -1.27300 D157 -0.02074 0.00095 0.00000 0.02658 0.02672 0.00598 D158 -0.69284 0.00031 0.00000 0.02314 0.02360 -0.66924 D159 1.46498 -0.00139 0.00000 -0.01826 -0.01815 1.44683 D160 -2.42142 0.00136 0.00000 0.03914 0.03949 -2.38192 D161 -1.61100 0.00284 0.00000 0.06010 0.06023 -1.55077 D162 -2.28310 0.00220 0.00000 0.05665 0.05711 -2.22599 D163 -0.12528 0.00051 0.00000 0.01526 0.01536 -0.10992 D164 2.27151 0.00326 0.00000 0.07266 0.07300 2.34451 D165 2.20594 -0.00028 0.00000 -0.00997 -0.01054 2.19540 D166 1.53384 -0.00092 0.00000 -0.01342 -0.01365 1.52018 D167 -2.59153 -0.00261 0.00000 -0.05481 -0.05541 -2.64694 D168 -0.19474 0.00014 0.00000 0.00259 0.00224 -0.19250 D169 2.16888 -0.00123 0.00000 -0.03836 -0.03834 2.13054 D170 -0.95380 -0.00081 0.00000 -0.03249 -0.03242 -0.98622 D171 1.08219 -0.00150 0.00000 -0.04230 -0.04235 1.03984 D172 -2.04049 -0.00108 0.00000 -0.03644 -0.03642 -2.07692 D173 1.86739 -0.00195 0.00000 -0.04857 -0.04876 1.81863 D174 -1.25529 -0.00152 0.00000 -0.04271 -0.04283 -1.29812 D175 2.56946 -0.00118 0.00000 -0.03498 -0.03458 2.53489 D176 -0.55322 -0.00076 0.00000 -0.02912 -0.02866 -0.58187 D177 0.19159 -0.00119 0.00000 -0.03736 -0.03728 0.15431 D178 -2.93109 -0.00077 0.00000 -0.03150 -0.03136 -2.96245 D179 -2.26136 -0.00349 0.00000 -0.08870 -0.08945 -2.35081 D180 0.89914 -0.00306 0.00000 -0.08284 -0.08352 0.81562 D181 -0.18537 0.00124 0.00000 0.04539 0.04531 -0.14006 D182 2.93916 0.00089 0.00000 0.04015 0.04002 2.97919 Item Value Threshold Converged? Maximum Force 0.006437 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.205585 0.001800 NO RMS Displacement 0.030467 0.001200 NO Predicted change in Energy=-1.080902D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.887090 -0.243406 -0.549046 2 6 0 -0.453733 -0.034149 -0.054090 3 6 0 -1.848507 2.281459 -0.483654 4 6 0 -2.748922 1.053451 -0.564133 5 1 0 -1.749413 -0.549111 -1.580958 6 1 0 -2.390148 -1.051861 -0.036851 7 1 0 -3.290386 1.095695 -1.502807 8 1 0 -3.485886 1.056764 0.223750 9 6 0 0.205153 1.032783 -0.612689 10 1 0 1.269313 1.013116 -0.734027 11 6 0 -0.530462 2.199083 -0.858886 12 1 0 -0.024775 3.077399 -1.210371 13 1 0 -2.315925 3.246176 -0.566068 14 1 0 0.074387 -0.937742 0.193852 15 6 0 -1.089470 3.282358 2.072527 16 6 0 -1.642828 1.933717 1.835605 17 6 0 -0.643985 1.005207 1.961642 18 6 0 0.634624 1.775060 2.136517 19 8 0 0.281584 3.104647 2.304605 20 1 0 -2.642982 1.710599 2.140454 21 1 0 -0.747862 0.092464 2.511802 22 8 0 -1.590589 4.361781 2.058197 23 8 0 1.766904 1.410602 2.121930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530778 0.000000 3 C 2.526007 2.737145 0.000000 4 C 1.557184 2.590543 1.524870 0.000000 5 H 1.085013 2.067679 3.037437 2.145031 0.000000 6 H 1.081207 2.187632 3.406469 2.199792 1.745727 7 H 2.161503 3.379634 2.126905 1.084470 2.255237 8 H 2.200865 3.234384 2.163633 1.078836 2.975088 9 C 2.451569 1.372774 2.406940 2.954547 2.694487 10 H 3.402344 2.127902 3.375231 4.022027 3.502934 11 C 2.811084 2.375060 1.372890 2.514144 3.091893 12 H 3.864365 3.347047 2.118404 3.454702 4.032777 13 H 3.515874 3.806627 1.075151 2.235069 3.969274 14 H 2.209387 1.075577 3.810485 3.537014 2.574341 15 C 4.465407 3.990724 2.848158 3.830639 5.335133 16 C 3.238223 2.976137 2.354186 2.785149 4.224772 17 C 3.067229 2.275880 3.009845 3.288256 4.023417 18 C 4.200654 3.042452 3.645227 4.388920 4.990493 19 O 4.904684 3.994518 3.604069 4.649843 5.707232 20 H 3.409240 3.557102 2.800538 2.785293 4.444509 21 H 3.283205 2.585797 3.869868 3.793299 4.262090 22 O 5.300319 5.007834 3.294734 4.377602 6.114372 23 O 4.818871 3.428352 4.540777 5.266420 5.469583 6 7 8 9 10 6 H 0.000000 7 H 2.751627 0.000000 8 H 2.390577 1.738027 0.000000 9 C 3.378301 3.607639 3.784703 0.000000 10 H 4.259323 4.624791 4.850892 1.071235 0.000000 11 C 3.834424 3.041263 3.348361 1.400713 2.159003 12 H 4.901319 3.831042 4.256637 2.142556 2.482505 13 H 4.331131 2.540004 2.605023 3.355162 4.227138 14 H 2.477938 4.281964 4.080992 2.133209 2.468735 15 C 4.992665 4.733767 3.756868 3.734572 4.311619 16 C 3.602535 3.815982 2.600766 3.197008 3.991375 17 C 3.357765 4.360508 3.331565 2.710899 3.305662 18 C 4.675923 5.395546 4.599264 2.879853 3.037007 19 O 5.467827 5.593858 4.766300 3.578975 3.818821 20 H 3.526438 3.751078 2.193568 4.018844 4.904607 21 H 3.240712 4.856747 3.696192 3.399248 3.930903 22 O 5.859697 5.122244 4.228532 4.630394 5.214318 23 O 5.291988 6.230094 5.596436 3.171743 2.926103 11 12 13 14 15 11 C 0.000000 12 H 1.072707 0.000000 13 H 2.090460 2.385996 0.000000 14 H 3.363595 4.254766 4.878139 0.000000 15 C 3.174769 3.457312 2.909929 4.763741 0.000000 16 C 2.927124 3.633741 2.818446 3.726856 1.476879 17 C 3.064899 3.839149 3.769170 2.723268 2.322966 18 C 3.241861 3.651377 4.263084 3.383357 2.290970 19 O 3.389268 3.528406 3.873996 4.564988 1.401867 20 H 3.700999 4.466674 3.128933 4.264629 2.210982 21 H 3.980784 4.825688 4.677393 2.666517 3.238068 22 O 3.782923 3.845120 2.942355 5.859426 1.190160 23 O 3.845108 4.134315 5.221509 3.478048 3.415375 16 17 18 19 20 16 C 0.000000 17 C 1.369564 0.000000 18 C 2.302717 1.502696 0.000000 19 O 2.300957 2.319904 1.385891 0.000000 20 H 1.069122 2.127332 3.278242 3.243980 0.000000 21 H 2.156019 1.070778 2.209804 3.189975 2.519472 22 O 2.438805 3.488836 3.413039 2.268509 2.853606 23 O 3.461489 2.449985 1.189580 2.260384 4.420117 21 22 23 21 H 0.000000 22 O 4.375273 0.000000 23 O 2.865927 4.470602 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 -2.603442 0.269525 -0.639139 2 6 0 -1.560258 1.295117 -0.188353 3 6 0 -1.093527 -1.252682 0.696432 4 6 0 -2.212382 -1.207495 -0.338628 5 1 0 -3.463957 0.505500 -0.021818 6 1 0 -2.899262 0.402907 -1.670502 7 1 0 -3.075828 -1.713811 0.078722 8 1 0 -1.937835 -1.741980 -1.234639 9 6 0 -1.087711 1.122046 1.088854 10 1 0 -0.764025 1.962665 1.668623 11 6 0 -0.887155 -0.188952 1.539473 12 1 0 -0.435017 -0.353900 2.498151 13 1 0 -0.784790 -2.219211 1.052035 14 1 0 -1.691204 2.281351 -0.597085 15 6 0 1.613971 -1.123571 -0.178089 16 6 0 0.451399 -0.740686 -1.004524 17 6 0 0.405415 0.623381 -1.118154 18 6 0 1.479203 1.163116 -0.216067 19 8 0 2.222100 0.076197 0.216836 20 1 0 0.145447 -1.370618 -1.812362 21 1 0 0.235299 1.136727 -2.042331 22 8 0 2.023928 -2.183273 0.176097 23 8 0 1.708733 2.276023 0.135864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2458233 0.8357553 0.6348627 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 812.7649737367 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) = -605.586002315 A.U. after 14 cycles Convg = 0.9479D-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 -0.001875764 0.001065572 0.004972212 2 6 -0.000259667 -0.000130343 -0.004621792 3 6 0.000409092 -0.001555417 -0.006359037 4 6 0.004681776 -0.000005041 0.005331795 5 1 -0.002110027 -0.003411996 0.000735355 6 1 0.000432017 0.001251194 0.002673511 7 1 0.000835698 0.000576331 -0.000657437 8 1 -0.000765285 -0.000380047 -0.000904087 9 6 -0.002303176 -0.000322458 -0.000259821 10 1 0.000452056 0.003570365 0.003831646 11 6 0.000930444 0.000968898 -0.001920583 12 1 0.001355335 0.001257598 0.005085025 13 1 -0.003148885 -0.001828464 0.005869480 14 1 0.002263043 0.004061097 0.003414331 15 6 0.002976340 -0.000886663 -0.008621652 16 6 0.000074926 -0.002962001 0.012432927 17 6 -0.003563813 0.001003456 0.006404671 18 6 0.001155544 -0.002713860 -0.005164794 19 8 0.000805860 0.000722523 -0.008797389 20 1 -0.003009990 0.005810754 -0.011874905 21 1 0.000498772 -0.005995123 -0.011592253 22 8 -0.001560649 0.001167419 0.005005365 23 8 0.001726352 -0.001263796 0.005017430 ------------------------------------------------------------------- Cartesian Forces: Max 0.012432927 RMS 0.004083572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003776735 RMS 0.001026042 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 --- -0.02655 0.00002 0.00021 0.00143 0.00261 Eigenvalues --- 0.00362 0.00501 0.00603 0.00850 0.00979 Eigenvalues --- 0.01102 0.01128 0.01158 0.01353 0.01498 Eigenvalues --- 0.01613 0.01912 0.02068 0.02132 0.02316 Eigenvalues --- 0.02352 0.02765 0.02934 0.03060 0.03480 Eigenvalues --- 0.03657 0.03833 0.03915 0.04698 0.05354 Eigenvalues --- 0.05762 0.06519 0.06901 0.07836 0.09413 Eigenvalues --- 0.11530 0.12822 0.13218 0.13837 0.16493 Eigenvalues --- 0.18895 0.20239 0.21194 0.22644 0.24759 Eigenvalues --- 0.25154 0.25996 0.26527 0.26911 0.27920 Eigenvalues --- 0.29128 0.29199 0.29988 0.30835 0.37326 Eigenvalues --- 0.39882 0.40201 0.40472 0.40571 0.40658 Eigenvalues --- 0.43197 0.63684 0.65870 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R9 R24 1 -0.34854 -0.27830 -0.24526 -0.21574 -0.20951 R7 R14 R15 D91 R22 1 -0.20844 -0.20477 -0.17728 -0.14293 -0.13982 RFO step: Lambda0=4.709118911D-05 Lambda=-1.38130722D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.03084478 RMS(Int)= 0.00069002 Iteration 2 RMS(Cart)= 0.00060801 RMS(Int)= 0.00030938 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00030938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89275 0.00034 0.00000 -0.00415 -0.00440 2.88835 R2 2.94265 -0.00020 0.00000 0.00030 0.00042 2.94307 R3 2.05038 -0.00001 0.00000 0.00115 0.00115 2.05153 R4 2.04319 0.00013 0.00000 0.00058 0.00058 2.04377 R5 2.59417 0.00104 0.00000 0.00106 0.00139 2.59556 R6 2.03255 -0.00002 0.00000 0.00059 0.00076 2.03330 R7 5.62408 -0.00052 0.00000 -0.03561 -0.03638 5.58770 R8 4.30079 -0.00179 0.00000 -0.07638 -0.07648 4.22431 R9 4.88645 -0.00378 0.00000 -0.12493 -0.12496 4.76148 R10 2.88159 0.00025 0.00000 -0.00380 -0.00327 2.87832 R11 2.59439 0.00080 0.00000 0.00235 0.00221 2.59659 R12 2.03174 -0.00011 0.00000 -0.00091 -0.00071 2.03103 R13 4.44877 -0.00074 0.00000 -0.02679 -0.02670 4.42207 R14 5.68778 -0.00034 0.00000 -0.02185 -0.02208 5.66570 R15 5.29225 -0.00286 0.00000 -0.10408 -0.10424 5.18801 R16 2.04935 0.00017 0.00000 0.00115 0.00115 2.05050 R17 2.03870 -0.00023 0.00000 0.00055 0.00090 2.03961 R18 5.26317 -0.00233 0.00000 -0.04414 -0.04441 5.21876 R19 4.91474 -0.00159 0.00000 -0.02003 -0.02008 4.89465 R20 2.02434 -0.00005 0.00000 -0.00034 -0.00034 2.02400 R21 2.64696 -0.00015 0.00000 -0.00340 -0.00331 2.64365 R22 5.12286 -0.00269 0.00000 -0.05198 -0.05172 5.07114 R23 2.02712 0.00000 0.00000 -0.00029 -0.00029 2.02684 R24 5.32609 -0.00174 0.00000 -0.06549 -0.06529 5.26080 R25 5.14623 -0.00271 0.00000 -0.10910 -0.10897 5.03726 R26 2.79090 -0.00002 0.00000 -0.00411 -0.00386 2.78704 R27 2.64914 0.00029 0.00000 0.00027 0.00042 2.64957 R28 2.24908 0.00166 0.00000 0.00696 0.00696 2.25604 R29 2.58810 0.00029 0.00000 0.00081 0.00121 2.58931 R30 2.02035 0.00010 0.00000 -0.00226 -0.00205 2.01830 R31 2.83968 0.00003 0.00000 -0.00490 -0.00517 2.83451 R32 2.02348 -0.00021 0.00000 -0.00126 -0.00102 2.02246 R33 2.61895 0.00010 0.00000 0.00039 0.00025 2.61920 R34 2.24798 0.00197 0.00000 0.00735 0.00735 2.25533 A1 1.99053 -0.00002 0.00000 -0.00254 -0.00309 1.98745 A2 1.80001 0.00025 0.00000 0.00706 0.00720 1.80721 A3 1.96569 -0.00018 0.00000 -0.00371 -0.00349 1.96219 A4 1.87095 -0.00024 0.00000 0.00248 0.00282 1.87377 A5 1.94960 0.00043 0.00000 0.00231 0.00230 1.95190 A6 1.87434 -0.00028 0.00000 -0.00514 -0.00524 1.86910 A7 2.00876 0.00078 0.00000 0.01910 0.01906 2.02782 A8 2.00364 0.00056 0.00000 0.00844 0.00784 2.01148 A9 1.49229 -0.00082 0.00000 -0.01508 -0.01499 1.47730 A10 1.84474 -0.00106 0.00000 -0.02997 -0.03020 1.81454 A11 1.79367 -0.00128 0.00000 -0.04548 -0.04594 1.74773 A12 2.10722 0.00011 0.00000 0.00058 0.00008 2.10730 A13 1.50699 -0.00089 0.00000 -0.00947 -0.00924 1.49774 A14 2.00459 -0.00041 0.00000 0.02135 0.02159 2.02618 A15 2.22094 -0.00048 0.00000 -0.01614 -0.01634 2.20460 A16 1.43865 -0.00077 0.00000 -0.02726 -0.02686 1.41179 A17 0.78430 0.00035 0.00000 0.01367 0.01391 0.79821 A18 2.09920 0.00048 0.00000 0.00831 0.00801 2.10720 A19 2.05087 0.00006 0.00000 0.00014 -0.00053 2.05034 A20 1.50847 -0.00094 0.00000 -0.02217 -0.02223 1.48624 A21 1.28469 -0.00065 0.00000 -0.00383 -0.00345 1.28124 A22 2.03786 0.00050 0.00000 0.01384 0.01355 2.05141 A23 1.74825 -0.00090 0.00000 -0.01650 -0.01637 1.73188 A24 1.38208 -0.00070 0.00000 -0.00709 -0.00688 1.37520 A25 2.11323 -0.00038 0.00000 0.00072 0.00026 2.11349 A26 2.23538 -0.00036 0.00000 -0.01432 -0.01452 2.22086 A27 1.70257 -0.00120 0.00000 -0.04436 -0.04440 1.65817 A28 0.74638 0.00051 0.00000 0.01418 0.01420 0.76057 A29 1.92130 0.00066 0.00000 0.01127 0.01122 1.93252 A30 1.89353 -0.00002 0.00000 0.00197 0.00206 1.89560 A31 1.95363 -0.00026 0.00000 -0.00397 -0.00399 1.94964 A32 1.60587 -0.00014 0.00000 -0.01363 -0.01378 1.59210 A33 1.88508 -0.00044 0.00000 -0.00200 -0.00178 1.88330 A34 1.94158 0.00018 0.00000 -0.00295 -0.00307 1.93852 A35 1.86600 -0.00015 0.00000 -0.00468 -0.00485 1.86115 A36 2.77002 0.00018 0.00000 0.01154 0.01162 2.78164 A37 2.10438 -0.00024 0.00000 -0.00732 -0.00746 2.09691 A38 2.05624 0.00048 0.00000 0.00760 0.00736 2.06359 A39 2.11423 -0.00038 0.00000 -0.00498 -0.00525 2.10898 A40 2.00263 -0.00117 0.00000 -0.02143 -0.02139 1.98125 A41 1.58168 0.00026 0.00000 0.00473 0.00473 1.58641 A42 2.10147 -0.00019 0.00000 -0.00400 -0.00410 2.09737 A43 2.08634 0.00006 0.00000 0.00034 0.00026 2.08659 A44 2.08493 0.00001 0.00000 0.00031 0.00021 2.08513 A45 1.85172 -0.00039 0.00000 -0.00075 -0.00081 1.85091 A46 2.30300 0.00044 0.00000 0.00006 0.00008 2.30309 A47 2.12794 -0.00005 0.00000 0.00088 0.00089 2.12883 A48 1.05532 0.00047 0.00000 0.00901 0.00908 1.06439 A49 0.93055 0.00026 0.00000 0.00577 0.00571 0.93626 A50 1.23096 0.00041 0.00000 0.01212 0.01211 1.24307 A51 1.43262 0.00066 0.00000 0.01637 0.01644 1.44906 A52 2.16031 -0.00122 0.00000 -0.04315 -0.04315 2.11717 A53 2.00075 0.00029 0.00000 0.01620 0.01583 2.01658 A54 0.89864 0.00033 0.00000 0.00304 0.00319 0.90183 A55 1.62672 -0.00128 0.00000 -0.02396 -0.02379 1.60292 A56 0.82047 0.00037 0.00000 0.00824 0.00829 0.82876 A57 2.18418 -0.00077 0.00000 -0.01232 -0.01252 2.17166 A58 1.72608 -0.00033 0.00000 -0.01824 -0.01831 1.70777 A59 1.37780 -0.00103 0.00000 -0.02971 -0.02890 1.34890 A60 0.99996 0.00021 0.00000 0.00029 0.00023 1.00018 A61 2.30886 -0.00034 0.00000 0.00183 0.00167 2.31053 A62 1.92332 -0.00026 0.00000 -0.01786 -0.01768 1.90564 A63 0.98051 -0.00118 0.00000 -0.03378 -0.03272 0.94779 A64 1.37040 -0.00100 0.00000 -0.01499 -0.01404 1.35636 A65 2.17523 0.00035 0.00000 0.01355 0.01305 2.18828 A66 1.68781 -0.00183 0.00000 -0.06397 -0.06377 1.62403 A67 1.90823 -0.00003 0.00000 -0.00058 -0.00140 1.90683 A68 2.08902 0.00041 0.00000 0.01271 0.01138 2.10041 A69 2.11127 0.00115 0.00000 0.03096 0.03058 2.14185 A70 1.05588 0.00053 0.00000 0.01041 0.01042 1.06630 A71 1.83994 -0.00130 0.00000 -0.03644 -0.03622 1.80372 A72 0.86260 0.00027 0.00000 0.00441 0.00439 0.86699 A73 1.45122 0.00080 0.00000 0.02167 0.02185 1.47307 A74 1.79038 -0.00028 0.00000 0.00460 0.00461 1.79499 A75 2.40393 -0.00063 0.00000 -0.02798 -0.02802 2.37592 A76 0.80680 0.00067 0.00000 0.01389 0.01400 0.82081 A77 1.70536 0.00002 0.00000 -0.00367 -0.00391 1.70144 A78 1.40887 -0.00152 0.00000 -0.02967 -0.02925 1.37962 A79 2.12583 -0.00055 0.00000 -0.01914 -0.01920 2.10663 A80 2.23489 0.00081 0.00000 0.03270 0.03241 2.26730 A81 1.78913 -0.00157 0.00000 -0.04900 -0.04895 1.74019 A82 1.31910 -0.00122 0.00000 -0.03344 -0.03307 1.28603 A83 1.85869 0.00050 0.00000 0.00687 0.00696 1.86565 A84 2.15848 0.00043 0.00000 0.01754 0.01747 2.17594 A85 2.04818 0.00040 0.00000 0.00930 0.00806 2.05624 A86 1.86384 -0.00062 0.00000 -0.00179 -0.00261 1.86122 A87 2.28036 0.00047 0.00000 -0.00094 -0.00053 2.27984 A88 2.13872 0.00014 0.00000 0.00272 0.00313 2.14185 A89 1.92909 0.00076 0.00000 0.00648 0.00581 1.93491 D1 -0.82954 0.00221 0.00000 0.04904 0.04913 -0.78041 D2 2.88915 -0.00010 0.00000 0.00477 0.00426 2.89341 D3 0.63358 0.00072 0.00000 0.02880 0.02865 0.66223 D4 0.92619 0.00103 0.00000 0.04746 0.04692 0.97311 D5 1.36248 0.00123 0.00000 0.05417 0.05378 1.41626 D6 1.19305 0.00206 0.00000 0.05510 0.05542 1.24846 D7 -1.37144 -0.00025 0.00000 0.01083 0.01054 -1.36090 D8 2.65617 0.00057 0.00000 0.03486 0.03494 2.69111 D9 2.94878 0.00088 0.00000 0.05352 0.05321 3.00199 D10 -2.89812 0.00108 0.00000 0.06022 0.06007 -2.83805 D11 -3.07511 0.00179 0.00000 0.05140 0.05177 -3.02334 D12 0.64359 -0.00052 0.00000 0.00713 0.00689 0.65048 D13 -1.61199 0.00030 0.00000 0.03116 0.03129 -1.58070 D14 -1.31938 0.00061 0.00000 0.04982 0.04956 -1.26982 D15 -0.88309 0.00081 0.00000 0.05653 0.05642 -0.82667 D16 0.29754 -0.00077 0.00000 -0.03634 -0.03646 0.26109 D17 2.35687 -0.00094 0.00000 -0.03113 -0.03087 2.32600 D18 -1.87144 -0.00130 0.00000 -0.03798 -0.03788 -1.90932 D19 -0.68293 -0.00103 0.00000 -0.03221 -0.03207 -0.71500 D20 -1.68321 -0.00091 0.00000 -0.04512 -0.04533 -1.72854 D21 0.37612 -0.00108 0.00000 -0.03991 -0.03975 0.33637 D22 2.43099 -0.00144 0.00000 -0.04676 -0.04675 2.38424 D23 -2.66368 -0.00117 0.00000 -0.04100 -0.04095 -2.70463 D24 2.55123 -0.00065 0.00000 -0.04169 -0.04198 2.50925 D25 -1.67262 -0.00083 0.00000 -0.03648 -0.03640 -1.70902 D26 0.38225 -0.00118 0.00000 -0.04333 -0.04341 0.33885 D27 1.57076 -0.00091 0.00000 -0.03757 -0.03760 1.53316 D28 -2.61818 -0.00269 0.00000 -0.05585 -0.05611 -2.67429 D29 0.66028 -0.00155 0.00000 -0.01721 -0.01743 0.64285 D30 -0.09068 -0.00005 0.00000 -0.00541 -0.00535 -0.09602 D31 -3.09540 0.00110 0.00000 0.03323 0.03334 -3.06206 D32 2.21118 -0.00126 0.00000 -0.03228 -0.03231 2.17887 D33 -0.79355 -0.00011 0.00000 0.00636 0.00638 -0.78717 D34 1.58681 -0.00124 0.00000 -0.02612 -0.02582 1.56099 D35 -1.41792 -0.00010 0.00000 0.01252 0.01287 -1.40505 D36 -1.06689 -0.00067 0.00000 -0.01954 -0.01982 -1.08671 D37 -0.38647 -0.00048 0.00000 -0.01812 -0.01821 -0.40469 D38 -0.08899 -0.00050 0.00000 -0.02184 -0.02188 -0.11087 D39 -1.10182 -0.00053 0.00000 -0.01744 -0.01750 -1.11932 D40 -2.33123 -0.00023 0.00000 -0.02755 -0.02755 -2.35878 D41 0.53493 -0.00229 0.00000 -0.08255 -0.08250 0.45243 D42 0.94984 0.00031 0.00000 0.00248 0.00243 0.95227 D43 1.63026 0.00051 0.00000 0.00390 0.00404 1.63429 D44 1.92774 0.00048 0.00000 0.00018 0.00037 1.92811 D45 0.91491 0.00045 0.00000 0.00459 0.00474 0.91965 D46 -0.31450 0.00075 0.00000 -0.00553 -0.00530 -0.31981 D47 2.55166 -0.00131 0.00000 -0.06053 -0.06025 2.49141 D48 -3.12557 -0.00058 0.00000 -0.01304 -0.01306 -3.13863 D49 -2.44516 -0.00038 0.00000 -0.01162 -0.01145 -2.45661 D50 -2.14768 -0.00041 0.00000 -0.01534 -0.01512 -2.16279 D51 3.12268 -0.00043 0.00000 -0.01093 -0.01074 3.11194 D52 1.89326 -0.00013 0.00000 -0.02105 -0.02078 1.87248 D53 -1.52376 -0.00219 0.00000 -0.07605 -0.07574 -1.59949 D54 -3.04129 0.00051 0.00000 0.03903 0.03871 -3.00258 D55 -2.36088 0.00071 0.00000 0.04045 0.04032 -2.32056 D56 -2.06340 0.00068 0.00000 0.03673 0.03665 -2.02674 D57 -3.07622 0.00066 0.00000 0.04114 0.04103 -3.03520 D58 1.97755 0.00095 0.00000 0.03102 0.03098 2.00853 D59 -1.43948 -0.00110 0.00000 -0.02398 -0.02397 -1.46344 D60 -1.00917 -0.00047 0.00000 -0.02257 -0.02230 -1.03147 D61 -2.68370 -0.00096 0.00000 -0.04991 -0.04896 -2.73266 D62 0.38485 -0.00100 0.00000 0.00064 0.00063 0.38548 D63 -1.67969 -0.00108 0.00000 -0.00694 -0.00721 -1.68690 D64 2.56078 -0.00073 0.00000 0.00160 0.00143 2.56221 D65 3.05694 0.00153 0.00000 0.05574 0.05592 3.11286 D66 0.99240 0.00145 0.00000 0.04816 0.04809 1.04048 D67 -1.05032 0.00180 0.00000 0.05670 0.05673 -0.99359 D68 -0.92905 0.00052 0.00000 0.02455 0.02473 -0.90432 D69 -2.99359 0.00044 0.00000 0.01697 0.01689 -2.97669 D70 1.24688 0.00079 0.00000 0.02551 0.02554 1.27241 D71 -1.65421 -0.00022 0.00000 0.00202 0.00236 -1.65185 D72 2.56443 -0.00030 0.00000 -0.00555 -0.00548 2.55896 D73 0.52171 0.00005 0.00000 0.00299 0.00317 0.52488 D74 -0.61974 0.00182 0.00000 0.03110 0.03118 -0.58856 D75 2.67753 0.00267 0.00000 0.05578 0.05599 2.73352 D76 2.98799 -0.00057 0.00000 -0.02006 -0.02051 2.96748 D77 0.00207 0.00027 0.00000 0.00462 0.00430 0.00638 D78 1.03777 0.00050 0.00000 0.01354 0.01316 1.05093 D79 -1.94815 0.00134 0.00000 0.03822 0.03797 -1.91017 D80 0.76506 0.00011 0.00000 -0.00244 -0.00256 0.76250 D81 -2.22086 0.00095 0.00000 0.02224 0.02225 -2.19861 D82 0.92136 0.00105 0.00000 0.03140 0.03153 0.95289 D83 -2.06456 0.00190 0.00000 0.05608 0.05634 -2.00822 D84 -0.93320 -0.00045 0.00000 -0.00753 -0.00757 -0.94077 D85 -2.46523 -0.00048 0.00000 -0.01572 -0.01559 -2.48082 D86 1.29148 -0.00124 0.00000 -0.04674 -0.04685 1.24464 D87 1.09765 0.00022 0.00000 0.01164 0.01165 1.10930 D88 1.70645 0.00068 0.00000 0.01362 0.01374 1.72019 D89 1.08749 0.00035 0.00000 0.01463 0.01487 1.10237 D90 2.85630 -0.00107 0.00000 -0.03166 -0.03117 2.82513 D91 0.04627 0.00083 0.00000 0.01976 0.01967 0.06594 D92 -1.02726 -0.00066 0.00000 -0.00415 -0.00426 -1.03152 D93 -0.41846 -0.00020 0.00000 -0.00218 -0.00217 -0.42063 D94 -1.03741 -0.00053 0.00000 -0.00116 -0.00104 -1.03845 D95 0.73140 -0.00195 0.00000 -0.04746 -0.04708 0.68432 D96 -2.07863 -0.00004 0.00000 0.00396 0.00376 -2.07487 D97 -3.04555 -0.00070 0.00000 -0.01403 -0.01395 -3.05950 D98 -2.43675 -0.00024 0.00000 -0.01205 -0.01186 -2.44860 D99 -3.05570 -0.00057 0.00000 -0.01104 -0.01072 -3.06642 D100 -1.28689 -0.00199 0.00000 -0.05733 -0.05677 -1.34366 D101 2.18626 -0.00008 0.00000 -0.00591 -0.00593 2.18034 D102 2.31197 0.00047 0.00000 0.03568 0.03541 2.34737 D103 2.92077 0.00093 0.00000 0.03766 0.03750 2.95827 D104 2.30182 0.00060 0.00000 0.03868 0.03863 2.34045 D105 -2.21256 -0.00082 0.00000 -0.00762 -0.00741 -2.21998 D106 1.26059 0.00109 0.00000 0.04380 0.04343 1.30402 D107 0.37860 0.00051 0.00000 0.01644 0.01640 0.39500 D108 2.42696 0.00089 0.00000 0.02841 0.02846 2.45542 D109 2.27873 -0.00058 0.00000 -0.03180 -0.03157 2.24715 D110 0.16107 0.00024 0.00000 -0.00671 -0.00602 0.15505 D111 -1.93340 -0.00092 0.00000 -0.03878 -0.03888 -1.97228 D112 -2.49436 0.00041 0.00000 0.02149 0.02136 -2.47300 D113 -0.44599 0.00079 0.00000 0.03345 0.03342 -0.41257 D114 -0.59423 -0.00068 0.00000 -0.02676 -0.02661 -0.62084 D115 -2.71189 0.00013 0.00000 -0.00166 -0.00106 -2.71295 D116 1.47683 -0.00102 0.00000 -0.03373 -0.03392 1.44291 D117 0.05842 -0.00027 0.00000 -0.01726 -0.01723 0.04120 D118 3.04447 -0.00111 0.00000 -0.04191 -0.04201 3.00245 D119 -2.94549 0.00087 0.00000 0.02180 0.02191 -2.92358 D120 0.04055 0.00003 0.00000 -0.00286 -0.00287 0.03768 D121 -0.85619 -0.00051 0.00000 -0.00284 -0.00266 -0.85885 D122 2.12986 -0.00135 0.00000 -0.02750 -0.02745 2.10241 D123 2.58463 -0.00039 0.00000 -0.00779 -0.00794 2.57669 D124 -1.48051 -0.00028 0.00000 0.00826 0.00823 -1.47228 D125 2.41113 -0.00102 0.00000 -0.03764 -0.03728 2.37385 D126 0.56880 -0.00138 0.00000 -0.04229 -0.04237 0.52643 D127 -1.46483 -0.00086 0.00000 -0.03273 -0.03270 -1.49753 D128 0.40197 0.00029 0.00000 0.00246 0.00243 0.40440 D129 2.62001 0.00040 0.00000 0.01850 0.01861 2.63862 D130 0.22847 -0.00033 0.00000 -0.02739 -0.02691 0.20156 D131 -1.61386 -0.00070 0.00000 -0.03204 -0.03200 -1.64586 D132 2.63569 -0.00018 0.00000 -0.02248 -0.02233 2.61337 D133 -0.85578 0.00072 0.00000 0.02960 0.03000 -0.82578 D134 -1.83636 0.00064 0.00000 0.02020 0.02027 -1.81609 D135 -2.00623 0.00129 0.00000 0.04767 0.04788 -1.95835 D136 -2.49289 0.00151 0.00000 0.05089 0.05137 -2.44152 D137 -2.11670 0.00014 0.00000 0.00175 0.00173 -2.11497 D138 0.02845 0.00022 0.00000 0.01183 0.01165 0.04010 D139 2.57437 0.00292 0.00000 0.08732 0.08747 2.66184 D140 2.25061 0.00075 0.00000 0.03580 0.03608 2.28668 D141 1.27003 0.00067 0.00000 0.02640 0.02635 1.29637 D142 1.10015 0.00132 0.00000 0.05387 0.05396 1.15411 D143 0.61349 0.00154 0.00000 0.05709 0.05745 0.67094 D144 0.98969 0.00016 0.00000 0.00796 0.00780 0.99749 D145 3.13484 0.00025 0.00000 0.01803 0.01772 -3.13062 D146 -0.60242 0.00295 0.00000 0.09352 0.09355 -0.50888 D147 0.07426 -0.00099 0.00000 -0.04909 -0.04895 0.02531 D148 -3.03649 -0.00103 0.00000 -0.05451 -0.05426 -3.09074 D149 0.75746 0.00096 0.00000 0.03131 0.03088 0.78835 D150 0.08225 0.00057 0.00000 0.03960 0.04017 0.12242 D151 2.19831 -0.00058 0.00000 -0.00013 -0.00024 2.19807 D152 -1.63044 0.00138 0.00000 0.04831 0.04846 -1.58198 D153 1.11490 0.00105 0.00000 0.03350 0.03309 1.14799 D154 0.43968 0.00066 0.00000 0.04180 0.04237 0.48206 D155 2.55575 -0.00049 0.00000 0.00207 0.00196 2.55771 D156 -1.27300 0.00147 0.00000 0.05050 0.05067 -1.22233 D157 0.00598 0.00092 0.00000 0.04275 0.04286 0.04884 D158 -0.66924 0.00053 0.00000 0.05104 0.05215 -0.61709 D159 1.44683 -0.00062 0.00000 0.01131 0.01174 1.45856 D160 -2.38192 0.00134 0.00000 0.05975 0.06044 -2.32148 D161 -1.55077 0.00209 0.00000 0.05745 0.05724 -1.49353 D162 -2.22599 0.00170 0.00000 0.06574 0.06653 -2.15946 D163 -0.10992 0.00055 0.00000 0.02601 0.02612 -0.08381 D164 2.34451 0.00251 0.00000 0.07445 0.07482 2.41934 D165 2.19540 -0.00034 0.00000 -0.01167 -0.01268 2.18272 D166 1.52018 -0.00073 0.00000 -0.00338 -0.00339 1.51679 D167 -2.64694 -0.00188 0.00000 -0.04311 -0.04381 -2.69074 D168 -0.19250 0.00008 0.00000 0.00533 0.00490 -0.18760 D169 2.13054 -0.00105 0.00000 -0.04991 -0.05012 2.08042 D170 -0.98622 -0.00077 0.00000 -0.04940 -0.04964 -1.03586 D171 1.03984 -0.00140 0.00000 -0.05772 -0.05735 0.98249 D172 -2.07692 -0.00112 0.00000 -0.05721 -0.05687 -2.13379 D173 1.81863 -0.00170 0.00000 -0.06922 -0.06941 1.74922 D174 -1.29812 -0.00142 0.00000 -0.06871 -0.06893 -1.36706 D175 2.53489 -0.00095 0.00000 -0.04428 -0.04417 2.49072 D176 -0.58187 -0.00066 0.00000 -0.04377 -0.04369 -0.62556 D177 0.15431 -0.00122 0.00000 -0.05606 -0.05586 0.09844 D178 -2.96245 -0.00094 0.00000 -0.05555 -0.05539 -3.01784 D179 -2.35081 -0.00304 0.00000 -0.10477 -0.10501 -2.45582 D180 0.81562 -0.00276 0.00000 -0.10426 -0.10453 0.71109 D181 -0.14006 0.00137 0.00000 0.06524 0.06501 -0.07505 D182 2.97919 0.00112 0.00000 0.06472 0.06452 3.04371 Item Value Threshold Converged? Maximum Force 0.003777 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.181922 0.001800 NO RMS Displacement 0.030812 0.001200 NO Predicted change in Energy=-8.806477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875576 -0.244374 -0.514199 2 6 0 -0.438063 -0.008830 -0.051355 3 6 0 -1.864817 2.290055 -0.483021 4 6 0 -2.743385 1.048103 -0.558054 5 1 0 -1.759949 -0.591713 -1.536238 6 1 0 -2.362092 -1.037029 0.037774 7 1 0 -3.278131 1.074282 -1.501855 8 1 0 -3.490628 1.053810 0.220735 9 6 0 0.205271 1.074096 -0.599011 10 1 0 1.272977 1.079258 -0.683511 11 6 0 -0.538592 2.234524 -0.838099 12 1 0 -0.034654 3.130815 -1.143196 13 1 0 -2.352801 3.246391 -0.532383 14 1 0 0.108944 -0.895755 0.216741 15 6 0 -1.066845 3.270955 2.021739 16 6 0 -1.652111 1.932371 1.819736 17 6 0 -0.667747 0.986473 1.937030 18 6 0 0.627363 1.723876 2.106757 19 8 0 0.307986 3.068770 2.208336 20 1 0 -2.669390 1.742763 2.084122 21 1 0 -0.779830 0.050786 2.444315 22 8 0 -1.550470 4.362447 2.017649 23 8 0 1.751542 1.324016 2.133288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528447 0.000000 3 C 2.534644 2.739861 0.000000 4 C 1.557406 2.586187 1.523141 0.000000 5 H 1.085623 2.071717 3.069992 2.147787 0.000000 6 H 1.081515 2.183352 3.404116 2.201857 1.743099 7 H 2.163672 3.367948 2.124520 1.085080 2.254240 8 H 2.198591 3.243670 2.160287 1.079313 2.964785 9 C 2.464849 1.373512 2.403597 2.949056 2.741424 10 H 3.419657 2.123962 3.369269 4.018442 3.566221 11 C 2.835025 2.379435 1.374058 2.519351 3.157012 12 H 3.895707 3.348467 2.119482 3.466599 4.121692 13 H 3.523282 3.807109 1.074776 2.232865 4.011264 14 H 2.212892 1.075978 3.812452 3.537609 2.580337 15 C 4.409372 3.930658 2.805841 3.795680 5.297149 16 C 3.199283 2.956884 2.340058 2.761647 4.200618 17 C 2.997059 2.235411 2.998158 3.246154 3.968270 18 C 4.124091 2.965612 3.638471 4.349693 4.932811 19 O 4.812179 3.890298 3.545542 4.587687 5.630038 20 H 3.366025 3.550656 2.745376 2.732969 4.402711 21 H 3.168689 2.519669 3.841981 3.723494 4.149487 22 O 5.266759 4.962489 3.262970 4.363733 6.100631 23 O 4.756577 3.368014 4.566876 5.246315 5.428260 6 7 8 9 10 6 H 0.000000 7 H 2.768974 0.000000 8 H 2.382997 1.735768 0.000000 9 C 3.384332 3.598503 3.785772 0.000000 10 H 4.267628 4.624100 4.848736 1.071056 0.000000 11 C 3.846474 3.048247 3.351079 1.398960 2.154140 12 H 4.917579 3.857216 4.256527 2.140980 2.475903 13 H 4.321210 2.552287 2.582490 3.356642 4.226769 14 H 2.481533 4.278656 4.093622 2.134255 2.462946 15 C 4.916554 4.704346 3.746207 3.648671 4.194839 16 C 3.535082 3.796476 2.590139 3.168098 3.943372 17 C 3.251545 4.318304 3.304370 2.683532 3.262246 18 C 4.565099 5.356952 4.578637 2.814526 2.935634 19 O 5.357074 5.532064 4.737097 3.445355 3.640349 20 H 3.465431 3.698197 2.149720 3.988733 4.862333 21 H 3.078691 4.781350 3.646750 3.358485 3.880086 22 O 5.808010 5.117006 4.235587 4.554426 5.103670 23 O 5.185335 6.210817 5.586700 3.149424 2.867627 11 12 13 14 15 11 C 0.000000 12 H 1.072556 0.000000 13 H 2.099689 2.400054 0.000000 14 H 3.366101 4.252449 4.876347 0.000000 15 C 3.087379 3.331947 2.859690 4.690625 0.000000 16 C 2.897465 3.582095 2.783897 3.697189 1.474838 17 C 3.045595 3.806153 3.747618 2.665601 2.320627 18 C 3.208175 3.602768 4.261982 3.271603 2.295870 19 O 3.270080 3.369572 3.823987 4.441118 1.402090 20 H 3.649863 4.391367 3.034341 4.262396 2.215268 21 H 3.949829 4.786659 4.641860 2.578361 3.260434 22 O 3.702330 3.715583 2.896891 5.800484 1.193845 23 O 3.860425 4.146127 5.258038 3.361349 3.427290 16 17 18 19 20 16 C 0.000000 17 C 1.370202 0.000000 18 C 2.306914 1.499960 0.000000 19 O 2.298780 2.315517 1.386023 0.000000 20 H 1.068039 2.144804 3.296884 3.261670 0.000000 21 H 2.165949 1.070239 2.212096 3.216715 2.561827 22 O 2.440239 3.490401 3.422419 2.272404 2.849411 23 O 3.471781 2.450594 1.193470 2.265757 4.440991 21 22 23 21 H 0.000000 22 O 4.400721 0.000000 23 O 2.850561 4.488733 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 -2.566561 0.336014 -0.619880 2 6 0 -1.505138 1.315684 -0.120102 3 6 0 -1.096063 -1.275567 0.670415 4 6 0 -2.223140 -1.158418 -0.347391 5 1 0 -3.440019 0.581540 -0.023756 6 1 0 -2.830142 0.505934 -1.654930 7 1 0 -3.099598 -1.644960 0.067937 8 1 0 -1.979971 -1.684552 -1.257868 9 6 0 -1.007731 1.080381 1.138371 10 1 0 -0.619392 1.889317 1.723160 11 6 0 -0.826117 -0.247105 1.540720 12 1 0 -0.321394 -0.454232 2.464155 13 1 0 -0.789662 -2.264384 0.959385 14 1 0 -1.592477 2.319254 -0.498183 15 6 0 1.569359 -1.132180 -0.194286 16 6 0 0.419620 -0.736698 -1.029055 17 6 0 0.374267 0.629901 -1.117397 18 6 0 1.454650 1.160650 -0.222435 19 8 0 2.159626 0.061949 0.243318 20 1 0 0.074616 -1.377497 -1.810756 21 1 0 0.153691 1.175230 -2.011474 22 8 0 1.986641 -2.201255 0.134683 23 8 0 1.714416 2.279104 0.103070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2399919 0.8597161 0.6479973 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 816.8148772964 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) = -605.594558167 A.U. after 14 cycles Convg = 0.6617D-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 0.000293152 0.000619543 0.002096144 2 6 -0.001798681 0.000939270 -0.001965565 3 6 0.002561673 -0.002821616 -0.002336331 4 6 0.002601360 0.000181081 0.002513182 5 1 -0.001745632 -0.002750187 0.000886457 6 1 0.000411443 0.001644221 0.002748322 7 1 0.001100439 0.000144523 -0.000652618 8 1 -0.000595101 -0.000160335 -0.001205626 9 6 -0.001379713 -0.000810184 -0.001187952 10 1 0.000312051 0.002843906 0.002198681 11 6 -0.002109293 0.000971806 -0.001878996 12 1 0.000853878 0.000665801 0.003578726 13 1 -0.002240176 -0.001741224 0.004095517 14 1 0.001797705 0.003928045 0.001658381 15 6 0.000469552 0.003180242 -0.005880998 16 6 0.000906911 -0.000929186 0.009183906 17 6 -0.002770520 -0.001300630 0.006363189 18 6 0.004388919 -0.003120619 -0.003466117 19 8 0.001317973 0.000315384 -0.007143711 20 1 -0.000964025 0.004705584 -0.008801674 21 1 -0.000204398 -0.003776293 -0.008997298 22 8 0.001573115 -0.004306196 0.003939304 23 8 -0.004780630 0.001577066 0.004255076 ------------------------------------------------------------------- Cartesian Forces: Max 0.009183906 RMS 0.003202934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004936866 RMS 0.000823625 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 --- -0.02640 -0.00009 0.00118 0.00128 0.00260 Eigenvalues --- 0.00403 0.00494 0.00605 0.00848 0.00968 Eigenvalues --- 0.01094 0.01112 0.01151 0.01342 0.01481 Eigenvalues --- 0.01608 0.01905 0.02055 0.02130 0.02306 Eigenvalues --- 0.02341 0.02748 0.02918 0.03048 0.03477 Eigenvalues --- 0.03641 0.03820 0.03866 0.04685 0.05344 Eigenvalues --- 0.05719 0.06511 0.06849 0.07827 0.09363 Eigenvalues --- 0.11473 0.12741 0.13166 0.13739 0.16453 Eigenvalues --- 0.18786 0.20176 0.21146 0.22604 0.24668 Eigenvalues --- 0.25096 0.25866 0.26514 0.26788 0.27829 Eigenvalues --- 0.29036 0.29141 0.29934 0.30747 0.37230 Eigenvalues --- 0.39881 0.40200 0.40471 0.40570 0.40657 Eigenvalues --- 0.43019 0.63675 0.66030 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R9 R24 1 -0.34814 -0.27911 -0.24300 -0.21213 -0.20856 R7 R14 R15 R22 D91 1 -0.20781 -0.20320 -0.17708 -0.14042 -0.13913 RFO step: Lambda0=1.409160616D-05 Lambda=-9.71987404D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.03296097 RMS(Int)= 0.00090392 Iteration 2 RMS(Cart)= 0.00080417 RMS(Int)= 0.00040739 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00040739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88835 -0.00079 0.00000 -0.01086 -0.01093 2.87742 R2 2.94307 -0.00047 0.00000 0.00228 0.00254 2.94561 R3 2.05153 -0.00014 0.00000 0.00017 0.00017 2.05170 R4 2.04377 0.00001 0.00000 0.00049 0.00049 2.04426 R5 2.59556 0.00042 0.00000 0.00260 0.00343 2.59899 R6 2.03330 -0.00038 0.00000 -0.00022 0.00033 2.03363 R7 5.58770 -0.00102 0.00000 -0.03629 -0.03755 5.55015 R8 4.22431 -0.00113 0.00000 -0.05534 -0.05566 4.16865 R9 4.76148 -0.00257 0.00000 -0.10572 -0.10553 4.65596 R10 2.87832 -0.00028 0.00000 -0.00519 -0.00455 2.87377 R11 2.59659 -0.00135 0.00000 -0.00946 -0.00967 2.58692 R12 2.03103 -0.00010 0.00000 -0.00036 -0.00012 2.03091 R13 4.42207 -0.00048 0.00000 -0.03861 -0.03838 4.38369 R14 5.66570 -0.00067 0.00000 -0.01994 -0.02032 5.64537 R15 5.18801 -0.00237 0.00000 -0.13263 -0.13268 5.05533 R16 2.05050 0.00003 0.00000 0.00042 0.00042 2.05093 R17 2.03961 -0.00027 0.00000 -0.00003 0.00051 2.04012 R18 5.21876 -0.00126 0.00000 -0.03322 -0.03368 5.18508 R19 4.89465 -0.00083 0.00000 0.00048 0.00030 4.89495 R20 2.02400 0.00015 0.00000 0.00037 0.00037 2.02438 R21 2.64365 -0.00010 0.00000 -0.00301 -0.00290 2.64075 R22 5.07114 -0.00122 0.00000 -0.00686 -0.00680 5.06434 R23 2.02684 -0.00006 0.00000 -0.00045 -0.00045 2.02639 R24 5.26080 -0.00132 0.00000 -0.08335 -0.08304 5.17777 R25 5.03726 -0.00211 0.00000 -0.09629 -0.09633 4.94093 R26 2.78704 -0.00024 0.00000 -0.00213 -0.00196 2.78508 R27 2.64957 -0.00028 0.00000 -0.00075 -0.00036 2.64921 R28 2.25604 -0.00459 0.00000 -0.00963 -0.00963 2.24641 R29 2.58931 -0.00053 0.00000 0.00029 0.00069 2.59000 R30 2.01830 -0.00045 0.00000 -0.00519 -0.00493 2.01338 R31 2.83451 -0.00069 0.00000 -0.00918 -0.00954 2.82498 R32 2.02246 -0.00065 0.00000 -0.00281 -0.00225 2.02021 R33 2.61920 -0.00085 0.00000 -0.00304 -0.00297 2.61623 R34 2.25533 -0.00494 0.00000 -0.00957 -0.00957 2.24577 A1 1.98745 -0.00001 0.00000 -0.00520 -0.00595 1.98149 A2 1.80721 0.00030 0.00000 0.01188 0.01213 1.81934 A3 1.96219 -0.00026 0.00000 -0.00598 -0.00577 1.95642 A4 1.87377 -0.00016 0.00000 0.00523 0.00573 1.87949 A5 1.95190 0.00023 0.00000 -0.00127 -0.00136 1.95055 A6 1.86910 -0.00009 0.00000 -0.00283 -0.00294 1.86615 A7 2.02782 0.00037 0.00000 0.01992 0.02006 2.04788 A8 2.01148 0.00027 0.00000 0.00677 0.00613 2.01761 A9 1.47730 -0.00028 0.00000 -0.01397 -0.01400 1.46330 A10 1.81454 -0.00059 0.00000 -0.03374 -0.03424 1.78029 A11 1.74773 -0.00083 0.00000 -0.05738 -0.05802 1.68971 A12 2.10730 0.00007 0.00000 -0.00358 -0.00390 2.10340 A13 1.49774 -0.00045 0.00000 -0.00385 -0.00357 1.49417 A14 2.02618 -0.00003 0.00000 0.03433 0.03437 2.06055 A15 2.20460 -0.00044 0.00000 -0.01714 -0.01752 2.18709 A16 1.41179 -0.00046 0.00000 -0.02394 -0.02315 1.38864 A17 0.79821 0.00010 0.00000 0.01233 0.01262 0.81084 A18 2.10720 0.00036 0.00000 0.00759 0.00753 2.11473 A19 2.05034 -0.00006 0.00000 -0.00397 -0.00443 2.04592 A20 1.48624 -0.00050 0.00000 -0.01625 -0.01644 1.46980 A21 1.28124 -0.00016 0.00000 0.00507 0.00540 1.28663 A22 2.05141 0.00017 0.00000 0.01006 0.01000 2.06140 A23 1.73188 -0.00036 0.00000 -0.00630 -0.00620 1.72568 A24 1.37520 -0.00007 0.00000 0.00615 0.00634 1.38154 A25 2.11349 -0.00008 0.00000 0.01232 0.01170 2.12519 A26 2.22086 -0.00040 0.00000 -0.01903 -0.01938 2.20147 A27 1.65817 -0.00088 0.00000 -0.05052 -0.05058 1.60759 A28 0.76057 0.00016 0.00000 0.01428 0.01425 0.77482 A29 1.93252 0.00027 0.00000 0.00893 0.00860 1.94112 A30 1.89560 -0.00003 0.00000 0.00175 0.00200 1.89759 A31 1.94964 -0.00008 0.00000 -0.00278 -0.00282 1.94682 A32 1.59210 -0.00025 0.00000 -0.01789 -0.01818 1.57391 A33 1.88330 -0.00011 0.00000 0.00420 0.00460 1.88790 A34 1.93852 0.00000 0.00000 -0.00711 -0.00710 1.93142 A35 1.86115 -0.00006 0.00000 -0.00509 -0.00543 1.85572 A36 2.78164 0.00028 0.00000 0.01483 0.01490 2.79654 A37 2.09691 0.00003 0.00000 -0.00106 -0.00100 2.09591 A38 2.06359 0.00000 0.00000 0.00320 0.00276 2.06636 A39 2.10898 -0.00016 0.00000 -0.00819 -0.00849 2.10049 A40 1.98125 -0.00059 0.00000 -0.01097 -0.01083 1.97042 A41 1.58641 0.00000 0.00000 0.00111 0.00108 1.58749 A42 2.09737 0.00005 0.00000 -0.00581 -0.00584 2.09153 A43 2.08659 -0.00001 0.00000 0.00274 0.00259 2.08918 A44 2.08513 -0.00014 0.00000 -0.00097 -0.00111 2.08403 A45 1.85091 0.00006 0.00000 -0.00179 -0.00222 1.84870 A46 2.30309 0.00044 0.00000 0.00218 0.00239 2.30547 A47 2.12883 -0.00050 0.00000 -0.00021 -0.00001 2.12882 A48 1.06439 0.00009 0.00000 0.00571 0.00583 1.07023 A49 0.93626 -0.00001 0.00000 0.00334 0.00332 0.93958 A50 1.24307 0.00009 0.00000 0.01025 0.01023 1.25330 A51 1.44906 0.00023 0.00000 0.01492 0.01506 1.46413 A52 2.11717 -0.00092 0.00000 -0.04264 -0.04268 2.07448 A53 2.01658 0.00012 0.00000 0.01378 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0.00000 -0.04280 -0.04303 -2.01531 D112 -2.47300 0.00037 0.00000 0.03826 0.03824 -2.43476 D113 -0.41257 0.00065 0.00000 0.05141 0.05152 -0.36106 D114 -0.62084 -0.00061 0.00000 -0.01247 -0.01241 -0.63325 D115 -2.71295 0.00002 0.00000 0.00634 0.00709 -2.70586 D116 1.44291 -0.00067 0.00000 -0.02458 -0.02478 1.41813 D117 0.04120 -0.00027 0.00000 -0.02035 -0.02023 0.02096 D118 3.00245 -0.00087 0.00000 -0.04569 -0.04567 2.95679 D119 -2.92358 0.00054 0.00000 0.01846 0.01851 -2.90507 D120 0.03768 -0.00006 0.00000 -0.00688 -0.00693 0.03075 D121 -0.85885 -0.00023 0.00000 0.00314 0.00334 -0.85551 D122 2.10241 -0.00083 0.00000 -0.02220 -0.02209 2.08032 D123 2.57669 -0.00043 0.00000 -0.01152 -0.01182 2.56487 D124 -1.47228 -0.00031 0.00000 0.00906 0.00898 -1.46330 D125 2.37385 -0.00099 0.00000 -0.04313 -0.04264 2.33121 D126 0.52643 -0.00093 0.00000 -0.04880 -0.04880 0.47763 D127 -1.49753 -0.00097 0.00000 -0.05338 -0.05306 -1.55059 D128 0.40440 -0.00006 0.00000 0.00067 0.00058 0.40498 D129 2.63862 0.00006 0.00000 0.02125 0.02137 2.65999 D130 0.20156 -0.00062 0.00000 -0.03094 -0.03024 0.17131 D131 -1.64586 -0.00056 0.00000 -0.03661 -0.03640 -1.68227 D132 2.61337 -0.00061 0.00000 -0.04118 -0.04066 2.57270 D133 -0.82578 0.00046 0.00000 0.02594 0.02630 -0.79948 D134 -1.81609 0.00048 0.00000 0.01595 0.01610 -1.79999 D135 -1.95835 0.00106 0.00000 0.04474 0.04511 -1.91324 D136 -2.44152 0.00127 0.00000 0.04800 0.04859 -2.39293 D137 -2.11497 0.00009 0.00000 -0.00438 -0.00429 -2.11926 D138 0.04010 0.00027 0.00000 0.01721 0.01696 0.05706 D139 2.66184 0.00199 0.00000 0.09025 0.09026 2.75211 D140 2.28668 0.00047 0.00000 0.03338 0.03361 2.32029 D141 1.29637 0.00050 0.00000 0.02339 0.02341 1.31978 D142 1.15411 0.00108 0.00000 0.05218 0.05242 1.20653 D143 0.67094 0.00128 0.00000 0.05544 0.05590 0.72684 D144 0.99749 0.00010 0.00000 0.00306 0.00302 1.00051 D145 -3.13062 0.00029 0.00000 0.02465 0.02427 -3.10635 D146 -0.50888 0.00201 0.00000 0.09769 0.09757 -0.41131 D147 0.02531 -0.00093 0.00000 -0.05975 -0.05942 -0.03411 D148 -3.09074 -0.00096 0.00000 -0.06632 -0.06587 3.12657 D149 0.78835 0.00056 0.00000 0.03123 0.03044 0.81879 D150 0.12242 0.00068 0.00000 0.05769 0.05833 0.18074 D151 2.19807 -0.00031 0.00000 0.00873 0.00846 2.20653 D152 -1.58198 0.00100 0.00000 0.06488 0.06511 -1.51686 D153 1.14799 0.00058 0.00000 0.03346 0.03267 1.18066 D154 0.48206 0.00070 0.00000 0.05992 0.06055 0.54261 D155 2.55771 -0.00029 0.00000 0.01096 0.01069 2.56840 D156 -1.22233 0.00102 0.00000 0.06711 0.06734 -1.15500 D157 0.04884 0.00079 0.00000 0.04699 0.04713 0.09597 D158 -0.61709 0.00091 0.00000 0.07344 0.07501 -0.54208 D159 1.45856 -0.00008 0.00000 0.02448 0.02514 1.48371 D160 -2.32148 0.00123 0.00000 0.08063 0.08180 -2.23969 D161 -1.49353 0.00129 0.00000 0.04997 0.04952 -1.44401 D162 -2.15946 0.00142 0.00000 0.07643 0.07741 -2.08205 D163 -0.08381 0.00042 0.00000 0.02747 0.02754 -0.05627 D164 2.41934 0.00173 0.00000 0.08362 0.08419 2.50352 D165 2.18272 -0.00036 0.00000 -0.01804 -0.01935 2.16338 D166 1.51679 -0.00024 0.00000 0.00842 0.00854 1.52533 D167 -2.69074 -0.00123 0.00000 -0.04054 -0.04133 -2.73207 D168 -0.18760 0.00008 0.00000 0.01561 0.01532 -0.17228 D169 2.08042 -0.00105 0.00000 -0.06726 -0.06758 2.01284 D170 -1.03586 -0.00089 0.00000 -0.06751 -0.06783 -1.10368 D171 0.98249 -0.00101 0.00000 -0.06920 -0.06881 0.91368 D172 -2.13379 -0.00084 0.00000 -0.06945 -0.06906 -2.20284 D173 1.74922 -0.00139 0.00000 -0.08615 -0.08610 1.66312 D174 -1.36706 -0.00122 0.00000 -0.08640 -0.08635 -1.45341 D175 2.49072 -0.00099 0.00000 -0.06234 -0.06249 2.42823 D176 -0.62556 -0.00082 0.00000 -0.06259 -0.06274 -0.68830 D177 0.09844 -0.00095 0.00000 -0.06331 -0.06315 0.03529 D178 -3.01784 -0.00078 0.00000 -0.06356 -0.06340 -3.08124 D179 -2.45582 -0.00214 0.00000 -0.11642 -0.11677 -2.57259 D180 0.71109 -0.00197 0.00000 -0.11667 -0.11702 0.59407 D181 -0.07505 0.00117 0.00000 0.07627 0.07601 0.00097 D182 3.04371 0.00103 0.00000 0.07654 0.07629 3.12000 Item Value Threshold Converged? Maximum Force 0.004937 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.174342 0.001800 NO RMS Displacement 0.032988 0.001200 NO Predicted change in Energy=-6.995510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.860798 -0.246091 -0.477128 2 6 0 -0.422350 0.022067 -0.055866 3 6 0 -1.879194 2.295127 -0.478361 4 6 0 -2.736015 1.041244 -0.557485 5 1 0 -1.774218 -0.649324 -1.481457 6 1 0 -2.326816 -1.010565 0.130032 7 1 0 -3.258986 1.048183 -1.508452 8 1 0 -3.497529 1.051318 0.207693 9 6 0 0.201896 1.118747 -0.602800 10 1 0 1.270799 1.152734 -0.665079 11 6 0 -0.555417 2.271709 -0.826306 12 1 0 -0.058827 3.185134 -1.088833 13 1 0 -2.389477 3.240880 -0.491206 14 1 0 0.147511 -0.844661 0.230737 15 6 0 -1.036539 3.259014 1.974291 16 6 0 -1.656261 1.932975 1.802075 17 6 0 -0.691290 0.966780 1.919337 18 6 0 0.616357 1.669158 2.096785 19 8 0 0.338003 3.025137 2.120096 20 1 0 -2.688180 1.780734 2.019128 21 1 0 -0.822434 0.008746 2.375224 22 8 0 -1.492591 4.356772 1.982362 23 8 0 1.721356 1.240272 2.182512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522664 0.000000 3 C 2.541285 2.732709 0.000000 4 C 1.558748 2.577477 1.520731 0.000000 5 H 1.085712 2.076204 3.112396 2.153323 0.000000 6 H 1.081774 2.174369 3.390886 2.202282 1.741481 7 H 2.166496 3.348048 2.125978 1.085304 2.255392 8 H 2.197985 3.253543 2.153309 1.079584 2.952154 9 C 2.476547 1.375328 2.393803 2.939282 2.793410 10 H 3.434959 2.125160 3.355947 4.009808 3.631255 11 C 2.857492 2.381633 1.368941 2.518196 3.232202 12 H 3.923594 3.347262 2.116252 3.470724 4.218979 13 H 3.526850 3.797350 1.074711 2.227752 4.061136 14 H 2.211937 1.076150 3.803764 3.534495 2.581241 15 C 4.355986 3.869960 2.766703 3.770491 5.268915 16 C 3.159894 2.937014 2.319750 2.743825 4.178967 17 C 2.929479 2.205955 2.987403 3.212645 3.917898 18 C 4.053333 2.902710 3.640190 4.321784 4.888151 19 O 4.720300 3.785681 3.492972 4.533746 5.561863 20 H 3.320222 3.540126 2.675165 2.681057 4.358280 21 H 3.046154 2.463827 3.806209 3.650839 4.026530 22 O 5.231732 4.908101 3.233419 4.357711 6.094124 23 O 4.702636 3.330140 4.599665 5.235966 5.405023 6 7 8 9 10 6 H 0.000000 7 H 2.791418 0.000000 8 H 2.372332 1.732647 0.000000 9 C 3.386059 3.578113 3.787768 0.000000 10 H 4.272575 4.608813 4.848605 1.071255 0.000000 11 C 3.850423 3.044934 3.348810 1.397426 2.147828 12 H 4.922733 3.870872 4.249567 2.138729 2.465385 13 H 4.297052 2.568805 2.551553 3.351286 4.217607 14 H 2.481926 4.267535 4.108720 2.133708 2.460458 15 C 4.826532 4.685781 3.748501 3.571535 4.089804 16 C 3.451058 3.783011 2.590297 3.146289 3.906828 17 C 3.128331 4.283623 3.288137 2.679934 3.250166 18 C 4.439742 5.329317 4.568856 2.786124 2.884940 19 O 5.229580 5.478415 4.718532 3.326712 3.483275 20 H 3.389782 3.647776 2.113857 3.957938 4.824196 21 H 2.888434 4.701080 3.597399 3.339159 3.864425 22 O 5.738935 5.123738 4.253851 4.476512 4.991105 23 O 5.066225 6.201928 5.583222 3.175136 2.884344 11 12 13 14 15 11 C 0.000000 12 H 1.072319 0.000000 13 H 2.101276 2.406698 0.000000 14 H 3.364997 4.245361 4.863040 0.000000 15 C 3.008254 3.216226 2.812374 4.613252 0.000000 16 C 2.869666 3.532286 2.739956 3.665782 1.473802 17 C 3.043001 3.790803 3.723720 2.614627 2.318739 18 C 3.206334 3.591966 4.266502 3.165634 2.296673 19 O 3.169722 3.237329 3.782141 4.310604 1.401899 20 H 3.589739 4.306421 2.919423 4.258190 2.217034 21 H 3.929643 4.761536 4.595513 2.503582 3.281894 22 O 3.621381 3.586176 2.857999 5.728266 1.188749 23 O 3.911591 4.201576 5.296239 3.260883 3.424128 16 17 18 19 20 16 C 0.000000 17 C 1.370566 0.000000 18 C 2.306782 1.494912 0.000000 19 O 2.295875 2.310104 1.384451 0.000000 20 H 1.065432 2.158715 3.307332 3.273609 0.000000 21 H 2.174034 1.069047 2.214637 3.241962 2.597644 22 O 2.435997 3.483978 3.418190 2.267884 2.840204 23 O 3.468842 2.442318 1.188408 2.259050 4.445536 21 22 23 21 H 0.000000 22 O 4.416875 0.000000 23 O 2.832783 4.481304 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 -2.522114 0.427530 -0.606886 2 6 0 -1.442657 1.338550 -0.038275 3 6 0 -1.113719 -1.291897 0.625235 4 6 0 -2.246100 -1.088052 -0.369141 5 1 0 -3.415452 0.691572 -0.049214 6 1 0 -2.726595 0.639424 -1.647811 7 1 0 -3.141585 -1.545379 0.039327 8 1 0 -2.037551 -1.603020 -1.294785 9 6 0 -0.940831 1.024652 1.203162 10 1 0 -0.494921 1.786218 1.810425 11 6 0 -0.788546 -0.323781 1.536834 12 1 0 -0.245067 -0.588902 2.422390 13 1 0 -0.820001 -2.304168 0.835095 14 1 0 -1.473464 2.360958 -0.372687 15 6 0 1.520507 -1.144899 -0.207767 16 6 0 0.386812 -0.724199 -1.050285 17 6 0 0.355407 0.644642 -1.111445 18 6 0 1.447915 1.150559 -0.225308 19 8 0 2.098019 0.036609 0.277865 20 1 0 0.000120 -1.368231 -1.805824 21 1 0 0.084032 1.222947 -1.968638 22 8 0 1.937605 -2.217717 0.089245 23 8 0 1.755681 2.259851 0.069763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2401034 0.8789063 0.6604721 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 821.1178001011 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) = -605.601301880 A.U. after 14 cycles Convg = 0.7158D-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 -0.000114832 0.000423517 0.000358709 2 6 0.000664641 0.001969165 -0.000813078 3 6 -0.002145701 -0.001764670 0.000763372 4 6 0.000947659 -0.000460589 0.000743810 5 1 -0.001405757 -0.002021084 0.000842054 6 1 0.000406223 0.001610542 0.002417698 7 1 0.001657669 0.000390670 -0.000872759 8 1 -0.000647441 -0.000507256 -0.001196969 9 6 -0.001020554 -0.001863419 -0.000385504 10 1 0.000200686 0.001497177 0.000991190 11 6 0.000764468 0.000464190 -0.002698444 12 1 0.000523019 0.000330406 0.002144477 13 1 -0.001575978 -0.001591893 0.002399872 14 1 0.001448865 0.003393588 0.000022878 15 6 0.004422985 -0.005752458 -0.003020587 16 6 0.001915106 0.000281583 0.005601244 17 6 -0.003729380 -0.001804331 0.005323734 18 6 -0.004005021 0.000367510 -0.002894847 19 8 0.000469760 0.001307698 -0.004715695 20 1 -0.000625304 0.003387706 -0.005250916 21 1 -0.000614244 -0.002060810 -0.005945544 22 8 -0.002670993 0.005072211 0.002542302 23 8 0.005134122 -0.002669454 0.003643004 ------------------------------------------------------------------- Cartesian Forces: Max 0.005945544 RMS 0.002520691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005999954 RMS 0.000685221 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 --- -0.02626 -0.00005 0.00088 0.00174 0.00275 Eigenvalues --- 0.00417 0.00488 0.00603 0.00841 0.00960 Eigenvalues --- 0.01074 0.01106 0.01151 0.01334 0.01476 Eigenvalues --- 0.01601 0.01899 0.02051 0.02126 0.02295 Eigenvalues --- 0.02328 0.02733 0.02901 0.03029 0.03474 Eigenvalues --- 0.03618 0.03794 0.03816 0.04666 0.05321 Eigenvalues --- 0.05674 0.06502 0.06787 0.07817 0.09324 Eigenvalues --- 0.11413 0.12638 0.13102 0.13631 0.16414 Eigenvalues --- 0.18635 0.20083 0.21078 0.22542 0.24516 Eigenvalues --- 0.25001 0.25700 0.26486 0.26636 0.27715 Eigenvalues --- 0.28909 0.29049 0.29875 0.30635 0.37129 Eigenvalues --- 0.39880 0.40200 0.40471 0.40569 0.40655 Eigenvalues --- 0.42785 0.63662 0.66189 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R9 R7 1 -0.34907 -0.27960 -0.24222 -0.20927 -0.20773 R24 R14 R15 R22 D91 1 -0.20715 -0.20196 -0.17673 -0.14191 -0.13410 RFO step: Lambda0=2.122542709D-06 Lambda=-6.58480753D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.04020656 RMS(Int)= 0.00136468 Iteration 2 RMS(Cart)= 0.00115599 RMS(Int)= 0.00074067 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00074067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87742 0.00000 0.00000 -0.00197 -0.00166 2.87576 R2 2.94561 -0.00059 0.00000 0.00201 0.00282 2.94842 R3 2.05170 -0.00014 0.00000 -0.00040 -0.00040 2.05130 R4 2.04426 0.00004 0.00000 0.00074 0.00074 2.04500 R5 2.59899 -0.00070 0.00000 0.00183 0.00365 2.60264 R6 2.03363 -0.00081 0.00000 0.00019 0.00124 2.03487 R7 5.55015 -0.00049 0.00000 -0.00729 -0.01013 5.54002 R8 4.16865 -0.00055 0.00000 -0.03618 -0.03676 4.13189 R9 4.65596 -0.00147 0.00000 -0.07571 -0.07505 4.58091 R10 2.87377 -0.00065 0.00000 -0.00182 -0.00030 2.87346 R11 2.58692 0.00122 0.00000 0.00996 0.01023 2.59715 R12 2.03091 -0.00026 0.00000 0.00031 0.00088 2.03179 R13 4.38369 -0.00017 0.00000 -0.01403 -0.01397 4.36972 R14 5.64537 -0.00027 0.00000 0.00401 0.00283 5.64821 R15 5.05533 -0.00152 0.00000 -0.11889 -0.11908 4.93625 R16 2.05093 -0.00003 0.00000 0.00004 0.00004 2.05097 R17 2.04012 -0.00024 0.00000 0.00511 0.00641 2.04653 R18 5.18508 -0.00037 0.00000 0.01753 0.01633 5.20141 R19 4.89495 -0.00008 0.00000 0.06859 0.06805 4.96300 R20 2.02438 0.00019 0.00000 0.00105 0.00105 2.02543 R21 2.64075 0.00007 0.00000 0.00221 0.00294 2.64369 R22 5.06434 -0.00027 0.00000 0.03768 0.03730 5.10164 R23 2.02639 0.00000 0.00000 -0.00028 -0.00028 2.02611 R24 5.17777 -0.00077 0.00000 -0.05494 -0.05421 5.12356 R25 4.94093 -0.00135 0.00000 -0.06895 -0.06888 4.87205 R26 2.78508 0.00032 0.00000 0.00125 0.00135 2.78643 R27 2.64921 0.00004 0.00000 -0.00268 -0.00195 2.64726 R28 2.24641 0.00573 0.00000 0.01590 0.01590 2.26231 R29 2.59000 -0.00047 0.00000 0.00420 0.00534 2.59533 R30 2.01338 0.00009 0.00000 0.00113 0.00203 2.01541 R31 2.82498 0.00023 0.00000 -0.00924 -0.00974 2.81524 R32 2.02021 -0.00069 0.00000 -0.00249 -0.00153 2.01868 R33 2.61623 0.00082 0.00000 0.00792 0.00819 2.62442 R34 2.24577 0.00600 0.00000 0.01556 0.01556 2.26133 A1 1.98149 0.00013 0.00000 -0.00552 -0.00630 1.97519 A2 1.81934 0.00021 0.00000 0.01567 0.01597 1.83532 A3 1.95642 -0.00028 0.00000 -0.01199 -0.01187 1.94455 A4 1.87949 -0.00011 0.00000 0.00827 0.00894 1.88843 A5 1.95055 0.00002 0.00000 -0.00305 -0.00343 1.94711 A6 1.86615 0.00004 0.00000 -0.00065 -0.00072 1.86544 A7 2.04788 0.00030 0.00000 0.01991 0.02021 2.06809 A8 2.01761 0.00024 0.00000 0.00103 0.00050 2.01811 A9 1.46330 -0.00032 0.00000 -0.00992 -0.01001 1.45329 A10 1.78029 -0.00059 0.00000 -0.04315 -0.04396 1.73633 A11 1.68971 -0.00074 0.00000 -0.07600 -0.07679 1.61292 A12 2.10340 -0.00028 0.00000 -0.00500 -0.00502 2.09838 A13 1.49417 0.00015 0.00000 -0.00219 -0.00177 1.49240 A14 2.06055 0.00031 0.00000 0.04848 0.04793 2.10848 A15 2.18709 -0.00023 0.00000 -0.01213 -0.01294 2.17415 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-0.05723 -0.05662 -0.09073 D148 3.12657 -0.00068 0.00000 -0.06348 -0.06250 3.06407 D149 0.81879 0.00025 0.00000 0.04115 0.03948 0.85828 D150 0.18074 0.00072 0.00000 0.09557 0.09652 0.27726 D151 2.20653 -0.00007 0.00000 0.02002 0.01964 2.22617 D152 -1.51686 0.00069 0.00000 0.07387 0.07400 -1.44287 D153 1.18066 0.00024 0.00000 0.04340 0.04178 1.22244 D154 0.54261 0.00071 0.00000 0.09782 0.09881 0.64142 D155 2.56840 -0.00009 0.00000 0.02227 0.02193 2.59033 D156 -1.15500 0.00068 0.00000 0.07612 0.07629 -1.07871 D157 0.09597 0.00065 0.00000 0.08052 0.08064 0.17660 D158 -0.54208 0.00112 0.00000 0.13495 0.13767 -0.40441 D159 1.48371 0.00032 0.00000 0.05939 0.06079 1.54449 D160 -2.23969 0.00109 0.00000 0.11324 0.11515 -2.12454 D161 -1.44401 0.00058 0.00000 0.04796 0.04665 -1.39735 D162 -2.08205 0.00106 0.00000 0.10238 0.10369 -1.97836 D163 -0.05627 0.00026 0.00000 0.02683 0.02681 -0.02946 D164 2.50352 0.00102 0.00000 0.08068 0.08117 2.58469 D165 2.16338 -0.00032 0.00000 -0.00642 -0.00852 2.15486 D166 1.52533 0.00015 0.00000 0.04801 0.04852 1.57384 D167 -2.73207 -0.00065 0.00000 -0.02755 -0.02837 -2.76044 D168 -0.17228 0.00012 0.00000 0.02630 0.02599 -0.14629 D169 2.01284 -0.00063 0.00000 -0.06351 -0.06431 1.94854 D170 -1.10368 -0.00063 0.00000 -0.06678 -0.06777 -1.17146 D171 0.91368 -0.00062 0.00000 -0.06122 -0.06018 0.85351 D172 -2.20284 -0.00062 0.00000 -0.06449 -0.06364 -2.26649 D173 1.66312 -0.00073 0.00000 -0.08980 -0.08950 1.57362 D174 -1.45341 -0.00073 0.00000 -0.09306 -0.09297 -1.54638 D175 2.42823 -0.00075 0.00000 -0.06423 -0.06485 2.36338 D176 -0.68830 -0.00076 0.00000 -0.06750 -0.06831 -0.75661 D177 0.03529 -0.00066 0.00000 -0.06094 -0.06043 -0.02514 D178 -3.08124 -0.00066 0.00000 -0.06421 -0.06390 3.13805 D179 -2.57259 -0.00140 0.00000 -0.11422 -0.11403 -2.68662 D180 0.59407 -0.00141 0.00000 -0.11749 -0.11750 0.47657 D181 0.00097 0.00083 0.00000 0.07330 0.07247 0.07344 D182 3.12000 0.00082 0.00000 0.07616 0.07552 -3.08766 Item Value Threshold Converged? Maximum Force 0.006000 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.240372 0.001800 NO RMS Displacement 0.040313 0.001200 NO Predicted change in Energy=-5.376113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837125 -0.251503 -0.440725 2 6 0 -0.397183 0.064615 -0.063277 3 6 0 -1.913246 2.298917 -0.481850 4 6 0 -2.731841 1.020381 -0.567767 5 1 0 -1.777718 -0.723078 -1.416633 6 1 0 -2.271926 -0.977893 0.233358 7 1 0 -3.235791 1.007100 -1.528909 8 1 0 -3.514699 1.020065 0.180544 9 6 0 0.198638 1.175617 -0.617818 10 1 0 1.267353 1.238034 -0.670118 11 6 0 -0.584066 2.315399 -0.830926 12 1 0 -0.105098 3.247126 -1.059008 13 1 0 -2.450199 3.230288 -0.466568 14 1 0 0.201451 -0.778578 0.237008 15 6 0 -0.982588 3.252229 1.944943 16 6 0 -1.660653 1.952026 1.790342 17 6 0 -0.727730 0.951016 1.907974 18 6 0 0.601575 1.594455 2.103720 19 8 0 0.383922 2.965311 2.057915 20 1 0 -2.707955 1.853985 1.966378 21 1 0 -0.891092 -0.025824 2.308262 22 8 0 -1.401920 4.373327 1.967357 23 8 0 1.686893 1.113073 2.253097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521785 0.000000 3 C 2.551888 2.732353 0.000000 4 C 1.560239 2.572669 1.520570 0.000000 5 H 1.085499 2.087560 3.166172 2.161152 0.000000 6 H 1.082166 2.165520 3.373079 2.201459 1.741162 7 H 2.173590 3.330773 2.124677 1.085328 2.265414 8 H 2.194793 3.269746 2.153806 1.082975 2.933705 9 C 2.492462 1.377259 2.395902 2.935015 2.854668 10 H 3.450960 2.125052 3.358143 4.006420 3.698067 11 C 2.882950 2.385422 1.374353 2.521758 3.316656 12 H 3.952543 3.347412 2.121700 3.478432 4.322971 13 H 3.535449 3.794601 1.075176 2.230079 4.121160 14 H 2.211995 1.076805 3.802588 3.533853 2.579674 15 C 4.324094 3.812681 2.768438 3.788765 5.266450 16 C 3.140756 2.931652 2.312356 2.752468 4.177867 17 C 2.862376 2.186504 2.988903 3.185995 3.867567 18 C 3.978570 2.834396 3.675018 4.310227 4.839925 19 O 4.639413 3.677448 3.488763 4.514968 5.509028 20 H 3.314449 3.558231 2.612153 2.667837 4.353316 21 H 2.915964 2.424113 3.772790 3.571336 3.891929 22 O 5.232334 4.868056 3.250114 4.408830 6.129108 23 O 4.640846 3.287587 4.674094 5.243193 5.370465 6 7 8 9 10 6 H 0.000000 7 H 2.823972 0.000000 8 H 2.353532 1.732105 0.000000 9 C 3.386118 3.557217 3.801375 0.000000 10 H 4.272365 4.590115 4.862011 1.071812 0.000000 11 C 3.850630 3.038170 3.359996 1.398980 2.148098 12 H 4.920990 3.878114 4.256955 2.139639 2.464002 13 H 4.269715 2.586173 2.537124 3.355725 4.222641 14 H 2.481398 4.256964 4.128931 2.132982 2.454740 15 C 4.741925 4.710115 3.808838 3.503622 3.994717 16 C 3.373764 3.793596 2.626307 3.139906 3.890612 17 C 2.984891 4.255077 3.279630 2.699672 3.272505 18 C 4.286285 5.316611 4.579545 2.782903 2.874799 19 O 5.092288 5.459141 4.744233 3.224420 3.347552 20 H 3.348584 3.634949 2.129662 3.947979 4.809737 21 H 2.668027 4.613939 3.536154 3.345582 3.889340 22 O 5.692031 5.188299 4.347516 4.412513 4.889924 23 O 4.911592 6.208673 5.600061 3.234342 2.955810 11 12 13 14 15 11 C 0.000000 12 H 1.072169 0.000000 13 H 2.110031 2.418836 0.000000 14 H 3.366038 4.240273 4.857702 0.000000 15 C 2.956674 3.129495 2.823074 4.535019 0.000000 16 C 2.856943 3.495115 2.711269 3.651914 1.474517 17 C 3.063291 3.802995 3.714892 2.578177 2.315578 18 C 3.246175 3.637795 4.312267 3.045652 2.298478 19 O 3.115251 3.167612 3.804664 4.167218 1.400869 20 H 3.542417 4.227134 2.807111 4.287861 2.220909 21 H 3.928116 4.761144 4.553324 2.459753 3.299395 22 O 3.568521 3.479793 2.886073 5.666307 1.197164 23 O 4.014230 4.328447 5.384673 3.138390 3.434688 16 17 18 19 20 16 C 0.000000 17 C 1.373391 0.000000 18 C 2.311652 1.489759 0.000000 19 O 2.297526 2.305566 1.388783 0.000000 20 H 1.066509 2.177166 3.322530 3.286811 0.000000 21 H 2.184572 1.068239 2.212508 3.261169 2.636580 22 O 2.441511 3.488591 3.428516 2.275948 2.837748 23 O 3.481960 2.444540 1.196644 2.273020 4.466077 21 22 23 21 H 0.000000 22 O 4.441811 0.000000 23 O 2.818889 4.500186 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 -2.470422 0.542156 -0.596511 2 6 0 -1.367624 1.356641 0.064004 3 6 0 -1.162992 -1.323847 0.552747 4 6 0 -2.290254 -0.996856 -0.413945 5 1 0 -3.384014 0.838881 -0.090930 6 1 0 -2.587595 0.807956 -1.638962 7 1 0 -3.207878 -1.418440 -0.016240 8 1 0 -2.125841 -1.483778 -1.367207 9 6 0 -0.884814 0.940433 1.284868 10 1 0 -0.393128 1.640052 1.931056 11 6 0 -0.784446 -0.433450 1.528832 12 1 0 -0.222196 -0.777710 2.374352 13 1 0 -0.900004 -2.359249 0.674330 14 1 0 -1.332318 2.398346 -0.206386 15 6 0 1.490306 -1.151168 -0.218253 16 6 0 0.368091 -0.716016 -1.070003 17 6 0 0.344670 0.656808 -1.101793 18 6 0 1.444265 1.146841 -0.224217 19 8 0 2.048461 0.018206 0.314158 20 1 0 -0.045671 -1.365303 -1.808020 21 1 0 0.025638 1.268028 -1.917736 22 8 0 1.914831 -2.238249 0.048647 23 8 0 1.793250 2.260288 0.041116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2309272 0.8881184 0.6660801 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 821.9315014734 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) = -605.606105486 A.U. after 15 cycles Convg = 0.6896D-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 0.001028585 0.001096157 -0.000517348 2 6 0.000740493 0.001819098 -0.001333656 3 6 0.003843898 -0.002026552 0.001604928 4 6 -0.001562207 0.000076767 0.001830747 5 1 -0.000904341 -0.001162795 0.000656891 6 1 0.000195590 0.001478081 0.001535130 7 1 0.002155053 -0.000020144 -0.001066627 8 1 0.000834023 0.000098987 -0.002180186 9 6 -0.003258314 -0.001518608 0.000895638 10 1 -0.000098997 0.001113744 0.000097970 11 6 -0.003645647 -0.001577848 0.000385833 12 1 0.000097690 0.000074011 0.000709887 13 1 -0.001033309 -0.001947660 0.000942375 14 1 0.001050087 0.003296938 -0.001020595 15 6 -0.001779034 0.007085407 -0.001497032 16 6 0.003257878 -0.000141901 0.001916693 17 6 -0.003966510 -0.001270940 0.003790247 18 6 0.007052630 -0.002951322 -0.000329201 19 8 0.000911689 -0.000688079 -0.002221176 20 1 0.001741587 0.002115855 -0.002556982 21 1 -0.001398829 -0.000457484 -0.003318014 22 8 0.003629868 -0.009129072 0.001057129 23 8 -0.008891883 0.004637361 0.000617350 ------------------------------------------------------------------- Cartesian Forces: Max 0.009129072 RMS 0.002681861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009853093 RMS 0.000956472 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 --- -0.02608 -0.00025 0.00132 0.00206 0.00273 Eigenvalues --- 0.00426 0.00486 0.00608 0.00832 0.00950 Eigenvalues --- 0.01056 0.01099 0.01143 0.01319 0.01463 Eigenvalues --- 0.01594 0.01889 0.02043 0.02121 0.02281 Eigenvalues --- 0.02312 0.02717 0.02882 0.03005 0.03471 Eigenvalues --- 0.03583 0.03733 0.03794 0.04611 0.05279 Eigenvalues --- 0.05613 0.06488 0.06698 0.07801 0.09270 Eigenvalues --- 0.11327 0.12513 0.13027 0.13494 0.16347 Eigenvalues --- 0.18430 0.19962 0.20992 0.22441 0.24313 Eigenvalues --- 0.24819 0.25500 0.26378 0.26525 0.27561 Eigenvalues --- 0.28731 0.28933 0.29795 0.30465 0.37010 Eigenvalues --- 0.39879 0.40199 0.40471 0.40567 0.40654 Eigenvalues --- 0.42462 0.63647 0.66435 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R7 R24 1 -0.35022 -0.28073 -0.24161 -0.20902 -0.20611 R9 R14 R15 R22 D91 1 -0.20565 -0.20147 -0.17665 -0.14394 -0.12760 RFO step: Lambda0=4.429633781D-06 Lambda=-4.38647957D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.02315757 RMS(Int)= 0.00062236 Iteration 2 RMS(Cart)= 0.00040406 RMS(Int)= 0.00036502 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00036502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87576 -0.00117 0.00000 -0.00546 -0.00488 2.87087 R2 2.94842 -0.00142 0.00000 0.00092 0.00128 2.94970 R3 2.05130 -0.00013 0.00000 -0.00037 -0.00037 2.05093 R4 2.04500 -0.00011 0.00000 0.00001 0.00001 2.04501 R5 2.60264 -0.00229 0.00000 -0.00277 -0.00272 2.59992 R6 2.03487 -0.00120 0.00000 -0.00133 -0.00124 2.03363 R7 5.54002 -0.00163 0.00000 0.01801 0.01648 5.55650 R8 4.13189 0.00016 0.00000 0.06411 0.06374 4.19564 R9 4.58091 -0.00015 0.00000 0.05021 0.05094 4.63185 R10 2.87346 -0.00123 0.00000 -0.00140 -0.00042 2.87304 R11 2.59715 -0.00357 0.00000 -0.00872 -0.00867 2.58848 R12 2.03179 -0.00056 0.00000 -0.00030 -0.00041 2.03138 R13 4.36972 -0.00025 0.00000 -0.10337 -0.10362 4.26610 R14 5.64821 -0.00157 0.00000 -0.04241 -0.04311 5.60510 R15 4.93625 -0.00132 0.00000 -0.16155 -0.16163 4.77463 R16 2.05097 -0.00006 0.00000 -0.00055 -0.00055 2.05043 R17 2.04653 -0.00127 0.00000 0.00165 0.00260 2.04913 R18 5.20141 -0.00026 0.00000 -0.02176 -0.02226 5.17916 R19 4.96300 -0.00008 0.00000 0.03107 0.03134 4.99434 R20 2.02543 -0.00004 0.00000 0.00052 0.00052 2.02595 R21 2.64369 -0.00109 0.00000 -0.00323 -0.00301 2.64068 R22 5.10164 -0.00097 0.00000 0.05119 0.05101 5.15265 R23 2.02611 -0.00004 0.00000 -0.00002 -0.00002 2.02608 R24 5.12356 -0.00065 0.00000 -0.12575 -0.12525 4.99830 R25 4.87205 -0.00064 0.00000 0.05400 0.05414 4.92619 R26 2.78643 -0.00054 0.00000 0.00453 0.00435 2.79078 R27 2.64726 -0.00099 0.00000 -0.00353 -0.00321 2.64405 R28 2.26231 -0.00980 0.00000 -0.01184 -0.01184 2.25047 R29 2.59533 -0.00220 0.00000 -0.00423 -0.00395 2.59138 R30 2.01541 -0.00116 0.00000 -0.00298 -0.00269 2.01272 R31 2.81524 -0.00032 0.00000 -0.00685 -0.00694 2.80830 R32 2.01868 -0.00081 0.00000 -0.00282 -0.00271 2.01597 R33 2.62442 -0.00190 0.00000 0.00389 0.00428 2.62870 R34 2.26133 -0.00985 0.00000 -0.01139 -0.01139 2.24994 A1 1.97519 0.00006 0.00000 -0.00317 -0.00326 1.97193 A2 1.83532 0.00023 0.00000 0.00748 0.00729 1.84261 A3 1.94455 -0.00016 0.00000 -0.00417 -0.00397 1.94058 A4 1.88843 -0.00016 0.00000 0.00503 0.00525 1.89368 A5 1.94711 -0.00004 0.00000 -0.00458 -0.00481 1.94231 A6 1.86544 0.00009 0.00000 0.00079 0.00080 1.86624 A7 2.06809 -0.00022 0.00000 0.00979 0.00957 2.07766 A8 2.01811 0.00008 0.00000 0.00598 0.00607 2.02418 A9 1.45329 0.00013 0.00000 -0.00677 -0.00675 1.44654 A10 1.73633 -0.00026 0.00000 -0.02530 -0.02550 1.71083 A11 1.61292 -0.00037 0.00000 -0.04300 -0.04294 1.56998 A12 2.09838 0.00024 0.00000 -0.00268 -0.00293 2.09545 A13 1.49240 -0.00015 0.00000 -0.01993 -0.01974 1.47266 A14 2.10848 0.00004 0.00000 -0.00017 -0.00077 2.10771 A15 2.17415 -0.00028 0.00000 0.00296 0.00272 2.17686 A16 1.38089 0.00019 0.00000 0.01759 0.01809 1.39899 A17 0.81981 -0.00035 0.00000 -0.00500 -0.00492 0.81490 A18 2.11342 0.00002 0.00000 -0.00224 -0.00258 2.11084 A19 2.04914 -0.00025 0.00000 -0.00440 -0.00416 2.04499 A20 1.45002 0.00016 0.00000 0.00851 0.00836 1.45839 A21 1.31393 0.00037 0.00000 0.02933 0.02933 1.34326 A22 2.06714 0.00020 0.00000 0.00134 0.00132 2.06846 A23 1.71705 -0.00012 0.00000 0.00563 0.00535 1.72240 A24 1.39478 0.00020 0.00000 0.01857 0.01873 1.41351 A25 2.13451 -0.00023 0.00000 0.02233 0.02207 2.15658 A26 2.18630 -0.00029 0.00000 -0.01384 -0.01394 2.17237 A27 1.55309 -0.00015 0.00000 -0.03698 -0.03695 1.51613 A28 0.78762 -0.00039 0.00000 0.01229 0.01234 0.79996 A29 1.95208 -0.00021 0.00000 0.00167 0.00129 1.95337 A30 1.90541 -0.00014 0.00000 0.00092 0.00067 1.90608 A31 1.93696 0.00018 0.00000 -0.00122 -0.00125 1.93571 A32 1.55379 -0.00024 0.00000 0.00547 0.00517 1.55895 A33 1.88630 0.00022 0.00000 -0.00039 -0.00083 1.88548 A34 1.92875 -0.00002 0.00000 -0.00141 -0.00111 1.92765 A35 1.85069 -0.00003 0.00000 0.00042 0.00126 1.85195 A36 2.80397 0.00035 0.00000 -0.01595 -0.01675 2.78722 A37 2.09207 -0.00009 0.00000 0.00401 0.00397 2.09604 A38 2.06748 0.00004 0.00000 0.00082 0.00087 2.06835 A39 2.09785 0.00005 0.00000 -0.00576 -0.00579 2.09206 A40 1.97430 -0.00009 0.00000 0.00978 0.00995 1.98425 A41 1.58912 -0.00022 0.00000 -0.01637 -0.01652 1.57260 A42 2.08591 0.00046 0.00000 -0.00296 -0.00276 2.08315 A43 2.09036 -0.00025 0.00000 0.00177 0.00163 2.09198 A44 2.08343 -0.00021 0.00000 -0.00017 -0.00026 2.08317 A45 1.85087 0.00052 0.00000 -0.00299 -0.00340 1.84747 A46 2.30049 0.00014 0.00000 -0.00052 -0.00031 2.30018 A47 2.13172 -0.00066 0.00000 0.00350 0.00371 2.13543 A48 1.07283 -0.00040 0.00000 0.00214 0.00237 1.07520 A49 0.93741 -0.00024 0.00000 -0.00196 -0.00165 0.93576 A50 1.25375 -0.00034 0.00000 -0.00181 -0.00135 1.25240 A51 1.47336 -0.00045 0.00000 0.01396 0.01434 1.48770 A52 2.02173 -0.00044 0.00000 -0.02163 -0.02186 1.99987 A53 2.05827 0.00002 0.00000 0.00770 0.00722 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-0.11010 D148 3.06407 -0.00033 0.00000 -0.01908 -0.01896 3.04511 D149 0.85828 -0.00023 0.00000 0.02112 0.02099 0.87927 D150 0.27726 0.00075 0.00000 0.06868 0.06754 0.34481 D151 2.22617 -0.00013 0.00000 0.01397 0.01361 2.23977 D152 -1.44287 0.00032 0.00000 0.05792 0.05776 -1.38511 D153 1.22244 -0.00044 0.00000 0.03015 0.02972 1.25216 D154 0.64142 0.00053 0.00000 0.07771 0.07627 0.71770 D155 2.59033 -0.00034 0.00000 0.02299 0.02234 2.61266 D156 -1.07871 0.00010 0.00000 0.06695 0.06649 -1.01222 D157 0.17660 0.00031 0.00000 0.03582 0.03732 0.21393 D158 -0.40441 0.00129 0.00000 0.08338 0.08388 -0.32053 D159 1.54449 0.00042 0.00000 0.02866 0.02994 1.57444 D160 -2.12454 0.00086 0.00000 0.07261 0.07409 -2.05044 D161 -1.39735 -0.00005 0.00000 0.01316 0.01323 -1.38412 D162 -1.97836 0.00093 0.00000 0.06072 0.05979 -1.91858 D163 -0.02946 0.00005 0.00000 0.00600 0.00585 -0.02361 D164 2.58469 0.00050 0.00000 0.04995 0.05000 2.63469 D165 2.15486 -0.00031 0.00000 0.00104 0.00113 2.15599 D166 1.57384 0.00067 0.00000 0.04860 0.04768 1.62153 D167 -2.76044 -0.00021 0.00000 -0.00612 -0.00625 -2.76669 D168 -0.14629 0.00024 0.00000 0.03783 0.03790 -0.10838 D169 1.94854 -0.00061 0.00000 -0.04514 -0.04543 1.90311 D170 -1.17146 -0.00061 0.00000 -0.04399 -0.04425 -1.21570 D171 0.85351 -0.00009 0.00000 -0.04223 -0.04222 0.81129 D172 -2.26649 -0.00009 0.00000 -0.04108 -0.04104 -2.30752 D173 1.57362 -0.00043 0.00000 -0.05403 -0.05399 1.51963 D174 -1.54638 -0.00043 0.00000 -0.05287 -0.05281 -1.59919 D175 2.36338 -0.00081 0.00000 -0.05459 -0.05492 2.30846 D176 -0.75661 -0.00081 0.00000 -0.05343 -0.05374 -0.81035 D177 -0.02514 -0.00026 0.00000 -0.01768 -0.01747 -0.04260 D178 3.13805 -0.00026 0.00000 -0.01653 -0.01628 3.12177 D179 -2.68662 -0.00060 0.00000 -0.05424 -0.05420 -2.74081 D180 0.47657 -0.00060 0.00000 -0.05309 -0.05301 0.42356 D181 0.07344 0.00034 0.00000 0.02328 0.02314 0.09658 D182 -3.08766 0.00037 0.00000 0.02240 0.02224 -3.06542 Item Value Threshold Converged? Maximum Force 0.009853 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.121776 0.001800 NO RMS Displacement 0.023175 0.001200 NO Predicted change in Energy=-2.277079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825269 -0.259174 -0.437128 2 6 0 -0.384281 0.072197 -0.088245 3 6 0 -1.924071 2.292274 -0.447551 4 6 0 -2.728796 1.007481 -0.562358 5 1 0 -1.785366 -0.750673 -1.403937 6 1 0 -2.242881 -0.972085 0.261770 7 1 0 -3.217753 1.002888 -1.530969 8 1 0 -3.523041 0.990764 0.175689 9 6 0 0.191724 1.198587 -0.628934 10 1 0 1.258975 1.280413 -0.689393 11 6 0 -0.604632 2.331957 -0.813280 12 1 0 -0.137854 3.273322 -1.026520 13 1 0 -2.474695 3.214818 -0.411992 14 1 0 0.231779 -0.758631 0.208896 15 6 0 -0.950149 3.256246 1.907127 16 6 0 -1.653585 1.965013 1.769688 17 6 0 -0.745228 0.948687 1.919471 18 6 0 0.590933 1.564965 2.127634 19 8 0 0.407117 2.940563 2.033027 20 1 0 -2.705391 1.895450 1.922237 21 1 0 -0.940336 -0.029923 2.296732 22 8 0 -1.345896 4.379466 1.907797 23 8 0 1.657698 1.071485 2.317538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519201 0.000000 3 C 2.553381 2.725582 0.000000 4 C 1.560916 2.568325 1.520347 0.000000 5 H 1.085303 2.090741 3.192716 2.165507 0.000000 6 H 1.082173 2.160423 3.355713 2.198632 1.741529 7 H 2.174466 3.313036 2.123659 1.085038 2.267785 8 H 2.195523 3.281043 2.153848 1.084351 2.923583 9 C 2.496020 1.375820 2.388648 2.927524 2.882556 10 H 3.456374 2.126371 3.348750 3.999118 3.728792 11 C 2.888842 2.383432 1.369764 2.515805 3.353448 12 H 3.958950 3.344890 2.118545 3.473106 4.364548 13 H 3.534262 3.788233 1.074960 2.226996 4.145389 14 H 2.213199 1.076149 3.792971 3.532562 2.582667 15 C 4.315037 3.799985 2.724385 3.784031 5.264611 16 C 3.137917 2.940375 2.257523 2.740691 4.179021 17 C 2.859891 2.220235 2.966090 3.177653 3.874887 18 C 3.967810 2.844208 3.672302 4.308996 4.845716 19 O 4.617740 3.654262 3.465254 4.506305 5.499538 20 H 3.314155 3.571252 2.526623 2.638607 4.348775 21 H 2.882646 2.451069 3.727119 3.528341 3.863742 22 O 5.219717 4.843702 3.199737 4.402767 6.122012 23 O 4.635719 3.309992 4.686695 5.247783 5.387423 6 7 8 9 10 6 H 0.000000 7 H 2.839860 0.000000 8 H 2.344994 1.733791 0.000000 9 C 3.381194 3.532210 3.806585 0.000000 10 H 4.271001 4.563591 4.868258 1.072089 0.000000 11 C 3.841391 3.018262 3.360650 1.397388 2.143390 12 H 4.910632 3.859420 4.256157 2.138042 2.456923 13 H 4.247098 2.587833 2.528006 3.349932 4.214162 14 H 2.484411 4.246099 4.142483 2.129382 2.453519 15 C 4.717747 4.694695 3.840581 3.459688 3.940312 16 C 3.353749 3.777122 2.642889 3.121853 3.872824 17 C 2.946235 4.245216 3.280060 2.726665 3.306516 18 C 4.236575 5.311064 4.589617 2.809317 2.909104 19 O 5.046647 5.440252 4.764196 3.188559 3.300504 20 H 3.345717 3.603306 2.130126 3.922673 4.786969 21 H 2.593330 4.572157 3.494422 3.369023 3.933305 22 O 5.670368 5.170130 4.384456 4.349398 4.809872 23 O 4.859720 6.211742 5.606611 3.293468 3.040438 11 12 13 14 15 11 C 0.000000 12 H 1.072157 0.000000 13 H 2.106564 2.417001 0.000000 14 H 3.360976 4.233146 4.847556 0.000000 15 C 2.893840 3.044077 2.775657 4.516656 0.000000 16 C 2.811881 3.439171 2.644988 3.661818 1.476819 17 C 3.066127 3.801539 3.682679 2.606827 2.316673 18 C 3.265980 3.660369 4.309268 3.034739 2.298693 19 O 3.081477 3.125468 3.789218 4.128224 1.399171 20 H 3.476605 4.145594 2.691203 4.313542 2.221006 21 H 3.919610 4.753883 4.496641 2.502784 3.309198 22 O 3.485115 3.360526 2.830550 5.636963 1.190898 23 O 4.063120 4.388031 5.396377 3.135114 3.426731 16 17 18 19 20 16 C 0.000000 17 C 1.371301 0.000000 18 C 2.307819 1.486088 0.000000 19 O 2.295112 2.303989 1.391046 0.000000 20 H 1.065085 2.176834 3.319211 3.285155 0.000000 21 H 2.183178 1.066803 2.217442 3.272454 2.638697 22 O 2.437894 3.482984 3.423602 2.271382 2.831743 23 O 3.473201 2.438768 1.190618 2.266793 4.457771 21 22 23 21 H 0.000000 22 O 4.445048 0.000000 23 O 2.821935 4.486892 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 -2.458685 0.608185 -0.566758 2 6 0 -1.351695 1.370420 0.141438 3 6 0 -1.164422 -1.327417 0.481137 4 6 0 -2.307719 -0.940503 -0.443322 5 1 0 -3.378621 0.904937 -0.073261 6 1 0 -2.543598 0.913388 -1.601524 7 1 0 -3.223593 -1.357258 -0.037369 8 1 0 -2.176627 -1.395498 -1.418828 9 6 0 -0.861596 0.884112 1.331475 10 1 0 -0.352179 1.538742 2.010687 11 6 0 -0.771534 -0.500181 1.499750 12 1 0 -0.201272 -0.894249 2.317694 13 1 0 -0.914213 -2.371072 0.542136 14 1 0 -1.288527 2.422057 -0.078036 15 6 0 1.463364 -1.156752 -0.217357 16 6 0 0.349037 -0.698881 -1.071537 17 6 0 0.349941 0.672081 -1.102025 18 6 0 1.458721 1.141895 -0.231196 19 8 0 2.031788 0.001951 0.322996 20 1 0 -0.081848 -1.343493 -1.801756 21 1 0 0.004684 1.292005 -1.898617 22 8 0 1.868951 -2.246063 0.041753 23 8 0 1.839676 2.240698 0.023908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362675 0.8931990 0.6696279 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 823.7911278620 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) = -605.607909736 A.U. after 14 cycles Convg = 0.4731D-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 0.000176021 0.001044598 0.000471355 2 6 0.002303466 0.002690381 -0.000507884 3 6 -0.001865622 -0.001337818 0.000894149 4 6 -0.001812028 -0.000216209 0.001842449 5 1 -0.000796308 -0.000793761 0.000459190 6 1 0.000318273 0.000924616 0.000990826 7 1 0.002008498 0.000125684 -0.000975565 8 1 0.001382215 -0.000020417 -0.002420016 9 6 -0.002170938 -0.002236821 0.001315933 10 1 -0.000132824 0.000343070 0.000185470 11 6 0.000771458 -0.001060754 -0.001935580 12 1 0.000111322 0.000082977 0.000537624 13 1 -0.000997120 -0.001560981 0.000373049 14 1 0.000680038 0.002473506 -0.000962053 15 6 0.002948339 -0.003545786 0.000578781 16 6 0.001233374 0.000776565 0.001399167 17 6 -0.003733663 -0.000460353 0.001963961 18 6 -0.001322623 0.000573033 -0.002413989 19 8 0.000032157 0.000125091 -0.001430088 20 1 0.000864732 0.001659277 -0.000491917 21 1 -0.000751967 -0.000689395 -0.002484482 22 8 -0.000642770 0.001631416 0.000751505 23 8 0.001395970 -0.000527917 0.001858116 ------------------------------------------------------------------- Cartesian Forces: Max 0.003733663 RMS 0.001452266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002313725 RMS 0.000402008 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 --- -0.02600 0.00009 0.00117 0.00229 0.00327 Eigenvalues --- 0.00428 0.00486 0.00625 0.00826 0.00950 Eigenvalues --- 0.01083 0.01099 0.01139 0.01312 0.01465 Eigenvalues --- 0.01612 0.01882 0.02048 0.02118 0.02278 Eigenvalues --- 0.02306 0.02711 0.02873 0.02990 0.03471 Eigenvalues --- 0.03560 0.03708 0.03792 0.04512 0.05238 Eigenvalues --- 0.05595 0.06480 0.06648 0.07792 0.09247 Eigenvalues --- 0.11280 0.12469 0.13004 0.13444 0.16305 Eigenvalues --- 0.18334 0.19917 0.20960 0.22384 0.24215 Eigenvalues --- 0.24683 0.25421 0.26258 0.26507 0.27484 Eigenvalues --- 0.28616 0.28889 0.29749 0.30335 0.36923 Eigenvalues --- 0.39878 0.40199 0.40471 0.40566 0.40653 Eigenvalues --- 0.42283 0.63644 0.66842 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R7 R24 1 -0.34890 -0.28392 -0.24095 -0.20893 -0.20811 R9 R14 R15 R22 D91 1 -0.20349 -0.20202 -0.18036 -0.14302 -0.12535 RFO step: Lambda0=2.525021343D-08 Lambda=-3.41136759D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.04273201 RMS(Int)= 0.00149197 Iteration 2 RMS(Cart)= 0.00124653 RMS(Int)= 0.00083171 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00083171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87087 -0.00033 0.00000 0.00000 0.00034 2.87121 R2 2.94970 -0.00104 0.00000 0.00493 0.00594 2.95565 R3 2.05093 -0.00008 0.00000 -0.00031 -0.00031 2.05062 R4 2.04501 -0.00009 0.00000 0.00019 0.00019 2.04520 R5 2.59992 -0.00231 0.00000 -0.00498 -0.00292 2.59701 R6 2.03363 -0.00113 0.00000 0.00178 0.00290 2.03653 R7 5.55650 -0.00074 0.00000 0.01693 0.01385 5.57035 R8 4.19564 -0.00012 0.00000 -0.02511 -0.02570 4.16994 R9 4.63185 -0.00031 0.00000 -0.05401 -0.05332 4.57853 R10 2.87304 -0.00126 0.00000 0.00090 0.00153 2.87457 R11 2.58848 0.00058 0.00000 0.00487 0.00565 2.59413 R12 2.03138 -0.00052 0.00000 0.00323 0.00382 2.03520 R13 4.26610 0.00036 0.00000 0.04514 0.04497 4.31107 R14 5.60510 -0.00070 0.00000 0.02537 0.02382 5.62891 R15 4.77463 -0.00036 0.00000 -0.00739 -0.00659 4.76804 R16 2.05043 -0.00003 0.00000 -0.00006 -0.00006 2.05036 R17 2.04913 -0.00166 0.00000 -0.00302 -0.00246 2.04666 R18 5.17916 -0.00007 0.00000 0.05484 0.05374 5.23289 R19 4.99434 -0.00010 0.00000 0.10237 0.10188 5.09622 R20 2.02595 -0.00012 0.00000 0.00023 0.00023 2.02618 R21 2.64068 -0.00053 0.00000 0.00735 0.00846 2.64914 R22 5.15265 -0.00054 0.00000 0.05810 0.05742 5.21007 R23 2.02608 0.00001 0.00000 -0.00006 -0.00006 2.02602 R24 4.99830 0.00002 0.00000 0.02416 0.02468 5.02298 R25 4.92619 -0.00061 0.00000 -0.02941 -0.02920 4.89699 R26 2.79078 -0.00018 0.00000 0.00590 0.00571 2.79650 R27 2.64405 -0.00069 0.00000 -0.00160 -0.00099 2.64306 R28 2.25047 0.00175 0.00000 0.00532 0.00532 2.25580 R29 2.59138 -0.00129 0.00000 0.00607 0.00796 2.59935 R30 2.01272 -0.00042 0.00000 -0.00012 0.00055 2.01327 R31 2.80830 0.00017 0.00000 -0.00708 -0.00730 2.80100 R32 2.01597 -0.00040 0.00000 0.00370 0.00454 2.02051 R33 2.62870 -0.00060 0.00000 0.00094 0.00137 2.63006 R34 2.24994 0.00177 0.00000 0.00544 0.00544 2.25538 A1 1.97193 0.00028 0.00000 -0.00324 -0.00388 1.96805 A2 1.84261 0.00009 0.00000 0.01424 0.01467 1.85728 A3 1.94058 -0.00019 0.00000 -0.00841 -0.00844 1.93214 A4 1.89368 -0.00025 0.00000 0.00213 0.00268 1.89637 A5 1.94231 -0.00001 0.00000 -0.00128 -0.00151 1.94079 A6 1.86624 0.00008 0.00000 -0.00225 -0.00234 1.86390 A7 2.07766 0.00004 0.00000 0.01586 0.01617 2.09383 A8 2.02418 0.00011 0.00000 -0.00275 -0.00289 2.02128 A9 1.44654 -0.00021 0.00000 -0.00926 -0.00949 1.43705 A10 1.71083 -0.00048 0.00000 -0.05108 -0.05195 1.65888 A11 1.56998 -0.00056 0.00000 -0.08777 -0.08838 1.48161 A12 2.09545 -0.00017 0.00000 -0.00671 -0.00666 2.08879 A13 1.47266 0.00037 0.00000 0.00336 0.00384 1.47650 A14 2.10771 0.00041 0.00000 0.05457 0.05327 2.16098 A15 2.17686 -0.00012 0.00000 -0.00260 -0.00351 2.17336 A16 1.39899 0.00021 0.00000 0.01572 0.01698 1.41597 A17 0.81490 -0.00024 0.00000 0.00353 0.00446 0.81936 A18 2.11084 -0.00020 0.00000 -0.00203 -0.00163 2.10921 A19 2.04499 -0.00004 0.00000 -0.00098 -0.00130 2.04369 A20 1.45839 0.00003 0.00000 -0.02664 -0.02667 1.43172 A21 1.34326 0.00030 0.00000 0.03418 0.03430 1.37756 A22 2.06846 0.00025 0.00000 0.00601 0.00607 2.07453 A23 1.72240 -0.00015 0.00000 -0.00468 -0.00481 1.71759 A24 1.41351 0.00002 0.00000 0.02026 0.02033 1.43384 A25 2.15658 -0.00020 0.00000 -0.00148 -0.00322 2.15336 A26 2.17237 -0.00015 0.00000 -0.00253 -0.00324 2.16913 A27 1.51613 -0.00013 0.00000 -0.04023 -0.03957 1.47656 A28 0.79996 -0.00020 0.00000 0.00174 0.00242 0.80239 A29 1.95337 -0.00011 0.00000 0.00561 0.00501 1.95839 A30 1.90608 -0.00001 0.00000 0.00023 0.00097 1.90705 A31 1.93571 0.00009 0.00000 0.00369 0.00371 1.93941 A32 1.55895 -0.00029 0.00000 -0.02323 -0.02410 1.53485 A33 1.88548 0.00002 0.00000 -0.01380 -0.01283 1.87264 A34 1.92765 0.00000 0.00000 -0.00244 -0.00266 1.92498 A35 1.85195 0.00001 0.00000 0.00624 0.00531 1.85726 A36 2.78722 0.00028 0.00000 0.01000 0.00887 2.79609 A37 2.09604 -0.00011 0.00000 -0.00584 -0.00506 2.09098 A38 2.06835 0.00029 0.00000 0.00371 0.00291 2.07126 A39 2.09206 -0.00017 0.00000 0.00144 0.00134 2.09340 A40 1.98425 -0.00001 0.00000 0.01878 0.01868 2.00293 A41 1.57260 0.00013 0.00000 0.00819 0.00777 1.58037 A42 2.08315 -0.00024 0.00000 -0.00536 -0.00553 2.07762 A43 2.09198 0.00011 0.00000 0.00207 0.00210 2.09408 A44 2.08317 0.00009 0.00000 0.00047 0.00042 2.08359 A45 1.84747 0.00054 0.00000 0.00637 0.00591 1.85338 A46 2.30018 -0.00024 0.00000 -0.00499 -0.00476 2.29543 A47 2.13543 -0.00030 0.00000 -0.00138 -0.00117 2.13426 A48 1.07520 -0.00021 0.00000 -0.00549 -0.00487 1.07034 A49 0.93576 -0.00006 0.00000 -0.00649 -0.00604 0.92972 A50 1.25240 -0.00026 0.00000 -0.00473 -0.00444 1.24796 A51 1.48770 -0.00033 0.00000 -0.00603 -0.00536 1.48234 A52 1.99987 -0.00038 0.00000 -0.04451 -0.04362 1.95624 A53 2.06548 0.00025 0.00000 0.04803 0.04698 2.11247 A54 0.89736 -0.00059 0.00000 -0.01863 -0.01816 0.87920 A55 1.59252 0.00046 0.00000 0.04126 0.04234 1.63486 A56 0.85190 -0.00034 0.00000 -0.00681 -0.00657 0.84533 A57 2.17916 0.00019 0.00000 0.03769 0.03702 2.21618 A58 1.66481 -0.00013 0.00000 -0.04537 -0.04541 1.61940 A59 1.27827 0.00008 0.00000 0.01761 0.01843 1.29671 A60 0.99692 -0.00055 0.00000 -0.02140 -0.02106 0.97587 A61 2.36794 0.00021 0.00000 0.05472 0.05416 2.42210 A62 1.83509 -0.00024 0.00000 -0.05302 -0.05274 1.78235 A63 0.88120 0.00041 0.00000 0.02767 0.02875 0.90995 A64 1.38115 0.00066 0.00000 0.06710 0.06825 1.44940 A65 2.27304 -0.00015 0.00000 -0.00325 -0.00610 2.26694 A66 1.41257 -0.00035 0.00000 -0.05348 -0.05265 1.35992 A67 1.89898 -0.00028 0.00000 -0.01411 -0.01406 1.88492 A68 2.11082 0.00012 0.00000 -0.00025 -0.00063 2.11019 A69 2.20197 0.00015 0.00000 0.01480 0.01513 2.21711 A70 1.07219 -0.00018 0.00000 -0.00168 -0.00134 1.07084 A71 1.71551 -0.00034 0.00000 -0.04358 -0.04224 1.67327 A72 0.86216 0.00005 0.00000 -0.00587 -0.00536 0.85679 A73 1.49269 -0.00038 0.00000 0.00160 0.00216 1.49485 A74 1.85592 0.00026 0.00000 0.04182 0.04218 1.89810 A75 2.24600 -0.00048 0.00000 -0.06421 -0.06443 2.18157 A76 0.82023 -0.00060 0.00000 -0.00568 -0.00518 0.81505 A77 1.62844 0.00024 0.00000 -0.01483 -0.01526 1.61317 A78 1.35303 0.00011 0.00000 -0.00254 -0.00065 1.35238 A79 2.06853 -0.00044 0.00000 -0.01686 -0.01815 2.05038 A80 2.29427 -0.00003 0.00000 0.02702 0.02356 2.31783 A81 1.59734 -0.00038 0.00000 -0.07328 -0.07193 1.52541 A82 1.26590 0.00022 0.00000 0.00442 0.00594 1.27183 A83 1.87919 0.00007 0.00000 0.01085 0.01079 1.88998 A84 2.21099 -0.00002 0.00000 0.00618 0.00660 2.21759 A85 2.08900 0.00005 0.00000 0.00215 0.00095 2.08995 A86 1.85642 0.00016 0.00000 -0.00375 -0.00420 1.85222 A87 2.28636 0.00012 0.00000 0.00201 0.00218 2.28855 A88 2.14018 -0.00028 0.00000 0.00206 0.00222 2.14241 A89 1.93630 -0.00052 0.00000 -0.00179 -0.00118 1.93512 D1 -0.64515 0.00015 0.00000 0.05049 0.05050 -0.59465 D2 2.92907 0.00023 0.00000 0.03715 0.03621 2.96528 D3 0.74233 0.00044 0.00000 0.04532 0.04545 0.78778 D4 1.12093 0.00038 0.00000 0.07019 0.06891 1.18984 D5 1.55002 0.00028 0.00000 0.06291 0.06140 1.61142 D6 1.42177 0.00005 0.00000 0.06032 0.06097 1.48273 D7 -1.28720 0.00013 0.00000 0.04698 0.04668 -1.24052 D8 2.80925 0.00034 0.00000 0.05515 0.05592 2.86517 D9 -3.09534 0.00028 0.00000 0.08002 0.07938 -3.01596 D10 -2.66625 0.00018 0.00000 0.07274 0.07187 -2.59438 D11 -2.84368 0.00010 0.00000 0.06153 0.06222 -2.78147 D12 0.73054 0.00018 0.00000 0.04819 0.04793 0.77847 D13 -1.45620 0.00040 0.00000 0.05636 0.05717 -1.39903 D14 -1.07760 0.00033 0.00000 0.08123 0.08062 -0.99697 D15 -0.64851 0.00023 0.00000 0.07395 0.07312 -0.57539 D16 0.10354 -0.00032 0.00000 -0.05661 -0.05664 0.04690 D17 2.19046 -0.00037 0.00000 -0.07014 -0.06887 2.12160 D18 -2.05780 -0.00030 0.00000 -0.06026 -0.05962 -2.11742 D19 -0.80340 -0.00036 0.00000 -0.04248 -0.04201 -0.84541 D20 -1.93339 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0.00000 0.07859 0.07877 -1.78004 D57 -2.85185 0.00068 0.00000 0.09976 0.09978 -2.75207 D58 2.10921 0.00003 0.00000 0.01872 0.01908 2.12829 D59 -1.50757 0.00004 0.00000 0.02444 0.02306 -1.48451 D60 -1.09971 0.00016 0.00000 -0.02854 -0.02723 -1.12694 D61 -2.91731 -0.00032 0.00000 -0.09902 -0.09782 -3.01512 D62 0.48317 0.00011 0.00000 0.03523 0.03558 0.51875 D63 -1.61582 0.00018 0.00000 0.04056 0.03974 -1.57608 D64 2.64902 0.00015 0.00000 0.04227 0.04206 2.69108 D65 -3.02570 0.00017 0.00000 0.04549 0.04637 -2.97933 D66 1.15850 0.00024 0.00000 0.05082 0.05052 1.20902 D67 -0.85984 0.00021 0.00000 0.05253 0.05284 -0.80700 D68 -0.83344 0.00001 0.00000 0.02770 0.02807 -0.80537 D69 -2.93242 0.00008 0.00000 0.03303 0.03222 -2.90020 D70 1.33242 0.00005 0.00000 0.03474 0.03454 1.36696 D71 -1.63780 0.00020 0.00000 0.01798 0.01993 -1.61787 D72 2.54640 0.00027 0.00000 0.02331 0.02409 2.57049 D73 0.52806 0.00024 0.00000 0.02502 0.02641 0.55446 D74 -0.57863 -0.00016 0.00000 0.00038 0.00024 -0.57839 D75 2.80221 0.00006 0.00000 0.01368 0.01400 2.81621 D76 2.93504 -0.00016 0.00000 -0.00855 -0.00919 2.92585 D77 0.03270 0.00006 0.00000 0.00475 0.00457 0.03727 D78 1.10176 -0.00012 0.00000 0.00545 0.00460 1.10637 D79 -1.80058 0.00009 0.00000 0.01874 0.01836 -1.78222 D80 0.76266 -0.00004 0.00000 -0.01787 -0.01810 0.74456 D81 -2.13968 0.00017 0.00000 -0.00457 -0.00435 -2.14403 D82 1.07438 -0.00003 0.00000 0.04470 0.04401 1.11839 D83 -1.82797 0.00019 0.00000 0.05800 0.05776 -1.77020 D84 -0.96654 0.00036 0.00000 -0.00328 -0.00360 -0.97014 D85 -2.51341 0.00024 0.00000 -0.01078 -0.01091 -2.52431 D86 1.08370 -0.00030 0.00000 -0.07842 -0.07772 1.00598 D87 1.13362 0.00030 0.00000 0.02257 0.02261 1.15624 D88 1.72483 -0.00020 0.00000 0.00858 0.00874 1.73357 D89 1.14033 0.00024 0.00000 0.02760 0.02746 1.16779 D90 2.71593 -0.00029 0.00000 -0.05172 -0.05130 2.66464 D91 0.03455 0.00006 0.00000 -0.01138 -0.01088 0.02367 D92 -1.00977 0.00053 0.00000 0.02250 0.02244 -0.98733 D93 -0.41856 0.00002 0.00000 0.00852 0.00856 -0.41000 D94 -1.00306 0.00047 0.00000 0.02753 0.02728 -0.97577 D95 0.57254 -0.00007 0.00000 -0.05178 -0.05147 0.52107 D96 -2.10884 0.00028 0.00000 -0.01144 -0.01106 -2.11990 D97 -3.07825 0.00024 0.00000 0.00153 0.00141 -3.07684 D98 -2.48704 -0.00026 0.00000 -0.01246 -0.01247 -2.49951 D99 -3.07154 0.00018 0.00000 0.00656 0.00626 -3.06528 D100 -1.49594 -0.00035 0.00000 -0.07275 -0.07250 -1.56844 D101 2.10586 -0.00001 0.00000 -0.03241 -0.03208 2.07378 D102 2.49610 0.00067 0.00000 0.09627 0.09615 2.59225 D103 3.08730 0.00017 0.00000 0.08229 0.08227 -3.11361 D104 2.50280 0.00061 0.00000 0.10130 0.10100 2.60380 D105 -2.20478 0.00008 0.00000 0.02199 0.02224 -2.18254 D106 1.39702 0.00043 0.00000 0.06233 0.06266 1.45968 D107 0.43923 0.00014 0.00000 0.02072 0.02056 0.45978 D108 2.54268 0.00006 0.00000 0.02796 0.02821 2.57090 D109 2.12683 -0.00056 0.00000 -0.06985 -0.07090 2.05594 D110 0.07780 -0.00018 0.00000 -0.03123 -0.03037 0.04744 D111 -2.12481 -0.00036 0.00000 -0.05874 -0.05797 -2.18278 D112 -2.29023 0.00050 0.00000 0.11376 0.11382 -2.17641 D113 -0.18677 0.00043 0.00000 0.12101 0.12148 -0.06529 D114 -0.60262 -0.00019 0.00000 0.02319 0.02237 -0.58025 D115 -2.65165 0.00019 0.00000 0.06181 0.06290 -2.58876 D116 1.42892 0.00000 0.00000 0.03430 0.03529 1.46421 D117 0.00543 0.00009 0.00000 -0.00748 -0.00731 -0.00188 D118 2.90899 -0.00013 0.00000 -0.02048 -0.02074 2.88824 D119 -2.89009 0.00005 0.00000 -0.00352 -0.00296 -2.89305 D120 0.01347 -0.00016 0.00000 -0.01653 -0.01639 -0.00292 D121 -0.83640 0.00007 0.00000 0.02461 0.02493 -0.81147 D122 2.06716 -0.00014 0.00000 0.01161 0.01149 2.07865 D123 2.55112 0.00004 0.00000 0.00411 0.00401 2.55512 D124 -1.44190 0.00020 0.00000 0.03073 0.03053 -1.41137 D125 2.24896 -0.00018 0.00000 -0.05553 -0.05528 2.19367 D126 0.37492 -0.00019 0.00000 -0.06984 -0.06966 0.30526 D127 -1.67063 -0.00029 0.00000 -0.07051 -0.06999 -1.74062 D128 0.40442 0.00016 0.00000 -0.00720 -0.00738 0.39704 D129 2.69459 0.00032 0.00000 0.01943 0.01915 2.71374 D130 0.10226 -0.00005 0.00000 -0.06684 -0.06667 0.03559 D131 -1.77178 -0.00007 0.00000 -0.08114 -0.08105 -1.85283 D132 2.46586 -0.00017 0.00000 -0.08182 -0.08138 2.38448 D133 -0.78180 0.00021 0.00000 0.02689 0.02523 -0.75657 D134 -1.81376 0.00012 0.00000 0.00058 0.00176 -1.81199 D135 -1.85612 0.00047 0.00000 0.05370 0.05514 -1.80098 D136 -2.32830 0.00089 0.00000 0.05537 0.05742 -2.27088 D137 -2.17084 0.00015 0.00000 -0.01227 -0.01046 -2.18130 D138 0.08080 0.00018 0.00000 0.00286 0.00270 0.08350 D139 2.84848 0.00017 0.00000 0.00712 0.00707 2.85554 D140 2.34437 0.00007 0.00000 0.02652 0.02434 2.36870 D141 1.31241 -0.00002 0.00000 0.00020 0.00087 1.31327 D142 1.27004 0.00033 0.00000 0.05332 0.05424 1.32429 D143 0.79787 0.00075 0.00000 0.05499 0.05652 0.85439 D144 0.95533 0.00001 0.00000 -0.01265 -0.01136 0.94397 D145 -3.07622 0.00003 0.00000 0.00248 0.00180 -3.07441 D146 -0.30854 0.00002 0.00000 0.00674 0.00617 -0.30237 D147 -0.11010 -0.00022 0.00000 -0.01972 -0.01908 -0.12917 D148 3.04511 -0.00010 0.00000 -0.01934 -0.01824 3.02688 D149 0.87927 -0.00018 0.00000 0.03412 0.03256 0.91183 D150 0.34481 0.00053 0.00000 0.10655 0.10762 0.45243 D151 2.23977 0.00001 0.00000 0.02671 0.02678 2.26655 D152 -1.38511 0.00023 0.00000 0.06897 0.06915 -1.31595 D153 1.25216 -0.00051 0.00000 0.02745 0.02641 1.27857 D154 0.71770 0.00020 0.00000 0.09988 0.10147 0.81917 D155 2.61266 -0.00031 0.00000 0.02004 0.02063 2.63329 D156 -1.01222 -0.00010 0.00000 0.06229 0.06300 -0.94921 D157 0.21393 0.00039 0.00000 0.09879 0.09739 0.31132 D158 -0.32053 0.00110 0.00000 0.17122 0.17245 -0.14808 D159 1.57444 0.00058 0.00000 0.09138 0.09160 1.66604 D160 -2.05044 0.00080 0.00000 0.13363 0.13398 -1.91646 D161 -1.38412 -0.00022 0.00000 0.02082 0.01888 -1.36524 D162 -1.91858 0.00049 0.00000 0.09325 0.09393 -1.82465 D163 -0.02361 -0.00003 0.00000 0.01341 0.01309 -0.01052 D164 2.63469 0.00019 0.00000 0.05566 0.05547 2.69016 D165 2.15599 -0.00020 0.00000 0.02086 0.01905 2.17504 D166 1.62153 0.00051 0.00000 0.09329 0.09411 1.71564 D167 -2.76669 0.00000 0.00000 0.01345 0.01327 -2.75342 D168 -0.10838 0.00021 0.00000 0.05571 0.05564 -0.05274 D169 1.90311 -0.00007 0.00000 -0.01853 -0.01968 1.88342 D170 -1.21570 -0.00039 0.00000 -0.03505 -0.03643 -1.25213 D171 0.81129 0.00020 0.00000 -0.00618 -0.00482 0.80647 D172 -2.30752 -0.00011 0.00000 -0.02271 -0.02156 -2.32909 D173 1.51963 0.00017 0.00000 -0.04384 -0.04306 1.47656 D174 -1.59919 -0.00015 0.00000 -0.06036 -0.05981 -1.65899 D175 2.30846 -0.00031 0.00000 -0.02570 -0.02697 2.28149 D176 -0.81035 -0.00062 0.00000 -0.04223 -0.04372 -0.85407 D177 -0.04260 -0.00011 0.00000 -0.02468 -0.02398 -0.06658 D178 3.12177 -0.00042 0.00000 -0.04120 -0.04072 3.08105 D179 -2.74081 -0.00028 0.00000 -0.06452 -0.06428 -2.80510 D180 0.42356 -0.00060 0.00000 -0.08104 -0.08103 0.34253 D181 0.09658 0.00019 0.00000 0.02704 0.02611 0.12269 D182 -3.06542 0.00047 0.00000 0.04186 0.04112 -3.02431 Item Value Threshold Converged? Maximum Force 0.002314 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.242107 0.001800 NO RMS Displacement 0.042908 0.001200 NO Predicted change in Energy=-2.722206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794722 -0.263107 -0.394700 2 6 0 -0.355491 0.120002 -0.094102 3 6 0 -1.962143 2.291158 -0.474554 4 6 0 -2.726476 0.979918 -0.576378 5 1 0 -1.775526 -0.821410 -1.325000 6 1 0 -2.178870 -0.932620 0.363915 7 1 0 -3.179885 0.946521 -1.561538 8 1 0 -3.541741 0.964024 0.136421 9 6 0 0.184504 1.253035 -0.653812 10 1 0 1.249386 1.359130 -0.720186 11 6 0 -0.643155 2.367852 -0.847178 12 1 0 -0.200552 3.321317 -1.058028 13 1 0 -2.544252 3.196343 -0.433570 14 1 0 0.292013 -0.687361 0.206407 15 6 0 -0.888251 3.251014 1.923790 16 6 0 -1.658980 1.997441 1.767372 17 6 0 -0.787535 0.942449 1.907440 18 6 0 0.570040 1.488711 2.143181 19 8 0 0.452677 2.871972 2.044019 20 1 0 -2.714106 1.981903 1.913988 21 1 0 -1.023284 -0.049725 2.228712 22 8 0 -1.231634 4.394155 1.940378 23 8 0 1.606987 0.943368 2.370721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519380 0.000000 3 C 2.560992 2.727635 0.000000 4 C 1.564061 2.567804 1.521159 0.000000 5 H 1.085140 2.101872 3.232053 2.170144 0.000000 6 H 1.082272 2.154647 3.338075 2.200415 1.739968 7 H 2.177932 3.288419 2.114823 1.085005 2.270188 8 H 2.200004 3.304195 2.151676 1.083047 2.905691 9 C 2.506623 1.374276 2.391219 2.924790 2.931814 10 H 3.464706 2.122039 3.353048 3.996494 3.777651 11 C 2.907368 2.388034 1.372756 2.517920 3.417890 12 H 3.978628 3.346876 2.122468 3.477705 4.440046 13 H 3.539929 3.790750 1.076982 2.228483 4.186636 14 H 2.212641 1.077683 3.796906 3.536078 2.576411 15 C 4.306522 3.762839 2.797610 3.845489 5.284556 16 C 3.130984 2.947702 2.281318 2.769127 4.185961 17 C 2.787048 2.206638 2.978693 3.151229 3.812610 18 C 3.886104 2.781260 3.729398 4.303707 4.781906 19 O 4.563647 3.577434 3.537218 4.533582 5.473230 20 H 3.348937 3.614162 2.523137 2.684408 4.385264 21 H 2.742797 2.422853 3.697139 3.439412 3.713521 22 O 5.240204 4.814054 3.284529 4.497290 6.177429 23 O 4.546950 3.256471 4.759288 5.240766 5.311704 6 7 8 9 10 6 H 0.000000 7 H 2.870639 0.000000 8 H 2.346578 1.736177 0.000000 9 C 3.376151 3.498147 3.820066 0.000000 10 H 4.263840 4.527313 4.883112 1.072210 0.000000 11 C 3.836441 2.994242 3.367492 1.401866 2.148339 12 H 4.902208 3.843124 4.259940 2.142301 2.463055 13 H 4.221116 2.595773 2.510602 3.357240 4.224830 14 H 2.488016 4.224840 4.174882 2.125245 2.441979 15 C 4.647763 4.765478 3.932686 3.433185 3.890929 16 C 3.290173 3.807785 2.696803 3.132843 3.879946 17 C 2.798958 4.213924 3.274542 2.757051 3.350684 18 C 4.072486 5.299136 4.605337 2.833258 2.945704 19 O 4.921657 5.468355 4.820225 3.157715 3.250272 20 H 3.344197 3.656261 2.209254 3.940404 4.799582 21 H 2.364815 4.473190 3.427535 3.385982 3.980691 22 O 5.635337 5.286328 4.511834 4.312992 4.737662 23 O 4.677533 6.194902 5.612658 3.356658 3.139179 11 12 13 14 15 11 C 0.000000 12 H 1.072125 0.000000 13 H 2.114625 2.428681 0.000000 14 H 3.364358 4.232129 4.851507 0.000000 15 C 2.918615 3.060900 2.881401 4.455696 0.000000 16 C 2.829307 3.444205 2.658048 3.667580 1.479843 17 C 3.104922 3.846760 3.694105 2.591373 2.310819 18 C 3.344694 3.768288 4.387991 2.926377 2.297925 19 O 3.132731 3.201767 3.901954 4.008925 1.398648 20 H 3.473015 4.116413 2.648536 4.367786 2.223619 21 H 3.930684 4.779484 4.465203 2.495256 3.317543 22 O 3.496095 3.347319 2.965357 5.581214 1.193716 23 O 4.176981 4.547325 5.492971 3.012091 3.428002 16 17 18 19 20 16 C 0.000000 17 C 1.375515 0.000000 18 C 2.317017 1.482224 0.000000 19 O 2.302267 2.297790 1.391768 0.000000 20 H 1.065377 2.189105 3.328871 3.292057 0.000000 21 H 2.192677 1.069207 2.216480 3.278549 2.661849 22 O 2.440654 3.480313 3.424728 2.272595 2.831497 23 O 3.484485 2.438927 1.193496 2.271273 4.467550 21 22 23 21 H 0.000000 22 O 4.458095 0.000000 23 O 2.815089 4.488975 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 -2.395378 0.703834 -0.574453 2 6 0 -1.287821 1.363474 0.229729 3 6 0 -1.239826 -1.357617 0.412359 4 6 0 -2.347953 -0.857831 -0.502076 5 1 0 -3.331435 1.043023 -0.142854 6 1 0 -2.380868 1.048697 -1.600207 7 1 0 -3.286874 -1.226365 -0.102270 8 1 0 -2.244509 -1.291285 -1.489198 9 6 0 -0.850146 0.786105 1.397513 10 1 0 -0.326191 1.378746 2.121311 11 6 0 -0.825400 -0.612598 1.488303 12 1 0 -0.277537 -1.078485 2.283443 13 1 0 -1.035022 -2.414899 0.402297 14 1 0 -1.168072 2.424149 0.081304 15 6 0 1.476416 -1.148893 -0.224105 16 6 0 0.355506 -0.702905 -1.081188 17 6 0 0.344379 0.672561 -1.084734 18 6 0 1.448703 1.148857 -0.218363 19 8 0 2.021692 0.009503 0.338929 20 1 0 -0.060688 -1.349814 -1.818290 21 1 0 -0.043920 1.311808 -1.848794 22 8 0 1.900384 -2.237494 0.021165 23 8 0 1.838452 2.251054 0.021825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2283491 0.8889615 0.6690595 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 822.4051691920 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) = -605.609591656 A.U. after 14 cycles Convg = 0.6602D-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 -0.000687897 0.001784436 -0.001132336 2 6 0.001356899 -0.000065595 -0.002248187 3 6 0.002489070 0.000569707 0.000886267 4 6 0.000616740 0.000991259 0.001189040 5 1 -0.000358438 -0.000112880 0.000145666 6 1 -0.000088810 0.000684127 0.000145321 7 1 0.001247959 -0.000559485 -0.000562014 8 1 0.000800513 -0.000490871 -0.001290827 9 6 -0.004094695 -0.001410699 0.001622948 10 1 -0.000216514 0.000769972 -0.000220456 11 6 -0.002472182 -0.003068901 0.003062520 12 1 -0.000085219 0.000026398 -0.000042085 13 1 0.000303535 -0.002536196 -0.000544736 14 1 -0.000237140 0.003091631 -0.000831691 15 6 -0.000128476 0.002379084 -0.002193507 16 6 0.007833034 -0.003616462 0.001725919 17 6 -0.006272099 -0.000081414 0.001721837 18 6 0.001779023 0.000599865 0.001596559 19 8 -0.000363847 0.000100581 -0.000938172 20 1 0.001034796 0.000425484 -0.000730597 21 1 -0.000437232 0.002568237 -0.001299374 22 8 0.001121097 -0.003872593 0.000627328 23 8 -0.003140118 0.001824314 -0.000689423 ------------------------------------------------------------------- Cartesian Forces: Max 0.007833034 RMS 0.001975654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004182462 RMS 0.000701363 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 --- -0.02586 0.00057 0.00123 0.00312 0.00398 Eigenvalues --- 0.00420 0.00487 0.00641 0.00821 0.00948 Eigenvalues --- 0.01085 0.01095 0.01141 0.01297 0.01460 Eigenvalues --- 0.01640 0.01870 0.02048 0.02111 0.02268 Eigenvalues --- 0.02299 0.02694 0.02858 0.02953 0.03468 Eigenvalues --- 0.03527 0.03676 0.03780 0.04311 0.05170 Eigenvalues --- 0.05529 0.06458 0.06551 0.07769 0.09154 Eigenvalues --- 0.11175 0.12374 0.12968 0.13313 0.16204 Eigenvalues --- 0.18083 0.19852 0.20906 0.22247 0.24049 Eigenvalues --- 0.24478 0.25300 0.26031 0.26489 0.27336 Eigenvalues --- 0.28389 0.28813 0.29653 0.30139 0.36843 Eigenvalues --- 0.39877 0.40199 0.40470 0.40564 0.40653 Eigenvalues --- 0.42022 0.63639 0.66948 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R7 R24 1 -0.34810 -0.28690 -0.23903 -0.21139 -0.20873 R14 R9 R15 R22 R18 1 -0.20298 -0.19584 -0.18161 -0.14873 -0.12278 RFO step: Lambda0=8.131831684D-05 Lambda=-1.79358287D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.02464533 RMS(Int)= 0.00142340 Iteration 2 RMS(Cart)= 0.00052281 RMS(Int)= 0.00069569 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00069566 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00069566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87121 -0.00075 0.00000 -0.00501 -0.00457 2.86664 R2 2.95565 -0.00254 0.00000 -0.01311 -0.01283 2.94282 R3 2.05062 -0.00007 0.00000 -0.00025 -0.00025 2.05037 R4 2.04520 -0.00029 0.00000 -0.00073 -0.00073 2.04447 R5 2.59701 -0.00268 0.00000 -0.00724 -0.00731 2.58969 R6 2.03653 -0.00191 0.00000 -0.01208 -0.01202 2.02451 R7 5.57035 -0.00236 0.00000 -0.00006 -0.00150 5.56885 R8 4.16994 0.00105 0.00000 0.04101 0.04073 4.21068 R9 4.57853 0.00037 0.00000 0.04883 0.04940 4.62793 R10 2.87457 -0.00145 0.00000 -0.00555 -0.00347 2.87110 R11 2.59413 -0.00389 0.00000 -0.00299 -0.00289 2.59124 R12 2.03520 -0.00179 0.00000 -0.00652 -0.00662 2.02858 R13 4.31107 0.00001 0.00000 -0.11692 -0.11736 4.19371 R14 5.62891 -0.00215 0.00000 -0.06812 -0.06891 5.56001 R15 4.76804 -0.00052 0.00000 -0.13038 -0.13056 4.63748 R16 2.05036 0.00001 0.00000 -0.00013 -0.00013 2.05023 R17 2.04666 -0.00074 0.00000 0.00431 0.00553 2.05220 R18 5.23289 -0.00010 0.00000 0.01261 0.01155 5.24444 R19 5.09622 0.00024 0.00000 0.11426 0.11506 5.21128 R20 2.02618 -0.00013 0.00000 0.00009 0.00009 2.02627 R21 2.64914 -0.00199 0.00000 -0.01402 -0.01394 2.63520 R22 5.21007 -0.00128 0.00000 -0.00013 -0.00059 5.20949 R23 2.02602 0.00000 0.00000 0.00021 0.00021 2.02623 R24 5.02298 -0.00037 0.00000 -0.10923 -0.10837 4.91461 R25 4.89699 -0.00009 0.00000 0.03777 0.03790 4.93488 R26 2.79650 -0.00057 0.00000 -0.00124 -0.00138 2.79511 R27 2.64306 -0.00203 0.00000 -0.01285 -0.01289 2.63018 R28 2.25580 -0.00402 0.00000 -0.00222 -0.00222 2.25357 R29 2.59935 -0.00418 0.00000 -0.00836 -0.00844 2.59091 R30 2.01327 -0.00046 0.00000 0.00071 0.00159 2.01486 R31 2.80100 0.00037 0.00000 0.00118 0.00129 2.80228 R32 2.02051 -0.00219 0.00000 -0.01370 -0.01371 2.00680 R33 2.63006 -0.00140 0.00000 0.00159 0.00171 2.63177 R34 2.25538 -0.00369 0.00000 -0.00216 -0.00216 2.25322 A1 1.96805 -0.00019 0.00000 -0.00420 -0.00417 1.96388 A2 1.85728 0.00020 0.00000 0.00671 0.00621 1.86349 A3 1.93214 0.00016 0.00000 -0.00334 -0.00294 1.92920 A4 1.89637 -0.00003 0.00000 0.00770 0.00796 1.90433 A5 1.94079 -0.00012 0.00000 -0.00597 -0.00632 1.93447 A6 1.86390 0.00001 0.00000 0.00025 0.00030 1.86420 A7 2.09383 -0.00041 0.00000 0.00435 0.00423 2.09806 A8 2.02128 0.00016 0.00000 0.01300 0.01311 2.03440 A9 1.43705 0.00038 0.00000 0.00656 0.00647 1.44352 A10 1.65888 -0.00002 0.00000 -0.00707 -0.00721 1.65167 A11 1.48161 0.00021 0.00000 -0.01490 -0.01481 1.46679 A12 2.08879 0.00038 0.00000 -0.00931 -0.00952 2.07927 A13 1.47650 -0.00028 0.00000 -0.02799 -0.02793 1.44857 A14 2.16098 -0.00080 0.00000 -0.02120 -0.02149 2.13949 A15 2.17336 -0.00055 0.00000 0.00598 0.00567 2.17903 A16 1.41597 0.00040 0.00000 0.02309 0.02324 1.43920 A17 0.81936 -0.00091 0.00000 -0.00507 -0.00499 0.81437 A18 2.10921 -0.00029 0.00000 -0.01198 -0.01239 2.09682 A19 2.04369 -0.00003 0.00000 0.00118 0.00101 2.04470 A20 1.43172 0.00030 0.00000 0.02330 0.02334 1.45505 A21 1.37756 0.00037 0.00000 0.05841 0.05864 1.43621 A22 2.07453 0.00025 0.00000 -0.00295 -0.00325 2.07129 A23 1.71759 -0.00045 0.00000 -0.00935 -0.00998 1.70761 A24 1.43384 0.00005 0.00000 0.00568 0.00559 1.43943 A25 2.15336 -0.00050 0.00000 0.00299 0.00232 2.15567 A26 2.16913 -0.00030 0.00000 0.00425 0.00450 2.17363 A27 1.47656 0.00029 0.00000 -0.02200 -0.02166 1.45490 A28 0.80239 -0.00069 0.00000 0.01366 0.01398 0.81636 A29 1.95839 0.00022 0.00000 0.00474 0.00395 1.96234 A30 1.90705 -0.00038 0.00000 -0.00088 -0.00329 1.90376 A31 1.93941 -0.00021 0.00000 -0.00775 -0.00789 1.93152 A32 1.53485 -0.00002 0.00000 0.00419 0.00395 1.53880 A33 1.87264 0.00030 0.00000 -0.00655 -0.00678 1.86587 A34 1.92498 0.00014 0.00000 0.00730 0.00816 1.93315 A35 1.85726 -0.00007 0.00000 0.00299 0.00584 1.86310 A36 2.79609 0.00044 0.00000 -0.03001 -0.03219 2.76390 A37 2.09098 -0.00015 0.00000 0.00594 0.00575 2.09672 A38 2.07126 0.00015 0.00000 0.00214 0.00225 2.07351 A39 2.09340 0.00003 0.00000 -0.00736 -0.00728 2.08612 A40 2.00293 -0.00009 0.00000 0.01095 0.01103 2.01396 A41 1.58037 -0.00041 0.00000 -0.01769 -0.01792 1.56244 A42 2.07762 0.00067 0.00000 -0.00205 -0.00186 2.07576 A43 2.09408 -0.00037 0.00000 0.00116 0.00100 2.09508 A44 2.08359 -0.00022 0.00000 0.00277 0.00273 2.08632 A45 1.85338 0.00076 0.00000 -0.00166 -0.00200 1.85139 A46 2.29543 -0.00033 0.00000 -0.00346 -0.00329 2.29214 A47 2.13426 -0.00043 0.00000 0.00518 0.00535 2.13961 A48 1.07034 -0.00042 0.00000 0.00452 0.00479 1.07513 A49 0.92972 -0.00038 0.00000 -0.00557 -0.00519 0.92453 A50 1.24796 -0.00048 0.00000 -0.01118 -0.01080 1.23716 A51 1.48234 -0.00079 0.00000 0.01273 0.01303 1.49537 A52 1.95624 -0.00007 0.00000 -0.02941 -0.02973 1.92652 A53 2.11247 -0.00020 0.00000 0.02462 0.02443 2.13689 A54 0.87920 -0.00043 0.00000 -0.00654 -0.00704 0.87216 A55 1.63486 -0.00015 0.00000 -0.01591 -0.01567 1.61919 A56 0.84533 -0.00055 0.00000 0.00553 0.00566 0.85098 A57 2.21618 -0.00048 0.00000 -0.01991 -0.02041 2.19577 A58 1.61940 0.00022 0.00000 -0.00282 -0.00249 1.61692 A59 1.29671 0.00006 0.00000 0.01633 0.01631 1.31302 A60 0.97587 -0.00050 0.00000 0.00051 0.00029 0.97616 A61 2.42210 -0.00047 0.00000 -0.00128 -0.00278 2.41932 A62 1.78235 -0.00004 0.00000 -0.02018 -0.01979 1.76256 A63 0.90995 0.00022 0.00000 0.02411 0.02458 0.93453 A64 1.44940 0.00002 0.00000 -0.00656 -0.00605 1.44335 A65 2.26694 0.00001 0.00000 0.03236 0.03225 2.29919 A66 1.35992 -0.00002 0.00000 -0.03212 -0.03223 1.32768 A67 1.88492 0.00039 0.00000 0.00620 0.00667 1.89159 A68 2.11019 -0.00010 0.00000 -0.00959 -0.00948 2.10071 A69 2.21711 -0.00029 0.00000 0.00566 0.00497 2.22207 A70 1.07084 -0.00053 0.00000 0.00439 0.00453 1.07537 A71 1.67327 -0.00003 0.00000 -0.02794 -0.02822 1.64505 A72 0.85679 -0.00055 0.00000 0.00327 0.00340 0.86020 A73 1.49485 -0.00094 0.00000 -0.00218 -0.00202 1.49283 A74 1.89810 -0.00036 0.00000 -0.00425 -0.00438 1.89372 A75 2.18157 -0.00012 0.00000 -0.01422 -0.01419 2.16738 A76 0.81505 -0.00064 0.00000 -0.00855 -0.00856 0.80650 A77 1.61317 -0.00027 0.00000 -0.02913 -0.02940 1.58377 A78 1.35238 0.00026 0.00000 -0.02113 -0.02131 1.33107 A79 2.05038 -0.00020 0.00000 0.01166 0.01186 2.06224 A80 2.31783 -0.00060 0.00000 -0.02242 -0.02351 2.29432 A81 1.52541 0.00021 0.00000 -0.03261 -0.03286 1.49255 A82 1.27183 0.00047 0.00000 0.02647 0.02688 1.29872 A83 1.88998 -0.00062 0.00000 -0.00801 -0.00850 1.88148 A84 2.21759 0.00032 0.00000 0.00582 0.00565 2.22324 A85 2.08995 0.00034 0.00000 0.01721 0.01727 2.10722 A86 1.85222 0.00080 0.00000 0.00197 0.00199 1.85421 A87 2.28855 -0.00023 0.00000 0.00207 0.00204 2.29058 A88 2.14241 -0.00057 0.00000 -0.00408 -0.00411 2.13829 A89 1.93512 -0.00136 0.00000 -0.00266 -0.00283 1.93229 D1 -0.59465 0.00037 0.00000 0.02934 0.02931 -0.56535 D2 2.96528 -0.00004 0.00000 0.01145 0.01132 2.97660 D3 0.78778 0.00037 0.00000 -0.00075 -0.00081 0.78697 D4 1.18984 -0.00005 0.00000 0.00807 0.00784 1.19768 D5 1.61142 -0.00057 0.00000 -0.00434 -0.00459 1.60683 D6 1.48273 0.00035 0.00000 0.04069 0.04069 1.52342 D7 -1.24052 -0.00006 0.00000 0.02281 0.02270 -1.21782 D8 2.86517 0.00034 0.00000 0.01060 0.01057 2.87574 D9 -3.01596 -0.00007 0.00000 0.01942 0.01922 -2.99674 D10 -2.59438 -0.00060 0.00000 0.00701 0.00679 -2.58759 D11 -2.78147 0.00055 0.00000 0.04306 0.04302 -2.73844 D12 0.77847 0.00014 0.00000 0.02517 0.02503 0.80350 D13 -1.39903 0.00054 0.00000 0.01296 0.01290 -1.38613 D14 -0.99697 0.00013 0.00000 0.02178 0.02156 -0.97541 D15 -0.57539 -0.00040 0.00000 0.00937 0.00913 -0.56627 D16 0.04690 -0.00008 0.00000 -0.04748 -0.04740 -0.00050 D17 2.12160 0.00018 0.00000 -0.05327 -0.05556 2.06604 D18 -2.11742 -0.00027 0.00000 -0.05472 -0.05506 -2.17248 D19 -0.84541 -0.00001 0.00000 0.00274 0.00289 -0.84252 D20 -2.00762 -0.00019 0.00000 -0.05828 -0.05779 -2.06541 D21 0.06708 0.00007 0.00000 -0.06407 -0.06595 0.00113 D22 2.11125 -0.00038 0.00000 -0.06553 -0.06545 2.04580 D23 -2.89993 -0.00012 0.00000 -0.00806 -0.00750 -2.90743 D24 2.22901 -0.00011 0.00000 -0.05983 -0.05932 2.16969 D25 -1.97948 0.00015 0.00000 -0.06562 -0.06748 -2.04696 D26 0.06469 -0.00030 0.00000 -0.06707 -0.06698 -0.00229 D27 1.33670 -0.00004 0.00000 -0.00961 -0.00903 1.32767 D28 -2.78795 0.00000 0.00000 0.00102 0.00106 -2.78689 D29 0.60372 -0.00014 0.00000 -0.00112 -0.00110 0.60262 D30 -0.08083 0.00036 0.00000 0.02507 0.02501 -0.05582 D31 -2.97235 0.00022 0.00000 0.02293 0.02285 -2.94950 D32 2.13514 -0.00036 0.00000 0.01133 0.01167 2.14681 D33 -0.75638 -0.00050 0.00000 0.00920 0.00951 -0.74687 D34 1.65886 0.00066 0.00000 0.03521 0.03501 1.69387 D35 -1.23266 0.00053 0.00000 0.03308 0.03285 -1.19981 D36 -1.15424 0.00027 0.00000 0.00790 0.00835 -1.14589 D37 -0.47869 0.00006 0.00000 0.00087 0.00090 -0.47780 D38 -0.20654 0.00000 0.00000 0.00521 0.00479 -0.20176 D39 -1.17857 0.00032 0.00000 0.01040 0.01057 -1.16799 D40 -2.58139 0.00062 0.00000 0.00745 0.00740 -2.57399 D41 0.08899 -0.00018 0.00000 -0.02670 -0.02679 0.06220 D42 0.96222 -0.00016 0.00000 0.01712 0.01752 0.97975 D43 1.63777 -0.00037 0.00000 0.01009 0.01007 1.64784 D44 1.90992 -0.00043 0.00000 0.01443 0.01396 1.92388 D45 0.93789 -0.00012 0.00000 0.01962 0.01975 0.95764 D46 -0.46493 0.00019 0.00000 0.01667 0.01658 -0.44835 D47 2.20545 -0.00061 0.00000 -0.01749 -0.01762 2.18784 D48 3.10179 -0.00008 0.00000 -0.01379 -0.01355 3.08824 D49 -2.50585 -0.00030 0.00000 -0.02082 -0.02100 -2.52685 D50 -2.23370 -0.00035 0.00000 -0.01648 -0.01711 -2.25081 D51 3.07746 -0.00004 0.00000 -0.01129 -0.01133 3.06614 D52 1.67464 0.00027 0.00000 -0.01424 -0.01450 1.66014 D53 -1.93816 -0.00053 0.00000 -0.04839 -0.04869 -1.98686 D54 -2.72774 0.00020 0.00000 0.03384 0.03420 -2.69354 D55 -2.05219 -0.00001 0.00000 0.02680 0.02675 -2.02544 D56 -1.78004 -0.00007 0.00000 0.03115 0.03064 -1.74940 D57 -2.75207 0.00025 0.00000 0.03634 0.03643 -2.71564 D58 2.12829 0.00056 0.00000 0.03339 0.03325 2.16155 D59 -1.48451 -0.00024 0.00000 -0.00077 -0.00094 -1.48545 D60 -1.12694 0.00004 0.00000 -0.00107 -0.00112 -1.12806 D61 -3.01512 0.00039 0.00000 -0.01103 -0.01106 -3.02618 D62 0.51875 -0.00018 0.00000 0.04487 0.04455 0.56329 D63 -1.57608 -0.00003 0.00000 0.04740 0.05067 -1.52541 D64 2.69108 -0.00019 0.00000 0.04370 0.04330 2.73438 D65 -2.97933 -0.00032 0.00000 0.00207 0.00183 -2.97751 D66 1.20902 -0.00017 0.00000 0.00460 0.00795 1.21697 D67 -0.80700 -0.00033 0.00000 0.00089 0.00058 -0.80642 D68 -0.80537 -0.00051 0.00000 0.01935 0.01967 -0.78570 D69 -2.90020 -0.00036 0.00000 0.02188 0.02580 -2.87440 D70 1.36696 -0.00052 0.00000 0.01817 0.01843 1.38539 D71 -1.61787 0.00024 0.00000 0.00905 0.00919 -1.60868 D72 2.57049 0.00038 0.00000 0.01159 0.01532 2.58581 D73 0.55446 0.00023 0.00000 0.00788 0.00794 0.56241 D74 -0.57839 0.00014 0.00000 -0.01869 -0.01825 -0.59664 D75 2.81621 -0.00016 0.00000 -0.02743 -0.02710 2.78912 D76 2.92585 0.00035 0.00000 0.02408 0.02430 2.95016 D77 0.03727 0.00005 0.00000 0.01534 0.01546 0.05272 D78 1.10637 0.00016 0.00000 0.02971 0.02955 1.13592 D79 -1.78222 -0.00014 0.00000 0.02097 0.02071 -1.76151 D80 0.74456 0.00062 0.00000 0.01651 0.01658 0.76114 D81 -2.14403 0.00031 0.00000 0.00777 0.00773 -2.13629 D82 1.11839 0.00009 0.00000 0.05510 0.05545 1.17383 D83 -1.77020 -0.00021 0.00000 0.04636 0.04660 -1.72360 D84 -0.97014 0.00017 0.00000 -0.01254 -0.01203 -0.98218 D85 -2.52431 0.00027 0.00000 0.00337 0.00338 -2.52094 D86 1.00598 0.00024 0.00000 -0.03812 -0.03815 0.96783 D87 1.15624 -0.00014 0.00000 -0.02192 -0.02163 1.13460 D88 1.73357 -0.00050 0.00000 -0.02461 -0.02442 1.70915 D89 1.16779 -0.00010 0.00000 -0.01646 -0.01619 1.15160 D90 2.66464 -0.00017 0.00000 -0.05138 -0.05128 2.61336 D91 0.02367 0.00001 0.00000 -0.05444 -0.05426 -0.03059 D92 -0.98733 0.00025 0.00000 -0.00207 -0.00186 -0.98919 D93 -0.41000 -0.00012 0.00000 -0.00476 -0.00464 -0.41464 D94 -0.97577 0.00029 0.00000 0.00339 0.00358 -0.97219 D95 0.52107 0.00022 0.00000 -0.03153 -0.03150 0.48957 D96 -2.11990 0.00040 0.00000 -0.03459 -0.03448 -2.15438 D97 -3.07684 -0.00003 0.00000 -0.00343 -0.00289 -3.07972 D98 -2.49951 -0.00039 0.00000 -0.00612 -0.00567 -2.50518 D99 -3.06528 0.00001 0.00000 0.00203 0.00256 -3.06273 D100 -1.56844 -0.00006 0.00000 -0.03289 -0.03253 -1.60097 D101 2.07378 0.00013 0.00000 -0.03595 -0.03551 2.03826 D102 2.59225 0.00010 0.00000 0.03690 0.03696 2.62921 D103 -3.11361 -0.00027 0.00000 0.03421 0.03417 -3.07943 D104 2.60380 0.00014 0.00000 0.04236 0.04240 2.64620 D105 -2.18254 0.00007 0.00000 0.00744 0.00732 -2.17522 D106 1.45968 0.00025 0.00000 0.00438 0.00433 1.46401 D107 0.45978 0.00027 0.00000 0.00087 0.00086 0.46064 D108 2.57090 0.00008 0.00000 0.02603 0.02602 2.59691 D109 2.05594 0.00024 0.00000 -0.03133 -0.03079 2.02515 D110 0.04744 -0.00026 0.00000 -0.02899 -0.02931 0.01813 D111 -2.18278 0.00012 0.00000 -0.03328 -0.03280 -2.21558 D112 -2.17641 0.00041 0.00000 0.13063 0.12876 -2.04765 D113 -0.06529 0.00022 0.00000 0.15579 0.15392 0.08862 D114 -0.58025 0.00038 0.00000 0.09844 0.09711 -0.48314 D115 -2.58876 -0.00012 0.00000 0.10078 0.09860 -2.49016 D116 1.46421 0.00026 0.00000 0.09649 0.09511 1.55932 D117 -0.00188 -0.00008 0.00000 -0.00162 -0.00167 -0.00356 D118 2.88824 0.00020 0.00000 0.00684 0.00688 2.89512 D119 -2.89305 -0.00019 0.00000 -0.00571 -0.00572 -2.89877 D120 -0.00292 0.00009 0.00000 0.00274 0.00283 -0.00009 D121 -0.81147 -0.00056 0.00000 -0.00679 -0.00661 -0.81808 D122 2.07865 -0.00029 0.00000 0.00166 0.00194 2.08059 D123 2.55512 -0.00043 0.00000 -0.00828 -0.00842 2.54671 D124 -1.41137 -0.00031 0.00000 -0.00294 -0.00293 -1.41430 D125 2.19367 -0.00062 0.00000 -0.02658 -0.02637 2.16730 D126 0.30526 -0.00004 0.00000 -0.02536 -0.02559 0.27967 D127 -1.74062 -0.00054 0.00000 -0.03503 -0.03516 -1.77578 D128 0.39704 -0.00020 0.00000 0.00658 0.00657 0.40361 D129 2.71374 -0.00008 0.00000 0.01193 0.01205 2.72579 D130 0.03559 -0.00040 0.00000 -0.01171 -0.01138 0.02421 D131 -1.85283 0.00019 0.00000 -0.01050 -0.01060 -1.86343 D132 2.38448 -0.00031 0.00000 -0.02017 -0.02018 2.36431 D133 -0.75657 -0.00071 0.00000 -0.00189 -0.00143 -0.75800 D134 -1.81199 -0.00020 0.00000 -0.00456 -0.00472 -1.81672 D135 -1.80098 -0.00018 0.00000 0.02440 0.02389 -1.77710 D136 -2.27088 0.00028 0.00000 0.04889 0.04908 -2.22180 D137 -2.18130 0.00014 0.00000 -0.01839 -0.01848 -2.19978 D138 0.08350 0.00019 0.00000 0.01440 0.01449 0.09799 D139 2.85554 0.00012 0.00000 0.02176 0.02141 2.87695 D140 2.36870 -0.00053 0.00000 0.00313 0.00363 2.37234 D141 1.31327 -0.00002 0.00000 0.00045 0.00034 1.31362 D142 1.32429 0.00000 0.00000 0.02942 0.02895 1.35324 D143 0.85439 0.00046 0.00000 0.05391 0.05415 0.90853 D144 0.94397 0.00031 0.00000 -0.01338 -0.01342 0.93055 D145 -3.07441 0.00037 0.00000 0.01942 0.01955 -3.05486 D146 -0.30237 0.00029 0.00000 0.02677 0.02647 -0.27590 D147 -0.12917 -0.00017 0.00000 -0.02774 -0.02770 -0.15688 D148 3.02688 -0.00033 0.00000 -0.03209 -0.03213 2.99475 D149 0.91183 -0.00049 0.00000 0.01427 0.01402 0.92585 D150 0.45243 0.00040 0.00000 0.05192 0.05069 0.50312 D151 2.26655 -0.00028 0.00000 -0.01735 -0.01765 2.24889 D152 -1.31595 -0.00015 0.00000 0.02291 0.02269 -1.29326 D153 1.27857 -0.00053 0.00000 0.01837 0.01751 1.29608 D154 0.81917 0.00035 0.00000 0.05603 0.05417 0.87334 D155 2.63329 -0.00033 0.00000 -0.01324 -0.01417 2.61912 D156 -0.94921 -0.00019 0.00000 0.02701 0.02618 -0.92304 D157 0.31132 0.00017 0.00000 0.04538 0.04691 0.35823 D158 -0.14808 0.00106 0.00000 0.08304 0.08358 -0.06450 D159 1.66604 0.00038 0.00000 0.01377 0.01524 1.68127 D160 -1.91646 0.00051 0.00000 0.05402 0.05558 -1.86088 D161 -1.36524 -0.00020 0.00000 0.03548 0.03550 -1.32974 D162 -1.82465 0.00069 0.00000 0.07314 0.07217 -1.75247 D163 -0.01052 0.00001 0.00000 0.00387 0.00383 -0.00670 D164 2.69016 0.00014 0.00000 0.04413 0.04417 2.73433 D165 2.17504 -0.00018 0.00000 0.03170 0.03187 2.20691 D166 1.71564 0.00071 0.00000 0.06936 0.06853 1.78417 D167 -2.75342 0.00002 0.00000 0.00009 0.00019 -2.75324 D168 -0.05274 0.00016 0.00000 0.04035 0.04053 -0.01221 D169 1.88342 -0.00055 0.00000 -0.05162 -0.05165 1.83177 D170 -1.25213 -0.00021 0.00000 -0.04243 -0.04242 -1.29456 D171 0.80647 0.00000 0.00000 -0.04731 -0.04734 0.75913 D172 -2.32909 0.00034 0.00000 -0.03812 -0.03811 -2.36720 D173 1.47656 -0.00023 0.00000 -0.05713 -0.05726 1.41931 D174 -1.65899 0.00011 0.00000 -0.04794 -0.04803 -1.70702 D175 2.28149 -0.00090 0.00000 -0.06055 -0.06040 2.22109 D176 -0.85407 -0.00056 0.00000 -0.05136 -0.05117 -0.90524 D177 -0.06658 -0.00017 0.00000 -0.02046 -0.02041 -0.08699 D178 3.08105 0.00017 0.00000 -0.01127 -0.01118 3.06986 D179 -2.80510 -0.00031 0.00000 -0.05452 -0.05471 -2.85981 D180 0.34253 0.00003 0.00000 -0.04533 -0.04548 0.29705 D181 0.12269 0.00019 0.00000 0.03042 0.03049 0.15319 D182 -3.02431 -0.00012 0.00000 0.02221 0.02229 -3.00202 Item Value Threshold Converged? Maximum Force 0.004182 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.139380 0.001800 NO RMS Displacement 0.024776 0.001200 NO Predicted change in Energy=-1.139105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789123 -0.268728 -0.398658 2 6 0 -0.354204 0.123368 -0.101262 3 6 0 -1.975659 2.281569 -0.419475 4 6 0 -2.719376 0.966683 -0.581652 5 1 0 -1.772733 -0.840695 -1.320519 6 1 0 -2.170071 -0.926669 0.371060 7 1 0 -3.127932 0.957165 -1.586675 8 1 0 -3.563403 0.915231 0.099755 9 6 0 0.171284 1.271701 -0.633434 10 1 0 1.234038 1.393653 -0.707034 11 6 0 -0.660354 2.379411 -0.794525 12 1 0 -0.228082 3.340958 -0.990128 13 1 0 -2.566769 3.176572 -0.375692 14 1 0 0.307783 -0.666910 0.190226 15 6 0 -0.855505 3.249681 1.869252 16 6 0 -1.649741 2.006833 1.758416 17 6 0 -0.806132 0.938588 1.922601 18 6 0 0.561934 1.469804 2.135230 19 8 0 0.473830 2.849865 1.970262 20 1 0 -2.704983 2.026305 1.909747 21 1 0 -1.062244 -0.042812 2.237249 22 8 0 -1.183231 4.396304 1.869933 23 8 0 1.589675 0.918211 2.382626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516962 0.000000 3 C 2.557194 2.718125 0.000000 4 C 1.557272 2.556559 1.519323 0.000000 5 H 1.085008 2.104335 3.256008 2.169947 0.000000 6 H 1.081885 2.150125 3.309914 2.189560 1.739744 7 H 2.169472 3.255032 2.108112 1.084934 2.267091 8 H 2.190490 3.311558 2.158103 1.085976 2.882179 9 C 2.504244 1.370407 2.382221 2.907170 2.951864 10 H 3.463828 2.122050 3.342639 3.978380 3.795964 11 C 2.905765 2.379932 1.371227 2.506130 3.447193 12 H 3.976998 3.340491 2.121786 3.465629 4.470047 13 H 3.532046 3.780584 1.073480 2.224707 4.202573 14 H 2.214125 1.071322 3.778805 3.525353 2.577033 15 C 4.288853 3.729352 2.725850 3.833148 5.267553 16 C 3.138562 2.946907 2.219214 2.775238 4.195638 17 C 2.795018 2.228194 2.942229 3.151599 3.823349 18 C 3.869179 2.766604 3.691186 4.289706 4.767733 19 O 4.523091 3.522874 3.468977 4.500578 5.431069 20 H 3.381525 3.632010 2.454048 2.707411 4.418529 21 H 2.743610 2.448994 3.646266 3.422188 3.714717 22 O 5.222656 4.778168 3.215811 4.486905 6.160573 23 O 4.534384 3.252713 4.735200 5.230412 5.302152 6 7 8 9 10 6 H 0.000000 7 H 2.880808 0.000000 8 H 2.325420 1.742251 0.000000 9 C 3.365083 3.448541 3.822634 0.000000 10 H 4.258420 4.471138 4.888276 1.072256 0.000000 11 C 3.816805 2.956219 3.372129 1.394487 2.137310 12 H 4.882294 3.800983 4.265720 2.137416 2.451517 13 H 4.189462 2.589817 2.516544 3.345430 4.211261 14 H 2.497987 4.195133 4.182995 2.110749 2.430832 15 C 4.627587 4.728952 3.989172 3.351140 3.801089 16 C 3.286477 3.804798 2.757690 3.094754 3.843256 17 C 2.783306 4.207865 3.305429 2.756742 3.359220 18 C 4.039707 5.265975 4.633478 2.803098 2.921642 19 O 4.879535 5.404333 4.851892 3.059636 3.141080 20 H 3.372498 3.680614 2.290730 3.912814 4.771130 21 H 2.343319 4.459756 3.426738 3.389743 4.000643 22 O 5.617341 5.249542 4.573469 4.226666 4.636794 23 O 4.646038 6.165443 5.636109 3.351627 3.146191 11 12 13 14 15 11 C 0.000000 12 H 1.072237 0.000000 13 H 2.108389 2.423636 0.000000 14 H 3.344712 4.212291 4.832771 0.000000 15 C 2.809121 2.928830 2.823746 4.417245 0.000000 16 C 2.763188 3.369792 2.600701 3.666064 1.479110 17 C 3.078961 3.819622 3.659313 2.611428 2.312236 18 C 3.302248 3.727360 4.359653 2.900548 2.290817 19 O 3.025186 3.081844 3.854281 3.945099 1.391829 20 H 3.408560 4.033935 2.562314 4.391688 2.217850 21 H 3.901325 4.749915 4.410839 2.541018 3.319439 22 O 3.382395 3.194686 2.905987 5.539014 1.192539 23 O 4.158368 4.533146 5.475814 2.993738 3.417340 16 17 18 19 20 16 C 0.000000 17 C 1.371051 0.000000 18 C 2.306923 1.482904 0.000000 19 O 2.294588 2.300772 1.392675 0.000000 20 H 1.066216 2.188363 3.321639 3.284321 0.000000 21 H 2.185287 1.061953 2.221794 3.286090 2.662161 22 O 2.437138 3.478617 3.417658 2.268787 2.816773 23 O 3.473982 2.439657 1.192355 2.268576 4.460446 21 22 23 21 H 0.000000 22 O 4.455930 0.000000 23 O 2.824424 4.477610 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 -2.397262 0.736866 -0.517509 2 6 0 -1.270779 1.360293 0.284706 3 6 0 -1.210393 -1.356430 0.347760 4 6 0 -2.364332 -0.819655 -0.482082 5 1 0 -3.325512 1.082691 -0.074789 6 1 0 -2.382791 1.098998 -1.536884 7 1 0 -3.278200 -1.183342 -0.024197 8 1 0 -2.335833 -1.225454 -1.488987 9 6 0 -0.797355 0.735959 1.409025 10 1 0 -0.254510 1.293934 2.146397 11 6 0 -0.764504 -0.657793 1.440167 12 1 0 -0.196760 -1.156294 2.200992 13 1 0 -1.021449 -2.412033 0.299146 14 1 0 -1.136075 2.417898 0.179548 15 6 0 1.446381 -1.143080 -0.223458 16 6 0 0.339686 -0.687533 -1.092636 17 6 0 0.335041 0.683464 -1.103852 18 6 0 1.439260 1.147717 -0.229683 19 8 0 1.980237 0.005054 0.354449 20 1 0 -0.073112 -1.341304 -1.826800 21 1 0 -0.071091 1.320755 -1.849950 22 8 0 1.864851 -2.234732 0.011758 23 8 0 1.847521 2.242841 0.006406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2398452 0.9052957 0.6780733 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 826.8287941082 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) = -605.610083286 A.U. after 14 cycles Convg = 0.6900D-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 0.000533033 -0.000567265 0.001132091 2 6 -0.000585053 0.001154820 0.000079350 3 6 0.000425822 -0.000713135 0.000057294 4 6 -0.002931473 0.001228009 0.001591867 5 1 -0.000264002 0.000192517 -0.000072770 6 1 0.000190674 -0.000294277 -0.000114669 7 1 0.000213993 -0.000197441 -0.000055809 8 1 0.002085393 0.000911583 -0.002202729 9 6 0.000363889 0.000702583 -0.001807585 10 1 -0.000098668 -0.000102308 0.000346457 11 6 -0.000128287 -0.000161191 -0.002613642 12 1 -0.000051114 -0.000097228 0.000215504 13 1 -0.001269572 -0.000378432 0.000008630 14 1 0.001324134 -0.001538352 0.000507853 15 6 -0.001308722 0.001295458 0.001597453 16 6 -0.001832323 0.000428725 -0.000964643 17 6 0.001586290 0.003433251 -0.001547629 18 6 0.000757695 -0.002794687 0.000832760 19 8 0.001129327 0.000064730 0.000874858 20 1 0.001149973 -0.000481417 0.000823066 21 1 -0.000888176 -0.001944075 0.001471753 22 8 0.000255267 -0.000652746 -0.000208462 23 8 -0.000658101 0.000510879 0.000049004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003433251 RMS 0.001159699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002368836 RMS 0.000340790 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 --- -0.02584 -0.00038 0.00092 0.00355 0.00397 Eigenvalues --- 0.00459 0.00487 0.00666 0.00824 0.00950 Eigenvalues --- 0.01090 0.01132 0.01193 0.01315 0.01475 Eigenvalues --- 0.01705 0.01875 0.02069 0.02143 0.02285 Eigenvalues --- 0.02310 0.02688 0.02849 0.02918 0.03469 Eigenvalues --- 0.03498 0.03670 0.03745 0.03976 0.05114 Eigenvalues --- 0.05521 0.06449 0.06510 0.07762 0.09111 Eigenvalues --- 0.11139 0.12361 0.12936 0.13289 0.16120 Eigenvalues --- 0.18022 0.19793 0.20857 0.22187 0.23911 Eigenvalues --- 0.24366 0.25278 0.25897 0.26481 0.27284 Eigenvalues --- 0.28264 0.28755 0.29569 0.29986 0.36797 Eigenvalues --- 0.39876 0.40198 0.40470 0.40563 0.40652 Eigenvalues --- 0.41846 0.63630 0.66943 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R7 R24 1 -0.34628 -0.28746 -0.23812 -0.21102 -0.20905 R14 R9 R15 R22 R18 1 -0.20193 -0.19485 -0.18317 -0.14499 -0.12362 RFO step: Lambda0=8.910031974D-08 Lambda=-1.59222170D-03. 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)= 0.03540495 RMS(Int)= 0.00097385 Iteration 2 RMS(Cart)= 0.00100295 RMS(Int)= 0.00050363 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00050363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86664 0.00002 0.00000 0.00551 0.00590 2.87254 R2 2.94282 0.00067 0.00000 0.01769 0.01797 2.96079 R3 2.05037 -0.00004 0.00000 -0.00033 -0.00033 2.05004 R4 2.04447 0.00003 0.00000 -0.00061 -0.00061 2.04386 R5 2.58969 0.00053 0.00000 0.00208 0.00246 2.59216 R6 2.02451 0.00148 0.00000 0.01242 0.01312 2.03762 R7 5.56885 0.00031 0.00000 0.01385 0.01201 5.58085 R8 4.21068 -0.00009 0.00000 0.05880 0.05826 4.26894 R9 4.62793 0.00057 0.00000 0.06100 0.06156 4.68949 R10 2.87110 -0.00050 0.00000 0.00217 0.00288 2.87399 R11 2.59124 0.00065 0.00000 0.00269 0.00290 2.59414 R12 2.02858 0.00031 0.00000 0.00072 0.00050 2.02908 R13 4.19371 0.00048 0.00000 -0.04154 -0.04161 4.15209 R14 5.56001 0.00044 0.00000 -0.00151 -0.00197 5.55804 R15 4.63748 0.00009 0.00000 -0.09161 -0.09139 4.54609 R16 2.05023 -0.00003 0.00000 -0.00045 -0.00045 2.04978 R17 2.05220 -0.00237 0.00000 -0.00998 -0.00974 2.04246 R18 5.24444 0.00002 0.00000 0.00698 0.00669 5.25113 R19 5.21128 -0.00048 0.00000 0.07894 0.07892 5.29020 R20 2.02627 -0.00013 0.00000 -0.00007 -0.00007 2.02620 R21 2.63520 0.00009 0.00000 0.00475 0.00500 2.64020 R22 5.20949 0.00088 0.00000 0.09471 0.09443 5.30392 R23 2.02623 -0.00015 0.00000 -0.00032 -0.00032 2.02592 R24 4.91461 0.00038 0.00000 -0.04805 -0.04744 4.86717 R25 4.93488 0.00056 0.00000 0.05104 0.05101 4.98589 R26 2.79511 0.00033 0.00000 0.00796 0.00813 2.80324 R27 2.63018 0.00148 0.00000 0.00838 0.00866 2.63884 R28 2.25357 -0.00070 0.00000 -0.00149 -0.00149 2.25208 R29 2.59091 0.00043 0.00000 -0.00647 -0.00576 2.58515 R30 2.01486 -0.00091 0.00000 0.00128 0.00176 2.01662 R31 2.80228 -0.00050 0.00000 -0.01331 -0.01361 2.78867 R32 2.00680 0.00171 0.00000 0.01276 0.01329 2.02009 R33 2.63177 0.00063 0.00000 0.01539 0.01544 2.64721 R34 2.25322 -0.00079 0.00000 -0.00109 -0.00109 2.25213 A1 1.96388 0.00014 0.00000 -0.00149 -0.00168 1.96220 A2 1.86349 0.00011 0.00000 0.00196 0.00189 1.86538 A3 1.92920 -0.00014 0.00000 0.00339 0.00356 1.93277 A4 1.90433 -0.00024 0.00000 -0.00514 -0.00493 1.89940 A5 1.93447 0.00014 0.00000 0.00386 0.00377 1.93824 A6 1.86420 -0.00001 0.00000 -0.00293 -0.00296 1.86124 A7 2.09806 -0.00011 0.00000 0.00556 0.00555 2.10361 A8 2.03440 0.00007 0.00000 0.00781 0.00781 2.04220 A9 1.44352 -0.00015 0.00000 -0.01325 -0.01338 1.43014 A10 1.65167 -0.00009 0.00000 -0.03907 -0.03931 1.61236 A11 1.46679 -0.00028 0.00000 -0.06758 -0.06733 1.39946 A12 2.07927 -0.00002 0.00000 -0.00397 -0.00414 2.07513 A13 1.44857 0.00028 0.00000 -0.00231 -0.00201 1.44656 A14 2.13949 0.00067 0.00000 0.02229 0.02068 2.16018 A15 2.17903 -0.00004 0.00000 -0.00558 -0.00599 2.17304 A16 1.43920 -0.00024 0.00000 0.02483 0.02574 1.46494 A17 0.81437 0.00030 0.00000 -0.00789 -0.00770 0.80667 A18 2.09682 0.00026 0.00000 -0.00880 -0.00899 2.08783 A19 2.04470 -0.00037 0.00000 -0.01191 -0.01181 2.03289 A20 1.45505 0.00008 0.00000 0.00044 0.00034 1.45539 A21 1.43621 -0.00009 0.00000 0.02075 0.02072 1.45692 A22 2.07129 0.00006 0.00000 0.01083 0.01058 2.08187 A23 1.70761 0.00031 0.00000 0.01257 0.01242 1.72003 A24 1.43943 0.00024 0.00000 0.02860 0.02871 1.46814 A25 2.15567 0.00009 0.00000 0.02152 0.02133 2.17700 A26 2.17363 -0.00006 0.00000 -0.00844 -0.00862 2.16500 A27 1.45490 0.00000 0.00000 -0.02273 -0.02248 1.43242 A28 0.81636 -0.00015 0.00000 0.00042 0.00043 0.81679 A29 1.96234 -0.00027 0.00000 -0.00378 -0.00457 1.95777 A30 1.90376 0.00007 0.00000 -0.01196 -0.01322 1.89054 A31 1.93152 0.00019 0.00000 0.01547 0.01550 1.94702 A32 1.53880 -0.00017 0.00000 -0.01367 -0.01427 1.52453 A33 1.86587 0.00003 0.00000 -0.01012 -0.00935 1.85652 A34 1.93315 0.00009 0.00000 -0.00166 -0.00122 1.93193 A35 1.86310 -0.00010 0.00000 0.01166 0.01229 1.87539 A36 2.76390 0.00015 0.00000 -0.00821 -0.01063 2.75327 A37 2.09672 -0.00008 0.00000 -0.00025 -0.00010 2.09662 A38 2.07351 -0.00006 0.00000 0.00073 0.00046 2.07396 A39 2.08612 0.00011 0.00000 -0.00218 -0.00215 2.08397 A40 2.01396 -0.00002 0.00000 0.01248 0.01255 2.02651 A41 1.56244 0.00016 0.00000 -0.00713 -0.00722 1.55523 A42 2.07576 -0.00018 0.00000 -0.00088 -0.00086 2.07490 A43 2.09508 0.00004 0.00000 -0.00146 -0.00152 2.09356 A44 2.08632 0.00008 0.00000 -0.00132 -0.00141 2.08491 A45 1.85139 -0.00030 0.00000 -0.00438 -0.00413 1.84725 A46 2.29214 0.00020 0.00000 -0.00031 -0.00045 2.29169 A47 2.13961 0.00010 0.00000 0.00477 0.00463 2.14424 A48 1.07513 -0.00006 0.00000 0.00239 0.00267 1.07780 A49 0.92453 0.00013 0.00000 0.00152 0.00177 0.92630 A50 1.23716 -0.00020 0.00000 0.00307 0.00302 1.24018 A51 1.49537 -0.00001 0.00000 0.00752 0.00769 1.50306 A52 1.92652 0.00029 0.00000 0.01045 0.01004 1.93655 A53 2.13689 -0.00007 0.00000 0.00162 0.00161 2.13851 A54 0.87216 -0.00046 0.00000 -0.01168 -0.01169 0.86047 A55 1.61919 0.00057 0.00000 0.06228 0.06210 1.68129 A56 0.85098 -0.00017 0.00000 0.00026 0.00029 0.85127 A57 2.19577 0.00047 0.00000 0.06010 0.05981 2.25558 A58 1.61692 0.00008 0.00000 -0.00112 -0.00133 1.61559 A59 1.31302 -0.00013 0.00000 -0.01417 -0.01391 1.29911 A60 0.97616 -0.00043 0.00000 -0.01529 -0.01518 0.96098 A61 2.41932 0.00012 0.00000 0.05317 0.05285 2.47217 A62 1.76256 0.00004 0.00000 -0.00863 -0.00899 1.75357 A63 0.93453 0.00025 0.00000 -0.00861 -0.00819 0.92634 A64 1.44335 0.00054 0.00000 0.06839 0.06798 1.51132 A65 2.29919 -0.00011 0.00000 0.02864 0.02766 2.32684 A66 1.32768 0.00000 0.00000 -0.04192 -0.04176 1.28593 A67 1.89159 -0.00017 0.00000 -0.00704 -0.00793 1.88365 A68 2.10071 0.00005 0.00000 0.00208 0.00205 2.10276 A69 2.22207 -0.00003 0.00000 -0.01245 -0.01272 2.20935 A70 1.07537 -0.00004 0.00000 -0.00254 -0.00248 1.07289 A71 1.64505 0.00030 0.00000 0.02664 0.02659 1.67164 A72 0.86020 -0.00002 0.00000 -0.00560 -0.00558 0.85462 A73 1.49283 0.00024 0.00000 -0.00425 -0.00407 1.48876 A74 1.89372 0.00086 0.00000 0.07358 0.07337 1.96709 A75 2.16738 -0.00022 0.00000 -0.05571 -0.05608 2.11130 A76 0.80650 0.00023 0.00000 -0.01120 -0.01089 0.79561 A77 1.58377 0.00006 0.00000 -0.03228 -0.03248 1.55130 A78 1.33107 0.00060 0.00000 0.06413 0.06407 1.39514 A79 2.06224 -0.00002 0.00000 -0.00402 -0.00530 2.05694 A80 2.29432 0.00033 0.00000 -0.02039 -0.02187 2.27245 A81 1.49255 -0.00011 0.00000 -0.00627 -0.00576 1.48680 A82 1.29872 -0.00013 0.00000 0.02949 0.03067 1.32939 A83 1.88148 0.00068 0.00000 0.01974 0.02067 1.90215 A84 2.22324 -0.00024 0.00000 -0.02097 -0.02198 2.20126 A85 2.10722 -0.00060 0.00000 -0.00164 -0.00161 2.10561 A86 1.85421 -0.00023 0.00000 -0.01322 -0.01370 1.84051 A87 2.29058 0.00027 0.00000 0.01104 0.01123 2.30181 A88 2.13829 -0.00004 0.00000 0.00238 0.00257 2.14086 A89 1.93229 0.00001 0.00000 0.00413 0.00428 1.93657 D1 -0.56535 -0.00020 0.00000 0.03704 0.03716 -0.52818 D2 2.97660 -0.00005 0.00000 0.01287 0.01249 2.98909 D3 0.78697 0.00006 0.00000 0.02457 0.02480 0.81177 D4 1.19768 0.00009 0.00000 0.03824 0.03804 1.23573 D5 1.60683 0.00039 0.00000 0.02217 0.02156 1.62839 D6 1.52342 -0.00034 0.00000 0.03112 0.03135 1.55477 D7 -1.21782 -0.00019 0.00000 0.00695 0.00668 -1.21114 D8 2.87574 -0.00008 0.00000 0.01866 0.01899 2.89473 D9 -2.99674 -0.00006 0.00000 0.03233 0.03223 -2.96451 D10 -2.58759 0.00025 0.00000 0.01625 0.01575 -2.57184 D11 -2.73844 -0.00037 0.00000 0.03050 0.03075 -2.70770 D12 0.80350 -0.00022 0.00000 0.00633 0.00608 0.80958 D13 -1.38613 -0.00011 0.00000 0.01803 0.01839 -1.36774 D14 -0.97541 -0.00008 0.00000 0.03170 0.03163 -0.94379 D15 -0.56627 0.00022 0.00000 0.01563 0.01514 -0.55112 D16 -0.00050 0.00007 0.00000 -0.05284 -0.05296 -0.05346 D17 2.06604 -0.00001 0.00000 -0.07562 -0.07572 1.99031 D18 -2.17248 0.00002 0.00000 -0.05961 -0.05977 -2.23225 D19 -0.84252 -0.00011 0.00000 -0.02735 -0.02738 -0.86991 D20 -2.06541 0.00001 0.00000 -0.05099 -0.05105 -2.11645 D21 0.00113 -0.00007 0.00000 -0.07377 -0.07382 -0.07269 D22 2.04580 -0.00004 0.00000 -0.05775 -0.05786 1.98794 D23 -2.90743 -0.00017 0.00000 -0.02550 -0.02547 -2.93290 D24 2.16969 0.00009 0.00000 -0.04656 -0.04664 2.12305 D25 -2.04696 0.00000 0.00000 -0.06934 -0.06941 -2.11637 D26 -0.00229 0.00003 0.00000 -0.05332 -0.05345 -0.05574 D27 1.32767 -0.00010 0.00000 -0.02107 -0.02107 1.30660 D28 -2.78689 -0.00006 0.00000 -0.01972 -0.02009 -2.80698 D29 0.60262 0.00004 0.00000 -0.01172 -0.01180 0.59082 D30 -0.05582 -0.00019 0.00000 0.00780 0.00779 -0.04803 D31 -2.94950 -0.00010 0.00000 0.01580 0.01608 -2.93342 D32 2.14681 -0.00008 0.00000 -0.00115 -0.00144 2.14537 D33 -0.74687 0.00002 0.00000 0.00685 0.00685 -0.74002 D34 1.69387 -0.00008 0.00000 0.05401 0.05470 1.74857 D35 -1.19981 0.00002 0.00000 0.06201 0.06299 -1.13682 D36 -1.14589 0.00003 0.00000 -0.01221 -0.01231 -1.15820 D37 -0.47780 -0.00007 0.00000 -0.01484 -0.01492 -0.49272 D38 -0.20176 -0.00041 0.00000 -0.02686 -0.02693 -0.22869 D39 -1.16799 0.00007 0.00000 -0.00820 -0.00832 -1.17631 D40 -2.57399 -0.00047 0.00000 -0.08325 -0.08322 -2.65721 D41 0.06220 0.00008 0.00000 -0.05471 -0.05464 0.00756 D42 0.97975 -0.00011 0.00000 -0.00298 -0.00301 0.97674 D43 1.64784 -0.00021 0.00000 -0.00560 -0.00562 1.64222 D44 1.92388 -0.00055 0.00000 -0.01763 -0.01763 1.90625 D45 0.95764 -0.00007 0.00000 0.00103 0.00098 0.95863 D46 -0.44835 -0.00061 0.00000 -0.07402 -0.07392 -0.52227 D47 2.18784 -0.00006 0.00000 -0.04548 -0.04534 2.14249 D48 3.08824 0.00006 0.00000 -0.01116 -0.01121 3.07703 D49 -2.52685 -0.00004 0.00000 -0.01378 -0.01382 -2.54067 D50 -2.25081 -0.00038 0.00000 -0.02581 -0.02583 -2.27664 D51 3.06614 0.00010 0.00000 -0.00715 -0.00722 3.05892 D52 1.66014 -0.00044 0.00000 -0.08220 -0.08212 1.57802 D53 -1.98686 0.00011 0.00000 -0.05366 -0.05355 -2.04040 D54 -2.69354 0.00031 0.00000 0.06768 0.06754 -2.62600 D55 -2.02544 0.00021 0.00000 0.06505 0.06493 -1.96052 D56 -1.74940 -0.00014 0.00000 0.05302 0.05292 -1.69649 D57 -2.71564 0.00035 0.00000 0.07169 0.07153 -2.64411 D58 2.16155 -0.00019 0.00000 -0.00336 -0.00337 2.15818 D59 -1.48545 0.00035 0.00000 0.02517 0.02521 -1.46024 D60 -1.12806 0.00009 0.00000 -0.01460 -0.01448 -1.14254 D61 -3.02618 -0.00073 0.00000 -0.08433 -0.08408 -3.11026 D62 0.56329 0.00028 0.00000 0.05198 0.05193 0.61522 D63 -1.52541 0.00033 0.00000 0.07546 0.07660 -1.44881 D64 2.73438 0.00039 0.00000 0.06821 0.06794 2.80232 D65 -2.97751 0.00011 0.00000 0.02777 0.02797 -2.94953 D66 1.21697 0.00017 0.00000 0.05125 0.05265 1.26962 D67 -0.80642 0.00022 0.00000 0.04400 0.04399 -0.76243 D68 -0.78570 0.00000 0.00000 0.01567 0.01578 -0.76991 D69 -2.87440 0.00006 0.00000 0.03915 0.04045 -2.83394 D70 1.38539 0.00011 0.00000 0.03190 0.03179 1.41718 D71 -1.60868 0.00016 0.00000 0.01597 0.01625 -1.59242 D72 2.58581 0.00022 0.00000 0.03945 0.04093 2.62673 D73 0.56241 0.00027 0.00000 0.03220 0.03227 0.59468 D74 -0.59664 -0.00042 0.00000 -0.02936 -0.02922 -0.62586 D75 2.78912 -0.00013 0.00000 -0.01231 -0.01212 2.77699 D76 2.95016 -0.00016 0.00000 0.00042 0.00060 2.95076 D77 0.05272 0.00013 0.00000 0.01746 0.01769 0.07042 D78 1.13592 -0.00022 0.00000 -0.00290 -0.00326 1.13266 D79 -1.76151 0.00008 0.00000 0.01415 0.01383 -1.74768 D80 0.76114 -0.00025 0.00000 -0.00874 -0.00914 0.75200 D81 -2.13629 0.00004 0.00000 0.00831 0.00796 -2.12834 D82 1.17383 -0.00028 0.00000 0.00839 0.00850 1.18233 D83 -1.72360 0.00002 0.00000 0.02543 0.02559 -1.69801 D84 -0.98218 0.00001 0.00000 0.00254 0.00251 -0.97966 D85 -2.52094 0.00000 0.00000 -0.00581 -0.00554 -2.52647 D86 0.96783 0.00003 0.00000 -0.02090 -0.02031 0.94752 D87 1.13460 0.00030 0.00000 0.00884 0.00883 1.14343 D88 1.70915 0.00031 0.00000 -0.00651 -0.00637 1.70277 D89 1.15160 0.00029 0.00000 0.01423 0.01440 1.16600 D90 2.61336 0.00015 0.00000 -0.00236 -0.00255 2.61080 D91 -0.03059 0.00019 0.00000 -0.03992 -0.03886 -0.06945 D92 -0.98919 0.00010 0.00000 0.02426 0.02409 -0.96510 D93 -0.41464 0.00012 0.00000 0.00891 0.00889 -0.40575 D94 -0.97219 0.00009 0.00000 0.02966 0.02966 -0.94253 D95 0.48957 -0.00004 0.00000 0.01306 0.01271 0.50228 D96 -2.15438 -0.00001 0.00000 -0.02450 -0.02360 -2.17798 D97 -3.07972 -0.00013 0.00000 -0.00763 -0.00749 -3.08721 D98 -2.50518 -0.00011 0.00000 -0.02297 -0.02269 -2.52787 D99 -3.06273 -0.00014 0.00000 -0.00223 -0.00191 -3.06464 D100 -1.60097 -0.00027 0.00000 -0.01883 -0.01887 -1.61984 D101 2.03826 -0.00024 0.00000 -0.05639 -0.05517 1.98309 D102 2.62921 0.00011 0.00000 0.03690 0.03693 2.66614 D103 -3.07943 0.00013 0.00000 0.02156 0.02174 -3.05770 D104 2.64620 0.00010 0.00000 0.04230 0.04251 2.68871 D105 -2.17522 -0.00003 0.00000 0.02570 0.02555 -2.14967 D106 1.46401 0.00000 0.00000 -0.01186 -0.01075 1.45326 D107 0.46064 -0.00005 0.00000 0.01157 0.01159 0.47223 D108 2.59691 -0.00003 0.00000 0.02369 0.02364 2.62056 D109 2.02515 0.00010 0.00000 -0.01782 -0.01823 2.00692 D110 0.01813 0.00008 0.00000 -0.03107 -0.03133 -0.01320 D111 -2.21558 0.00011 0.00000 -0.02049 -0.02053 -2.23611 D112 -2.04765 -0.00011 0.00000 0.14871 0.14836 -1.89929 D113 0.08862 -0.00008 0.00000 0.16083 0.16041 0.24904 D114 -0.48314 0.00005 0.00000 0.11933 0.11854 -0.36460 D115 -2.49016 0.00002 0.00000 0.10608 0.10544 -2.38472 D116 1.55932 0.00006 0.00000 0.11666 0.11623 1.67555 D117 -0.00356 0.00011 0.00000 0.00814 0.00797 0.00441 D118 2.89512 -0.00019 0.00000 -0.00884 -0.00905 2.88607 D119 -2.89877 0.00023 0.00000 0.01581 0.01590 -2.88287 D120 -0.00009 -0.00007 0.00000 -0.00117 -0.00112 -0.00121 D121 -0.81808 0.00034 0.00000 0.02540 0.02553 -0.79255 D122 2.08059 0.00004 0.00000 0.00842 0.00851 2.08910 D123 2.54671 0.00020 0.00000 -0.01013 -0.01034 2.53637 D124 -1.41430 0.00038 0.00000 0.01435 0.01458 -1.39971 D125 2.16730 0.00018 0.00000 -0.03017 -0.03032 2.13698 D126 0.27967 -0.00047 0.00000 -0.05444 -0.05396 0.22571 D127 -1.77578 -0.00008 0.00000 -0.08309 -0.08333 -1.85911 D128 0.40361 -0.00001 0.00000 -0.00733 -0.00751 0.39611 D129 2.72579 0.00016 0.00000 0.01714 0.01742 2.74321 D130 0.02421 -0.00004 0.00000 -0.02738 -0.02748 -0.00327 D131 -1.86343 -0.00069 0.00000 -0.05164 -0.05112 -1.91455 D132 2.36431 -0.00030 0.00000 -0.08030 -0.08049 2.28381 D133 -0.75800 0.00001 0.00000 -0.02168 -0.02163 -0.77963 D134 -1.81672 -0.00011 0.00000 -0.04750 -0.04734 -1.86406 D135 -1.77710 -0.00032 0.00000 -0.02954 -0.02899 -1.80608 D136 -2.22180 -0.00003 0.00000 -0.05128 -0.05234 -2.27414 D137 -2.19978 -0.00013 0.00000 -0.05471 -0.05509 -2.25487 D138 0.09799 -0.00009 0.00000 -0.00258 -0.00236 0.09563 D139 2.87695 -0.00048 0.00000 -0.04930 -0.04933 2.82763 D140 2.37234 0.00012 0.00000 -0.01448 -0.01440 2.35794 D141 1.31362 0.00000 0.00000 -0.04031 -0.04011 1.27350 D142 1.35324 -0.00022 0.00000 -0.02235 -0.02175 1.33148 D143 0.90853 0.00008 0.00000 -0.04409 -0.04511 0.86343 D144 0.93055 -0.00003 0.00000 -0.04752 -0.04785 0.88270 D145 -3.05486 0.00002 0.00000 0.00461 0.00488 -3.04999 D146 -0.27590 -0.00037 0.00000 -0.04211 -0.04209 -0.31799 D147 -0.15688 0.00005 0.00000 -0.00291 -0.00308 -0.15995 D148 2.99475 -0.00004 0.00000 -0.00929 -0.00951 2.98524 D149 0.92585 -0.00003 0.00000 0.01439 0.01418 0.94003 D150 0.50312 -0.00008 0.00000 0.06986 0.06868 0.57180 D151 2.24889 0.00057 0.00000 0.06996 0.06919 2.31808 D152 -1.29326 0.00007 0.00000 0.06372 0.06292 -1.23034 D153 1.29608 -0.00050 0.00000 0.01170 0.01134 1.30741 D154 0.87334 -0.00054 0.00000 0.06717 0.06584 0.93918 D155 2.61912 0.00011 0.00000 0.06726 0.06635 2.68547 D156 -0.92304 -0.00039 0.00000 0.06103 0.06008 -0.86296 D157 0.35823 0.00002 0.00000 0.05330 0.05507 0.41331 D158 -0.06450 -0.00002 0.00000 0.10877 0.10958 0.04507 D159 1.68127 0.00063 0.00000 0.10887 0.11008 1.79136 D160 -1.86088 0.00013 0.00000 0.10264 0.10381 -1.75707 D161 -1.32974 -0.00054 0.00000 -0.04913 -0.04871 -1.37845 D162 -1.75247 -0.00058 0.00000 0.00634 0.00579 -1.74668 D163 -0.00670 0.00007 0.00000 0.00643 0.00630 -0.00040 D164 2.73433 -0.00043 0.00000 0.00020 0.00003 2.73436 D165 2.20691 -0.00013 0.00000 -0.00225 -0.00212 2.20479 D166 1.78417 -0.00018 0.00000 0.05322 0.05239 1.83656 D167 -2.75324 0.00047 0.00000 0.05332 0.05290 -2.70034 D168 -0.01221 -0.00003 0.00000 0.04708 0.04662 0.03442 D169 1.83177 0.00023 0.00000 -0.01358 -0.01358 1.81819 D170 -1.29456 0.00001 0.00000 -0.02903 -0.02902 -1.32358 D171 0.75913 0.00025 0.00000 -0.01279 -0.01335 0.74579 D172 -2.36720 0.00003 0.00000 -0.02824 -0.02879 -2.39599 D173 1.41931 0.00002 0.00000 -0.02617 -0.02511 1.39420 D174 -1.70702 -0.00020 0.00000 -0.04163 -0.04056 -1.74758 D175 2.22109 0.00037 0.00000 -0.02796 -0.02920 2.19189 D176 -0.90524 0.00015 0.00000 -0.04341 -0.04465 -0.94988 D177 -0.08699 -0.00006 0.00000 -0.00761 -0.00751 -0.09450 D178 3.06986 -0.00029 0.00000 -0.02306 -0.02295 3.04691 D179 -2.85981 0.00033 0.00000 0.00390 0.00435 -2.85546 D180 0.29705 0.00010 0.00000 -0.01155 -0.01110 0.28595 D181 0.15319 -0.00001 0.00000 0.00603 0.00598 0.15917 D182 -3.00202 0.00019 0.00000 0.01992 0.01975 -2.98226 Item Value Threshold Converged? Maximum Force 0.002369 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.253062 0.001800 NO RMS Displacement 0.035350 0.001200 NO Predicted change in Energy=-1.080995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776503 -0.275763 -0.376832 2 6 0 -0.334687 0.142598 -0.138519 3 6 0 -1.999869 2.276544 -0.422858 4 6 0 -2.728573 0.951319 -0.583332 5 1 0 -1.784264 -0.880381 -1.277523 6 1 0 -2.128761 -0.910201 0.425154 7 1 0 -3.099125 0.927640 -1.602497 8 1 0 -3.585120 0.904431 0.074170 9 6 0 0.157280 1.295788 -0.695038 10 1 0 1.215658 1.437911 -0.791427 11 6 0 -0.698126 2.390419 -0.843532 12 1 0 -0.285246 3.357861 -1.050692 13 1 0 -2.612924 3.156360 -0.367949 14 1 0 0.357172 -0.630263 0.155881 15 6 0 -0.809504 3.256804 1.894268 16 6 0 -1.627587 2.030514 1.728544 17 6 0 -0.809817 0.950165 1.917030 18 6 0 0.555949 1.426951 2.208677 19 8 0 0.506679 2.818301 2.053485 20 1 0 -2.684428 2.061209 1.873299 21 1 0 -1.118633 -0.030532 2.209598 22 8 0 -1.112255 4.409439 1.900851 23 8 0 1.551689 0.848975 2.516540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520082 0.000000 3 C 2.562476 2.721655 0.000000 4 C 1.566784 2.565654 1.520850 0.000000 5 H 1.084835 2.108337 3.277669 2.174568 0.000000 6 H 1.081563 2.155183 3.300164 2.200472 1.737433 7 H 2.167893 3.225157 2.102250 1.084696 2.259072 8 H 2.206209 3.345286 2.154705 1.080824 2.873275 9 C 2.512079 1.371711 2.385216 2.908485 2.973986 10 H 3.472981 2.123134 3.343466 3.979578 3.822342 11 C 2.913629 2.383659 1.372760 2.502284 3.473640 12 H 3.985118 3.342518 2.122111 3.461173 4.501245 13 H 3.532583 3.784938 1.073744 2.218551 4.220104 14 H 2.227559 1.078264 3.786834 3.545372 2.589006 15 C 4.309526 3.749127 2.783334 3.890577 5.303462 16 C 3.126292 2.953260 2.197193 2.778777 4.187397 17 C 2.774741 2.259025 2.941187 3.151736 3.808624 18 C 3.876136 2.819952 3.765500 4.337007 4.791030 19 O 4.548911 3.559799 3.564906 4.572229 5.479442 20 H 3.368807 3.640023 2.405686 2.696079 4.403513 21 H 2.680028 2.481572 3.609571 3.369925 3.650386 22 O 5.251684 4.792659 3.276694 4.554365 6.207725 23 O 4.551209 3.332676 4.826135 5.285861 5.339866 6 7 8 9 10 6 H 0.000000 7 H 2.903555 0.000000 8 H 2.353096 1.745835 0.000000 9 C 3.368561 3.400469 3.840625 0.000000 10 H 4.263666 4.419906 4.907274 1.072220 0.000000 11 C 3.814495 2.912137 3.374177 1.397135 2.138354 12 H 4.877810 3.758774 4.263075 2.138800 2.450742 13 H 4.171372 2.593780 2.492352 3.353019 4.217871 14 H 2.516096 4.179108 4.231268 2.115110 2.431406 15 C 4.611146 4.784844 4.068225 3.388917 3.823952 16 C 3.255427 3.804942 2.799455 3.098277 3.845189 17 C 2.725119 4.198632 3.331746 2.806711 3.417044 18 C 3.981320 5.304143 4.688028 2.933889 3.071802 19 O 4.847550 5.471985 4.931876 3.161408 3.240626 20 H 3.351891 3.679417 2.320829 3.906088 4.764446 21 H 2.231237 4.401421 3.393783 3.438603 4.075708 22 O 5.613336 5.323910 4.662285 4.247962 4.636542 23 O 4.584137 6.213109 5.688151 3.529625 3.376746 11 12 13 14 15 11 C 0.000000 12 H 1.072068 0.000000 13 H 2.116434 2.434096 0.000000 14 H 3.352164 4.215881 4.840906 0.000000 15 C 2.873774 2.992966 2.894829 4.415020 0.000000 16 C 2.758443 3.359745 2.575597 3.673182 1.483412 17 C 3.115688 3.857402 3.652344 2.638420 2.306751 18 C 3.437581 3.880659 4.435269 2.913007 2.304708 19 O 3.166599 3.248721 3.963527 3.939016 1.396414 20 H 3.381560 3.998388 2.495528 4.409634 2.223786 21 H 3.919112 4.775483 4.362674 2.599121 3.316862 22 O 3.432140 3.240581 2.994940 5.531973 1.191750 23 O 4.327564 4.732229 5.566714 3.031126 3.429300 16 17 18 19 20 16 C 0.000000 17 C 1.368002 0.000000 18 C 2.315739 1.475703 0.000000 19 O 2.298105 2.289479 1.400845 0.000000 20 H 1.067150 2.179564 3.318856 3.284634 0.000000 21 H 2.176777 1.068986 2.220019 3.283575 2.634424 22 O 2.440193 3.472507 3.431165 2.275074 2.826069 23 O 3.482064 2.438516 1.191778 2.276997 4.452860 21 22 23 21 H 0.000000 22 O 4.450697 0.000000 23 O 2.828139 4.489162 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 -2.353651 0.836301 -0.541717 2 6 0 -1.254443 1.369367 0.362846 3 6 0 -1.286114 -1.350230 0.261861 4 6 0 -2.400065 -0.729593 -0.566939 5 1 0 -3.293614 1.208119 -0.147907 6 1 0 -2.255857 1.238249 -1.541043 7 1 0 -3.332466 -1.050378 -0.114954 8 1 0 -2.381806 -1.111183 -1.577995 9 6 0 -0.858221 0.661856 1.469204 10 1 0 -0.325154 1.152742 2.259472 11 6 0 -0.876991 -0.734230 1.418421 12 1 0 -0.357496 -1.296125 2.169240 13 1 0 -1.138077 -2.407755 0.149390 14 1 0 -1.060272 2.429334 0.325137 15 6 0 1.450068 -1.162537 -0.212506 16 6 0 0.334208 -0.674120 -1.059157 17 6 0 0.369545 0.693417 -1.054528 18 6 0 1.496502 1.141702 -0.213869 19 8 0 2.021408 -0.023814 0.359204 20 1 0 -0.081084 -1.297092 -1.819582 21 1 0 -0.042160 1.336988 -1.802223 22 8 0 1.849853 -2.264308 0.003229 23 8 0 1.946610 2.223811 0.002413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2326673 0.8803780 0.6635639 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 821.7466449074 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) = -605.609668956 A.U. after 13 cycles Convg = 0.8446D-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 -0.000427875 0.001245758 -0.000117945 2 6 0.002150229 -0.000263359 0.002947806 3 6 0.000208552 -0.001083872 -0.000926793 4 6 0.005316426 -0.000119299 -0.000918892 5 1 -0.000442813 0.000428710 -0.000384169 6 1 0.000268771 -0.000014962 -0.000208313 7 1 -0.001372062 -0.000117081 0.000588151 8 1 -0.000233343 -0.000960739 0.000267315 9 6 -0.002078284 -0.000170102 0.001634086 10 1 -0.000015226 -0.000332376 -0.000220032 11 6 0.000837394 -0.000203559 0.001759681 12 1 0.000129648 0.000190104 -0.000177306 13 1 0.000086726 0.000448223 -0.000597362 14 1 -0.002881285 0.001341492 -0.001280999 15 6 0.001928250 -0.002417959 0.000229373 16 6 -0.003052950 0.002557208 0.000757343 17 6 -0.002618749 -0.009385846 -0.000532848 18 6 -0.002200350 0.004946955 -0.001840729 19 8 0.000803704 0.000948678 0.000448112 20 1 0.001502508 0.000128468 0.001114269 21 1 0.001947592 0.002786098 -0.000646045 22 8 0.001097005 -0.000963428 -0.000661468 23 8 -0.000953867 0.001010888 -0.001233233 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385846 RMS 0.001906968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002311240 RMS 0.000521216 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 --- -0.02577 0.00005 0.00090 0.00387 0.00457 Eigenvalues --- 0.00471 0.00503 0.00714 0.00859 0.00950 Eigenvalues --- 0.01093 0.01129 0.01198 0.01382 0.01514 Eigenvalues --- 0.01710 0.01871 0.02052 0.02140 0.02299 Eigenvalues --- 0.02340 0.02675 0.02841 0.02854 0.03434 Eigenvalues --- 0.03489 0.03557 0.03661 0.03838 0.05100 Eigenvalues --- 0.05539 0.06438 0.06481 0.07741 0.09029 Eigenvalues --- 0.11140 0.12362 0.12943 0.13270 0.16027 Eigenvalues --- 0.17847 0.19768 0.20838 0.22090 0.23760 Eigenvalues --- 0.24265 0.25250 0.25693 0.26477 0.27202 Eigenvalues --- 0.28074 0.28714 0.29446 0.29856 0.36785 Eigenvalues --- 0.39876 0.40198 0.40470 0.40561 0.40652 Eigenvalues --- 0.41675 0.63627 0.66971 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R7 R24 1 -0.34265 -0.29196 -0.23506 -0.21205 -0.21193 R14 R15 R9 R22 R18 1 -0.20330 -0.19042 -0.18664 -0.13996 -0.12258 RFO step: Lambda0=2.937237101D-05 Lambda=-1.32819409D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01804646 RMS(Int)= 0.00036270 Iteration 2 RMS(Cart)= 0.00037427 RMS(Int)= 0.00019531 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00019531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87254 -0.00059 0.00000 -0.00752 -0.00781 2.86473 R2 2.96079 -0.00145 0.00000 -0.01013 -0.01051 2.95028 R3 2.05004 0.00008 0.00000 0.00052 0.00052 2.05056 R4 2.04386 -0.00023 0.00000 -0.00017 -0.00017 2.04369 R5 2.59216 -0.00094 0.00000 -0.00365 -0.00373 2.58843 R6 2.03762 -0.00227 0.00000 -0.00942 -0.00939 2.02824 R7 5.58085 -0.00061 0.00000 0.00603 0.00609 5.58694 R8 4.26894 -0.00043 0.00000 -0.03252 -0.03235 4.23659 R9 4.68949 -0.00089 0.00000 -0.02584 -0.02590 4.66360 R10 2.87399 -0.00055 0.00000 -0.00411 -0.00422 2.86977 R11 2.59414 -0.00082 0.00000 -0.00765 -0.00772 2.58642 R12 2.02908 0.00021 0.00000 0.00491 0.00489 2.03397 R13 4.15209 -0.00005 0.00000 0.05341 0.05343 4.20552 R14 5.55804 -0.00060 0.00000 0.01620 0.01621 5.57425 R15 4.54609 0.00017 0.00000 0.10304 0.10284 4.64893 R16 2.04978 -0.00008 0.00000 0.00036 0.00036 2.05014 R17 2.04246 0.00092 0.00000 0.00451 0.00414 2.04660 R18 5.25113 -0.00039 0.00000 0.03285 0.03304 5.28417 R19 5.29020 -0.00006 0.00000 0.03204 0.03220 5.32241 R20 2.02620 -0.00004 0.00000 -0.00010 -0.00010 2.02610 R21 2.64020 -0.00100 0.00000 0.00039 0.00031 2.64051 R22 5.30392 -0.00107 0.00000 -0.03206 -0.03189 5.27202 R23 2.02592 0.00026 0.00000 0.00024 0.00024 2.02616 R24 4.86717 0.00020 0.00000 0.04388 0.04385 4.91103 R25 4.98589 -0.00099 0.00000 -0.01598 -0.01605 4.96984 R26 2.80324 -0.00005 0.00000 -0.00180 -0.00156 2.80169 R27 2.63884 -0.00181 0.00000 -0.00456 -0.00467 2.63417 R28 2.25208 -0.00121 0.00000 -0.00211 -0.00211 2.24997 R29 2.58515 -0.00034 0.00000 0.00894 0.00952 2.59467 R30 2.01662 -0.00085 0.00000 -0.00807 -0.00795 2.00867 R31 2.78867 0.00000 0.00000 0.00949 0.00940 2.79807 R32 2.02009 -0.00231 0.00000 -0.01126 -0.01120 2.00889 R33 2.64721 -0.00145 0.00000 -0.01062 -0.01092 2.63629 R34 2.25213 -0.00161 0.00000 -0.00173 -0.00173 2.25040 A1 1.96220 -0.00006 0.00000 0.00002 -0.00005 1.96215 A2 1.86538 0.00028 0.00000 0.00555 0.00555 1.87093 A3 1.93277 -0.00010 0.00000 -0.00419 -0.00415 1.92862 A4 1.89940 -0.00039 0.00000 -0.00255 -0.00253 1.89687 A5 1.93824 0.00023 0.00000 0.00146 0.00148 1.93972 A6 1.86124 0.00004 0.00000 -0.00013 -0.00014 1.86111 A7 2.10361 -0.00019 0.00000 -0.00058 -0.00056 2.10305 A8 2.04220 -0.00026 0.00000 -0.01049 -0.01063 2.03157 A9 1.43014 0.00010 0.00000 0.00546 0.00558 1.43572 A10 1.61236 -0.00002 0.00000 0.00678 0.00689 1.61924 A11 1.39946 0.00036 0.00000 0.01696 0.01702 1.41648 A12 2.07513 0.00034 0.00000 0.00463 0.00458 2.07971 A13 1.44656 -0.00022 0.00000 0.00121 0.00117 1.44773 A14 2.16018 -0.00052 0.00000 -0.00129 -0.00145 2.15873 A15 2.17304 0.00034 0.00000 0.01022 0.01020 2.18324 A16 1.46494 0.00034 0.00000 -0.00279 -0.00260 1.46234 A17 0.80667 -0.00025 0.00000 0.00438 0.00436 0.81103 A18 2.08783 -0.00017 0.00000 0.00712 0.00702 2.09485 A19 2.03289 0.00020 0.00000 -0.00286 -0.00288 2.03001 A20 1.45539 -0.00022 0.00000 -0.00545 -0.00546 1.44993 A21 1.45692 0.00022 0.00000 0.00738 0.00733 1.46425 A22 2.08187 0.00001 0.00000 0.00385 0.00376 2.08563 A23 1.72003 -0.00016 0.00000 -0.01065 -0.01068 1.70935 A24 1.46814 -0.00004 0.00000 -0.01037 -0.01028 1.45785 A25 2.17700 -0.00038 0.00000 -0.02407 -0.02404 2.15296 A26 2.16500 0.00010 0.00000 -0.00048 -0.00049 2.16451 A27 1.43242 0.00017 0.00000 -0.00325 -0.00318 1.42924 A28 0.81679 -0.00022 0.00000 -0.00473 -0.00465 0.81213 A29 1.95777 0.00034 0.00000 0.00321 0.00333 1.96109 A30 1.89054 -0.00030 0.00000 -0.00291 -0.00303 1.88752 A31 1.94702 -0.00032 0.00000 -0.00299 -0.00316 1.94386 A32 1.52453 0.00020 0.00000 -0.00247 -0.00239 1.52214 A33 1.85652 0.00013 0.00000 0.00269 0.00270 1.85921 A34 1.93193 0.00017 0.00000 0.00536 0.00540 1.93733 A35 1.87539 -0.00003 0.00000 -0.00573 -0.00564 1.86974 A36 2.75327 0.00022 0.00000 0.01128 0.01124 2.76451 A37 2.09662 -0.00006 0.00000 -0.00258 -0.00263 2.09399 A38 2.07396 0.00040 0.00000 0.00397 0.00399 2.07795 A39 2.08397 -0.00030 0.00000 -0.00153 -0.00150 2.08247 A40 2.02651 0.00005 0.00000 -0.00414 -0.00422 2.02229 A41 1.55523 0.00019 0.00000 0.00637 0.00643 1.56166 A42 2.07490 -0.00010 0.00000 -0.00452 -0.00468 2.07021 A43 2.09356 0.00013 0.00000 0.00464 0.00473 2.09829 A44 2.08491 0.00002 0.00000 0.00178 0.00182 2.08673 A45 1.84725 0.00124 0.00000 0.00801 0.00838 1.85563 A46 2.29169 0.00019 0.00000 -0.00016 -0.00039 2.29129 A47 2.14424 -0.00143 0.00000 -0.00789 -0.00811 2.13612 A48 1.07780 -0.00018 0.00000 -0.00663 -0.00672 1.07108 A49 0.92630 -0.00028 0.00000 -0.00632 -0.00646 0.91984 A50 1.24018 -0.00016 0.00000 -0.00766 -0.00790 1.23228 A51 1.50306 -0.00016 0.00000 -0.00923 -0.00930 1.49375 A52 1.93655 -0.00054 0.00000 -0.02553 -0.02597 1.91058 A53 2.13851 0.00015 0.00000 0.02556 0.02558 2.16409 A54 0.86047 0.00012 0.00000 -0.00551 -0.00558 0.85489 A55 1.68129 -0.00030 0.00000 -0.03266 -0.03292 1.64837 A56 0.85127 0.00001 0.00000 -0.00744 -0.00743 0.84384 A57 2.25558 -0.00041 0.00000 -0.03814 -0.03846 2.21712 A58 1.61559 -0.00036 0.00000 -0.01566 -0.01577 1.59981 A59 1.29911 0.00045 0.00000 0.03637 0.03651 1.33562 A60 0.96098 0.00015 0.00000 -0.00763 -0.00763 0.95336 A61 2.47217 0.00006 0.00000 -0.02929 -0.02999 2.44218 A62 1.75357 -0.00044 0.00000 -0.01158 -0.01189 1.74168 A63 0.92634 0.00029 0.00000 0.03697 0.03726 0.96359 A64 1.51132 -0.00010 0.00000 -0.02219 -0.02240 1.48892 A65 2.32684 -0.00015 0.00000 -0.02350 -0.02344 2.30340 A66 1.28593 0.00024 0.00000 0.02477 0.02490 1.31083 A67 1.88365 -0.00001 0.00000 0.00457 0.00368 1.88734 A68 2.10276 0.00036 0.00000 -0.00332 -0.00277 2.09999 A69 2.20935 -0.00027 0.00000 0.00569 0.00590 2.21525 A70 1.07289 -0.00015 0.00000 -0.00179 -0.00195 1.07094 A71 1.67164 -0.00030 0.00000 -0.03648 -0.03672 1.63492 A72 0.85462 -0.00021 0.00000 -0.00161 -0.00174 0.85288 A73 1.48876 -0.00057 0.00000 -0.00294 -0.00312 1.48564 A74 1.96709 -0.00166 0.00000 -0.04451 -0.04468 1.92241 A75 2.11130 0.00047 0.00000 0.02439 0.02408 2.13538 A76 0.79561 -0.00032 0.00000 0.00296 0.00293 0.79853 A77 1.55130 -0.00013 0.00000 0.01375 0.01353 1.56483 A78 1.39514 -0.00084 0.00000 -0.04777 -0.04792 1.34722 A79 2.05694 0.00016 0.00000 0.00640 0.00605 2.06299 A80 2.27245 -0.00042 0.00000 0.01441 0.01416 2.28662 A81 1.48680 0.00061 0.00000 -0.01903 -0.01915 1.46764 A82 1.32939 0.00022 0.00000 -0.00770 -0.00754 1.32185 A83 1.90215 -0.00176 0.00000 -0.01791 -0.01747 1.88469 A84 2.20126 0.00060 0.00000 0.01933 0.01893 2.22019 A85 2.10561 0.00124 0.00000 0.00436 0.00418 2.10979 A86 1.84051 0.00216 0.00000 0.01789 0.01776 1.85827 A87 2.30181 -0.00067 0.00000 -0.01021 -0.01017 2.29164 A88 2.14086 -0.00149 0.00000 -0.00767 -0.00763 2.13323 A89 1.93657 -0.00156 0.00000 -0.00754 -0.00781 1.92876 D1 -0.52818 0.00022 0.00000 0.00103 0.00104 -0.52715 D2 2.98909 0.00046 0.00000 0.01870 0.01866 3.00775 D3 0.81177 0.00007 0.00000 0.00613 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-0.00500 -0.00491 0.24413 D114 -0.36460 -0.00078 0.00000 -0.02141 -0.02112 -0.38571 D115 -2.38472 -0.00025 0.00000 0.00381 0.00358 -2.38115 D116 1.67555 -0.00001 0.00000 -0.00143 -0.00172 1.67383 D117 0.00441 -0.00011 0.00000 -0.01444 -0.01449 -0.01007 D118 2.88607 0.00015 0.00000 -0.00563 -0.00569 2.88038 D119 -2.88287 -0.00032 0.00000 -0.01345 -0.01348 -2.89635 D120 -0.00121 -0.00006 0.00000 -0.00464 -0.00468 -0.00590 D121 -0.79255 -0.00022 0.00000 -0.01475 -0.01483 -0.80739 D122 2.08910 0.00004 0.00000 -0.00594 -0.00604 2.08306 D123 2.53637 -0.00011 0.00000 0.00591 0.00600 2.54236 D124 -1.39971 -0.00043 0.00000 -0.00457 -0.00454 -1.40425 D125 2.13698 -0.00035 0.00000 -0.00187 -0.00189 2.13510 D126 0.22571 0.00134 0.00000 0.01508 0.01496 0.24068 D127 -1.85911 0.00035 0.00000 0.03373 0.03363 -1.82548 D128 0.39611 0.00010 0.00000 0.00526 0.00531 0.40142 D129 2.74321 -0.00022 0.00000 -0.00523 -0.00523 2.73798 D130 -0.00327 -0.00014 0.00000 -0.00253 -0.00257 -0.00585 D131 -1.91455 0.00156 0.00000 0.01442 0.01428 -1.90027 D132 2.28381 0.00057 0.00000 0.03307 0.03294 2.31676 D133 -0.77963 0.00009 0.00000 0.00115 0.00164 -0.77799 D134 -1.86406 0.00035 0.00000 0.01853 0.01854 -1.84552 D135 -1.80608 0.00082 0.00000 0.02599 0.02581 -1.78027 D136 -2.27414 0.00101 0.00000 0.05373 0.05264 -2.22150 D137 -2.25487 0.00024 0.00000 0.01727 0.01722 -2.23765 D138 0.09563 0.00004 0.00000 -0.01576 -0.01573 0.07990 D139 2.82763 0.00013 0.00000 0.00118 0.00124 2.82887 D140 2.35794 -0.00038 0.00000 -0.01294 -0.01240 2.34554 D141 1.27350 -0.00011 0.00000 0.00445 0.00451 1.27801 D142 1.33148 0.00035 0.00000 0.01190 0.01178 1.34326 D143 0.86343 0.00054 0.00000 0.03965 0.03861 0.90203 D144 0.88270 -0.00022 0.00000 0.00318 0.00318 0.88588 D145 -3.04999 -0.00042 0.00000 -0.02984 -0.02977 -3.07975 D146 -0.31799 -0.00034 0.00000 -0.01291 -0.01279 -0.33079 D147 -0.15995 0.00039 0.00000 0.02768 0.02736 -0.13260 D148 2.98524 0.00080 0.00000 0.04026 0.03983 3.02507 D149 0.94003 -0.00011 0.00000 -0.00453 -0.00444 0.93559 D150 0.57180 0.00007 0.00000 -0.01285 -0.01278 0.55902 D151 2.31808 -0.00090 0.00000 -0.04879 -0.04896 2.26912 D152 -1.23034 -0.00050 0.00000 -0.03418 -0.03445 -1.26480 D153 1.30741 0.00011 0.00000 -0.00833 -0.00824 1.29917 D154 0.93918 0.00029 0.00000 -0.01665 -0.01658 0.92260 D155 2.68547 -0.00068 0.00000 -0.05259 -0.05277 2.63270 D156 -0.86296 -0.00027 0.00000 -0.03797 -0.03826 -0.90122 D157 0.41331 0.00028 0.00000 0.00294 0.00309 0.41640 D158 0.04507 0.00046 0.00000 -0.00538 -0.00525 0.03982 D159 1.79136 -0.00051 0.00000 -0.04132 -0.04144 1.74992 D160 -1.75707 -0.00010 0.00000 -0.02670 -0.02693 -1.78399 D161 -1.37845 0.00052 0.00000 0.04376 0.04416 -1.33429 D162 -1.74668 0.00070 0.00000 0.03544 0.03582 -1.71086 D163 -0.00040 -0.00026 0.00000 -0.00050 -0.00036 -0.00076 D164 2.73436 0.00014 0.00000 0.01412 0.01415 2.74851 D165 2.20479 0.00023 0.00000 0.02824 0.02842 2.23321 D166 1.83656 0.00041 0.00000 0.01992 0.02008 1.85664 D167 -2.70034 -0.00055 0.00000 -0.01602 -0.01611 -2.71645 D168 0.03442 -0.00015 0.00000 -0.00141 -0.00159 0.03282 D169 1.81819 -0.00014 0.00000 0.01387 0.01440 1.83259 D170 -1.32358 -0.00005 0.00000 0.02415 0.02461 -1.29897 D171 0.74579 -0.00004 0.00000 0.02618 0.02584 0.77162 D172 -2.39599 0.00005 0.00000 0.03646 0.03605 -2.35994 D173 1.39420 0.00030 0.00000 0.01734 0.01762 1.41182 D174 -1.74758 0.00039 0.00000 0.02763 0.02783 -1.71975 D175 2.19189 -0.00017 0.00000 0.02086 0.02112 2.21301 D176 -0.94988 -0.00008 0.00000 0.03114 0.03133 -0.91856 D177 -0.09450 0.00038 0.00000 0.01602 0.01585 -0.07865 D178 3.04691 0.00047 0.00000 0.02630 0.02606 3.07297 D179 -2.85546 0.00013 0.00000 -0.00216 -0.00206 -2.85752 D180 0.28595 0.00021 0.00000 0.00812 0.00815 0.29410 D181 0.15917 -0.00045 0.00000 -0.02699 -0.02678 0.13239 D182 -2.98226 -0.00053 0.00000 -0.03609 -0.03585 -3.01811 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.186072 0.001800 NO RMS Displacement 0.018172 0.001200 NO Predicted change in Energy=-7.136878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774826 -0.270916 -0.375035 2 6 0 -0.340157 0.144396 -0.115516 3 6 0 -1.995126 2.277892 -0.427324 4 6 0 -2.719167 0.953211 -0.592177 5 1 0 -1.775889 -0.874952 -1.276482 6 1 0 -2.135810 -0.905206 0.423056 7 1 0 -3.080348 0.924128 -1.614765 8 1 0 -3.586711 0.902013 0.054093 9 6 0 0.159257 1.297309 -0.661000 10 1 0 1.219267 1.435633 -0.743348 11 6 0 -0.688371 2.397222 -0.816451 12 1 0 -0.269180 3.364850 -1.010315 13 1 0 -2.614390 3.156578 -0.373378 14 1 0 0.338936 -0.636818 0.168212 15 6 0 -0.817406 3.250102 1.881340 16 6 0 -1.643939 2.025710 1.755740 17 6 0 -0.824077 0.937379 1.924863 18 6 0 0.550730 1.433199 2.162491 19 8 0 0.501332 2.820020 2.019311 20 1 0 -2.692942 2.066989 1.922294 21 1 0 -1.109644 -0.042591 2.221855 22 8 0 -1.113494 4.403168 1.861763 23 8 0 1.560957 0.856774 2.418075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515952 0.000000 3 C 2.558846 2.718079 0.000000 4 C 1.561223 2.557553 1.518615 0.000000 5 H 1.085111 2.109085 3.272546 2.168000 0.000000 6 H 1.081472 2.148510 3.297734 2.196524 1.737495 7 H 2.160891 3.219375 2.102474 1.084889 2.247829 8 H 2.200646 3.338092 2.158227 1.083013 2.864805 9 C 2.506349 1.369736 2.378553 2.899736 2.973605 10 H 3.465914 2.119734 3.337903 3.970749 3.820209 11 C 2.914481 2.384909 1.368674 2.501920 3.478713 12 H 3.986144 3.343206 2.121378 3.463132 4.507431 13 H 3.528822 3.783103 1.076330 2.216682 4.215674 14 H 2.212914 1.073296 3.781275 3.529643 2.572224 15 C 4.290158 3.722984 2.768059 3.874364 5.282670 16 C 3.135574 2.956482 2.225465 2.796262 4.198287 17 C 2.766484 2.241907 2.949765 3.150731 3.799881 18 C 3.840737 2.764780 3.728543 4.302419 4.750500 19 O 4.524121 3.524848 3.537263 4.547137 5.449844 20 H 3.403889 3.658501 2.460108 2.750228 4.441640 21 H 2.690435 2.467868 3.631373 3.391307 3.657194 22 O 5.223762 4.758658 3.245612 4.527937 6.176237 23 O 4.494508 3.246660 4.770912 5.233582 5.270975 6 7 8 9 10 6 H 0.000000 7 H 2.896779 0.000000 8 H 2.346761 1.744127 0.000000 9 C 3.360593 3.397642 3.834044 0.000000 10 H 4.254006 4.416751 4.900825 1.072164 0.000000 11 C 3.812806 2.920422 3.375481 1.397300 2.137541 12 H 4.875678 3.771624 4.266677 2.140165 2.451250 13 H 4.166705 2.596534 2.492228 3.351526 4.218466 14 H 2.502268 4.160176 4.218024 2.112043 2.429193 15 C 4.596887 4.770096 4.064653 3.351233 3.785410 16 C 3.257031 3.825840 2.816497 3.102050 3.845983 17 C 2.714993 4.197607 3.336641 2.789835 3.397479 18 C 3.963745 5.264175 4.673962 2.853737 2.981753 19 O 4.835272 5.443284 4.924725 3.101569 3.172420 20 H 3.375211 3.737245 2.376166 3.924392 4.775944 21 H 2.243390 4.420167 3.424519 3.422907 4.049864 22 O 5.594090 5.297026 4.652156 4.198880 4.586355 23 O 4.555301 6.148988 5.664710 3.411677 3.232094 11 12 13 14 15 11 C 0.000000 12 H 1.072197 0.000000 13 H 2.117188 2.439073 0.000000 14 H 3.351167 4.215694 4.837903 0.000000 15 C 2.832337 2.945401 2.884728 4.402282 0.000000 16 C 2.768989 3.366648 2.598803 3.679822 1.482589 17 C 3.108755 3.849129 3.662236 2.629927 2.313142 18 C 3.367314 3.803974 4.406660 2.882182 2.291719 19 O 3.104142 3.173194 3.942836 3.924623 1.393942 20 H 3.409998 4.019858 2.542338 4.424891 2.217898 21 H 3.919370 4.771158 4.385678 2.582428 3.323128 22 O 3.373037 3.168565 2.966906 5.511726 1.190635 23 O 4.230203 4.625333 5.524023 2.964125 3.416535 16 17 18 19 20 16 C 0.000000 17 C 1.373041 0.000000 18 C 2.309349 1.480675 0.000000 19 O 2.302734 2.304336 1.395067 0.000000 20 H 1.062944 2.183731 3.313728 3.283268 0.000000 21 H 2.186459 1.063058 2.222234 3.291019 2.654599 22 O 2.438221 3.478424 3.417718 2.266901 2.820647 23 O 3.475120 2.436831 1.190860 2.266308 4.450402 21 22 23 21 H 0.000000 22 O 4.460320 0.000000 23 O 2.824795 4.476503 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 -2.359896 0.799545 -0.520771 2 6 0 -1.245167 1.356451 0.342562 3 6 0 -1.256774 -1.361150 0.292990 4 6 0 -2.391004 -0.761368 -0.519399 5 1 0 -3.295855 1.166219 -0.112117 6 1 0 -2.288778 1.187308 -1.527828 7 1 0 -3.312878 -1.080537 -0.044781 8 1 0 -2.397738 -1.156922 -1.527570 9 6 0 -0.812445 0.670898 1.446620 10 1 0 -0.265817 1.182044 2.214386 11 6 0 -0.811844 -0.726164 1.420863 12 1 0 -0.261608 -1.268688 2.164176 13 1 0 -1.100747 -2.420599 0.184777 14 1 0 -1.083737 2.416161 0.288525 15 6 0 1.453298 -1.144386 -0.227274 16 6 0 0.344209 -0.680350 -1.094835 17 6 0 0.344918 0.692688 -1.091729 18 6 0 1.453346 1.147327 -0.221620 19 8 0 2.007966 -0.000630 0.344776 20 1 0 -0.048966 -1.317019 -1.849763 21 1 0 -0.070604 1.337401 -1.827786 22 8 0 1.855716 -2.238325 0.015561 23 8 0 1.863178 2.238165 0.023856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365745 0.8970708 0.6742403 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 824.9857029688 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) = -605.610121393 A.U. after 14 cycles Convg = 0.4032D-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 -0.001592852 -0.000463082 0.000073150 2 6 -0.000431030 -0.000259145 -0.000900882 3 6 -0.004606148 0.001881649 0.000591094 4 6 0.001750453 -0.000536701 -0.000496947 5 1 0.000268936 0.000227253 -0.000039658 6 1 -0.000280320 -0.000286728 -0.000260695 7 1 -0.001219013 0.000661063 0.000375617 8 1 0.001186220 0.000125063 -0.000313175 9 6 0.000682696 0.000652139 0.000190188 10 1 0.000104646 -0.000234376 -0.000076619 11 6 0.001195309 -0.000949619 0.000033903 12 1 -0.000100273 -0.000090802 -0.000039120 13 1 0.001593851 -0.000912738 -0.000650891 14 1 0.000495559 -0.000106988 0.000724564 15 6 0.001112042 -0.001195927 -0.000354099 16 6 0.003691123 -0.003181210 0.001268851 17 6 0.000089921 0.006708495 -0.001664378 18 6 0.000339889 0.000088136 0.000701384 19 8 -0.002505186 -0.001596350 -0.000778528 20 1 -0.002132643 -0.000184265 -0.000494490 21 1 -0.000034346 -0.000841116 0.000939964 22 8 -0.001195988 0.001960491 0.000526808 23 8 0.001587156 -0.001465241 0.000643958 ------------------------------------------------------------------- Cartesian Forces: Max 0.006708495 RMS 0.001461693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002193855 RMS 0.000374595 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 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02614 0.00014 0.00118 0.00331 0.00409 Eigenvalues --- 0.00484 0.00492 0.00723 0.00873 0.00951 Eigenvalues --- 0.01111 0.01199 0.01249 0.01385 0.01610 Eigenvalues --- 0.01723 0.01870 0.02068 0.02143 0.02308 Eigenvalues --- 0.02345 0.02714 0.02849 0.02864 0.03444 Eigenvalues --- 0.03489 0.03580 0.03661 0.03862 0.05094 Eigenvalues --- 0.05589 0.06446 0.06472 0.07743 0.09035 Eigenvalues --- 0.11227 0.12472 0.12979 0.13386 0.16037 Eigenvalues --- 0.17862 0.19933 0.20878 0.22108 0.23966 Eigenvalues --- 0.24341 0.25378 0.25772 0.26614 0.27234 Eigenvalues --- 0.28113 0.28781 0.29467 0.29858 0.36812 Eigenvalues --- 0.39876 0.40198 0.40471 0.40562 0.40652 Eigenvalues --- 0.41800 0.63637 0.67174 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R7 1 -0.33564 -0.30034 -0.23029 -0.22011 -0.21089 R15 R14 R9 R22 R18 1 -0.20922 -0.20445 -0.18539 -0.13473 -0.13350 RFO step: Lambda0=6.186481651D-06 Lambda=-6.17248590D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.998 Iteration 1 RMS(Cart)= 0.02330756 RMS(Int)= 0.00072129 Iteration 2 RMS(Cart)= 0.00052099 RMS(Int)= 0.00047882 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00047882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86473 0.00099 0.00000 0.00113 0.00201 2.86675 R2 2.95028 -0.00027 0.00000 -0.00117 -0.00043 2.94986 R3 2.05056 -0.00009 0.00000 -0.00020 -0.00020 2.05036 R4 2.04369 0.00007 0.00000 0.00044 0.00044 2.04413 R5 2.58843 0.00033 0.00000 0.00470 0.00479 2.59322 R6 2.02824 0.00030 0.00000 0.00512 0.00507 2.03331 R7 5.58694 -0.00051 0.00000 -0.04401 -0.04595 5.54099 R8 4.23659 0.00026 0.00000 -0.08543 -0.08553 4.15106 R9 4.66360 0.00030 0.00000 -0.08062 -0.07938 4.58422 R10 2.86977 -0.00028 0.00000 -0.01288 -0.01211 2.85766 R11 2.58642 0.00122 0.00000 0.00460 0.00456 2.59098 R12 2.03397 -0.00157 0.00000 -0.01304 -0.01294 2.02103 R13 4.20552 0.00026 0.00000 0.07857 0.07808 4.28360 R14 5.57425 -0.00017 0.00000 0.02905 0.02808 5.60233 R15 4.64893 0.00018 0.00000 0.10572 0.10610 4.75503 R16 2.05014 0.00003 0.00000 0.00051 0.00051 2.05066 R17 2.04660 -0.00090 0.00000 -0.01226 -0.01105 2.03555 R18 5.28417 0.00007 0.00000 0.03225 0.03131 5.31548 R19 5.32241 -0.00008 0.00000 0.01034 0.01054 5.33295 R20 2.02610 0.00008 0.00000 -0.00008 -0.00008 2.02601 R21 2.64051 -0.00003 0.00000 -0.01023 -0.00985 2.63066 R22 5.27202 0.00005 0.00000 -0.06753 -0.06742 5.20461 R23 2.02616 -0.00011 0.00000 -0.00024 -0.00024 2.02592 R24 4.91103 0.00002 0.00000 0.10031 0.10053 5.01155 R25 4.96984 0.00032 0.00000 -0.10488 -0.10471 4.86514 R26 2.80169 -0.00068 0.00000 -0.00877 -0.00896 2.79273 R27 2.63417 -0.00091 0.00000 0.00075 0.00106 2.63523 R28 2.24997 0.00219 0.00000 0.00065 0.00065 2.25062 R29 2.59467 -0.00152 0.00000 -0.00913 -0.00866 2.58601 R30 2.00867 0.00161 0.00000 0.00420 0.00429 2.01297 R31 2.79807 -0.00008 0.00000 0.00064 0.00057 2.79864 R32 2.00889 0.00090 0.00000 0.01016 0.00984 2.01873 R33 2.63629 -0.00074 0.00000 -0.00990 -0.00954 2.62675 R34 2.25040 0.00219 0.00000 -0.00001 -0.00001 2.25039 A1 1.96215 -0.00022 0.00000 -0.00556 -0.00533 1.95682 A2 1.87093 -0.00009 0.00000 -0.00611 -0.00606 1.86487 A3 1.92862 0.00026 0.00000 0.00437 0.00420 1.93283 A4 1.89687 0.00022 0.00000 0.00825 0.00812 1.90500 A5 1.93972 -0.00010 0.00000 -0.00131 -0.00134 1.93837 A6 1.86111 -0.00006 0.00000 0.00063 0.00067 1.86178 A7 2.10305 0.00005 0.00000 -0.00240 -0.00278 2.10027 A8 2.03157 0.00021 0.00000 0.00707 0.00755 2.03912 A9 1.43572 0.00004 0.00000 0.00616 0.00583 1.44155 A10 1.61924 0.00007 0.00000 0.03047 0.03002 1.64926 A11 1.41648 0.00004 0.00000 0.04166 0.04162 1.45811 A12 2.07971 -0.00019 0.00000 -0.01042 -0.01058 2.06913 A13 1.44773 0.00011 0.00000 0.02346 0.02376 1.47149 A14 2.15873 -0.00001 0.00000 0.01083 0.01009 2.16882 A15 2.18324 -0.00032 0.00000 -0.01684 -0.01692 2.16632 A16 1.46234 -0.00013 0.00000 -0.03500 -0.03496 1.42739 A17 0.81103 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-0.03655 2.98852 D149 0.93559 -0.00001 0.00000 -0.02673 -0.02713 0.90846 D150 0.55902 -0.00022 0.00000 -0.07139 -0.07341 0.48561 D151 2.26912 0.00026 0.00000 -0.00919 -0.00961 2.25951 D152 -1.26480 -0.00003 0.00000 -0.05769 -0.05787 -1.32267 D153 1.29917 -0.00016 0.00000 -0.03885 -0.03974 1.25943 D154 0.92260 -0.00037 0.00000 -0.08352 -0.08601 0.83659 D155 2.63270 0.00010 0.00000 -0.02131 -0.02221 2.61049 D156 -0.90122 -0.00018 0.00000 -0.06982 -0.07048 -0.97169 D157 0.41640 -0.00008 0.00000 -0.06631 -0.06397 0.35242 D158 0.03982 -0.00028 0.00000 -0.11098 -0.11025 -0.07042 D159 1.74992 0.00019 0.00000 -0.04877 -0.04645 1.70347 D160 -1.78399 -0.00009 0.00000 -0.09728 -0.09471 -1.87871 D161 -1.33429 -0.00016 0.00000 -0.00328 -0.00330 -1.33759 D162 -1.71086 -0.00036 0.00000 -0.04795 -0.04957 -1.76043 D163 -0.00076 0.00011 0.00000 0.01426 0.01423 0.01347 D164 2.74851 -0.00017 0.00000 -0.03424 -0.03404 2.71447 D165 2.23321 -0.00006 0.00000 -0.02177 -0.02185 2.21136 D166 1.85664 -0.00027 0.00000 -0.06643 -0.06813 1.78851 D167 -2.71645 0.00021 0.00000 -0.00423 -0.00433 -2.72077 D168 0.03282 -0.00007 0.00000 -0.05273 -0.05259 -0.01977 D169 1.83259 0.00011 0.00000 0.00695 0.00674 1.83933 D170 -1.29897 0.00016 0.00000 0.00725 0.00698 -1.29199 D171 0.77162 -0.00001 0.00000 -0.00417 -0.00407 0.76756 D172 -2.35994 0.00003 0.00000 -0.00387 -0.00383 -2.36377 D173 1.41182 -0.00010 0.00000 0.01210 0.01217 1.42399 D174 -1.71975 -0.00006 0.00000 0.01240 0.01241 -1.70733 D175 2.21301 0.00002 0.00000 0.01985 0.01993 2.23294 D176 -0.91856 0.00006 0.00000 0.02015 0.02017 -0.89838 D177 -0.07865 -0.00023 0.00000 -0.02660 -0.02641 -0.10506 D178 3.07297 -0.00019 0.00000 -0.02630 -0.02617 3.04681 D179 -2.85752 -0.00010 0.00000 0.01682 0.01682 -2.84070 D180 0.29410 -0.00005 0.00000 0.01712 0.01706 0.31116 D181 0.13239 0.00035 0.00000 0.02932 0.02914 0.16153 D182 -3.01811 0.00030 0.00000 0.02901 0.02887 -2.98924 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.126033 0.001800 NO RMS Displacement 0.023332 0.001200 NO Predicted change in Energy=-3.800182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796896 -0.263879 -0.370520 2 6 0 -0.361094 0.139698 -0.093142 3 6 0 -1.986764 2.285275 -0.445836 4 6 0 -2.718777 0.972499 -0.611801 5 1 0 -1.783777 -0.877977 -1.264916 6 1 0 -2.181053 -0.885442 0.427081 7 1 0 -3.085154 0.944080 -1.632847 8 1 0 -3.587940 0.943411 0.023806 9 6 0 0.159625 1.278411 -0.654671 10 1 0 1.221821 1.399554 -0.735315 11 6 0 -0.671809 2.382352 -0.821807 12 1 0 -0.239886 3.342997 -1.021642 13 1 0 -2.584557 3.171295 -0.408378 14 1 0 0.314983 -0.643301 0.202777 15 6 0 -0.852357 3.240382 1.900744 16 6 0 -1.644099 1.998712 1.776500 17 6 0 -0.790047 0.937590 1.908016 18 6 0 0.575965 1.460631 2.139830 19 8 0 0.480029 2.839748 1.994979 20 1 0 -2.694563 2.008473 1.952899 21 1 0 -1.044237 -0.049802 2.226819 22 8 0 -1.180188 4.385102 1.924614 23 8 0 1.599776 0.906281 2.390111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517016 0.000000 3 C 2.557325 2.714903 0.000000 4 C 1.560997 2.553671 1.512206 0.000000 5 H 1.085003 2.105408 3.273875 2.173717 0.000000 6 H 1.081705 2.152624 3.294417 2.195534 1.738027 7 H 2.170770 3.230824 2.101015 1.085161 2.269106 8 H 2.195651 3.327487 2.141245 1.077167 2.869366 9 C 2.507464 1.372273 2.379994 2.894929 2.966348 10 H 3.465939 2.122556 3.341155 3.965595 3.808050 11 C 2.910673 2.378444 1.371088 2.494366 3.473120 12 H 3.982185 3.337354 2.121770 3.454291 4.501044 13 H 3.524523 3.772764 1.069482 2.212261 4.215627 14 H 2.220960 1.075981 3.780912 3.532428 2.571767 15 C 4.281430 3.719028 2.775887 3.865191 5.277294 16 C 3.122877 2.932166 2.266786 2.812833 4.188683 17 C 2.765682 2.196649 2.964626 3.173436 3.788308 18 C 3.860863 2.758461 3.732732 4.320309 4.757075 19 O 4.518016 3.515396 3.514269 4.529269 5.438125 20 H 3.371597 3.622662 2.516253 2.766137 4.417630 21 H 2.712655 2.425863 3.672061 3.450645 3.664015 22 O 5.221206 4.771343 3.267854 4.521782 6.183641 23 O 4.530755 3.255643 4.775719 5.259825 5.290674 6 7 8 9 10 6 H 0.000000 7 H 2.899629 0.000000 8 H 2.342363 1.731270 0.000000 9 C 3.366188 3.405466 3.823192 0.000000 10 H 4.260507 4.423014 4.890617 1.072120 0.000000 11 C 3.809989 2.924149 3.359975 1.392085 2.135231 12 H 4.873051 3.771462 4.249758 2.134664 2.448580 13 H 4.161481 2.590446 2.481337 3.342784 4.211232 14 H 2.517764 4.177346 4.216929 2.110055 2.423970 15 C 4.578159 4.769136 4.035144 3.376919 3.826183 16 C 3.229179 3.848706 2.822076 3.111727 3.857682 17 C 2.729746 4.219629 3.373201 2.754160 3.353837 18 C 4.004837 5.282396 4.699274 2.831215 2.947426 19 O 4.839080 5.428187 4.902039 3.092099 3.174732 20 H 3.311579 3.760727 2.377788 3.934310 4.789086 21 H 2.286854 4.477741 3.508584 3.393585 4.001236 22 O 5.569827 5.303307 4.610377 4.254331 4.664587 23 O 4.621518 6.175289 5.702032 3.388689 3.186606 11 12 13 14 15 11 C 0.000000 12 H 1.072069 0.000000 13 H 2.109967 2.429621 0.000000 14 H 3.343368 4.206858 4.830320 0.000000 15 C 2.860262 2.987640 2.887445 4.396450 0.000000 16 C 2.800665 3.407128 2.652001 3.646209 1.477848 17 C 3.090833 3.830347 3.684479 2.574519 2.303646 18 C 3.343322 3.768796 4.405524 2.871727 2.294511 19 O 3.077373 3.141901 3.908675 3.920569 1.394504 20 H 3.454028 4.080966 2.634366 4.376322 2.216763 21 H 3.917677 4.765561 4.437603 2.509276 3.311866 22 O 3.436900 3.263522 2.981347 5.521332 1.190978 23 O 4.201821 4.578428 5.520007 2.972596 3.420594 16 17 18 19 20 16 C 0.000000 17 C 1.368459 0.000000 18 C 2.313055 1.480979 0.000000 19 O 2.294993 2.288855 1.390017 0.000000 20 H 1.065216 2.185403 3.321359 3.281893 0.000000 21 H 2.181520 1.068266 2.216761 3.275154 2.652377 22 O 2.435572 3.469557 3.418030 2.269228 2.818244 23 O 3.477448 2.438165 1.190854 2.268977 4.455034 21 22 23 21 H 0.000000 22 O 4.447268 0.000000 23 O 2.816303 4.477398 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 -2.361555 0.774049 -0.563126 2 6 0 -1.240484 1.365765 0.270187 3 6 0 -1.265470 -1.347810 0.351323 4 6 0 -2.395444 -0.784409 -0.480845 5 1 0 -3.290599 1.171584 -0.168061 6 1 0 -2.292938 1.107703 -1.589796 7 1 0 -3.320368 -1.091350 -0.003478 8 1 0 -2.397906 -1.228818 -1.462060 9 6 0 -0.819499 0.734691 1.413712 10 1 0 -0.279972 1.282153 2.161132 11 6 0 -0.819637 -0.656959 1.448520 12 1 0 -0.273582 -1.165756 2.218119 13 1 0 -1.108450 -2.404554 0.302020 14 1 0 -1.070626 2.423934 0.174468 15 6 0 1.443017 -1.160629 -0.227133 16 6 0 0.347206 -0.685262 -1.097340 17 6 0 0.354404 0.683030 -1.077208 18 6 0 1.466151 1.133692 -0.208750 19 8 0 1.988598 -0.020781 0.362555 20 1 0 -0.054367 -1.318302 -1.854099 21 1 0 -0.030218 1.333873 -1.831968 22 8 0 1.853443 -2.256141 -0.003906 23 8 0 1.891320 2.220996 0.026060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2381424 0.8954632 0.6732634 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 825.2075845061 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) = -605.609996027 A.U. after 14 cycles Convg = 0.4287D-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 -0.000302128 0.000403746 -0.000035761 2 6 0.003135349 -0.002229319 0.001023626 3 6 0.004375081 -0.000887396 -0.000179801 4 6 -0.000289757 -0.001727055 -0.001185062 5 1 -0.000627061 0.000628965 -0.000277085 6 1 0.000133203 0.000005179 0.000155108 7 1 0.000627764 -0.000119606 -0.000425834 8 1 -0.002284949 -0.001098811 0.002627200 9 6 0.000694018 -0.000827557 0.000386126 10 1 0.000065127 -0.000224136 0.000019986 11 6 -0.001831264 0.003170317 -0.000076047 12 1 0.000015355 0.000140322 -0.000044859 13 1 -0.002028290 0.002598689 0.000764204 14 1 -0.001514982 0.000079967 -0.000726867 15 6 -0.000762442 -0.001089277 0.000577233 16 6 -0.000166955 0.002413543 -0.002834674 17 6 -0.000715211 -0.008019685 0.002305955 18 6 -0.003135586 0.001215173 -0.000643468 19 8 0.003094950 0.002935916 0.000474763 20 1 -0.000086542 -0.000718747 -0.001179355 21 1 0.000136497 0.002093737 -0.000287310 22 8 0.000052975 0.001884786 -0.000379905 23 8 0.001414847 -0.000628754 -0.000058173 ------------------------------------------------------------------- Cartesian Forces: Max 0.008019685 RMS 0.001757911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002455552 RMS 0.000481586 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 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02630 -0.00118 0.00121 0.00362 0.00475 Eigenvalues --- 0.00488 0.00554 0.00727 0.00897 0.00971 Eigenvalues --- 0.01114 0.01200 0.01258 0.01410 0.01612 Eigenvalues --- 0.01730 0.01884 0.02083 0.02153 0.02315 Eigenvalues --- 0.02388 0.02725 0.02874 0.02892 0.03473 Eigenvalues --- 0.03513 0.03621 0.03695 0.03884 0.05161 Eigenvalues --- 0.05631 0.06457 0.06561 0.07763 0.09092 Eigenvalues --- 0.11319 0.12513 0.12973 0.13488 0.16128 Eigenvalues --- 0.17930 0.19897 0.20861 0.22172 0.24122 Eigenvalues --- 0.24431 0.25561 0.25964 0.26709 0.27317 Eigenvalues --- 0.28273 0.28759 0.29560 0.30011 0.36932 Eigenvalues --- 0.39878 0.40199 0.40471 0.40564 0.40653 Eigenvalues --- 0.41930 0.63631 0.67228 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R7 1 -0.33897 -0.29556 -0.23285 -0.21699 -0.21211 R15 R14 R9 R22 R18 1 -0.20408 -0.20249 -0.18839 -0.13605 -0.13159 RFO step: Lambda0=1.962415332D-06 Lambda=-1.17758497D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02623416 RMS(Int)= 0.00523793 Iteration 2 RMS(Cart)= 0.00151992 RMS(Int)= 0.00049468 Iteration 3 RMS(Cart)= 0.00001318 RMS(Int)= 0.00049450 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86675 0.00059 0.00000 0.00713 0.00717 2.87391 R2 2.94986 -0.00039 0.00000 -0.00095 -0.00007 2.94979 R3 2.05036 -0.00014 0.00000 -0.00049 -0.00049 2.04987 R4 2.04413 0.00006 0.00000 0.00024 0.00024 2.04437 R5 2.59322 0.00044 0.00000 -0.01100 -0.01048 2.58274 R6 2.03331 -0.00095 0.00000 -0.01420 -0.01371 2.01960 R7 5.54099 0.00074 0.00000 -0.03766 -0.03839 5.50260 R8 4.15106 0.00003 0.00000 -0.00265 -0.00260 4.14847 R9 4.58422 -0.00036 0.00000 0.03729 0.03681 4.62102 R10 2.85766 0.00165 0.00000 0.00944 0.00915 2.86680 R11 2.59098 -0.00096 0.00000 -0.01462 -0.01454 2.57644 R12 2.02103 0.00246 0.00000 0.01189 0.01194 2.03297 R13 4.28360 -0.00054 0.00000 0.04006 0.04018 4.32378 R14 5.60233 0.00073 0.00000 0.06774 0.06763 5.66996 R15 4.75503 -0.00051 0.00000 0.00115 0.00100 4.75603 R16 2.05066 0.00019 0.00000 0.00058 0.00058 2.05124 R17 2.03555 0.00210 0.00000 0.01166 0.01263 2.04818 R18 5.31548 0.00004 0.00000 0.03945 0.03900 5.35448 R19 5.33295 0.00029 0.00000 0.14259 0.14236 5.47531 R20 2.02601 0.00004 0.00000 0.00047 0.00047 2.02648 R21 2.63066 0.00199 0.00000 0.01440 0.01465 2.64531 R22 5.20461 0.00018 0.00000 -0.00089 -0.00067 5.20394 R23 2.02592 0.00014 0.00000 0.00020 0.00020 2.02612 R24 5.01155 0.00041 0.00000 0.03967 0.03990 5.05146 R25 4.86514 -0.00016 0.00000 0.00791 0.00780 4.87293 R26 2.79273 0.00184 0.00000 0.00134 0.00132 2.79405 R27 2.63523 0.00144 0.00000 0.00252 0.00281 2.63804 R28 2.25062 0.00179 0.00000 0.00812 0.00812 2.25874 R29 2.58601 0.00139 0.00000 -0.00141 -0.00142 2.58459 R30 2.01297 -0.00010 0.00000 0.00480 0.00507 2.01804 R31 2.79864 0.00061 0.00000 0.01553 0.01541 2.81405 R32 2.01873 -0.00152 0.00000 -0.01914 -0.01885 1.99988 R33 2.62675 0.00210 0.00000 0.00914 0.00918 2.63593 R34 2.25039 0.00150 0.00000 0.00668 0.00668 2.25707 A1 1.95682 0.00030 0.00000 0.00762 0.00750 1.96431 A2 1.86487 0.00030 0.00000 0.00295 0.00332 1.86819 A3 1.93283 -0.00023 0.00000 -0.00699 -0.00729 1.92553 A4 1.90500 -0.00052 0.00000 -0.01134 -0.01156 1.89344 A5 1.93837 -0.00001 0.00000 0.00568 0.00599 1.94437 A6 1.86178 0.00015 0.00000 0.00148 0.00147 1.86324 A7 2.10027 -0.00022 0.00000 -0.00506 -0.00518 2.09509 A8 2.03912 -0.00005 0.00000 -0.01678 -0.01632 2.02280 A9 1.44155 -0.00024 0.00000 -0.01090 -0.01128 1.43028 A10 1.64926 -0.00020 0.00000 0.00250 0.00235 1.65161 A11 1.45811 0.00005 0.00000 0.01944 0.01920 1.47730 A12 2.06913 0.00029 0.00000 0.01469 0.01432 2.08345 A13 1.47149 -0.00032 0.00000 0.00884 0.00897 1.48045 A14 2.16882 -0.00038 0.00000 -0.00627 -0.00648 2.16234 A15 2.16632 0.00041 0.00000 0.01698 0.01644 2.18276 A16 1.42739 0.00027 0.00000 -0.00231 -0.00170 1.42568 A17 0.81826 -0.00002 0.00000 -0.00037 -0.00029 0.81797 A18 2.08935 0.00028 0.00000 -0.00119 -0.00093 2.08841 A19 2.04033 0.00005 0.00000 -0.01258 -0.01275 2.02758 A20 1.45846 -0.00037 0.00000 0.01253 0.01245 1.47092 A21 1.44341 -0.00027 0.00000 -0.01779 -0.01791 1.42550 A22 2.07947 -0.00026 0.00000 0.01724 0.01719 2.09666 A23 1.70400 0.00029 0.00000 -0.00709 -0.00715 1.69685 A24 1.43313 0.00036 0.00000 -0.01035 -0.01035 1.42278 A25 2.14001 0.00031 0.00000 -0.00440 -0.00505 2.13496 A26 2.18270 -0.00005 0.00000 -0.01115 -0.01104 2.17167 A27 1.47115 -0.00020 0.00000 0.00860 0.00888 1.48003 A28 0.80466 0.00010 0.00000 -0.01150 -0.01141 0.79325 A29 1.96573 -0.00002 0.00000 -0.00695 -0.00755 1.95818 A30 1.90084 -0.00008 0.00000 -0.01481 -0.01657 1.88426 A31 1.94329 -0.00029 0.00000 0.00416 0.00477 1.94805 A32 1.50283 0.00014 0.00000 -0.03519 -0.03553 1.46730 A33 1.86443 0.00005 0.00000 -0.02085 -0.01930 1.84513 A34 1.92760 0.00012 0.00000 0.02075 0.02038 1.94797 A35 1.85675 0.00024 0.00000 0.01734 0.01731 1.87406 A36 2.78604 -0.00011 0.00000 0.00026 -0.00510 2.78094 A37 2.09496 -0.00013 0.00000 -0.00602 -0.00593 2.08903 A38 2.07206 0.00019 0.00000 0.00751 0.00729 2.07936 A39 2.08644 -0.00006 0.00000 -0.00574 -0.00577 2.08067 A40 2.01042 0.00002 0.00000 -0.02233 -0.02232 1.98809 A41 1.57470 0.00007 0.00000 0.01069 0.01059 1.58529 A42 2.07571 -0.00043 0.00000 -0.00409 -0.00407 2.07165 A43 2.09549 0.00016 0.00000 0.00535 0.00532 2.10081 A44 2.08558 0.00026 0.00000 -0.00343 -0.00350 2.08208 A45 1.85061 0.00057 0.00000 0.00350 0.00322 1.85383 A46 2.29398 0.00031 0.00000 0.00115 0.00129 2.29526 A47 2.13860 -0.00088 0.00000 -0.00464 -0.00451 2.13410 A48 1.07147 0.00022 0.00000 0.00568 0.00572 1.07719 A49 0.92037 0.00006 0.00000 0.00402 0.00414 0.92451 A50 1.23269 0.00030 0.00000 0.00375 0.00353 1.23622 A51 1.48085 0.00073 0.00000 0.00518 0.00517 1.48602 A52 1.93037 0.00007 0.00000 0.03498 0.03537 1.96574 A53 2.14469 -0.00019 0.00000 -0.04839 -0.04866 2.09603 A54 0.84231 0.00074 0.00000 -0.01179 -0.01178 0.83053 A55 1.62802 -0.00018 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0.04989 D131 -1.87286 0.00070 0.00000 0.04794 0.04816 -1.82470 D132 2.35983 0.00019 0.00000 0.03689 0.03712 2.39695 D133 -0.75642 0.00025 0.00000 0.00961 0.00936 -0.74706 D134 -1.81415 0.00009 0.00000 0.01005 0.01029 -1.80386 D135 -1.77278 0.00013 0.00000 -0.01670 -0.01657 -1.78935 D136 -2.21198 -0.00040 0.00000 -0.02460 -0.02232 -2.23430 D137 -2.18773 -0.00039 0.00000 0.01495 0.01534 -2.17239 D138 0.08285 0.00022 0.00000 0.02974 0.03000 0.11286 D139 2.85047 0.00017 0.00000 0.03550 0.03584 2.88631 D140 2.38384 0.00016 0.00000 0.01190 0.01126 2.39510 D141 1.32611 0.00000 0.00000 0.01235 0.01218 1.33829 D142 1.36748 0.00004 0.00000 -0.01441 -0.01467 1.35281 D143 0.92828 -0.00049 0.00000 -0.02231 -0.02042 0.90786 D144 0.95253 -0.00048 0.00000 0.01725 0.01724 0.96977 D145 -3.06007 0.00013 0.00000 0.03204 0.03190 -3.02817 D146 -0.29245 0.00008 0.00000 0.03779 0.03773 -0.25472 D147 -0.15426 0.00018 0.00000 -0.00230 -0.00198 -0.15624 D148 2.98852 0.00026 0.00000 -0.00434 -0.00367 2.98485 D149 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1.71455 D167 -2.72077 -0.00046 0.00000 -0.05653 -0.05604 -2.77682 D168 -0.01977 -0.00021 0.00000 -0.07111 -0.07100 -0.09077 D169 1.83933 -0.00008 0.00000 0.01811 0.01814 1.85747 D170 -1.29199 0.00000 0.00000 0.02924 0.02900 -1.26299 D171 0.76756 -0.00031 0.00000 0.02117 0.02186 0.78941 D172 -2.36377 -0.00024 0.00000 0.03229 0.03272 -2.33105 D173 1.42399 0.00001 0.00000 0.03454 0.03496 1.45895 D174 -1.70733 0.00009 0.00000 0.04567 0.04582 -1.66152 D175 2.23294 -0.00012 0.00000 0.02397 0.02336 2.25630 D176 -0.89838 -0.00005 0.00000 0.03510 0.03422 -0.86416 D177 -0.10506 0.00029 0.00000 0.03933 0.03955 -0.06551 D178 3.04681 0.00037 0.00000 0.05045 0.05041 3.09721 D179 -2.84070 0.00012 0.00000 0.05531 0.05590 -2.78481 D180 0.31116 0.00019 0.00000 0.06644 0.06675 0.37792 D181 0.16153 -0.00026 0.00000 -0.02104 -0.02157 0.13996 D182 -2.98924 -0.00032 0.00000 -0.03098 -0.03128 -3.02052 Item Value Threshold Converged? Maximum Force 0.002456 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.137207 0.001800 NO RMS Displacement 0.027101 0.001200 NO Predicted change in Energy=-6.864042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820848 -0.253887 -0.352260 2 6 0 -0.372563 0.127410 -0.087793 3 6 0 -1.975746 2.294127 -0.456242 4 6 0 -2.723921 0.986928 -0.637624 5 1 0 -1.826404 -0.892304 -1.229226 6 1 0 -2.209282 -0.845007 0.466311 7 1 0 -3.013720 0.956612 -1.683254 8 1 0 -3.633549 0.962588 -0.048800 9 6 0 0.152780 1.254386 -0.655138 10 1 0 1.216857 1.366275 -0.727213 11 6 0 -0.665258 2.377869 -0.822916 12 1 0 -0.213763 3.332837 -1.006616 13 1 0 -2.579475 3.182965 -0.403075 14 1 0 0.278927 -0.674639 0.185070 15 6 0 -0.874001 3.236160 1.927694 16 6 0 -1.628132 1.972733 1.782292 17 6 0 -0.762661 0.922782 1.920798 18 6 0 0.597383 1.494898 2.121993 19 8 0 0.473409 2.879286 2.004595 20 1 0 -2.684957 1.945599 1.933267 21 1 0 -0.996539 -0.048459 2.270048 22 8 0 -1.236959 4.373775 1.980348 23 8 0 1.647425 0.963157 2.325042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520810 0.000000 3 C 2.554835 2.720407 0.000000 4 C 1.560960 2.563196 1.517047 0.000000 5 H 1.084747 2.111005 3.282248 2.164958 0.000000 6 H 1.081833 2.150852 3.280214 2.199889 1.738873 7 H 2.158656 3.195119 2.090908 1.085470 2.243736 8 H 2.204038 3.366463 2.165020 1.083849 2.846015 9 C 2.502365 1.366726 2.377235 2.889161 2.975740 10 H 3.463115 2.114214 3.335723 3.960007 3.822909 11 C 2.912567 2.385507 1.363393 2.491413 3.493906 12 H 3.984407 3.338296 2.118116 3.455479 4.527912 13 H 3.519951 3.782365 1.075802 2.213246 4.225809 14 H 2.207898 1.068726 3.782644 3.529125 2.545590 15 C 4.274944 3.738711 2.790057 3.880993 5.283695 16 C 3.090516 2.911853 2.288047 2.833471 4.161368 17 C 2.769676 2.195275 3.000413 3.224311 3.787973 18 C 3.876599 2.773801 3.729215 4.347939 4.775369 19 O 4.542594 3.559014 3.520865 4.559086 5.474635 20 H 3.287562 3.568987 2.516784 2.744094 4.334994 21 H 2.756481 2.445341 3.725481 3.537009 3.694004 22 O 5.215097 4.801667 3.287508 4.531618 6.195191 23 O 4.547314 3.255856 4.757560 5.280778 5.305002 6 7 8 9 10 6 H 0.000000 7 H 2.917804 0.000000 8 H 2.358236 1.748045 0.000000 9 C 3.353273 3.342517 3.845657 0.000000 10 H 4.248846 4.356560 4.914228 1.072368 0.000000 11 C 3.799084 2.876704 3.378317 1.399839 2.138887 12 H 4.858600 3.734173 4.269711 2.139591 2.447878 13 H 4.137322 2.604626 2.483275 3.353830 4.221086 14 H 2.509842 4.122273 4.247667 2.107842 2.424315 15 C 4.535917 4.776368 4.085433 3.413610 3.862213 16 C 3.163731 3.868122 2.897411 3.103020 3.841792 17 C 2.708011 4.249424 3.481796 2.753805 3.335737 18 C 4.011708 5.273492 4.785026 2.822760 2.918607 19 O 4.840817 5.427429 4.975668 3.133255 3.210093 20 H 3.188371 3.763696 2.407224 3.902611 4.757933 21 H 2.314886 4.550581 3.654189 3.402213 3.985495 22 O 5.520271 5.315624 4.636516 4.313670 4.732563 23 O 4.647421 6.147581 5.789975 3.346678 3.108723 11 12 13 14 15 11 C 0.000000 12 H 1.072175 0.000000 13 H 2.118649 2.446082 0.000000 14 H 3.350421 4.209836 4.837095 0.000000 15 C 2.888961 3.009226 2.888591 4.433997 0.000000 16 C 2.806843 3.410034 2.673115 3.632708 1.478548 17 C 3.107207 3.831372 3.716131 2.578645 2.316067 18 C 3.323610 3.718087 4.395220 2.925744 2.287950 19 O 3.089143 3.121748 3.899897 3.997359 1.395990 20 H 3.444210 4.083399 2.645883 4.325095 2.223767 21 H 3.945027 4.773095 4.482564 2.523103 3.304686 22 O 3.488376 3.324520 2.983468 5.568430 1.195273 23 O 4.154461 4.492143 5.498804 3.022357 3.417896 16 17 18 19 20 16 C 0.000000 17 C 1.367706 0.000000 18 C 2.301442 1.489133 0.000000 19 O 2.299507 2.315772 1.394876 0.000000 20 H 1.067900 2.177506 3.318509 3.294258 0.000000 21 H 2.173023 1.058293 2.223614 3.286777 2.634472 22 O 2.440747 3.483943 3.416548 2.271441 2.827534 23 O 3.470315 2.444086 1.194389 2.269922 4.459620 21 22 23 21 H 0.000000 22 O 4.438229 0.000000 23 O 2.831420 4.480044 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 -2.364413 0.725390 -0.605639 2 6 0 -1.259931 1.371966 0.215897 3 6 0 -1.256611 -1.341654 0.407910 4 6 0 -2.407678 -0.825589 -0.434797 5 1 0 -3.304522 1.136536 -0.253744 6 1 0 -2.271626 1.005502 -1.646451 7 1 0 -3.309772 -1.076827 0.114157 8 1 0 -2.459798 -1.331398 -1.391964 9 6 0 -0.840870 0.788232 1.378473 10 1 0 -0.301418 1.369493 2.100345 11 6 0 -0.815990 -0.608420 1.469543 12 1 0 -0.247097 -1.073170 2.250521 13 1 0 -1.083264 -2.402901 0.375433 14 1 0 -1.135205 2.425095 0.083465 15 6 0 1.453390 -1.161110 -0.230618 16 6 0 0.346472 -0.679348 -1.084282 17 6 0 0.361044 0.688219 -1.097178 18 6 0 1.470598 1.126643 -0.206004 19 8 0 2.009283 -0.026934 0.363870 20 1 0 -0.091500 -1.314339 -1.822779 21 1 0 0.010945 1.317670 -1.872552 22 8 0 1.870451 -2.261341 -0.020311 23 8 0 1.879914 2.218070 0.054407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2377789 0.8889628 0.6695982 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 823.6169329843 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) = -605.609335934 A.U. after 14 cycles Convg = 0.6557D-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 -0.000362062 -0.000613227 0.001622868 2 6 -0.005427797 -0.002599653 -0.004674688 3 6 -0.006952953 0.000813067 0.001283706 4 6 0.002744170 -0.001155959 -0.000756774 5 1 0.000275061 -0.000190151 0.000307869 6 1 -0.000716428 0.000017545 -0.000022947 7 1 -0.002294561 -0.000059856 0.000770478 8 1 0.002286687 0.000401146 -0.000331190 9 6 0.003320256 0.004385444 -0.000257806 10 1 0.000053662 -0.000100191 -0.000877739 11 6 0.003948211 -0.000181187 0.001733211 12 1 -0.000114731 -0.000036625 -0.000439713 13 1 0.002298455 -0.000248173 0.000267184 14 1 0.003155820 -0.002382338 0.001778634 15 6 -0.002597899 0.006376281 -0.000918047 16 6 -0.006356188 0.000459875 0.002039998 17 6 0.004388211 0.013018889 -0.000660533 18 6 0.007372807 -0.003831281 0.000857553 19 8 -0.002881138 -0.005086619 0.000142352 20 1 0.002139340 0.001247771 -0.000345822 21 1 -0.000614020 -0.006275847 -0.000332885 22 8 0.001514789 -0.006194393 -0.000999296 23 8 -0.005179693 0.002235481 -0.000186414 ------------------------------------------------------------------- Cartesian Forces: Max 0.013018889 RMS 0.003215378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006399586 RMS 0.000845315 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02639 -0.00063 0.00112 0.00369 0.00470 Eigenvalues --- 0.00491 0.00550 0.00727 0.00920 0.00992 Eigenvalues --- 0.01110 0.01222 0.01253 0.01420 0.01612 Eigenvalues --- 0.01758 0.01841 0.02014 0.02131 0.02307 Eigenvalues --- 0.02376 0.02667 0.02751 0.02893 0.03240 Eigenvalues --- 0.03482 0.03572 0.03711 0.03830 0.05175 Eigenvalues --- 0.05673 0.06452 0.06618 0.07757 0.09076 Eigenvalues --- 0.11331 0.12506 0.12978 0.13531 0.16084 Eigenvalues --- 0.17872 0.19961 0.20853 0.22112 0.24190 Eigenvalues --- 0.24509 0.25631 0.26036 0.26797 0.27387 Eigenvalues --- 0.28346 0.28793 0.29535 0.29959 0.37089 Eigenvalues --- 0.39879 0.40199 0.40472 0.40566 0.40654 Eigenvalues --- 0.42105 0.63638 0.67385 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R7 1 -0.33856 -0.29542 -0.23391 -0.21577 -0.21242 R14 R15 R9 R22 R18 1 -0.20288 -0.20264 -0.19145 -0.13641 -0.13161 RFO step: Lambda0=6.626536788D-08 Lambda=-1.42069312D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02710046 RMS(Int)= 0.00457368 Iteration 2 RMS(Cart)= 0.00139838 RMS(Int)= 0.00047307 Iteration 3 RMS(Cart)= 0.00000892 RMS(Int)= 0.00047296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87391 0.00026 0.00000 -0.00439 -0.00391 2.87000 R2 2.94979 0.00022 0.00000 -0.00180 -0.00046 2.94933 R3 2.04987 -0.00014 0.00000 0.00031 0.00031 2.05018 R4 2.04437 0.00023 0.00000 -0.00011 -0.00011 2.04426 R5 2.58274 0.00324 0.00000 0.00698 0.00733 2.59007 R6 2.01960 0.00271 0.00000 0.00837 0.00870 2.02830 R7 5.50260 0.00134 0.00000 0.04710 0.04601 5.54861 R8 4.14847 0.00002 0.00000 0.03805 0.03800 4.18647 R9 4.62102 0.00061 0.00000 0.00582 0.00585 4.62687 R10 2.86680 0.00072 0.00000 0.00112 0.00064 2.86745 R11 2.57644 0.00327 0.00000 0.01018 0.01021 2.58665 R12 2.03297 -0.00110 0.00000 -0.00280 -0.00294 2.03003 R13 4.32378 -0.00024 0.00000 -0.06852 -0.06841 4.25538 R14 5.66996 0.00009 0.00000 -0.06168 -0.06192 5.60804 R15 4.75603 -0.00088 0.00000 -0.06156 -0.06143 4.69461 R16 2.05124 -0.00013 0.00000 -0.00067 -0.00067 2.05057 R17 2.04818 -0.00145 0.00000 -0.00569 -0.00465 2.04353 R18 5.35448 -0.00026 0.00000 -0.06592 -0.06671 5.28777 R19 5.47531 -0.00105 0.00000 -0.17183 -0.17204 5.30327 R20 2.02648 0.00010 0.00000 -0.00031 -0.00031 2.02617 R21 2.64531 -0.00071 0.00000 -0.00601 -0.00574 2.63957 R22 5.20394 0.00095 0.00000 0.02167 0.02201 5.22595 R23 2.02612 -0.00001 0.00000 -0.00008 -0.00008 2.02604 R24 5.05146 -0.00072 0.00000 -0.07506 -0.07467 4.97678 R25 4.87293 0.00128 0.00000 0.03818 0.03816 4.91109 R26 2.79405 -0.00272 0.00000 0.00224 0.00213 2.79618 R27 2.63804 0.00004 0.00000 -0.00158 -0.00129 2.63674 R28 2.25874 -0.00640 0.00000 -0.00580 -0.00580 2.25294 R29 2.58459 0.00097 0.00000 0.00492 0.00459 2.58918 R30 2.01804 -0.00159 0.00000 -0.00405 -0.00403 2.01401 R31 2.81405 -0.00178 0.00000 -0.01077 -0.01085 2.80320 R32 1.99988 0.00451 0.00000 0.01065 0.01064 2.01053 R33 2.63593 -0.00261 0.00000 -0.00196 -0.00174 2.63419 R34 2.25707 -0.00558 0.00000 -0.00456 -0.00456 2.25251 A1 1.96431 -0.00007 0.00000 -0.00068 -0.00104 1.96327 A2 1.86819 -0.00019 0.00000 -0.00321 -0.00266 1.86552 A3 1.92553 0.00042 0.00000 0.00455 0.00423 1.92976 A4 1.89344 0.00013 0.00000 0.00461 0.00437 1.89781 A5 1.94437 -0.00022 0.00000 -0.00489 -0.00442 1.93995 A6 1.86324 -0.00007 0.00000 -0.00028 -0.00034 1.86290 A7 2.09509 0.00052 0.00000 0.00230 0.00206 2.09714 A8 2.02280 0.00041 0.00000 0.00723 0.00783 2.03062 A9 1.43028 -0.00027 0.00000 0.00725 0.00659 1.43687 A10 1.65161 -0.00002 0.00000 -0.00695 -0.00740 1.64421 A11 1.47730 -0.00044 0.00000 -0.02074 -0.02102 1.45628 A12 2.08345 -0.00063 0.00000 -0.00284 -0.00316 2.08029 A13 1.48045 -0.00007 0.00000 -0.01658 -0.01629 1.46417 A14 2.16234 0.00046 0.00000 -0.00303 -0.00329 2.15906 A15 2.18276 -0.00011 0.00000 -0.00434 -0.00462 2.17814 A16 1.42568 -0.00062 0.00000 0.01126 0.01162 1.43730 A17 0.81797 0.00076 0.00000 -0.00284 -0.00285 0.81513 A18 2.08841 -0.00021 0.00000 0.00541 0.00563 2.09404 A19 2.02758 0.00049 0.00000 0.00650 0.00648 2.03406 A20 1.47092 -0.00018 0.00000 -0.01506 -0.01541 1.45551 A21 1.42550 0.00014 0.00000 0.00619 0.00598 1.43149 A22 2.09666 -0.00017 0.00000 -0.01213 -0.01222 2.08443 A23 1.69685 -0.00011 0.00000 0.01067 0.01064 1.70749 A24 1.42278 -0.00039 0.00000 0.01632 0.01647 1.43925 A25 2.13496 -0.00039 0.00000 0.01546 0.01510 2.15005 A26 2.17167 0.00022 0.00000 0.00103 0.00116 2.17282 A27 1.48003 0.00019 0.00000 -0.01844 -0.01827 1.46175 A28 0.79325 0.00008 0.00000 0.01217 0.01225 0.80550 A29 1.95818 0.00047 0.00000 0.00400 0.00315 1.96134 A30 1.88426 -0.00036 0.00000 0.01210 0.01105 1.89532 A31 1.94805 -0.00013 0.00000 -0.00689 -0.00600 1.94206 A32 1.46730 0.00025 0.00000 0.04339 0.04293 1.51023 A33 1.84513 0.00042 0.00000 0.01368 0.01550 1.86063 A34 1.94797 -0.00034 0.00000 -0.01269 -0.01328 1.93470 A35 1.87406 -0.00006 0.00000 -0.00865 -0.00916 1.86490 A36 2.78094 0.00043 0.00000 0.00479 -0.00052 2.78042 A37 2.08903 0.00047 0.00000 0.00383 0.00383 2.09286 A38 2.07936 -0.00046 0.00000 -0.00357 -0.00371 2.07564 A39 2.08067 0.00004 0.00000 0.00424 0.00422 2.08489 A40 1.98809 0.00038 0.00000 0.01913 0.01926 2.00735 A41 1.58529 -0.00018 0.00000 -0.01235 -0.01241 1.57288 A42 2.07165 0.00012 0.00000 0.00224 0.00224 2.07389 A43 2.10081 -0.00011 0.00000 -0.00393 -0.00392 2.09689 A44 2.08208 0.00006 0.00000 0.00275 0.00272 2.08480 A45 1.85383 -0.00156 0.00000 -0.00142 -0.00176 1.85206 A46 2.29526 0.00021 0.00000 -0.00172 -0.00155 2.29371 A47 2.13410 0.00135 0.00000 0.00314 0.00331 2.13740 A48 1.07719 0.00021 0.00000 -0.00256 -0.00254 1.07465 A49 0.92451 -0.00005 0.00000 -0.00013 0.00002 0.92453 A50 1.23622 -0.00025 0.00000 0.00191 0.00168 1.23789 A51 1.48602 0.00003 0.00000 0.00359 0.00360 1.48963 A52 1.96574 -0.00007 0.00000 -0.02329 -0.02295 1.94278 A53 2.09603 0.00020 0.00000 0.03107 0.03073 2.12676 A54 0.83053 -0.00005 0.00000 0.02289 0.02314 0.85367 A55 1.62450 -0.00026 0.00000 0.01239 0.01260 1.63710 A56 0.82531 0.00016 0.00000 0.01321 0.01334 0.83864 A57 2.18773 -0.00006 0.00000 0.02016 0.02023 2.20796 A58 1.63496 -0.00016 0.00000 -0.01619 -0.01637 1.61860 A59 1.29655 0.00017 0.00000 0.01326 0.01337 1.30992 A60 0.92084 0.00012 0.00000 0.02834 0.02887 0.94972 A61 2.36469 -0.00007 0.00000 0.04693 0.04744 2.41213 A62 1.80734 -0.00007 0.00000 -0.03088 -0.03186 1.77547 A63 0.92169 0.00041 0.00000 0.00955 0.01094 0.93263 A64 1.44552 -0.00021 0.00000 0.01737 0.01754 1.46306 A65 2.28571 -0.00039 0.00000 0.00525 0.00508 2.29079 A66 1.34373 0.00007 0.00000 -0.01157 -0.01157 1.33216 A67 1.89998 -0.00040 0.00000 -0.00912 -0.00889 1.89109 A68 2.10897 -0.00018 0.00000 -0.00449 -0.00468 2.10429 A69 2.20484 0.00073 0.00000 0.00898 0.00885 2.21369 A70 1.06166 0.00040 0.00000 0.00798 0.00794 1.06959 A71 1.67149 0.00019 0.00000 -0.01141 -0.01112 1.66037 A72 0.84771 0.00041 0.00000 0.00611 0.00605 0.85376 A73 1.48386 0.00089 0.00000 0.00628 0.00632 1.49018 A74 1.87622 0.00106 0.00000 0.02864 0.02876 1.90499 A75 2.20378 -0.00039 0.00000 -0.03462 -0.03457 2.16922 A76 0.81024 0.00077 0.00000 -0.00270 -0.00267 0.80757 A77 1.59399 0.00039 0.00000 -0.00738 -0.00759 1.58640 A78 1.34540 0.00002 0.00000 0.00501 0.00548 1.35088 A79 2.08596 -0.00017 0.00000 -0.01562 -0.01575 2.07021 A80 2.29561 0.00084 0.00000 0.00399 0.00330 2.29891 A81 1.53082 -0.00055 0.00000 -0.02742 -0.02708 1.50374 A82 1.31075 -0.00089 0.00000 -0.00359 -0.00313 1.30762 A83 1.87201 0.00145 0.00000 0.01205 0.01214 1.88415 A84 2.21193 -0.00045 0.00000 0.00151 0.00127 2.21320 A85 2.10580 -0.00089 0.00000 -0.00220 -0.00244 2.10336 A86 1.86373 -0.00241 0.00000 -0.00915 -0.00940 1.85432 A87 2.28479 0.00084 0.00000 0.00583 0.00595 2.29075 A88 2.13447 0.00157 0.00000 0.00344 0.00356 2.13803 A89 1.92212 0.00295 0.00000 0.00824 0.00839 1.93051 D1 -0.50186 0.00035 0.00000 -0.03944 -0.03897 -0.54083 D2 3.06575 -0.00023 0.00000 -0.05524 -0.05522 3.01053 D3 0.88078 -0.00004 0.00000 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-2.57469 -0.00005 0.00000 -0.02114 -0.02075 -2.59544 D41 0.07918 -0.00020 0.00000 -0.01697 -0.01715 0.06204 D42 0.95539 0.00038 0.00000 0.01185 0.01189 0.96728 D43 1.60436 0.00052 0.00000 0.02351 0.02370 1.62805 D44 1.85256 0.00043 0.00000 0.03710 0.03754 1.89010 D45 0.94217 0.00035 0.00000 0.00778 0.00772 0.94989 D46 -0.45649 0.00056 0.00000 -0.01651 -0.01633 -0.47282 D47 2.19738 0.00041 0.00000 -0.01234 -0.01273 2.18465 D48 3.09439 -0.00051 0.00000 -0.00607 -0.00599 3.08840 D49 -2.53983 -0.00038 0.00000 0.00559 0.00582 -2.53401 D50 -2.29163 -0.00047 0.00000 0.01917 0.01966 -2.27197 D51 3.08117 -0.00054 0.00000 -0.01014 -0.01015 3.07102 D52 1.68250 -0.00034 0.00000 -0.03443 -0.03420 1.64830 D53 -1.94681 -0.00049 0.00000 -0.03026 -0.03060 -1.97742 D54 -2.73693 0.00023 0.00000 0.04218 0.04226 -2.69466 D55 -2.08796 0.00036 0.00000 0.05384 0.05407 -2.03389 D56 -1.83976 0.00027 0.00000 0.06743 0.06792 -1.77184 D57 -2.75015 0.00020 0.00000 0.03811 0.03810 -2.71205 D58 2.13437 0.00040 0.00000 0.01382 0.01405 2.14842 D59 -1.49494 0.00026 0.00000 0.01799 0.01765 -1.47729 D60 -1.13314 0.00003 0.00000 -0.00065 -0.00048 -1.13362 D61 -2.99788 -0.00106 0.00000 -0.03930 -0.03892 -3.03680 D62 0.64073 -0.00019 0.00000 -0.04553 -0.04567 0.59506 D63 -1.40896 -0.00026 0.00000 -0.07048 -0.07040 -1.47936 D64 2.84205 -0.00027 0.00000 -0.06166 -0.06160 2.78045 D65 -2.89469 0.00006 0.00000 -0.04890 -0.04881 -2.94350 D66 1.33880 -0.00001 0.00000 -0.07386 -0.07354 1.26525 D67 -0.69338 -0.00002 0.00000 -0.06504 -0.06474 -0.75812 D68 -0.70043 0.00033 0.00000 -0.05427 -0.05426 -0.75469 D69 -2.75013 0.00026 0.00000 -0.07922 -0.07899 -2.82912 D70 1.50088 0.00025 0.00000 -0.07040 -0.07019 1.43069 D71 -1.49877 0.00023 0.00000 -0.06819 -0.06803 -1.56680 D72 2.73472 0.00016 0.00000 -0.09314 -0.09276 2.64195 D73 0.70254 0.00015 0.00000 -0.08432 -0.08396 0.61858 D74 -0.60579 0.00056 0.00000 0.00307 0.00315 -0.60264 D75 2.79239 0.00025 0.00000 -0.00200 -0.00187 2.79052 D76 2.94534 0.00015 0.00000 0.00215 0.00199 2.94733 D77 0.06034 -0.00016 0.00000 -0.00292 -0.00303 0.05731 D78 1.11999 0.00021 0.00000 0.00621 0.00601 1.12600 D79 -1.76502 -0.00011 0.00000 0.00115 0.00100 -1.76402 D80 0.76272 0.00017 0.00000 -0.00620 -0.00643 0.75629 D81 -2.12229 -0.00015 0.00000 -0.01126 -0.01144 -2.13374 D82 1.12887 0.00033 0.00000 0.02603 0.02615 1.15503 D83 -1.75613 0.00001 0.00000 0.02096 0.02114 -1.73500 D84 -0.97717 -0.00010 0.00000 -0.00163 -0.00165 -0.97882 D85 -2.53443 0.00042 0.00000 0.00532 0.00582 -2.52861 D86 1.01457 -0.00007 0.00000 -0.03495 -0.03467 0.97990 D87 1.11484 -0.00050 0.00000 0.01879 0.01884 1.13368 D88 1.69158 0.00022 0.00000 0.01454 0.01464 1.70622 D89 1.12912 -0.00033 0.00000 0.02141 0.02159 1.15071 D90 2.63032 -0.00074 0.00000 -0.00861 -0.00819 2.62213 D91 -0.04749 -0.00008 0.00000 0.00705 0.00745 -0.04004 D92 -1.00015 -0.00040 0.00000 0.01306 0.01297 -0.98718 D93 -0.42342 0.00032 0.00000 0.00880 0.00878 -0.41464 D94 -0.98587 -0.00024 0.00000 0.01568 0.01572 -0.97015 D95 0.51533 -0.00065 0.00000 -0.01434 -0.01406 0.50127 D96 -2.16248 0.00002 0.00000 0.00131 0.00159 -2.16089 D97 -3.10971 0.00004 0.00000 0.01621 0.01604 -3.09367 D98 -2.53298 0.00075 0.00000 0.01196 0.01184 -2.52113 D99 -3.09543 0.00020 0.00000 0.01883 0.01879 -3.07664 D100 -1.59423 -0.00021 0.00000 -0.01119 -0.01099 -1.60522 D101 2.01114 0.00046 0.00000 0.00447 0.00466 2.01580 D102 2.57991 -0.00012 0.00000 0.04227 0.04188 2.62179 D103 -3.12654 0.00059 0.00000 0.03801 0.03768 -3.08886 D104 2.59419 0.00004 0.00000 0.04489 0.04463 2.63881 D105 -2.18780 -0.00037 0.00000 0.01487 0.01485 -2.17295 D106 1.41758 0.00030 0.00000 0.03052 0.03049 1.44807 D107 0.49691 0.00006 0.00000 -0.02053 -0.02051 0.47640 D108 2.65256 -0.00004 0.00000 -0.03304 -0.03323 2.61933 D109 2.12356 -0.00002 0.00000 -0.06811 -0.06825 2.05530 D110 0.09413 0.00066 0.00000 -0.05147 -0.05140 0.04272 D111 -2.11841 -0.00013 0.00000 -0.06405 -0.06377 -2.18218 D112 -1.72131 -0.00034 0.00000 -0.21145 -0.21132 -1.93263 D113 0.43434 -0.00043 0.00000 -0.22396 -0.22404 0.21030 D114 -0.09466 -0.00042 0.00000 -0.25903 -0.25906 -0.35372 D115 -2.12409 0.00026 0.00000 -0.24239 -0.24222 -2.36631 D116 1.94655 -0.00053 0.00000 -0.25497 -0.25458 1.69198 D117 -0.03969 0.00000 0.00000 0.02390 0.02381 -0.01588 D118 2.84812 0.00029 0.00000 0.02791 0.02780 2.87591 D119 -2.90288 -0.00028 0.00000 0.00535 0.00532 -2.89756 D120 -0.01506 0.00000 0.00000 0.00937 0.00930 -0.00576 D121 -0.83994 0.00006 0.00000 0.02150 0.02157 -0.81838 D122 2.04787 0.00035 0.00000 0.02551 0.02555 2.07342 D123 2.54865 0.00040 0.00000 -0.00080 -0.00100 2.54766 D124 -1.41612 0.00016 0.00000 0.00761 0.00758 -1.40853 D125 2.19155 0.00045 0.00000 -0.02183 -0.02168 2.16988 D126 0.31696 -0.00095 0.00000 -0.03569 -0.03561 0.28135 D127 -1.74457 0.00008 0.00000 -0.03509 -0.03498 -1.77955 D128 0.40699 0.00033 0.00000 -0.00477 -0.00486 0.40212 D129 2.72540 0.00010 0.00000 0.00364 0.00371 2.72912 D130 0.04989 0.00039 0.00000 -0.02579 -0.02555 0.02434 D131 -1.82470 -0.00101 0.00000 -0.03965 -0.03948 -1.86418 D132 2.39695 0.00002 0.00000 -0.03906 -0.03885 2.35811 D133 -0.74706 -0.00027 0.00000 -0.01010 -0.01054 -0.75760 D134 -1.80386 -0.00040 0.00000 -0.01690 -0.01678 -1.82064 D135 -1.78935 -0.00017 0.00000 0.00213 0.00249 -1.78686 D136 -2.23430 0.00018 0.00000 -0.00557 -0.00408 -2.23838 D137 -2.17239 -0.00023 0.00000 -0.02607 -0.02590 -2.19829 D138 0.11286 -0.00077 0.00000 -0.01571 -0.01568 0.09718 D139 2.88631 -0.00024 0.00000 -0.02539 -0.02529 2.86102 D140 2.39510 -0.00016 0.00000 -0.01489 -0.01553 2.37957 D141 1.33829 -0.00029 0.00000 -0.02169 -0.02177 1.31652 D142 1.35281 -0.00006 0.00000 -0.00266 -0.00251 1.35030 D143 0.90786 0.00028 0.00000 -0.01036 -0.00907 0.89878 D144 0.96977 -0.00012 0.00000 -0.03086 -0.03089 0.93888 D145 -3.02817 -0.00066 0.00000 -0.02050 -0.02067 -3.04884 D146 -0.25472 -0.00013 0.00000 -0.03018 -0.03028 -0.28500 D147 -0.15624 0.00007 0.00000 0.00496 0.00523 -0.15101 D148 2.98485 -0.00002 0.00000 0.00920 0.00967 2.99451 D149 0.88746 0.00031 0.00000 0.02706 0.02690 0.91436 D150 0.43756 -0.00068 0.00000 0.05484 0.05483 0.49239 D151 2.22938 0.00038 0.00000 0.02941 0.02957 2.25895 D152 -1.36776 0.00046 0.00000 0.05524 0.05540 -1.31236 D153 1.23035 0.00001 0.00000 0.04298 0.04250 1.27285 D154 0.78045 -0.00098 0.00000 0.07077 0.07043 0.85088 D155 2.57227 0.00008 0.00000 0.04533 0.04517 2.61744 D156 -1.02487 0.00016 0.00000 0.07117 0.07100 -0.95387 D157 0.32201 -0.00023 0.00000 0.03415 0.03415 0.35616 D158 -0.12789 -0.00123 0.00000 0.06194 0.06209 -0.06580 D159 1.66393 -0.00016 0.00000 0.03650 0.03683 1.70075 D160 -1.93321 -0.00009 0.00000 0.06234 0.06265 -1.87056 D161 -1.37079 0.00060 0.00000 0.01585 0.01545 -1.35534 D162 -1.82069 -0.00039 0.00000 0.04364 0.04338 -1.77731 D163 -0.02887 0.00067 0.00000 0.01820 0.01812 -0.01075 D164 2.65718 0.00075 0.00000 0.04403 0.04395 2.70112 D165 2.16445 0.00030 0.00000 0.03013 0.02982 2.19427 D166 1.71455 -0.00070 0.00000 0.05792 0.05775 1.77230 D167 -2.77682 0.00037 0.00000 0.03248 0.03249 -2.74433 D168 -0.09077 0.00044 0.00000 0.05831 0.05832 -0.03245 D169 1.85747 0.00028 0.00000 -0.01033 -0.01055 1.84692 D170 -1.26299 0.00024 0.00000 -0.01730 -0.01763 -1.28062 D171 0.78941 -0.00014 0.00000 -0.01357 -0.01322 0.77619 D172 -2.33105 -0.00018 0.00000 -0.02054 -0.02030 -2.35135 D173 1.45895 -0.00042 0.00000 -0.02363 -0.02345 1.43550 D174 -1.66152 -0.00045 0.00000 -0.03060 -0.03053 -1.69204 D175 2.25630 0.00054 0.00000 -0.01787 -0.01829 2.23801 D176 -0.86416 0.00051 0.00000 -0.02484 -0.02536 -0.88953 D177 -0.06551 -0.00049 0.00000 -0.01436 -0.01414 -0.07965 D178 3.09721 -0.00052 0.00000 -0.02133 -0.02121 3.07600 D179 -2.78481 -0.00064 0.00000 -0.03915 -0.03885 -2.82366 D180 0.37792 -0.00068 0.00000 -0.04612 -0.04593 0.33199 D181 0.13996 0.00023 0.00000 0.00517 0.00485 0.14481 D182 -3.02052 0.00026 0.00000 0.01146 0.01121 -3.00931 Item Value Threshold Converged? Maximum Force 0.006400 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.178718 0.001800 NO RMS Displacement 0.027881 0.001200 NO Predicted change in Energy=-9.794011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796276 -0.264612 -0.375754 2 6 0 -0.356159 0.131226 -0.100177 3 6 0 -1.980434 2.285461 -0.443701 4 6 0 -2.722186 0.971234 -0.602056 5 1 0 -1.790565 -0.865808 -1.278837 6 1 0 -2.175061 -0.896250 0.416580 7 1 0 -3.091667 0.944600 -1.621984 8 1 0 -3.587377 0.937099 0.045773 9 6 0 0.163053 1.271275 -0.656292 10 1 0 1.225583 1.392604 -0.733303 11 6 0 -0.668897 2.380728 -0.823706 12 1 0 -0.234122 3.340517 -1.021808 13 1 0 -2.582480 3.173954 -0.397574 14 1 0 0.308807 -0.660682 0.187463 15 6 0 -0.853998 3.246821 1.903361 16 6 0 -1.640351 2.001154 1.764088 17 6 0 -0.792094 0.936135 1.917248 18 6 0 0.573536 1.468416 2.145681 19 8 0 0.480176 2.852664 2.010576 20 1 0 -2.694768 2.005634 1.919150 21 1 0 -1.051144 -0.043659 2.241029 22 8 0 -1.186991 4.391344 1.926471 23 8 0 1.602416 0.916235 2.385072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518738 0.000000 3 C 2.557616 2.719743 0.000000 4 C 1.560717 2.560387 1.517388 0.000000 5 H 1.084910 2.107329 3.265578 2.168103 0.000000 6 H 1.081775 2.152010 3.301703 2.196465 1.738735 7 H 2.166407 3.234265 2.102640 1.085116 2.255702 8 H 2.197689 3.333392 2.154050 1.081389 2.869424 9 C 2.505318 1.370604 2.380820 2.901305 2.961639 10 H 3.464944 2.119866 3.340600 3.972363 3.807254 11 C 2.910235 2.383602 1.368798 2.500360 3.464863 12 H 3.981792 3.341234 2.120603 3.461237 4.492411 13 H 3.527369 3.781950 1.074248 2.216598 4.209921 14 H 2.214827 1.073330 3.784013 3.531772 2.568945 15 C 4.290968 3.737504 2.775206 3.865946 5.283678 16 C 3.120405 2.936199 2.251848 2.798167 4.183470 17 C 2.776334 2.215383 2.967645 3.173859 3.802486 18 C 3.870016 2.774219 3.727630 4.319611 4.771257 19 O 4.538084 3.544145 3.521334 4.541008 5.459262 20 H 3.350803 3.613887 2.484279 2.725291 4.392024 21 H 2.729761 2.448435 3.673711 3.450438 3.689462 22 O 5.229665 4.790218 3.268335 4.521884 6.186756 23 O 4.535159 3.260172 4.765874 5.256248 5.302096 6 7 8 9 10 6 H 0.000000 7 H 2.895623 0.000000 8 H 2.343779 1.739884 0.000000 9 C 3.363925 3.410641 3.830181 0.000000 10 H 4.257401 4.430475 4.896839 1.072205 0.000000 11 C 3.813846 2.927375 3.370101 1.396801 2.138601 12 H 4.877130 3.777061 4.261510 2.138484 2.451191 13 H 4.170779 2.593929 2.491966 3.350384 4.217496 14 H 2.505512 4.173039 4.213458 2.113203 2.429871 15 C 4.595732 4.768169 4.031973 3.389543 3.835984 16 C 3.239852 3.832506 2.806372 3.105355 3.849789 17 C 2.742669 4.220695 3.363930 2.765454 3.362262 18 C 4.016991 5.282366 4.690960 2.838735 2.952873 19 O 4.862660 5.440060 4.906610 3.116656 3.196291 20 H 3.308888 3.717922 2.334107 3.916545 4.772889 21 H 2.306234 4.479202 3.494783 3.405553 4.011607 22 O 5.587012 5.300883 4.607677 4.269440 4.678392 23 O 4.629190 6.171848 5.692689 3.383448 3.176978 11 12 13 14 15 11 C 0.000000 12 H 1.072133 0.000000 13 H 2.114852 2.435611 0.000000 14 H 3.350902 4.215057 4.838001 0.000000 15 C 2.867277 2.991595 2.878760 4.423235 0.000000 16 C 2.790068 3.395967 2.633600 3.656548 1.479674 17 C 3.100783 3.838026 3.683982 2.598839 2.311557 18 C 3.345626 3.766970 4.397437 2.904782 2.293316 19 O 3.094551 3.153344 3.909256 3.961908 1.395305 20 H 3.430468 4.060287 2.597073 4.373723 2.220187 21 H 3.926368 4.771402 4.433988 2.539157 3.313629 22 O 3.445936 3.271780 2.971635 5.548381 1.192205 23 O 4.195219 4.566930 5.509426 2.998262 3.420183 16 17 18 19 20 16 C 0.000000 17 C 1.370133 0.000000 18 C 2.308836 1.483392 0.000000 19 O 2.298361 2.302274 1.393956 0.000000 20 H 1.065767 2.182659 3.319900 3.287262 0.000000 21 H 2.180802 1.063925 2.221496 3.284316 2.646641 22 O 2.438220 3.477715 3.419213 2.270255 2.822244 23 O 3.475372 2.439863 1.191976 2.269235 4.457541 21 22 23 21 H 0.000000 22 O 4.448219 0.000000 23 O 2.825513 4.479675 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 -2.374178 0.752633 -0.561453 2 6 0 -1.261074 1.365701 0.270241 3 6 0 -1.250387 -1.352584 0.358632 4 6 0 -2.385825 -0.806254 -0.486810 5 1 0 -3.310060 1.127711 -0.160866 6 1 0 -2.314937 1.093907 -1.586274 7 1 0 -3.307686 -1.122938 -0.009987 8 1 0 -2.376520 -1.246397 -1.474529 9 6 0 -0.830338 0.740992 1.411627 10 1 0 -0.292601 1.296283 2.154670 11 6 0 -0.815803 -0.655111 1.453290 12 1 0 -0.262736 -1.153727 2.224632 13 1 0 -1.078742 -2.411688 0.305292 14 1 0 -1.116529 2.424170 0.166383 15 6 0 1.455570 -1.153078 -0.224258 16 6 0 0.345320 -0.685671 -1.083507 17 6 0 0.350870 0.684443 -1.088230 18 6 0 1.460861 1.140217 -0.216084 19 8 0 2.004511 -0.008923 0.355785 20 1 0 -0.070608 -1.325504 -1.827467 21 1 0 -0.034931 1.320812 -1.848578 22 8 0 1.872586 -2.247235 -0.000045 23 8 0 1.872309 2.232364 0.026264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366616 0.8925822 0.6713004 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 824.2357896591 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) = -605.610268566 A.U. after 14 cycles Convg = 0.6545D-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 -0.000138148 -0.000076557 0.000419884 2 6 -0.000882569 -0.000790931 -0.001232927 3 6 -0.001665613 0.000094074 0.000555958 4 6 0.001095886 -0.000276727 -0.000403990 5 1 -0.000006086 0.000031519 0.000046873 6 1 -0.000130481 -0.000002841 0.000008065 7 1 -0.000397001 0.000066089 0.000152046 8 1 0.000194720 -0.000074119 0.000336569 9 6 0.000631106 0.000735658 0.000280225 10 1 0.000034307 -0.000036201 -0.000260645 11 6 0.000850352 0.000049139 0.000569016 12 1 -0.000007803 0.000028120 -0.000105028 13 1 0.000453820 0.000032507 0.000027223 14 1 0.000560473 -0.000205825 0.000334836 15 6 -0.000306130 0.000595624 -0.000075787 16 6 -0.001077483 0.000086080 0.000217629 17 6 0.000463698 0.002745561 -0.000195183 18 6 0.000914773 -0.000360240 0.000045165 19 8 -0.000606988 -0.001048870 -0.000010909 20 1 0.000572618 0.000187532 -0.000141484 21 1 -0.000048359 -0.001224534 -0.000216902 22 8 0.000242018 -0.000791384 -0.000431341 23 8 -0.000747112 0.000236328 0.000080708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002745561 RMS 0.000615839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000861237 RMS 0.000154648 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 16 17 18 19 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 --- -0.02633 0.00026 0.00146 0.00280 0.00379 Eigenvalues --- 0.00495 0.00531 0.00725 0.00932 0.01002 Eigenvalues --- 0.01113 0.01228 0.01312 0.01427 0.01618 Eigenvalues --- 0.01771 0.01912 0.02086 0.02186 0.02315 Eigenvalues --- 0.02422 0.02728 0.02875 0.02922 0.03471 Eigenvalues --- 0.03515 0.03616 0.03711 0.03892 0.05147 Eigenvalues --- 0.05670 0.06456 0.06586 0.07771 0.09124 Eigenvalues --- 0.11342 0.12509 0.13007 0.13552 0.16154 Eigenvalues --- 0.17946 0.19948 0.20870 0.22214 0.24148 Eigenvalues --- 0.24536 0.25649 0.25952 0.26905 0.27327 Eigenvalues --- 0.28324 0.28789 0.29596 0.30039 0.37049 Eigenvalues --- 0.39879 0.40200 0.40472 0.40565 0.40654 Eigenvalues --- 0.41999 0.63639 0.67459 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R7 1 -0.33941 -0.29512 -0.23447 -0.21529 -0.21261 R15 R14 R9 R22 R18 1 -0.20223 -0.20146 -0.18961 -0.13606 -0.13102 RFO step: Lambda0=1.499093604D-08 Lambda=-2.01722447D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01759614 RMS(Int)= 0.00064299 Iteration 2 RMS(Cart)= 0.00033253 RMS(Int)= 0.00024679 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00024678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87000 0.00003 0.00000 0.00046 0.00063 2.87063 R2 2.94933 -0.00007 0.00000 -0.00206 -0.00168 2.94765 R3 2.05018 -0.00006 0.00000 0.00005 0.00005 2.05023 R4 2.04426 0.00005 0.00000 -0.00031 -0.00031 2.04395 R5 2.59007 0.00057 0.00000 0.00133 0.00160 2.59167 R6 2.02830 0.00034 0.00000 0.00135 0.00145 2.02975 R7 5.54861 0.00022 0.00000 0.03270 0.03236 5.58097 R8 4.18647 0.00005 0.00000 0.03638 0.03638 4.22285 R9 4.62687 0.00010 0.00000 0.02520 0.02538 4.65225 R10 2.86745 0.00010 0.00000 0.00198 0.00198 2.86943 R11 2.58665 0.00066 0.00000 0.00596 0.00591 2.59257 R12 2.03003 -0.00020 0.00000 -0.00098 -0.00093 2.02910 R13 4.25538 -0.00013 0.00000 -0.05040 -0.05036 4.20501 R14 5.60804 -0.00015 0.00000 -0.04015 -0.04046 5.56757 R15 4.69461 -0.00031 0.00000 -0.04714 -0.04702 4.64758 R16 2.05057 -0.00001 0.00000 -0.00033 -0.00033 2.05024 R17 2.04353 0.00006 0.00000 0.00193 0.00257 2.04610 R18 5.28777 -0.00015 0.00000 -0.02147 -0.02187 5.26589 R19 5.30327 -0.00023 0.00000 -0.04667 -0.04694 5.25633 R20 2.02617 0.00005 0.00000 -0.00003 -0.00003 2.02615 R21 2.63957 -0.00008 0.00000 -0.00070 -0.00045 2.63912 R22 5.22595 0.00008 0.00000 0.01257 0.01281 5.23876 R23 2.02604 0.00004 0.00000 0.00008 0.00008 2.02612 R24 4.97678 -0.00015 0.00000 -0.04995 -0.05004 4.92674 R25 4.91109 0.00025 0.00000 0.03799 0.03805 4.94915 R26 2.79618 -0.00061 0.00000 0.00229 0.00220 2.79838 R27 2.63674 -0.00013 0.00000 -0.00312 -0.00292 2.63382 R28 2.25294 -0.00084 0.00000 0.00050 0.00050 2.25344 R29 2.58918 -0.00005 0.00000 -0.00008 0.00001 2.58919 R30 2.01401 -0.00038 0.00000 0.00101 0.00081 2.01482 R31 2.80320 -0.00050 0.00000 -0.00574 -0.00579 2.79742 R32 2.01053 0.00086 0.00000 0.00244 0.00235 2.01288 R33 2.63419 -0.00070 0.00000 -0.00049 -0.00032 2.63387 R34 2.25251 -0.00074 0.00000 0.00078 0.00078 2.25328 A1 1.96327 -0.00003 0.00000 -0.00064 -0.00078 1.96249 A2 1.86552 -0.00003 0.00000 -0.00095 -0.00064 1.86488 A3 1.92976 0.00011 0.00000 0.00159 0.00137 1.93114 A4 1.89781 0.00001 0.00000 0.00150 0.00141 1.89922 A5 1.93995 -0.00005 0.00000 -0.00128 -0.00109 1.93886 A6 1.86290 -0.00001 0.00000 -0.00018 -0.00021 1.86269 A7 2.09714 0.00012 0.00000 0.00099 0.00091 2.09805 A8 2.03062 0.00010 0.00000 0.00442 0.00464 2.03526 A9 1.43687 -0.00006 0.00000 0.00708 0.00678 1.44365 A10 1.64421 -0.00004 0.00000 -0.00421 -0.00443 1.63978 A11 1.45628 -0.00010 0.00000 -0.01144 -0.01157 1.44471 A12 2.08029 -0.00014 0.00000 -0.00055 -0.00070 2.07959 A13 1.46417 -0.00004 0.00000 -0.01703 -0.01689 1.44728 A14 2.15906 0.00004 0.00000 -0.01036 -0.01046 2.14860 A15 2.17814 -0.00004 0.00000 -0.00078 -0.00090 2.17724 A16 1.43730 -0.00009 0.00000 0.01214 0.01225 1.44955 A17 0.81513 0.00011 0.00000 -0.00384 -0.00380 0.81132 A18 2.09404 -0.00010 0.00000 0.00042 0.00047 2.09451 A19 2.03406 0.00016 0.00000 0.00281 0.00288 2.03694 A20 1.45551 -0.00006 0.00000 -0.00430 -0.00451 1.45100 A21 1.43149 0.00005 0.00000 0.01680 0.01674 1.44823 A22 2.08443 -0.00004 0.00000 -0.00581 -0.00589 2.07854 A23 1.70749 -0.00006 0.00000 0.00020 0.00028 1.70777 A24 1.43925 -0.00009 0.00000 0.00883 0.00904 1.44829 A25 2.15005 -0.00013 0.00000 0.00429 0.00411 2.15416 A26 2.17282 0.00004 0.00000 0.00198 0.00184 2.17466 A27 1.46175 0.00007 0.00000 -0.01339 -0.01346 1.44829 A28 0.80550 -0.00002 0.00000 0.00756 0.00762 0.81312 A29 1.96134 0.00018 0.00000 0.00261 0.00253 1.96387 A30 1.89532 -0.00006 0.00000 0.00580 0.00658 1.90190 A31 1.94206 -0.00011 0.00000 -0.00358 -0.00338 1.93868 A32 1.51023 0.00008 0.00000 0.02549 0.02533 1.53556 A33 1.86063 0.00000 0.00000 -0.00852 -0.00814 1.85249 A34 1.93470 -0.00007 0.00000 -0.00128 -0.00156 1.93314 A35 1.86490 0.00006 0.00000 0.00512 0.00410 1.86900 A36 2.78042 0.00001 0.00000 -0.02580 -0.02612 2.75430 A37 2.09286 0.00009 0.00000 0.00162 0.00158 2.09444 A38 2.07564 -0.00008 0.00000 -0.00093 -0.00090 2.07475 A39 2.08489 0.00000 0.00000 0.00142 0.00138 2.08627 A40 2.00735 0.00010 0.00000 0.00825 0.00834 2.01569 A41 1.57288 -0.00008 0.00000 -0.00996 -0.00997 1.56291 A42 2.07389 0.00002 0.00000 0.00103 0.00093 2.07482 A43 2.09689 -0.00002 0.00000 -0.00202 -0.00198 2.09491 A44 2.08480 0.00002 0.00000 0.00079 0.00082 2.08562 A45 1.85206 -0.00026 0.00000 0.00043 0.00021 1.85227 A46 2.29371 0.00009 0.00000 -0.00154 -0.00145 2.29226 A47 2.13740 0.00017 0.00000 0.00108 0.00116 2.13856 A48 1.07465 0.00007 0.00000 -0.00094 -0.00093 1.07371 A49 0.92453 -0.00003 0.00000 -0.00201 -0.00194 0.92260 A50 1.23789 -0.00002 0.00000 -0.00366 -0.00356 1.23434 A51 1.48963 0.00003 0.00000 0.00336 0.00344 1.49307 A52 1.94278 -0.00008 0.00000 -0.01793 -0.01781 1.92497 A53 2.12676 0.00004 0.00000 0.02144 0.02135 2.14810 A54 0.85367 0.00005 0.00000 0.00951 0.00969 0.86336 A55 1.63710 -0.00011 0.00000 0.00971 0.00988 1.64698 A56 0.83864 0.00005 0.00000 0.00680 0.00691 0.84555 A57 2.20796 -0.00007 0.00000 0.01145 0.01140 2.21936 A58 1.61860 -0.00004 0.00000 -0.01169 -0.01188 1.60672 A59 1.30992 0.00006 0.00000 0.01239 0.01250 1.32242 A60 0.94972 0.00008 0.00000 0.01429 0.01451 0.96423 A61 2.41213 0.00001 0.00000 0.03117 0.03117 2.44329 A62 1.77547 -0.00002 0.00000 -0.02563 -0.02599 1.74949 A63 0.93263 0.00004 0.00000 0.01433 0.01482 0.94746 A64 1.46306 -0.00008 0.00000 0.01590 0.01604 1.47910 A65 2.29079 -0.00004 0.00000 0.00790 0.00762 2.29841 A66 1.33216 0.00000 0.00000 -0.01184 -0.01178 1.32038 A67 1.89109 -0.00010 0.00000 -0.00461 -0.00446 1.88663 A68 2.10429 0.00002 0.00000 -0.00152 -0.00160 2.10269 A69 2.21369 0.00013 0.00000 0.00180 0.00169 2.21538 A70 1.06959 0.00012 0.00000 0.00507 0.00509 1.07468 A71 1.66037 0.00001 0.00000 -0.01208 -0.01193 1.64844 A72 0.85376 0.00012 0.00000 0.00427 0.00425 0.85801 A73 1.49018 0.00017 0.00000 0.00171 0.00177 1.49195 A74 1.90499 0.00019 0.00000 0.01816 0.01819 1.92318 A75 2.16922 -0.00005 0.00000 -0.01915 -0.01913 2.15008 A76 0.80757 0.00011 0.00000 -0.00354 -0.00353 0.80404 A77 1.58640 0.00011 0.00000 -0.00993 -0.01002 1.57638 A78 1.35088 -0.00003 0.00000 -0.00013 0.00012 1.35101 A79 2.07021 -0.00006 0.00000 -0.00352 -0.00354 2.06667 A80 2.29891 0.00016 0.00000 -0.00342 -0.00381 2.29510 A81 1.50374 -0.00012 0.00000 -0.02116 -0.02095 1.48278 A82 1.30762 -0.00017 0.00000 0.00589 0.00605 1.31368 A83 1.88415 0.00026 0.00000 0.00550 0.00551 1.88966 A84 2.21320 -0.00004 0.00000 0.00440 0.00427 2.21747 A85 2.10336 -0.00020 0.00000 -0.00328 -0.00332 2.10004 A86 1.85432 -0.00038 0.00000 -0.00323 -0.00336 1.85096 A87 2.29075 0.00003 0.00000 0.00203 0.00209 2.29284 A88 2.13803 0.00035 0.00000 0.00126 0.00132 2.13935 A89 1.93051 0.00048 0.00000 0.00271 0.00286 1.93338 D1 -0.54083 0.00011 0.00000 -0.01647 -0.01635 -0.55718 D2 3.01053 -0.00006 0.00000 -0.02895 -0.02900 2.98153 D3 0.82608 0.00000 0.00000 -0.03251 -0.03238 0.79370 D4 1.23867 -0.00007 0.00000 -0.03023 -0.03016 1.20851 D5 1.64769 0.00012 0.00000 -0.03572 -0.03574 1.61196 D6 1.54089 0.00008 0.00000 -0.01561 -0.01549 1.52541 D7 -1.19094 -0.00009 0.00000 -0.02810 -0.02814 -1.21907 D8 2.90780 -0.00003 0.00000 -0.03165 -0.03151 2.87628 D9 -2.96279 -0.00009 0.00000 -0.02937 -0.02930 -2.99209 D10 -2.55377 0.00009 0.00000 -0.03486 -0.03487 -2.58865 D11 -2.72108 0.00011 0.00000 -0.01554 -0.01539 -2.73647 D12 0.83027 -0.00006 0.00000 -0.02802 -0.02804 0.80223 D13 -1.35418 0.00000 0.00000 -0.03157 -0.03142 -1.38560 D14 -0.94158 -0.00006 0.00000 -0.02929 -0.02920 -0.97079 D15 -0.53256 0.00012 0.00000 -0.03479 -0.03478 -0.56734 D16 -0.03703 -0.00009 0.00000 0.02571 0.02574 -0.01130 D17 2.01693 -0.00003 0.00000 0.02047 0.02142 2.03835 D18 -2.21839 -0.00006 0.00000 0.02819 0.02849 -2.18990 D19 -0.87266 -0.00006 0.00000 0.02455 0.02464 -0.84803 D20 -2.09983 -0.00004 0.00000 0.02630 0.02609 -2.07374 D21 -0.04586 0.00002 0.00000 0.02106 0.02177 -0.02409 D22 2.00201 -0.00001 0.00000 0.02878 0.02884 2.03085 D23 -2.93546 -0.00001 0.00000 0.02514 0.02499 -2.91047 D24 2.13763 -0.00001 0.00000 0.02635 0.02613 2.16376 D25 -2.09159 0.00006 0.00000 0.02111 0.02181 -2.06978 D26 -0.04372 0.00003 0.00000 0.02883 0.02888 -0.01484 D27 1.30200 0.00002 0.00000 0.02519 0.02503 1.32703 D28 -2.79781 -0.00003 0.00000 0.00374 0.00357 -2.79424 D29 0.60491 -0.00009 0.00000 -0.00554 -0.00568 0.59923 D30 -0.07753 0.00020 0.00000 0.01774 0.01779 -0.05974 D31 -2.95799 0.00014 0.00000 0.00846 0.00854 -2.94946 D32 2.13383 0.00010 0.00000 0.00615 0.00628 2.14011 D33 -0.74663 0.00003 0.00000 -0.00312 -0.00297 -0.74961 D34 1.68383 0.00000 0.00000 0.02696 0.02692 1.71074 D35 -1.19664 -0.00007 0.00000 0.01768 0.01767 -1.17897 D36 -1.15534 -0.00003 0.00000 0.00969 0.00975 -1.14559 D37 -0.49456 -0.00002 0.00000 0.01339 0.01351 -0.48105 D38 -0.23252 0.00003 0.00000 0.02206 0.02228 -0.21024 D39 -1.17272 -0.00004 0.00000 0.00858 0.00857 -1.16415 D40 -2.59544 0.00002 0.00000 -0.01252 -0.01244 -2.60788 D41 0.06204 -0.00003 0.00000 -0.01000 -0.01014 0.05189 D42 0.96728 0.00011 0.00000 0.01305 0.01303 0.98030 D43 1.62805 0.00012 0.00000 0.01675 0.01679 1.64485 D44 1.89010 0.00017 0.00000 0.02542 0.02556 1.91566 D45 0.94989 0.00010 0.00000 0.01195 0.01185 0.96175 D46 -0.47282 0.00016 0.00000 -0.00916 -0.00917 -0.48199 D47 2.18465 0.00011 0.00000 -0.00664 -0.00687 2.17778 D48 3.08840 -0.00011 0.00000 -0.00064 -0.00063 3.08777 D49 -2.53401 -0.00009 0.00000 0.00306 0.00314 -2.53087 D50 -2.27197 -0.00004 0.00000 0.01173 0.01191 -2.26006 D51 3.07102 -0.00012 0.00000 -0.00175 -0.00180 3.06921 D52 1.64830 -0.00006 0.00000 -0.02285 -0.02282 1.62548 D53 -1.97742 -0.00011 0.00000 -0.02033 -0.02052 -1.99793 D54 -2.69466 0.00006 0.00000 0.03170 0.03175 -2.66292 D55 -2.03389 0.00008 0.00000 0.03540 0.03551 -1.99838 D56 -1.77184 0.00013 0.00000 0.04407 0.04428 -1.72756 D57 -2.71205 0.00005 0.00000 0.03059 0.03057 -2.68148 D58 2.14842 0.00011 0.00000 0.00949 0.00955 2.15798 D59 -1.47729 0.00006 0.00000 0.01201 0.01185 -1.46544 D60 -1.13362 0.00002 0.00000 0.00142 0.00137 -1.13224 D61 -3.03680 -0.00019 0.00000 -0.02551 -0.02543 -3.06223 D62 0.59506 -0.00006 0.00000 -0.02062 -0.02063 0.57443 D63 -1.47936 -0.00009 0.00000 -0.02378 -0.02492 -1.50428 D64 2.78045 -0.00012 0.00000 -0.02436 -0.02438 2.75607 D65 -2.94350 0.00000 0.00000 -0.02886 -0.02871 -2.97222 D66 1.26525 -0.00003 0.00000 -0.03202 -0.03300 1.23225 D67 -0.75812 -0.00006 0.00000 -0.03259 -0.03246 -0.79058 D68 -0.75469 0.00006 0.00000 -0.02828 -0.02841 -0.78310 D69 -2.82912 0.00003 0.00000 -0.03145 -0.03270 -2.86181 D70 1.43069 0.00000 0.00000 -0.03202 -0.03216 1.39854 D71 -1.56680 0.00008 0.00000 -0.03583 -0.03577 -1.60258 D72 2.64195 0.00005 0.00000 -0.03900 -0.04006 2.60189 D73 0.61858 0.00002 0.00000 -0.03957 -0.03953 0.57905 D74 -0.60264 0.00016 0.00000 -0.00063 -0.00065 -0.60328 D75 2.79052 0.00008 0.00000 0.00017 0.00026 2.79079 D76 2.94733 0.00005 0.00000 0.00585 0.00561 2.95294 D77 0.05731 -0.00004 0.00000 0.00665 0.00651 0.06382 D78 1.12600 0.00005 0.00000 0.00968 0.00952 1.13552 D79 -1.76402 -0.00004 0.00000 0.01048 0.01043 -1.75359 D80 0.75629 0.00006 0.00000 -0.00037 -0.00051 0.75578 D81 -2.13374 -0.00002 0.00000 0.00044 0.00040 -2.13334 D82 1.15503 0.00007 0.00000 0.02609 0.02609 1.18112 D83 -1.73500 -0.00001 0.00000 0.02690 0.02700 -1.70799 D84 -0.97882 -0.00002 0.00000 -0.00417 -0.00411 -0.98293 D85 -2.52861 0.00009 0.00000 0.00523 0.00518 -2.52342 D86 0.97990 -0.00007 0.00000 -0.03001 -0.02986 0.95004 D87 1.13368 -0.00015 0.00000 0.00550 0.00554 1.13922 D88 1.70622 -0.00003 0.00000 0.00272 0.00276 1.70897 D89 1.15071 -0.00012 0.00000 0.00645 0.00657 1.15727 D90 2.62213 -0.00021 0.00000 -0.01758 -0.01737 2.60476 D91 -0.04004 -0.00004 0.00000 -0.00918 -0.00897 -0.04900 D92 -0.98718 -0.00008 0.00000 0.00602 0.00601 -0.98117 D93 -0.41464 0.00004 0.00000 0.00323 0.00323 -0.41141 D94 -0.97015 -0.00005 0.00000 0.00696 0.00704 -0.96311 D95 0.50127 -0.00014 0.00000 -0.01706 -0.01690 0.48437 D96 -2.16089 0.00002 0.00000 -0.00867 -0.00850 -2.16939 D97 -3.09367 0.00002 0.00000 0.00636 0.00629 -3.08738 D98 -2.52113 0.00014 0.00000 0.00357 0.00351 -2.51762 D99 -3.07664 0.00005 0.00000 0.00730 0.00732 -3.06932 D100 -1.60522 -0.00004 0.00000 -0.01672 -0.01662 -1.62184 D101 2.01580 0.00013 0.00000 -0.00833 -0.00821 2.00759 D102 2.62179 -0.00002 0.00000 0.03263 0.03256 2.65435 D103 -3.08886 0.00010 0.00000 0.02985 0.02978 -3.05908 D104 2.63881 0.00001 0.00000 0.03358 0.03359 2.67240 D105 -2.17295 -0.00008 0.00000 0.00955 0.00965 -2.16330 D106 1.44807 0.00008 0.00000 0.01795 0.01806 1.46613 D107 0.47640 0.00003 0.00000 -0.01267 -0.01270 0.46370 D108 2.61933 0.00005 0.00000 -0.01287 -0.01303 2.60630 D109 2.05530 -0.00006 0.00000 -0.04875 -0.04895 2.00636 D110 0.04272 0.00013 0.00000 -0.03751 -0.03757 0.00516 D111 -2.18218 -0.00001 0.00000 -0.04111 -0.04100 -2.22318 D112 -1.93263 -0.00006 0.00000 -0.06160 -0.06096 -1.99359 D113 0.21030 -0.00004 0.00000 -0.06179 -0.06129 0.14902 D114 -0.35372 -0.00015 0.00000 -0.09767 -0.09720 -0.45093 D115 -2.36631 0.00004 0.00000 -0.08643 -0.08582 -2.45213 D116 1.69198 -0.00010 0.00000 -0.09003 -0.08926 1.60272 D117 -0.01588 0.00000 0.00000 0.01485 0.01490 -0.00099 D118 2.87591 0.00008 0.00000 0.01364 0.01358 2.88950 D119 -2.89756 -0.00008 0.00000 0.00558 0.00566 -2.89190 D120 -0.00576 0.00000 0.00000 0.00437 0.00434 -0.00142 D121 -0.81838 -0.00001 0.00000 0.00941 0.00957 -0.80880 D122 2.07342 0.00007 0.00000 0.00820 0.00826 2.08168 D123 2.54766 0.00006 0.00000 -0.00296 -0.00307 2.54459 D124 -1.40853 0.00001 0.00000 -0.00033 -0.00029 -1.40882 D125 2.16988 0.00007 0.00000 -0.02122 -0.02112 2.14875 D126 0.28135 -0.00018 0.00000 -0.02915 -0.02910 0.25225 D127 -1.77955 0.00007 0.00000 -0.02522 -0.02525 -1.80480 D128 0.40212 0.00008 0.00000 -0.00154 -0.00158 0.40054 D129 2.72912 0.00002 0.00000 0.00108 0.00120 2.73032 D130 0.02434 0.00008 0.00000 -0.01981 -0.01964 0.00470 D131 -1.86418 -0.00016 0.00000 -0.02774 -0.02761 -1.89179 D132 2.35811 0.00008 0.00000 -0.02381 -0.02376 2.33434 D133 -0.75760 -0.00008 0.00000 -0.01015 -0.01035 -0.76794 D134 -1.82064 -0.00012 0.00000 -0.01564 -0.01553 -1.83618 D135 -1.78686 0.00001 0.00000 0.00351 0.00372 -1.78315 D136 -2.23838 0.00004 0.00000 0.00589 0.00682 -2.23156 D137 -2.19829 -0.00010 0.00000 -0.02315 -0.02304 -2.22133 D138 0.09718 -0.00018 0.00000 -0.00991 -0.00998 0.08719 D139 2.86102 -0.00004 0.00000 -0.01997 -0.02000 2.84101 D140 2.37957 -0.00011 0.00000 -0.01978 -0.02009 2.35948 D141 1.31652 -0.00015 0.00000 -0.02527 -0.02527 1.29125 D142 1.35030 -0.00002 0.00000 -0.00612 -0.00603 1.34427 D143 0.89878 0.00001 0.00000 -0.00373 -0.00293 0.89586 D144 0.93888 -0.00012 0.00000 -0.03278 -0.03278 0.90609 D145 -3.04884 -0.00021 0.00000 -0.01954 -0.01973 -3.06857 D146 -0.28500 -0.00007 0.00000 -0.02960 -0.02975 -0.31475 D147 -0.15101 0.00003 0.00000 0.00647 0.00664 -0.14437 D148 2.99451 0.00005 0.00000 0.01504 0.01533 3.00984 D149 0.91436 0.00006 0.00000 0.01838 0.01820 0.93255 D150 0.49239 -0.00011 0.00000 0.04136 0.04111 0.53350 D151 2.25895 0.00005 0.00000 0.01466 0.01463 2.27358 D152 -1.31236 0.00006 0.00000 0.03012 0.03012 -1.28225 D153 1.27285 0.00008 0.00000 0.02690 0.02659 1.29944 D154 0.85088 -0.00009 0.00000 0.04988 0.04951 0.90038 D155 2.61744 0.00007 0.00000 0.02318 0.02303 2.64046 D156 -0.95387 0.00008 0.00000 0.03864 0.03851 -0.91536 D157 0.35616 -0.00003 0.00000 0.03451 0.03468 0.39084 D158 -0.06580 -0.00020 0.00000 0.05748 0.05759 -0.00822 D159 1.70075 -0.00003 0.00000 0.03078 0.03111 1.73186 D160 -1.87056 -0.00002 0.00000 0.04624 0.04660 -1.82396 D161 -1.35534 0.00019 0.00000 0.01280 0.01263 -1.34271 D162 -1.77731 0.00002 0.00000 0.03578 0.03554 -1.74177 D163 -0.01075 0.00018 0.00000 0.00908 0.00906 -0.00169 D164 2.70112 0.00019 0.00000 0.02454 0.02455 2.72567 D165 2.19427 0.00008 0.00000 0.02473 0.02454 2.21880 D166 1.77230 -0.00009 0.00000 0.04771 0.04745 1.81975 D167 -2.74433 0.00007 0.00000 0.02101 0.02097 -2.72336 D168 -0.03245 0.00008 0.00000 0.03647 0.03646 0.00400 D169 1.84692 0.00003 0.00000 -0.00813 -0.00826 1.83866 D170 -1.28062 0.00005 0.00000 -0.01290 -0.01308 -1.29370 D171 0.77619 -0.00008 0.00000 -0.00775 -0.00756 0.76863 D172 -2.35135 -0.00006 0.00000 -0.01251 -0.01238 -2.36373 D173 1.43550 -0.00010 0.00000 -0.01692 -0.01686 1.41864 D174 -1.69204 -0.00009 0.00000 -0.02168 -0.02168 -1.71373 D175 2.23801 0.00004 0.00000 -0.01539 -0.01555 2.22246 D176 -0.88953 0.00005 0.00000 -0.02015 -0.02037 -0.90990 D177 -0.07965 -0.00014 0.00000 -0.00484 -0.00474 -0.08439 D178 3.07600 -0.00013 0.00000 -0.00960 -0.00956 3.06644 D179 -2.82366 -0.00019 0.00000 -0.02120 -0.02102 -2.84468 D180 0.33199 -0.00018 0.00000 -0.02596 -0.02584 0.30615 D181 0.14481 0.00007 0.00000 -0.00139 -0.00156 0.14325 D182 -3.00931 0.00005 0.00000 0.00287 0.00275 -3.00656 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.092741 0.001800 NO RMS Displacement 0.017591 0.001200 NO Predicted change in Energy=-1.143413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782426 -0.273617 -0.391309 2 6 0 -0.346215 0.132840 -0.109039 3 6 0 -1.990501 2.277536 -0.429339 4 6 0 -2.722483 0.956159 -0.583683 5 1 0 -1.770937 -0.852256 -1.308986 6 1 0 -2.152951 -0.928990 0.385273 7 1 0 -3.115087 0.945201 -1.595038 8 1 0 -3.570734 0.906633 0.087405 9 6 0 0.164829 1.283595 -0.652614 10 1 0 1.226165 1.414861 -0.729592 11 6 0 -0.678691 2.384503 -0.816503 12 1 0 -0.255122 3.349006 -1.016207 13 1 0 -2.596507 3.162974 -0.388043 14 1 0 0.326899 -0.651116 0.184241 15 6 0 -0.831627 3.254183 1.883481 16 6 0 -1.643161 2.022331 1.753716 17 6 0 -0.812084 0.945742 1.919693 18 6 0 0.558895 1.450337 2.158808 19 8 0 0.491354 2.834601 2.010871 20 1 0 -2.696678 2.049312 1.915410 21 1 0 -1.086547 -0.034647 2.232890 22 8 0 -1.141395 4.405699 1.877395 23 8 0 1.574005 0.881204 2.418470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519073 0.000000 3 C 2.559906 2.721395 0.000000 4 C 1.559828 2.559255 1.518438 0.000000 5 H 1.084936 2.107159 3.258463 2.168379 0.000000 6 H 1.081612 2.153165 3.312369 2.194773 1.738487 7 H 2.170361 3.245732 2.097298 1.084942 2.262612 8 H 2.195496 3.321877 2.154886 1.082748 2.877997 9 C 2.506988 1.371451 2.383950 2.906636 2.956328 10 H 3.466556 2.121567 3.343845 3.977878 3.802386 11 C 2.909402 2.383492 1.371927 2.504287 3.451398 12 H 3.980773 3.342900 2.122264 3.464198 4.475938 13 H 3.531698 3.784623 1.073754 2.219048 4.201401 14 H 2.218787 1.074096 3.784683 3.531539 2.582848 15 C 4.303958 3.734775 2.765134 3.865636 5.285545 16 C 3.145140 2.953321 2.225198 2.786592 4.202347 17 C 2.787316 2.234636 2.946234 3.149067 3.817927 18 C 3.867415 2.774555 3.725881 4.304986 4.770288 19 O 4.538894 3.534835 3.524849 4.537511 5.452736 20 H 3.398942 3.646359 2.459394 2.727841 4.435406 21 H 2.725395 2.461864 3.640163 3.404565 3.698887 22 O 5.239650 4.778657 3.251320 4.522839 6.180246 23 O 4.527041 3.261227 4.771317 5.241980 5.299760 6 7 8 9 10 6 H 0.000000 7 H 2.891355 0.000000 8 H 2.338450 1.743478 0.000000 9 C 3.368211 3.429361 3.826769 0.000000 10 H 4.260867 4.451522 4.892446 1.072190 0.000000 11 C 3.820594 2.934916 3.371211 1.396561 2.139214 12 H 4.885402 3.780572 4.263383 2.138804 2.453014 13 H 4.187950 2.577649 2.503247 3.350677 4.217271 14 H 2.503455 4.190624 4.198512 2.114166 2.431466 15 C 4.635673 4.758748 4.029837 3.362725 3.800758 16 C 3.292844 3.813257 2.781531 3.099191 3.843029 17 C 2.768932 4.202042 3.311942 2.772231 3.375388 18 C 4.020041 5.276805 4.651899 2.843798 2.964686 19 O 4.878477 5.438642 4.890537 3.099418 3.172656 20 H 3.392232 3.703697 2.326219 3.920369 4.773601 21 H 2.313170 4.441634 3.414718 3.410255 4.028152 22 O 5.631038 5.284723 4.620522 4.225482 4.620263 23 O 4.615289 6.172514 5.648262 3.402831 3.211865 11 12 13 14 15 11 C 0.000000 12 H 1.072175 0.000000 13 H 2.113673 2.431313 0.000000 14 H 3.350773 4.216729 4.839534 0.000000 15 C 2.840712 2.957962 2.878010 4.413724 0.000000 16 C 2.769007 3.370340 2.607119 3.673106 1.480839 17 C 3.094284 3.834762 3.664141 2.618975 2.308808 18 C 3.355110 3.787914 4.401834 2.892895 2.294171 19 O 3.092837 3.159912 3.923966 3.938762 1.393757 20 H 3.412913 4.030482 2.560503 4.408092 2.220619 21 H 3.913749 4.764138 4.401596 2.564143 3.317149 22 O 3.399473 3.205466 2.965456 5.531188 1.192469 23 O 4.218957 4.607903 5.520522 2.982458 3.421157 16 17 18 19 20 16 C 0.000000 17 C 1.370139 0.000000 18 C 2.310915 1.480330 0.000000 19 O 2.298275 2.296748 1.393784 0.000000 20 H 1.066195 2.183937 3.319152 3.284714 0.000000 21 H 2.184167 1.065169 2.217689 3.282019 2.652584 22 O 2.438752 3.475851 3.421162 2.269810 2.823635 23 O 3.477676 2.438517 1.192386 2.270249 4.456039 21 22 23 21 H 0.000000 22 O 4.454892 0.000000 23 O 2.819887 4.481989 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 -2.382991 0.775362 -0.523376 2 6 0 -1.259174 1.360986 0.314278 3 6 0 -1.247472 -1.360384 0.314660 4 6 0 -2.381045 -0.784444 -0.515376 5 1 0 -3.313771 1.126375 -0.090333 6 1 0 -2.345469 1.159405 -1.533815 7 1 0 -3.299364 -1.135944 -0.056861 8 1 0 -2.357497 -1.178991 -1.523404 9 6 0 -0.815161 0.700949 1.431454 10 1 0 -0.270678 1.232159 2.187063 11 6 0 -0.808521 -0.695596 1.431603 12 1 0 -0.257748 -1.220821 2.186817 13 1 0 -1.083254 -2.418793 0.238822 14 1 0 -1.102561 2.420702 0.235816 15 6 0 1.456485 -1.146101 -0.222615 16 6 0 0.344756 -0.685799 -1.085787 17 6 0 0.345413 0.684340 -1.086096 18 6 0 1.454639 1.148069 -0.222412 19 8 0 2.003535 0.001358 0.348903 20 1 0 -0.057271 -1.326414 -1.837290 21 1 0 -0.057979 1.326168 -1.834371 22 8 0 1.868314 -2.239682 0.014999 23 8 0 1.866154 2.242306 0.012292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370019 0.8952703 0.6721865 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 824.6629083970 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) = -605.610330226 A.U. after 12 cycles Convg = 0.9817D-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 0.000689579 0.000312407 0.000040192 2 6 -0.000436026 0.000578678 0.000095414 3 6 0.001426261 -0.000239323 0.000571058 4 6 0.000147475 0.001326465 -0.000007274 5 1 -0.000009843 0.000041353 -0.000061236 6 1 0.000055784 0.000050243 0.000124609 7 1 -0.000752066 -0.001222639 0.000251031 8 1 0.000530358 0.000178726 -0.000733510 9 6 -0.000859861 0.000099602 -0.000069642 10 1 -0.000022139 0.000035934 -0.000020535 11 6 -0.000161714 -0.000569613 -0.000030894 12 1 -0.000037697 -0.000013253 -0.000096753 13 1 -0.000262973 0.000044132 0.000017908 14 1 -0.000092402 0.000029962 0.000036341 15 6 -0.000363024 0.001330377 -0.000263723 16 6 -0.000819391 0.000115599 0.000134443 17 6 0.000236488 -0.001508891 -0.000048063 18 6 0.000377118 -0.000455616 0.000392128 19 8 0.000471188 0.000452547 -0.000043876 20 1 0.000759459 -0.000086862 -0.000193710 21 1 -0.000287326 0.000098322 -0.000026139 22 8 0.000353007 -0.001283289 0.000230218 23 8 -0.000942256 0.000685140 -0.000297988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508891 RMS 0.000530748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001332094 RMS 0.000171847 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 16 17 18 19 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 --- -0.02625 -0.00199 0.00134 0.00340 0.00476 Eigenvalues --- 0.00523 0.00568 0.00721 0.00939 0.01043 Eigenvalues --- 0.01120 0.01224 0.01341 0.01443 0.01596 Eigenvalues --- 0.01789 0.01921 0.02094 0.02196 0.02308 Eigenvalues --- 0.02425 0.02706 0.02869 0.02963 0.03478 Eigenvalues --- 0.03520 0.03707 0.03733 0.03975 0.05148 Eigenvalues --- 0.05664 0.06456 0.06550 0.07771 0.09123 Eigenvalues --- 0.11323 0.12495 0.13012 0.13533 0.16156 Eigenvalues --- 0.17980 0.19946 0.20878 0.22252 0.24099 Eigenvalues --- 0.24515 0.25632 0.25887 0.26915 0.27282 Eigenvalues --- 0.28271 0.28793 0.29572 0.30028 0.37000 Eigenvalues --- 0.39879 0.40200 0.40472 0.40564 0.40653 Eigenvalues --- 0.41884 0.63641 0.67492 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R7 1 -0.34032 -0.29358 -0.23525 -0.21223 -0.21137 R14 R15 R9 R22 R18 1 -0.20045 -0.19867 -0.18880 -0.13766 -0.13007 RFO step: Lambda0=1.476676708D-06 Lambda=-2.09691458D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01945006 RMS(Int)= 0.00608355 Iteration 2 RMS(Cart)= 0.00262312 RMS(Int)= 0.00277586 Iteration 3 RMS(Cart)= 0.00010015 RMS(Int)= 0.00277357 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00277357 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00277357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87063 -0.00070 0.00000 -0.01689 -0.01476 2.85587 R2 2.94765 -0.00013 0.00000 0.00334 0.00453 2.95218 R3 2.05023 0.00003 0.00000 0.00002 0.00002 2.05025 R4 2.04395 0.00004 0.00000 0.00062 0.00062 2.04457 R5 2.59167 -0.00031 0.00000 -0.00320 -0.00321 2.58845 R6 2.02975 0.00007 0.00000 0.00149 0.00170 2.03144 R7 5.58097 -0.00021 0.00000 -0.04171 -0.04491 5.53606 R8 4.22285 -0.00009 0.00000 -0.04602 -0.04675 4.17610 R9 4.65225 0.00003 0.00000 -0.02989 -0.03013 4.62212 R10 2.86943 -0.00002 0.00000 -0.00327 -0.00154 2.86789 R11 2.59257 -0.00050 0.00000 -0.01484 -0.01437 2.57820 R12 2.02910 0.00027 0.00000 0.00272 0.00241 2.03152 R13 4.20501 -0.00007 0.00000 0.04134 0.03921 4.24422 R14 5.56757 -0.00013 0.00000 0.03759 0.03710 5.60468 R15 4.64758 -0.00015 0.00000 0.03068 0.02899 4.67657 R16 2.05024 0.00005 0.00000 0.00074 0.00074 2.05098 R17 2.04610 -0.00063 0.00000 -0.00882 -0.00912 2.03698 R18 5.26589 -0.00004 0.00000 -0.06292 -0.06277 5.20313 R19 5.25633 -0.00014 0.00000 -0.18904 -0.18318 5.07316 R20 2.02615 -0.00002 0.00000 -0.00016 -0.00016 2.02599 R21 2.63912 -0.00052 0.00000 -0.00071 -0.00153 2.63759 R22 5.23876 -0.00005 0.00000 0.00729 0.00470 5.24346 R23 2.02612 -0.00001 0.00000 0.00002 0.00002 2.02614 R24 4.92674 -0.00001 0.00000 0.05291 0.05476 4.98150 R25 4.94915 -0.00016 0.00000 -0.06593 -0.06607 4.88307 R26 2.79838 0.00021 0.00000 -0.00011 -0.00008 2.79831 R27 2.63382 0.00011 0.00000 0.00262 0.00228 2.63610 R28 2.25344 -0.00133 0.00000 -0.00447 -0.00447 2.24897 R29 2.58919 0.00013 0.00000 0.00804 0.00617 2.59536 R30 2.01482 -0.00057 0.00000 -0.00755 -0.00384 2.01098 R31 2.79742 -0.00003 0.00000 0.00812 0.00826 2.80567 R32 2.01288 -0.00012 0.00000 -0.00728 -0.00659 2.00629 R33 2.63387 0.00032 0.00000 0.00965 0.00954 2.64341 R34 2.25328 -0.00119 0.00000 -0.00434 -0.00434 2.24894 A1 1.96249 0.00017 0.00000 0.00483 0.00430 1.96679 A2 1.86488 0.00004 0.00000 0.00549 0.00276 1.86765 A3 1.93114 -0.00019 0.00000 -0.00802 -0.00501 1.92613 A4 1.89922 -0.00016 0.00000 -0.01081 -0.00930 1.88992 A5 1.93886 0.00006 0.00000 0.00614 0.00486 1.94372 A6 1.86269 0.00007 0.00000 0.00208 0.00205 1.86473 A7 2.09805 -0.00003 0.00000 -0.00124 -0.00148 2.09658 A8 2.03526 -0.00006 0.00000 -0.00288 -0.00287 2.03239 A9 1.44365 0.00001 0.00000 -0.00052 0.00019 1.44383 A10 1.63978 -0.00001 0.00000 -0.00370 -0.00289 1.63688 A11 1.44471 -0.00005 0.00000 -0.01383 -0.01290 1.43181 A12 2.07959 0.00008 0.00000 0.00151 0.00157 2.08116 A13 1.44728 0.00001 0.00000 0.01483 0.01409 1.46138 A14 2.14860 0.00008 0.00000 0.02630 0.02563 2.17423 A15 2.17724 0.00000 0.00000 -0.00884 -0.00853 2.16871 A16 1.44955 -0.00003 0.00000 -0.00769 -0.00759 1.44196 A17 0.81132 0.00003 0.00000 0.00382 0.00412 0.81544 A18 2.09451 0.00005 0.00000 0.01831 0.01791 2.11243 A19 2.03694 -0.00013 0.00000 -0.01016 -0.01043 2.02651 A20 1.45100 0.00002 0.00000 -0.03319 -0.03234 1.41866 A21 1.44823 -0.00001 0.00000 -0.04202 -0.04163 1.40660 A22 2.07854 0.00005 0.00000 0.00077 0.00074 2.07929 A23 1.70777 0.00011 0.00000 0.01129 0.00925 1.71702 A24 1.44829 0.00008 0.00000 0.01155 0.00995 1.45824 A25 2.15416 0.00000 0.00000 0.00643 0.00549 2.15965 A26 2.17466 0.00000 0.00000 0.00679 0.00855 2.18321 A27 1.44829 0.00004 0.00000 0.00932 0.01092 1.45921 A28 0.81312 -0.00009 0.00000 -0.00627 -0.00587 0.80725 A29 1.96387 -0.00029 0.00000 -0.00945 -0.01037 1.95350 A30 1.90190 -0.00040 0.00000 -0.01185 -0.01992 1.88198 A31 1.93868 0.00017 0.00000 0.00397 0.00414 1.94283 A32 1.53556 -0.00012 0.00000 0.00343 0.00308 1.53864 A33 1.85249 0.00070 0.00000 0.08264 0.07527 1.92776 A34 1.93314 0.00004 0.00000 -0.01535 -0.01406 1.91908 A35 1.86900 -0.00021 0.00000 -0.04879 -0.03421 1.83479 A36 2.75430 0.00069 0.00000 0.09030 0.07691 2.83122 A37 2.09444 -0.00001 0.00000 0.00218 0.00217 2.09662 A38 2.07475 0.00006 0.00000 -0.00064 -0.00090 2.07385 A39 2.08627 -0.00005 0.00000 -0.00061 -0.00037 2.08590 A40 2.01569 -0.00001 0.00000 -0.00026 -0.00048 2.01521 A41 1.56291 0.00008 0.00000 0.02158 0.02100 1.58391 A42 2.07482 0.00002 0.00000 -0.00292 -0.00197 2.07285 A43 2.09491 -0.00002 0.00000 0.00126 0.00084 2.09575 A44 2.08562 0.00000 0.00000 0.00067 0.00033 2.08595 A45 1.85227 0.00006 0.00000 -0.00260 -0.00269 1.84959 A46 2.29226 0.00001 0.00000 0.00094 0.00095 2.29321 A47 2.13856 -0.00007 0.00000 0.00182 0.00183 2.14039 A48 1.07371 -0.00014 0.00000 -0.00023 0.00064 1.07435 A49 0.92260 -0.00006 0.00000 0.00868 0.00948 0.93208 A50 1.23434 -0.00013 0.00000 0.01500 0.01525 1.24958 A51 1.49307 -0.00007 0.00000 -0.00494 -0.00442 1.48864 A52 1.92497 0.00007 0.00000 0.00041 0.00092 1.92590 A53 2.14810 -0.00009 0.00000 0.00133 0.00122 2.14933 A54 0.86336 -0.00008 0.00000 0.01913 0.01811 0.88147 A55 1.64698 0.00003 0.00000 -0.00501 -0.00475 1.64222 A56 0.84555 0.00001 0.00000 -0.00033 -0.00057 0.84498 A57 2.21936 0.00004 0.00000 0.00509 0.00514 2.22450 A58 1.60672 -0.00005 0.00000 -0.00165 -0.00049 1.60623 A59 1.32242 -0.00002 0.00000 -0.01228 -0.01292 1.30950 A60 0.96423 -0.00005 0.00000 0.01040 0.00960 0.97383 A61 2.44329 -0.00006 0.00000 0.00622 0.00516 2.44845 A62 1.74949 -0.00007 0.00000 -0.00269 -0.00181 1.74767 A63 0.94746 0.00007 0.00000 -0.01812 -0.01808 0.92938 A64 1.47910 -0.00001 0.00000 -0.00392 -0.00377 1.47534 A65 2.29841 -0.00002 0.00000 -0.00726 -0.00615 2.29226 A66 1.32038 0.00006 0.00000 -0.00022 -0.00066 1.31972 A67 1.88663 0.00011 0.00000 0.01116 0.01152 1.89815 A68 2.10269 0.00002 0.00000 -0.00592 -0.00626 2.09643 A69 2.21538 -0.00013 0.00000 -0.00171 -0.00215 2.21323 A70 1.07468 -0.00015 0.00000 -0.00732 -0.00707 1.06761 A71 1.64844 0.00007 0.00000 0.00356 0.00340 1.65184 A72 0.85801 -0.00016 0.00000 -0.00770 -0.00725 0.85076 A73 1.49195 -0.00012 0.00000 -0.00015 0.00022 1.49217 A74 1.92318 -0.00013 0.00000 -0.00573 -0.00556 1.91762 A75 2.15008 -0.00003 0.00000 -0.01304 -0.01288 2.13720 A76 0.80404 -0.00001 0.00000 0.00396 0.00418 0.80822 A77 1.57638 -0.00011 0.00000 -0.00532 -0.00601 1.57038 A78 1.35101 0.00008 0.00000 0.00399 0.00361 1.35462 A79 2.06667 0.00003 0.00000 0.00598 0.00610 2.07278 A80 2.29510 -0.00008 0.00000 0.00382 0.00321 2.29831 A81 1.48278 0.00012 0.00000 0.00301 0.00292 1.48570 A82 1.31368 0.00008 0.00000 0.01000 0.01006 1.32374 A83 1.88966 -0.00019 0.00000 -0.01358 -0.01366 1.87601 A84 2.21747 -0.00001 0.00000 -0.01348 -0.01293 2.20455 A85 2.10004 0.00020 0.00000 0.02509 0.02482 2.12486 A86 1.85096 0.00029 0.00000 0.00634 0.00643 1.85740 A87 2.29284 0.00001 0.00000 -0.00093 -0.00098 2.29185 A88 2.13935 -0.00030 0.00000 -0.00544 -0.00550 2.13385 A89 1.93338 -0.00027 0.00000 -0.00399 -0.00452 1.92886 D1 -0.55718 0.00005 0.00000 -0.03456 -0.03488 -0.59206 D2 2.98153 0.00007 0.00000 -0.02786 -0.02783 2.95370 D3 0.79370 0.00008 0.00000 -0.01697 -0.01770 0.77600 D4 1.20851 0.00016 0.00000 -0.00912 -0.00984 1.19867 D5 1.61196 0.00011 0.00000 -0.01231 -0.01290 1.59906 D6 1.52541 -0.00002 0.00000 -0.04150 -0.04203 1.48338 D7 -1.21907 0.00000 0.00000 -0.03481 -0.03498 -1.25405 D8 2.87628 0.00001 0.00000 -0.02392 -0.02484 2.85144 D9 -2.99209 0.00009 0.00000 -0.01606 -0.01699 -3.00908 D10 -2.58865 0.00004 0.00000 -0.01925 -0.02004 -2.60869 D11 -2.73647 -0.00001 0.00000 -0.04009 -0.04065 -2.77712 D12 0.80223 0.00001 0.00000 -0.03339 -0.03360 0.76864 D13 -1.38560 0.00002 0.00000 -0.02250 -0.02346 -1.40906 D14 -0.97079 0.00010 0.00000 -0.01465 -0.01561 -0.98639 D15 -0.56734 0.00005 0.00000 -0.01784 -0.01866 -0.58600 D16 -0.01130 -0.00003 0.00000 0.05821 0.05822 0.04692 D17 2.03835 0.00040 0.00000 0.14725 0.13227 2.17062 D18 -2.18990 0.00000 0.00000 0.08259 0.08127 -2.10863 D19 -0.84803 -0.00006 0.00000 0.01407 0.01550 -0.83253 D20 -2.07374 -0.00008 0.00000 0.05550 0.05825 -2.01549 D21 -0.02409 0.00035 0.00000 0.14455 0.13230 0.10821 D22 2.03085 -0.00005 0.00000 0.07988 0.08130 2.11215 D23 -2.91047 -0.00011 0.00000 0.01136 0.01553 -2.89493 D24 2.16376 -0.00010 0.00000 0.05598 0.05862 2.22237 D25 -2.06978 0.00033 0.00000 0.14502 0.13267 -1.93712 D26 -0.01484 -0.00007 0.00000 0.08036 0.08167 0.06683 D27 1.32703 -0.00013 0.00000 0.01184 0.01590 1.34293 D28 -2.79424 0.00002 0.00000 -0.00099 -0.00066 -2.79490 D29 0.59923 0.00001 0.00000 -0.00506 -0.00465 0.59458 D30 -0.05974 -0.00003 0.00000 -0.00886 -0.00892 -0.06866 D31 -2.94946 -0.00004 0.00000 -0.01293 -0.01292 -2.96237 D32 2.14011 -0.00001 0.00000 -0.00996 -0.01000 2.13011 D33 -0.74961 -0.00001 0.00000 -0.01403 -0.01399 -0.76360 D34 1.71074 0.00005 0.00000 0.00011 -0.00010 1.71064 D35 -1.17897 0.00004 0.00000 -0.00396 -0.00410 -1.18307 D36 -1.14559 -0.00008 0.00000 -0.00589 -0.00480 -1.15039 D37 -0.48105 -0.00001 0.00000 0.00636 0.00677 -0.47427 D38 -0.21024 -0.00011 0.00000 0.00965 0.00936 -0.20088 D39 -1.16415 -0.00006 0.00000 -0.00562 -0.00461 -1.16876 D40 -2.60788 -0.00002 0.00000 0.00054 0.00125 -2.60663 D41 0.05189 -0.00001 0.00000 -0.00990 -0.00904 0.04285 D42 0.98030 -0.00012 0.00000 -0.01043 -0.00949 0.97081 D43 1.64485 -0.00005 0.00000 0.00182 0.00208 1.64692 D44 1.91566 -0.00015 0.00000 0.00511 0.00466 1.92032 D45 0.96175 -0.00010 0.00000 -0.01015 -0.00931 0.95244 D46 -0.48199 -0.00005 0.00000 -0.00400 -0.00345 -0.48543 D47 2.17778 -0.00005 0.00000 -0.01444 -0.01374 2.16405 D48 3.08777 -0.00001 0.00000 -0.00005 0.00041 3.08818 D49 -2.53087 0.00006 0.00000 0.01220 0.01198 -2.51889 D50 -2.26006 -0.00004 0.00000 0.01549 0.01456 -2.24550 D51 3.06921 0.00001 0.00000 0.00022 0.00060 3.06981 D52 1.62548 0.00006 0.00000 0.00638 0.00646 1.63194 D53 -1.99793 0.00006 0.00000 -0.00406 -0.00383 -2.00177 D54 -2.66292 -0.00001 0.00000 0.01302 0.01344 -2.64948 D55 -1.99838 0.00006 0.00000 0.02527 0.02501 -1.97337 D56 -1.72756 -0.00004 0.00000 0.02856 0.02759 -1.69997 D57 -2.68148 0.00001 0.00000 0.01329 0.01363 -2.66785 D58 2.15798 0.00006 0.00000 0.01945 0.01949 2.17746 D59 -1.46544 0.00006 0.00000 0.00901 0.00919 -1.45624 D60 -1.13224 -0.00008 0.00000 -0.00681 -0.00613 -1.13837 D61 -3.06223 0.00009 0.00000 0.00081 0.00128 -3.06095 D62 0.57443 0.00005 0.00000 -0.04707 -0.04778 0.52666 D63 -1.50428 0.00026 0.00000 -0.07984 -0.06622 -1.57051 D64 2.75607 0.00009 0.00000 -0.06080 -0.06055 2.69552 D65 -2.97222 -0.00002 0.00000 -0.02365 -0.02548 -2.99770 D66 1.23225 0.00019 0.00000 -0.05641 -0.04393 1.18832 D67 -0.79058 0.00003 0.00000 -0.03737 -0.03825 -0.82884 D68 -0.78310 -0.00004 0.00000 -0.03569 -0.03424 -0.81734 D69 -2.86181 0.00017 0.00000 -0.06846 -0.05269 -2.91451 D70 1.39854 0.00000 0.00000 -0.04942 -0.04702 1.35152 D71 -1.60258 0.00005 0.00000 -0.03331 -0.03273 -1.63531 D72 2.60189 0.00026 0.00000 -0.06608 -0.05118 2.55071 D73 0.57905 0.00009 0.00000 -0.04704 -0.04550 0.53355 D74 -0.60328 -0.00006 0.00000 0.00823 0.00913 -0.59415 D75 2.79079 -0.00008 0.00000 0.01254 0.01263 2.80341 D76 2.95294 0.00005 0.00000 -0.01338 -0.01143 2.94151 D77 0.06382 0.00003 0.00000 -0.00907 -0.00794 0.05589 D78 1.13552 0.00004 0.00000 -0.02989 -0.02948 1.10605 D79 -1.75359 0.00001 0.00000 -0.02559 -0.02599 -1.77958 D80 0.75578 0.00000 0.00000 -0.02843 -0.02768 0.72809 D81 -2.13334 -0.00003 0.00000 -0.02413 -0.02419 -2.15753 D82 1.18112 -0.00004 0.00000 -0.03144 -0.03117 1.14995 D83 -1.70799 -0.00006 0.00000 -0.02713 -0.02768 -1.73567 D84 -0.98293 0.00002 0.00000 0.00546 0.00592 -0.97701 D85 -2.52342 0.00005 0.00000 -0.00605 -0.00554 -2.52896 D86 0.95004 0.00010 0.00000 0.00871 0.00952 0.95956 D87 1.13922 0.00009 0.00000 0.03547 0.03527 1.17449 D88 1.70897 0.00006 0.00000 0.03389 0.03392 1.74289 D89 1.15727 0.00010 0.00000 0.03611 0.03577 1.19305 D90 2.60476 0.00020 0.00000 0.04000 0.03967 2.64443 D91 -0.04900 0.00007 0.00000 0.01944 0.01903 -0.02997 D92 -0.98117 0.00007 0.00000 0.01186 0.01180 -0.96937 D93 -0.41141 0.00003 0.00000 0.01028 0.01044 -0.40097 D94 -0.96311 0.00007 0.00000 0.01250 0.01230 -0.95082 D95 0.48437 0.00017 0.00000 0.01639 0.01620 0.50057 D96 -2.16939 0.00004 0.00000 -0.00416 -0.00445 -2.17384 D97 -3.08738 -0.00006 0.00000 0.00067 0.00110 -3.08628 D98 -2.51762 -0.00009 0.00000 -0.00090 -0.00026 -2.51788 D99 -3.06932 -0.00005 0.00000 0.00131 0.00160 -3.06773 D100 -1.62184 0.00005 0.00000 0.00521 0.00550 -1.61634 D101 2.00759 -0.00008 0.00000 -0.01535 -0.01515 1.99244 D102 2.65435 0.00007 0.00000 0.00921 0.00869 2.66304 D103 -3.05908 0.00004 0.00000 0.00763 0.00734 -3.05175 D104 2.67240 0.00008 0.00000 0.00985 0.00919 2.68159 D105 -2.16330 0.00018 0.00000 0.01374 0.01309 -2.15021 D106 1.46613 0.00005 0.00000 -0.00682 -0.00755 1.45857 D107 0.46370 -0.00009 0.00000 -0.00969 -0.00981 0.45389 D108 2.60630 -0.00016 0.00000 -0.03241 -0.03207 2.57423 D109 2.00636 -0.00007 0.00000 -0.00630 -0.00500 2.00136 D110 0.00516 -0.00018 0.00000 -0.02152 -0.02180 -0.01665 D111 -2.22318 -0.00006 0.00000 -0.02207 -0.02172 -2.24490 D112 -1.99359 -0.00006 0.00000 -0.24221 -0.24944 -2.24302 D113 0.14902 -0.00013 0.00000 -0.26492 -0.27170 -0.12268 D114 -0.45093 -0.00004 0.00000 -0.23881 -0.24462 -0.69555 D115 -2.45213 -0.00015 0.00000 -0.25404 -0.26143 -2.71356 D116 1.60272 -0.00003 0.00000 -0.25458 -0.26135 1.34137 D117 -0.00099 -0.00001 0.00000 0.01571 0.01508 0.01409 D118 2.88950 0.00001 0.00000 0.01152 0.01168 2.90118 D119 -2.89190 -0.00002 0.00000 0.01125 0.01073 -2.88117 D120 -0.00142 0.00000 0.00000 0.00706 0.00734 0.00592 D121 -0.80880 0.00001 0.00000 0.02469 0.02377 -0.78504 D122 2.08168 0.00003 0.00000 0.02050 0.02037 2.10205 D123 2.54459 -0.00003 0.00000 -0.00040 -0.00026 2.54433 D124 -1.40882 0.00003 0.00000 0.00743 0.00707 -1.40175 D125 2.14875 -0.00005 0.00000 -0.00644 -0.00650 2.14225 D126 0.25225 0.00013 0.00000 0.00654 0.00638 0.25863 D127 -1.80480 -0.00014 0.00000 -0.02416 -0.02401 -1.82880 D128 0.40054 -0.00002 0.00000 -0.01176 -0.01168 0.38887 D129 2.73032 0.00005 0.00000 -0.00393 -0.00434 2.72598 D130 0.00470 -0.00004 0.00000 -0.01780 -0.01791 -0.01321 D131 -1.89179 0.00014 0.00000 -0.00482 -0.00504 -1.89683 D132 2.33434 -0.00012 0.00000 -0.03553 -0.03542 2.29892 D133 -0.76794 -0.00005 0.00000 0.00403 0.00418 -0.76377 D134 -1.83618 0.00010 0.00000 0.00623 0.00541 -1.83076 D135 -1.78315 -0.00002 0.00000 -0.00695 -0.00820 -1.79135 D136 -2.23156 0.00009 0.00000 -0.02157 -0.02235 -2.25392 D137 -2.22133 0.00004 0.00000 0.01090 0.01051 -2.21082 D138 0.08719 0.00004 0.00000 0.00369 0.00457 0.09177 D139 2.84101 -0.00002 0.00000 0.01191 0.01181 2.85282 D140 2.35948 -0.00002 0.00000 0.01706 0.01745 2.37693 D141 1.29125 0.00012 0.00000 0.01926 0.01869 1.30993 D142 1.34427 0.00001 0.00000 0.00608 0.00507 1.34935 D143 0.89586 0.00012 0.00000 -0.00854 -0.00908 0.88678 D144 0.90609 0.00007 0.00000 0.02393 0.02378 0.92987 D145 -3.06857 0.00006 0.00000 0.01672 0.01785 -3.05072 D146 -0.31475 0.00001 0.00000 0.02494 0.02508 -0.28967 D147 -0.14437 0.00002 0.00000 -0.01348 -0.01394 -0.15832 D148 3.00984 -0.00001 0.00000 -0.02508 -0.02577 2.98408 D149 0.93255 -0.00004 0.00000 0.01255 0.01309 0.94564 D150 0.53350 0.00007 0.00000 0.02275 0.02326 0.55675 D151 2.27358 0.00002 0.00000 0.01594 0.01590 2.28947 D152 -1.28225 0.00003 0.00000 0.01708 0.01758 -1.26467 D153 1.29944 -0.00016 0.00000 0.02116 0.02099 1.32043 D154 0.90038 -0.00004 0.00000 0.03137 0.03116 0.93154 D155 2.64046 -0.00010 0.00000 0.02455 0.02380 2.66426 D156 -0.91536 -0.00008 0.00000 0.02569 0.02548 -0.88988 D157 0.39084 -0.00002 0.00000 0.00570 0.00644 0.39728 D158 -0.00822 0.00010 0.00000 0.01590 0.01661 0.00839 D159 1.73186 0.00004 0.00000 0.00909 0.00925 1.74111 D160 -1.82396 0.00006 0.00000 0.01023 0.01093 -1.81302 D161 -1.34271 -0.00010 0.00000 0.00407 0.00380 -1.33891 D162 -1.74177 0.00002 0.00000 0.01427 0.01397 -1.72780 D163 -0.00169 -0.00004 0.00000 0.00746 0.00661 0.00492 D164 2.72567 -0.00002 0.00000 0.00860 0.00829 2.73396 D165 2.21880 -0.00009 0.00000 -0.00394 -0.00321 2.21559 D166 1.81975 0.00003 0.00000 0.00627 0.00695 1.82670 D167 -2.72336 -0.00003 0.00000 -0.00054 -0.00040 -2.72376 D168 0.00400 -0.00001 0.00000 0.00060 0.00128 0.00528 D169 1.83866 -0.00010 0.00000 -0.02079 -0.02110 1.81755 D170 -1.29370 -0.00009 0.00000 -0.01634 -0.01651 -1.31022 D171 0.76863 0.00001 0.00000 -0.01493 -0.01541 0.75322 D172 -2.36373 0.00003 0.00000 -0.01048 -0.01082 -2.37455 D173 1.41864 -0.00002 0.00000 -0.01694 -0.01734 1.40130 D174 -1.71373 0.00000 0.00000 -0.01249 -0.01274 -1.72647 D175 2.22246 -0.00005 0.00000 -0.01318 -0.01336 2.20911 D176 -0.90990 -0.00003 0.00000 -0.00873 -0.00877 -0.91866 D177 -0.08439 0.00003 0.00000 -0.01592 -0.01542 -0.09980 D178 3.06644 0.00005 0.00000 -0.01147 -0.01082 3.05561 D179 -2.84468 0.00006 0.00000 -0.00700 -0.00700 -2.85168 D180 0.30615 0.00008 0.00000 -0.00255 -0.00241 0.30374 D181 0.14325 -0.00002 0.00000 0.01877 0.01887 0.16212 D182 -3.00656 -0.00003 0.00000 0.01483 0.01481 -2.99175 Item Value Threshold Converged? Maximum Force 0.001332 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.169464 0.001800 NO RMS Displacement 0.021888 0.001200 NO Predicted change in Energy=-8.440422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.768271 -0.257867 -0.393705 2 6 0 -0.342077 0.148126 -0.102058 3 6 0 -1.974160 2.285308 -0.459235 4 6 0 -2.721204 0.968390 -0.563296 5 1 0 -1.756216 -0.811201 -1.326863 6 1 0 -2.129927 -0.935760 0.368041 7 1 0 -3.204763 0.882129 -1.531115 8 1 0 -3.524061 0.943080 0.155518 9 6 0 0.174047 1.290563 -0.654028 10 1 0 1.235737 1.423157 -0.722216 11 6 0 -0.669371 2.386165 -0.844888 12 1 0 -0.246215 3.346879 -1.062941 13 1 0 -2.580849 3.172250 -0.428318 14 1 0 0.326630 -0.636887 0.201584 15 6 0 -0.837009 3.246269 1.884946 16 6 0 -1.643616 2.012298 1.745413 17 6 0 -0.820294 0.925510 1.910558 18 6 0 0.548735 1.438241 2.169785 19 8 0 0.487269 2.826859 2.012658 20 1 0 -2.696734 2.042983 1.895226 21 1 0 -1.117704 -0.048915 2.209240 22 8 0 -1.150710 4.394219 1.897356 23 8 0 1.559767 0.874295 2.445636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511264 0.000000 3 C 2.552337 2.712714 0.000000 4 C 1.562226 2.558480 1.517621 0.000000 5 H 1.084946 2.102438 3.223142 2.163604 0.000000 6 H 1.081938 2.142944 3.329253 2.200632 1.740079 7 H 2.157963 3.282673 2.152259 1.085332 2.237717 8 H 2.196979 3.289882 2.140488 1.077921 2.898315 9 C 2.497600 1.369751 2.375344 2.914534 2.931899 10 H 3.458009 2.121272 3.334052 3.986157 3.782821 11 C 2.898630 2.380701 1.364323 2.509860 3.411258 12 H 3.969727 3.341334 2.115937 3.468779 4.431636 13 H 3.525221 3.776754 1.075032 2.212445 4.165967 14 H 2.210574 1.074994 3.777504 3.528632 2.589359 15 C 4.282343 3.713709 2.777002 3.838333 5.255827 16 C 3.121701 2.929555 2.245945 2.753375 4.174171 17 C 2.758382 2.209896 2.965869 3.120136 3.791175 18 C 3.849257 2.760292 3.740891 4.287539 4.753875 19 O 4.515925 3.512186 3.530179 4.514836 5.424123 20 H 3.375672 3.622711 2.474736 2.683221 4.405996 21 H 2.691137 2.445919 3.647310 3.360516 3.673254 22 O 5.222283 4.762442 3.267889 4.500840 6.152936 23 O 4.518793 3.261147 4.787262 5.233473 5.297961 6 7 8 9 10 6 H 0.000000 7 H 2.840209 0.000000 8 H 2.349216 1.717671 0.000000 9 C 3.362950 3.514607 3.801594 0.000000 10 H 4.252157 4.545885 4.863802 1.072108 0.000000 11 C 3.826174 3.026755 3.351502 1.395753 2.138192 12 H 4.892553 3.879071 4.243486 2.138287 2.452138 13 H 4.208712 2.617266 2.489922 3.343822 4.208566 14 H 2.480263 4.216680 4.162480 2.114336 2.433857 15 C 4.632710 4.781724 3.939016 3.360567 3.797013 16 C 3.290091 3.801329 2.684599 3.095500 3.837571 17 C 2.749332 4.187206 3.223482 2.774721 3.377338 18 C 4.007167 5.300440 4.570572 2.852388 2.972519 19 O 4.869475 5.474614 4.805036 3.093465 3.163877 20 H 3.395066 3.653148 2.218297 3.912316 4.764400 21 H 2.280592 4.383253 3.315476 3.414838 4.037216 22 O 5.630838 5.320557 4.536205 4.230511 4.624337 23 O 4.605056 6.206075 5.576261 3.420733 3.231336 11 12 13 14 15 11 C 0.000000 12 H 1.072185 0.000000 13 H 2.108367 2.425646 0.000000 14 H 3.350517 4.218717 4.833191 0.000000 15 C 2.867032 3.008188 2.897869 4.389380 0.000000 16 C 2.792596 3.408913 2.636095 3.644648 1.480799 17 C 3.122302 3.877408 3.690221 2.584010 2.320960 18 C 3.386827 3.837364 4.421676 2.868676 2.295732 19 O 3.114096 3.204329 3.935861 3.911947 1.394965 20 H 3.425814 4.056592 2.586025 4.380737 2.215079 21 H 3.931706 4.795631 4.412867 2.542143 3.322979 22 O 3.432765 3.267781 2.991198 5.510916 1.190105 23 O 4.252335 4.656754 5.539396 2.973225 3.418358 16 17 18 19 20 16 C 0.000000 17 C 1.373405 0.000000 18 C 2.305653 1.484699 0.000000 19 O 2.296868 2.309821 1.398831 0.000000 20 H 1.064163 2.184035 3.312727 3.281178 0.000000 21 H 2.177227 1.061682 2.233877 3.299191 2.639692 22 O 2.437127 3.484435 3.420546 2.269997 2.813983 23 O 3.470883 2.440004 1.190090 2.269412 4.448211 21 22 23 21 H 0.000000 22 O 4.454188 0.000000 23 O 2.842016 4.476288 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 -2.357451 0.797091 -0.521553 2 6 0 -1.233555 1.362291 0.315899 3 6 0 -1.273483 -1.350080 0.332318 4 6 0 -2.363406 -0.764920 -0.546789 5 1 0 -3.286795 1.133843 -0.074311 6 1 0 -2.324360 1.207380 -1.522132 7 1 0 -3.340447 -1.098959 -0.212492 8 1 0 -2.266463 -1.140928 -1.552340 9 6 0 -0.813436 0.700611 1.439241 10 1 0 -0.262996 1.222478 2.196926 11 6 0 -0.842847 -0.694799 1.448801 12 1 0 -0.319159 -1.228936 2.216934 13 1 0 -1.126457 -2.412525 0.259602 14 1 0 -1.060793 2.420152 0.234082 15 6 0 1.440908 -1.157632 -0.221565 16 6 0 0.335898 -0.678009 -1.082773 17 6 0 0.341089 0.695385 -1.083877 18 6 0 1.464835 1.137975 -0.220372 19 8 0 1.995655 -0.018140 0.361311 20 1 0 -0.072638 -1.314657 -1.831253 21 1 0 -0.068297 1.325031 -1.834288 22 8 0 1.848994 -2.253953 -0.002715 23 8 0 1.897487 2.222049 0.011817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2342098 0.8962303 0.6748066 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 824.9928005109 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) = -605.609417914 A.U. after 13 cycles Convg = 0.6378D-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 -0.003458566 -0.001297631 -0.000734612 2 6 0.003417160 -0.001459835 0.000922329 3 6 -0.010480053 0.000583554 -0.001694998 4 6 0.000172850 -0.005452097 0.001359746 5 1 0.000671404 -0.000492513 0.000193712 6 1 -0.000992904 0.000059096 -0.000567648 7 1 0.003714519 0.005980985 -0.001939092 8 1 -0.001359113 -0.001093613 0.003035856 9 6 0.001663241 -0.000149877 -0.001021075 10 1 0.000041119 -0.000159835 -0.000181378 11 6 0.005112468 -0.000280050 0.000123339 12 1 0.000064008 0.000040506 0.000246760 13 1 0.000610883 -0.000242668 0.000278377 14 1 0.000016590 0.000611491 -0.000599591 15 6 0.001224526 -0.005144895 0.001280277 16 6 0.000290647 0.000066391 0.000649176 17 6 -0.000366239 0.011594990 -0.002168617 18 6 -0.000840232 0.001481241 -0.000797891 19 8 -0.001349534 -0.003591179 0.000419266 20 1 -0.000525859 -0.000058801 -0.000263413 21 1 0.001107349 -0.002461252 0.001684178 22 8 -0.000609650 0.002972978 -0.000674098 23 8 0.001875387 -0.001506985 0.000449400 ------------------------------------------------------------------- Cartesian Forces: Max 0.011594990 RMS 0.002655353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004571872 RMS 0.000734120 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 --- -0.02623 -0.00085 0.00154 0.00355 0.00477 Eigenvalues --- 0.00531 0.00595 0.00719 0.00942 0.01051 Eigenvalues --- 0.01123 0.01222 0.01363 0.01477 0.01599 Eigenvalues --- 0.01800 0.01941 0.02101 0.02239 0.02309 Eigenvalues --- 0.02433 0.02709 0.02864 0.03034 0.03481 Eigenvalues --- 0.03519 0.03714 0.03810 0.04573 0.05357 Eigenvalues --- 0.05762 0.06467 0.06557 0.07784 0.09173 Eigenvalues --- 0.11337 0.12484 0.13010 0.13555 0.16291 Eigenvalues --- 0.18004 0.19917 0.20866 0.22349 0.24068 Eigenvalues --- 0.24498 0.25710 0.25879 0.26952 0.27302 Eigenvalues --- 0.28290 0.28770 0.29625 0.30155 0.37007 Eigenvalues --- 0.39879 0.40201 0.40472 0.40564 0.40653 Eigenvalues --- 0.41907 0.63637 0.67535 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R7 1 -0.33983 -0.29356 -0.23429 -0.21328 -0.20927 R14 R15 R9 R22 R18 1 -0.20101 -0.19820 -0.18704 -0.13755 -0.12819 RFO step: Lambda0=5.122309771D-07 Lambda=-1.98591669D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.03100480 RMS(Int)= 0.00616792 Iteration 2 RMS(Cart)= 0.00237286 RMS(Int)= 0.00194652 Iteration 3 RMS(Cart)= 0.00008648 RMS(Int)= 0.00194430 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00194430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85587 0.00319 0.00000 0.03554 0.03470 2.89058 R2 2.95218 0.00013 0.00000 -0.01052 -0.00881 2.94337 R3 2.05025 0.00009 0.00000 -0.00009 -0.00009 2.05016 R4 2.04457 -0.00010 0.00000 -0.00051 -0.00051 2.04406 R5 2.58845 0.00095 0.00000 0.00720 0.00768 2.59613 R6 2.03144 -0.00109 0.00000 -0.00530 -0.00510 2.02634 R7 5.53606 0.00073 0.00000 0.07484 0.07452 5.61058 R8 4.17610 0.00051 0.00000 0.03674 0.03749 4.21359 R9 4.62212 0.00059 0.00000 0.02905 0.02863 4.65075 R10 2.86789 -0.00131 0.00000 0.00219 0.00119 2.86908 R11 2.57820 0.00457 0.00000 0.02469 0.02471 2.60290 R12 2.03152 -0.00100 0.00000 -0.00251 -0.00287 2.02865 R13 4.24422 0.00062 0.00000 -0.02544 -0.02396 4.22026 R14 5.60468 -0.00017 0.00000 -0.05590 -0.05573 5.54895 R15 4.67657 -0.00010 0.00000 -0.02400 -0.02343 4.65314 R16 2.05098 -0.00040 0.00000 -0.00116 -0.00116 2.04982 R17 2.03698 0.00253 0.00000 0.01668 0.02017 2.05714 R18 5.20313 -0.00005 0.00000 -0.01318 -0.01534 5.18779 R19 5.07316 0.00011 0.00000 -0.11022 -0.11361 4.95954 R20 2.02599 0.00003 0.00000 -0.00001 -0.00001 2.02598 R21 2.63759 0.00025 0.00000 -0.00076 0.00056 2.63815 R22 5.24346 0.00063 0.00000 0.00212 0.00454 5.24800 R23 2.02614 0.00001 0.00000 0.00007 0.00007 2.02621 R24 4.98150 0.00005 0.00000 -0.02877 -0.02916 4.95234 R25 4.88307 0.00059 0.00000 0.05765 0.05772 4.94079 R26 2.79831 -0.00182 0.00000 -0.00102 -0.00130 2.79701 R27 2.63610 -0.00032 0.00000 0.00069 0.00134 2.63744 R28 2.24897 0.00302 0.00000 0.00391 0.00391 2.25289 R29 2.59536 -0.00162 0.00000 -0.00380 -0.00398 2.59138 R30 2.01098 0.00028 0.00000 0.00311 0.00141 2.01239 R31 2.80567 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-0.06391 -2.30881 D112 -2.24302 0.00060 0.00000 -0.16698 -0.16104 -2.40406 D113 -0.12268 0.00110 0.00000 -0.17018 -0.16462 -0.28730 D114 -0.69555 0.00001 0.00000 -0.22802 -0.22273 -0.91828 D115 -2.71356 0.00120 0.00000 -0.18613 -0.18013 -2.89370 D116 1.34137 0.00054 0.00000 -0.20091 -0.19508 1.14629 D117 0.01409 -0.00006 0.00000 0.01556 0.01562 0.02971 D118 2.90118 -0.00021 0.00000 0.02059 0.02028 2.92146 D119 -2.88117 0.00003 0.00000 0.00552 0.00552 -2.87565 D120 0.00592 -0.00012 0.00000 0.01055 0.01018 0.01610 D121 -0.78504 0.00007 0.00000 0.00973 0.01035 -0.77468 D122 2.10205 -0.00008 0.00000 0.01475 0.01502 2.11707 D123 2.54433 0.00028 0.00000 -0.00292 -0.00288 2.54145 D124 -1.40175 -0.00012 0.00000 -0.00365 -0.00336 -1.40511 D125 2.14225 0.00035 0.00000 -0.02917 -0.02894 2.11331 D126 0.25863 -0.00078 0.00000 -0.04855 -0.04829 0.21034 D127 -1.82880 0.00073 0.00000 -0.00035 -0.00060 -1.82941 D128 0.38887 0.00047 0.00000 -0.00152 -0.00151 0.38736 D129 2.72598 0.00007 0.00000 -0.00225 -0.00199 2.72399 D130 -0.01321 0.00055 0.00000 -0.02777 -0.02757 -0.04078 D131 -1.89683 -0.00059 0.00000 -0.04715 -0.04692 -1.94375 D132 2.29892 0.00092 0.00000 0.00106 0.00076 2.29969 D133 -0.76377 0.00023 0.00000 0.01693 0.01572 -0.74804 D134 -1.83076 -0.00041 0.00000 0.00604 0.00637 -1.82439 D135 -1.79135 0.00034 0.00000 0.03974 0.04039 -1.75095 D136 -2.25392 0.00004 0.00000 0.04520 0.05069 -2.20323 D137 -2.21082 -0.00029 0.00000 -0.00085 -0.00049 -2.21132 D138 0.09177 -0.00032 0.00000 -0.00367 -0.00399 0.08777 D139 2.85282 -0.00006 0.00000 -0.01135 -0.01156 2.84126 D140 2.37693 0.00013 0.00000 0.00523 0.00343 2.38036 D141 1.30993 -0.00052 0.00000 -0.00565 -0.00592 1.30401 D142 1.34935 0.00023 0.00000 0.02804 0.02810 1.37745 D143 0.88678 -0.00006 0.00000 0.03350 0.03839 0.92517 D144 0.92987 -0.00039 0.00000 -0.01255 -0.01279 0.91708 D145 -3.05072 -0.00042 0.00000 -0.01537 -0.01629 -3.06701 D146 -0.28967 -0.00016 0.00000 -0.02305 -0.02386 -0.31353 D147 -0.15832 -0.00007 0.00000 0.00448 0.00501 -0.15330 D148 2.98408 0.00002 0.00000 0.01490 0.01593 3.00000 D149 0.94564 -0.00012 0.00000 0.02050 0.02016 0.96580 D150 0.55675 -0.00064 0.00000 0.04036 0.04053 0.59729 D151 2.28947 -0.00004 0.00000 0.01267 0.01356 2.30303 D152 -1.26467 -0.00046 0.00000 0.00483 0.00489 -1.25978 D153 1.32043 0.00041 0.00000 0.03673 0.03619 1.35663 D154 0.93154 -0.00011 0.00000 0.05659 0.05657 0.98811 D155 2.66426 0.00049 0.00000 0.02890 0.02959 2.69385 D156 -0.88988 0.00007 0.00000 0.02105 0.02092 -0.86895 D157 0.39728 -0.00006 0.00000 0.04040 0.03966 0.43694 D158 0.00839 -0.00059 0.00000 0.06026 0.06003 0.06842 D159 1.74111 0.00002 0.00000 0.03257 0.03305 1.77417 D160 -1.81302 -0.00041 0.00000 0.02472 0.02439 -1.78864 D161 -1.33891 0.00027 0.00000 0.00788 0.00670 -1.33221 D162 -1.72780 -0.00025 0.00000 0.02774 0.02707 -1.70073 D163 0.00492 0.00035 0.00000 0.00005 0.00009 0.00501 D164 2.73396 -0.00007 0.00000 -0.00780 -0.00857 2.72539 D165 2.21559 0.00014 0.00000 0.01626 0.01531 2.23090 D166 1.82670 -0.00038 0.00000 0.03613 0.03569 1.86239 D167 -2.72376 0.00022 0.00000 0.00843 0.00871 -2.71506 D168 0.00528 -0.00020 0.00000 0.00059 0.00004 0.00532 D169 1.81755 0.00060 0.00000 0.02264 0.02240 1.83995 D170 -1.31022 0.00056 0.00000 0.01763 0.01691 -1.29330 D171 0.75322 0.00015 0.00000 0.02030 0.02152 0.77474 D172 -2.37455 0.00011 0.00000 0.01529 0.01604 -2.35852 D173 1.40130 0.00025 0.00000 0.00513 0.00558 1.40688 D174 -1.72647 0.00021 0.00000 0.00012 0.00009 -1.72638 D175 2.20911 0.00014 0.00000 0.01008 0.00994 2.21905 D176 -0.91866 0.00010 0.00000 0.00507 0.00446 -0.91421 D177 -0.09980 -0.00034 0.00000 0.00321 0.00345 -0.09635 D178 3.05561 -0.00038 0.00000 -0.00180 -0.00203 3.05358 D179 -2.85168 -0.00023 0.00000 -0.00473 -0.00338 -2.85507 D180 0.30374 -0.00027 0.00000 -0.00974 -0.00887 0.29486 D181 0.16212 0.00014 0.00000 -0.00617 -0.00658 0.15554 D182 -2.99175 0.00017 0.00000 -0.00179 -0.00176 -2.99351 Item Value Threshold Converged? Maximum Force 0.004572 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.180697 0.001800 NO RMS Displacement 0.031161 0.001200 NO Predicted change in Energy=-1.498385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751610 -0.280318 -0.439063 2 6 0 -0.322851 0.142754 -0.093489 3 6 0 -1.991778 2.269514 -0.458841 4 6 0 -2.717466 0.937991 -0.533126 5 1 0 -1.704128 -0.780642 -1.400536 6 1 0 -2.119954 -1.004586 0.274918 7 1 0 -3.272152 0.920251 -1.465126 8 1 0 -3.469832 0.875486 0.251138 9 6 0 0.183798 1.295303 -0.643309 10 1 0 1.244288 1.439037 -0.707344 11 6 0 -0.674573 2.377299 -0.846885 12 1 0 -0.265624 3.340565 -1.080431 13 1 0 -2.603682 3.151483 -0.447102 14 1 0 0.349376 -0.630654 0.222362 15 6 0 -0.813424 3.263294 1.882217 16 6 0 -1.660093 2.057679 1.739475 17 6 0 -0.853410 0.962131 1.911219 18 6 0 0.524642 1.426432 2.174553 19 8 0 0.497824 2.805744 2.020711 20 1 0 -2.712800 2.113136 1.890367 21 1 0 -1.147239 -0.016618 2.219919 22 8 0 -1.086915 4.423673 1.879272 23 8 0 1.516607 0.827137 2.456402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529628 0.000000 3 C 2.561194 2.727986 0.000000 4 C 1.557563 2.561222 1.518254 0.000000 5 H 1.084900 2.113990 3.205149 2.175535 0.000000 6 H 1.081670 2.163722 3.357762 2.187135 1.740749 7 H 2.192309 3.344288 2.114824 1.084719 2.314283 8 H 2.182784 3.249485 2.152215 1.088592 2.930614 9 C 2.504018 1.373814 2.390867 2.925260 2.906407 10 H 3.464616 2.124404 3.350159 3.997110 3.755083 11 C 2.896421 2.384220 1.377398 2.518623 3.367358 12 H 3.966145 3.347137 2.124414 3.476124 4.376769 13 H 3.536008 3.792055 1.073515 2.218083 4.144857 14 H 2.230328 1.072293 3.788933 3.526603 2.621674 15 C 4.338862 3.725835 2.802975 3.855683 5.284244 16 C 3.196972 2.968991 2.233267 2.745260 4.232927 17 C 2.806113 2.229737 2.936378 3.074103 3.837799 18 C 3.863329 2.740454 3.738706 4.252219 4.756033 19 O 4.542491 3.497838 3.554411 4.510950 5.423623 20 H 3.475450 3.678307 2.462337 2.693381 4.496822 21 H 2.739523 2.461071 3.621519 3.310007 3.741864 22 O 5.286211 4.775128 3.305443 4.541843 6.182474 23 O 4.504599 3.217752 4.784125 5.184297 5.275799 6 7 8 9 10 6 H 0.000000 7 H 2.839068 0.000000 8 H 2.314607 1.728191 0.000000 9 C 3.382293 3.572063 3.784877 0.000000 10 H 4.272500 4.608861 4.843470 1.072100 0.000000 11 C 3.845090 3.041813 3.357763 1.396051 2.140522 12 H 4.914861 3.878804 4.256365 2.139195 2.456591 13 H 4.245965 2.541972 2.533361 3.354690 4.219843 14 H 2.498035 4.285835 4.105561 2.118045 2.439024 15 C 4.743968 4.768637 3.926646 3.353464 3.777289 16 C 3.425473 3.763236 2.624477 3.107863 3.847735 17 C 2.854749 4.153525 3.099845 2.777124 3.388901 18 C 4.063540 5.283856 4.467537 2.841429 2.970417 19 O 4.941576 5.469814 4.753901 3.078481 3.141238 20 H 3.561086 3.604883 2.189051 3.934291 4.781323 21 H 2.388574 4.355747 3.172757 3.419192 4.050580 22 O 5.753879 5.313589 4.573701 4.214834 4.586190 23 O 4.619379 6.190255 5.452531 3.406430 3.233862 11 12 13 14 15 11 C 0.000000 12 H 1.072225 0.000000 13 H 2.116755 2.429686 0.000000 14 H 3.352543 4.224462 4.844925 0.000000 15 C 2.872676 3.013858 2.939941 4.389767 0.000000 16 C 2.786156 3.397384 2.620666 3.683304 1.480112 17 C 3.105128 3.866835 3.663112 2.614555 2.301693 18 C 3.386939 3.857895 4.431173 2.841368 2.291276 19 O 3.127489 3.238205 3.978565 3.881357 1.395673 20 H 3.422967 4.039913 2.560045 4.437065 2.220486 21 H 3.919125 4.789597 4.389886 2.570434 3.314106 22 O 3.433600 3.256913 3.054680 5.509492 1.192177 23 O 4.256286 4.690720 5.550649 2.911789 3.419589 16 17 18 19 20 16 C 0.000000 17 C 1.371298 0.000000 18 C 2.315348 1.477819 0.000000 19 O 2.301152 2.288391 1.388125 0.000000 20 H 1.064911 2.186910 3.321650 3.287066 0.000000 21 H 2.190103 1.067512 2.208990 3.272865 2.663727 22 O 2.438443 3.469556 3.415811 2.269162 2.825280 23 O 3.481327 2.435658 1.192722 2.267737 4.456688 21 22 23 21 H 0.000000 22 O 4.453747 0.000000 23 O 2.804268 4.477329 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 -2.410350 0.767240 -0.477052 2 6 0 -1.250822 1.344282 0.336754 3 6 0 -1.257413 -1.383458 0.300732 4 6 0 -2.337001 -0.784967 -0.583232 5 1 0 -3.322861 1.053041 0.035443 6 1 0 -2.448200 1.215284 -1.460837 7 1 0 -3.280682 -1.236842 -0.297067 8 1 0 -2.179746 -1.078205 -1.619724 9 6 0 -0.812621 0.666269 1.448349 10 1 0 -0.265700 1.183064 2.212024 11 6 0 -0.833122 -0.729580 1.436358 12 1 0 -0.313302 -1.273039 2.200626 13 1 0 -1.104731 -2.443276 0.223871 14 1 0 -1.086275 2.401439 0.264960 15 6 0 1.485864 -1.123617 -0.212674 16 6 0 0.361711 -0.706589 -1.080488 17 6 0 0.327403 0.664275 -1.083994 18 6 0 1.424359 1.166762 -0.230682 19 8 0 1.996800 0.045229 0.353583 20 1 0 -0.019264 -1.362914 -1.827570 21 1 0 -0.090325 1.299859 -1.833072 22 8 0 1.934333 -2.200403 0.033688 23 8 0 1.809247 2.274912 -0.015156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340065 0.8940243 0.6729603 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 824.2894860950 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) = -605.609393088 A.U. after 13 cycles Convg = 0.8008D-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 0.004651922 0.002544323 0.000478715 2 6 -0.006115542 0.002041720 -0.003281437 3 6 0.006749973 -0.000796241 0.000502052 4 6 -0.007368680 -0.000144685 0.006027244 5 1 -0.000009005 0.000643248 -0.000335021 6 1 0.000453346 0.000163978 0.000150191 7 1 0.003494291 -0.002460319 -0.002421049 8 1 0.002521919 0.001205828 -0.003547341 9 6 -0.001823678 -0.002154507 0.000962873 10 1 -0.000026479 0.000463236 0.000215816 11 6 -0.005176422 -0.000554378 0.001392638 12 1 0.000021800 -0.000011150 0.000181919 13 1 -0.000556968 0.000054790 -0.000153181 14 1 0.000678710 -0.000650261 0.000316024 15 6 -0.000166426 0.002916513 -0.001222828 16 6 0.004239611 -0.000196539 -0.000250281 17 6 -0.001462927 -0.006899461 0.001038989 18 6 0.000505858 -0.001021013 0.000870689 19 8 0.000414330 0.003831269 0.000102525 20 1 0.000482610 0.000056552 -0.000052433 21 1 -0.001133413 0.001735298 -0.000677409 22 8 0.000192545 -0.001186598 0.000099569 23 8 -0.000567375 0.000418397 -0.000398264 ------------------------------------------------------------------- Cartesian Forces: Max 0.007368680 RMS 0.002424447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004930685 RMS 0.000668560 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 --- -0.02618 -0.00071 0.00170 0.00355 0.00483 Eigenvalues --- 0.00541 0.00602 0.00724 0.00942 0.01058 Eigenvalues --- 0.01126 0.01221 0.01365 0.01500 0.01593 Eigenvalues --- 0.01804 0.01945 0.02102 0.02237 0.02312 Eigenvalues --- 0.02426 0.02710 0.02865 0.03056 0.03478 Eigenvalues --- 0.03495 0.03714 0.03821 0.04628 0.05414 Eigenvalues --- 0.05819 0.06484 0.06505 0.07798 0.09209 Eigenvalues --- 0.11335 0.12491 0.13047 0.13517 0.16345 Eigenvalues --- 0.18205 0.19915 0.20868 0.22449 0.24001 Eigenvalues --- 0.24500 0.25710 0.25891 0.26964 0.27319 Eigenvalues --- 0.28286 0.28792 0.29650 0.30149 0.36982 Eigenvalues --- 0.39879 0.40202 0.40471 0.40563 0.40654 Eigenvalues --- 0.41820 0.63640 0.67537 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R7 R24 1 -0.34166 -0.29210 -0.23646 -0.21342 -0.21157 R14 R15 R9 R22 R18 1 -0.19758 -0.19757 -0.18815 -0.13710 -0.12685 RFO step: Lambda0=1.952729208D-05 Lambda=-1.26460383D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03957428 RMS(Int)= 0.00151917 Iteration 2 RMS(Cart)= 0.00119199 RMS(Int)= 0.00083415 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00083414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89058 -0.00489 0.00000 -0.04682 -0.04539 2.84519 R2 2.94337 -0.00128 0.00000 -0.00208 -0.00064 2.94273 R3 2.05016 0.00000 0.00000 -0.00008 -0.00008 2.05008 R4 2.04406 -0.00017 0.00000 -0.00099 -0.00099 2.04307 R5 2.59613 -0.00211 0.00000 0.00298 0.00453 2.60066 R6 2.02634 0.00120 0.00000 0.01242 0.01333 2.03967 R7 5.61058 -0.00114 0.00000 0.00824 0.00535 5.61593 R8 4.21359 0.00006 0.00000 0.03053 0.03011 4.24370 R9 4.65075 0.00012 0.00000 0.07035 0.07130 4.72205 R10 2.86908 0.00007 0.00000 0.01113 0.01198 2.88106 R11 2.60290 -0.00493 0.00000 -0.00857 -0.00837 2.59453 R12 2.02865 0.00059 0.00000 0.00155 0.00181 2.03046 R13 4.22026 -0.00047 0.00000 -0.07301 -0.07360 4.14667 R14 5.54895 -0.00050 0.00000 -0.04501 -0.04784 5.50111 R15 4.65314 -0.00018 0.00000 -0.07084 -0.07002 4.58312 R16 2.04982 0.00033 0.00000 0.00046 0.00046 2.05029 R17 2.05714 -0.00306 0.00000 -0.01045 -0.00827 2.04887 R18 5.18779 -0.00011 0.00000 -0.00223 -0.00376 5.18403 R19 4.95954 -0.00016 0.00000 -0.02767 -0.02807 4.93147 R20 2.02598 0.00002 0.00000 -0.00039 -0.00039 2.02559 R21 2.63815 -0.00038 0.00000 0.00672 0.00783 2.64598 R22 5.24800 -0.00112 0.00000 -0.01307 -0.01299 5.23502 R23 2.02621 -0.00004 0.00000 -0.00008 -0.00008 2.02613 R24 4.95234 -0.00006 0.00000 -0.03891 -0.03838 4.91396 R25 4.94079 0.00006 0.00000 0.00555 0.00574 4.94653 R26 2.79701 0.00164 0.00000 0.00703 0.00655 2.80355 R27 2.63744 -0.00038 0.00000 -0.01049 -0.00971 2.62773 R28 2.25289 -0.00120 0.00000 -0.00070 -0.00070 2.25219 R29 2.59138 0.00026 0.00000 0.00903 0.00979 2.60116 R30 2.01239 -0.00010 0.00000 0.00965 0.01105 2.02344 R31 2.79267 0.00145 0.00000 0.01058 0.01042 2.80309 R32 2.01730 -0.00144 0.00000 -0.00553 -0.00492 2.01238 R33 2.62318 0.00328 0.00000 0.03100 0.03192 2.65510 R34 2.25392 -0.00078 0.00000 -0.00250 -0.00250 2.25142 A1 1.95683 0.00088 0.00000 0.00410 0.00301 1.95984 A2 1.86177 -0.00013 0.00000 0.00436 0.00484 1.86661 A3 1.93280 -0.00061 0.00000 0.00205 0.00215 1.93495 A4 1.91170 -0.00060 0.00000 -0.01991 -0.01940 1.89231 A5 1.93097 0.00006 0.00000 0.00822 0.00837 1.93934 A6 1.86616 0.00036 0.00000 0.00037 0.00017 1.86634 A7 2.07841 0.00009 0.00000 0.00905 0.00925 2.08766 A8 2.04050 -0.00029 0.00000 0.01610 0.01721 2.05771 A9 1.46778 0.00041 0.00000 0.03486 0.03398 1.50176 A10 1.65339 0.00024 0.00000 0.00846 0.00734 1.66073 A11 1.45209 0.00018 0.00000 -0.02142 -0.02118 1.43091 A12 2.08494 0.00023 0.00000 -0.01263 -0.01418 2.07076 A13 1.44253 -0.00032 0.00000 -0.04319 -0.04326 1.39928 A14 2.15803 -0.00029 0.00000 -0.02590 -0.02749 2.13054 A15 2.17209 -0.00012 0.00000 -0.01704 -0.01819 2.15389 A16 1.45696 -0.00007 0.00000 0.02423 0.02534 1.48229 A17 0.81009 -0.00003 0.00000 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0.00012 0.00000 0.01695 0.01739 3.01739 D149 0.96580 -0.00027 0.00000 0.04827 0.04666 1.01246 D150 0.59729 0.00042 0.00000 0.11268 0.11097 0.70826 D151 2.30303 -0.00006 0.00000 0.03614 0.03533 2.33836 D152 -1.25978 0.00020 0.00000 0.05384 0.05295 -1.20682 D153 1.35663 -0.00087 0.00000 0.05431 0.05242 1.40905 D154 0.98811 -0.00017 0.00000 0.11872 0.11673 1.10484 D155 2.69385 -0.00066 0.00000 0.04218 0.04110 2.73495 D156 -0.86895 -0.00040 0.00000 0.05988 0.05872 -0.81024 D157 0.43694 0.00012 0.00000 0.11168 0.11225 0.54919 D158 0.06842 0.00081 0.00000 0.17609 0.17656 0.24498 D159 1.77417 0.00032 0.00000 0.09955 0.10092 1.87509 D160 -1.78864 0.00059 0.00000 0.11726 0.11854 -1.67010 D161 -1.33221 -0.00042 0.00000 0.02194 0.02077 -1.31145 D162 -1.70073 0.00027 0.00000 0.08635 0.08508 -1.61565 D163 0.00501 -0.00021 0.00000 0.00981 0.00944 0.01445 D164 2.72539 0.00005 0.00000 0.02751 0.02706 2.75245 D165 2.23090 -0.00037 0.00000 0.06642 0.06517 2.29608 D166 1.86239 0.00032 0.00000 0.13083 0.12949 1.99187 D167 -2.71506 -0.00017 0.00000 0.05429 0.05385 -2.66121 D168 0.00532 0.00010 0.00000 0.07199 0.07147 0.07679 D169 1.83995 -0.00053 0.00000 -0.01873 -0.01905 1.82090 D170 -1.29330 -0.00047 0.00000 -0.00937 -0.00974 -1.30304 D171 0.77474 0.00001 0.00000 -0.00756 -0.00755 0.76720 D172 -2.35852 0.00007 0.00000 0.00180 0.00176 -2.35675 D173 1.40688 -0.00005 0.00000 -0.03393 -0.03411 1.37277 D174 -1.72638 0.00001 0.00000 -0.02458 -0.02480 -1.75118 D175 2.21905 -0.00017 0.00000 -0.02552 -0.02652 2.19252 D176 -0.91421 -0.00011 0.00000 -0.01617 -0.01722 -0.93142 D177 -0.09635 0.00030 0.00000 0.00483 0.00544 -0.09092 D178 3.05358 0.00036 0.00000 0.01419 0.01474 3.06832 D179 -2.85507 0.00020 0.00000 0.00283 0.00355 -2.85152 D180 0.29486 0.00026 0.00000 0.01219 0.01286 0.30772 D181 0.15554 -0.00023 0.00000 -0.01700 -0.01764 0.13789 D182 -2.99351 -0.00028 0.00000 -0.02528 -0.02580 -3.01931 Item Value Threshold Converged? Maximum Force 0.004931 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.215566 0.001800 NO RMS Displacement 0.039492 0.001200 NO Predicted change in Energy=-8.951170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717695 -0.289442 -0.468374 2 6 0 -0.324700 0.150883 -0.104318 3 6 0 -2.018778 2.250090 -0.443908 4 6 0 -2.723164 0.899202 -0.501559 5 1 0 -1.663477 -0.720451 -1.462461 6 1 0 -2.060321 -1.071001 0.195444 7 1 0 -3.309348 0.836102 -1.412360 8 1 0 -3.438566 0.835988 0.310677 9 6 0 0.174186 1.324933 -0.620721 10 1 0 1.231340 1.497387 -0.661270 11 6 0 -0.709243 2.390563 -0.831748 12 1 0 -0.323277 3.363465 -1.064268 13 1 0 -2.647034 3.121648 -0.456925 14 1 0 0.370506 -0.601925 0.234729 15 6 0 -0.745635 3.280255 1.844450 16 6 0 -1.637834 2.102356 1.712038 17 6 0 -0.890398 0.963774 1.911181 18 6 0 0.504356 1.379168 2.198203 19 8 0 0.535700 2.774090 2.033027 20 1 0 -2.687653 2.219612 1.887116 21 1 0 -1.261311 0.010719 2.208064 22 8 0 -0.980776 4.447992 1.805663 23 8 0 1.472124 0.750683 2.494621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505609 0.000000 3 C 2.557435 2.718804 0.000000 4 C 1.557223 2.543701 1.524593 0.000000 5 H 1.084858 2.096687 3.160348 2.160912 0.000000 6 H 1.081148 2.143651 3.382328 2.192458 1.740408 7 H 2.165945 3.329958 2.145421 1.084965 2.265890 8 H 2.198843 3.215237 2.141233 1.084216 2.952534 9 C 2.491712 1.376210 2.386686 2.930884 2.875608 10 H 3.453517 2.131791 3.343214 4.002679 3.733722 11 C 2.886425 2.386042 1.372966 2.527660 3.314629 12 H 3.955152 3.352938 2.121126 3.485497 4.316603 13 H 3.535441 3.787218 1.074471 2.224198 4.091480 14 H 2.225440 1.079344 3.781960 3.516575 2.651714 15 C 4.363117 3.710506 2.814021 3.883786 5.271028 16 C 3.237479 2.971820 2.194321 2.743270 4.248097 17 C 2.813761 2.245672 2.911064 3.030597 3.849119 18 C 3.851287 2.738179 3.755724 4.235089 4.744298 19 O 4.551926 3.491382 3.596546 4.534262 5.409864 20 H 3.575542 3.718736 2.425282 2.729563 4.573026 21 H 2.731611 2.498799 3.552674 3.204446 3.764186 22 O 5.306372 4.748012 3.311917 4.577457 6.153009 23 O 4.476175 3.216026 4.803079 5.157480 5.258776 6 7 8 9 10 6 H 0.000000 7 H 2.789649 0.000000 8 H 2.355726 1.727876 0.000000 9 C 3.376336 3.605641 3.762784 0.000000 10 H 4.262114 4.649654 4.815616 1.071896 0.000000 11 C 3.855252 3.084478 3.342311 1.400195 2.143056 12 H 4.926326 3.927512 4.240712 2.144718 2.462009 13 H 4.283471 2.564222 2.537711 3.348775 4.209724 14 H 2.475984 4.280438 4.072148 2.117338 2.439459 15 C 4.835395 4.811789 3.946995 3.278174 3.655911 16 C 3.542421 3.762873 2.609623 3.054434 3.772365 17 C 2.907367 4.112607 3.011827 2.770253 3.376984 18 C 4.073321 5.279718 4.405046 2.838713 2.952807 19 O 4.990066 5.514606 4.745263 3.045181 3.061556 20 H 3.752790 3.631411 2.227879 3.908940 4.730157 21 H 2.420573 4.240658 3.003595 3.433633 4.081246 22 O 5.849574 5.368768 4.617607 4.120046 4.436811 23 O 4.591614 6.175295 5.375106 3.423414 3.251952 11 12 13 14 15 11 C 0.000000 12 H 1.072181 0.000000 13 H 2.104760 2.413957 0.000000 14 H 3.355327 4.230017 4.842410 0.000000 15 C 2.820445 2.940399 2.989448 4.348367 0.000000 16 C 2.723269 3.320592 2.600354 3.678180 1.483576 17 C 3.097128 3.864381 3.653782 2.617591 2.321959 18 C 3.417067 3.907189 4.474059 2.792468 2.302553 19 O 3.147048 3.267788 4.055917 3.828661 1.390534 20 H 3.366831 3.950865 2.511941 4.477029 2.213191 21 H 3.899858 4.777967 4.324382 2.632909 3.329865 22 O 3.355992 3.137676 3.107236 5.458522 1.191808 23 O 4.302592 4.766108 5.594691 2.854860 3.426355 16 17 18 19 20 16 C 0.000000 17 C 1.376477 0.000000 18 C 2.312647 1.483332 0.000000 19 O 2.297501 2.307780 1.405017 0.000000 20 H 1.070757 2.192678 3.315425 3.273948 0.000000 21 H 2.182374 1.064908 2.233905 3.300925 2.648899 22 O 2.437725 3.486988 3.431820 2.270097 2.808156 23 O 3.480129 2.442810 1.191399 2.276869 4.453151 21 22 23 21 H 0.000000 22 O 4.464305 0.000000 23 O 2.846284 4.490153 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 -2.419267 0.810223 -0.380843 2 6 0 -1.244541 1.315430 0.413916 3 6 0 -1.272239 -1.396071 0.216709 4 6 0 -2.346014 -0.724818 -0.632295 5 1 0 -3.309516 1.019939 0.202588 6 1 0 -2.517094 1.352998 -1.310739 7 1 0 -3.312266 -1.162916 -0.405189 8 1 0 -2.163517 -0.946951 -1.677702 9 6 0 -0.766911 0.571904 1.468901 10 1 0 -0.180051 1.031794 2.239004 11 6 0 -0.819908 -0.824473 1.380198 12 1 0 -0.300218 -1.423451 2.101808 13 1 0 -1.156073 -2.457330 0.095371 14 1 0 -1.037772 2.374552 0.391768 15 6 0 1.495080 -1.109142 -0.205584 16 6 0 0.361981 -0.696799 -1.069910 17 6 0 0.301848 0.678285 -1.084673 18 6 0 1.410636 1.191548 -0.243588 19 8 0 2.013237 0.062227 0.335703 20 1 0 0.019586 -1.362363 -1.835618 21 1 0 -0.154984 1.280777 -1.834564 22 8 0 1.938936 -2.187413 0.040849 23 8 0 1.786316 2.299739 -0.019515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2379962 0.8968725 0.6721321 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 824.8321758492 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) = -605.608855212 A.U. after 14 cycles Convg = 0.7801D-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 -0.004923710 -0.000304852 -0.000587645 2 6 0.011220018 0.005545557 0.004313321 3 6 -0.001665269 -0.000146590 -0.000592789 4 6 -0.003011895 0.001231534 0.003779697 5 1 0.000705422 -0.000559065 -0.000225422 6 1 -0.000745762 0.000185362 0.000481851 7 1 0.002892793 0.002975526 -0.001589444 8 1 0.000974063 -0.001939533 -0.000917068 9 6 -0.005997857 0.000770799 -0.003057110 10 1 -0.000094671 -0.000358848 0.000263393 11 6 0.006009421 -0.006871429 -0.001291692 12 1 0.000089679 -0.000073181 0.000263974 13 1 -0.001266640 -0.000946985 0.000951987 14 1 -0.003416986 0.001752629 -0.002156860 15 6 -0.000068803 -0.003409070 0.001469147 16 6 -0.005266631 -0.001045007 0.000946229 17 6 0.001036090 0.006220332 -0.000850968 18 6 -0.003306624 0.002724753 -0.000902673 19 8 0.001097571 -0.004389445 -0.000064221 20 1 0.003502972 -0.001449553 -0.001226654 21 1 0.001514405 -0.000452941 0.000924460 22 8 0.000705635 -0.000087484 -0.000202609 23 8 0.000016777 0.000627490 0.000271096 ------------------------------------------------------------------- Cartesian Forces: Max 0.011220018 RMS 0.002830564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004942757 RMS 0.000790945 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 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 --- -0.02608 -0.00091 0.00154 0.00356 0.00516 Eigenvalues --- 0.00539 0.00642 0.00721 0.00940 0.01057 Eigenvalues --- 0.01126 0.01213 0.01363 0.01494 0.01611 Eigenvalues --- 0.01799 0.01942 0.02091 0.02221 0.02321 Eigenvalues --- 0.02420 0.02693 0.02853 0.03097 0.03443 Eigenvalues --- 0.03479 0.03702 0.03826 0.04581 0.05414 Eigenvalues --- 0.05803 0.06415 0.06509 0.07792 0.09218 Eigenvalues --- 0.11251 0.12452 0.13087 0.13426 0.16354 Eigenvalues --- 0.18227 0.19930 0.20876 0.22457 0.23783 Eigenvalues --- 0.24541 0.25560 0.25646 0.26917 0.27310 Eigenvalues --- 0.28015 0.28821 0.29565 0.30007 0.36810 Eigenvalues --- 0.39878 0.40201 0.40471 0.40562 0.40652 Eigenvalues --- 0.41548 0.63646 0.67533 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R7 R24 1 -0.34009 -0.29407 -0.23421 -0.21358 -0.21267 R15 R14 R9 R22 R18 1 -0.20090 -0.19797 -0.18275 -0.13367 -0.12724 RFO step: Lambda0=2.295524403D-05 Lambda=-1.82925681D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.03194543 RMS(Int)= 0.00106613 Iteration 2 RMS(Cart)= 0.00085768 RMS(Int)= 0.00056997 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00056997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84519 0.00382 0.00000 0.04903 0.05007 2.89526 R2 2.94273 -0.00111 0.00000 -0.00631 -0.00528 2.93744 R3 2.05008 0.00046 0.00000 0.00002 0.00002 2.05011 R4 2.04307 0.00040 0.00000 0.00011 0.00011 2.04318 R5 2.60066 -0.00240 0.00000 -0.01933 -0.01878 2.58188 R6 2.03967 -0.00309 0.00000 -0.01916 -0.01855 2.02112 R7 5.61593 -0.00117 0.00000 0.02369 0.02218 5.63811 R8 4.24370 0.00019 0.00000 0.06001 0.06059 4.30430 R9 4.72205 0.00062 0.00000 0.03847 0.03946 4.76151 R10 2.88106 -0.00236 0.00000 -0.00674 -0.00654 2.87452 R11 2.59453 0.00268 0.00000 0.00592 0.00632 2.60085 R12 2.03046 0.00015 0.00000 0.00049 0.00063 2.03108 R13 4.14667 0.00049 0.00000 -0.04775 -0.04793 4.09873 R14 5.50111 -0.00143 0.00000 -0.03676 -0.03781 5.46331 R15 4.58312 -0.00065 0.00000 -0.06527 -0.06468 4.51843 R16 2.05029 -0.00040 0.00000 -0.00103 -0.00103 2.04926 R17 2.04887 -0.00039 0.00000 0.00012 0.00242 2.05129 R18 5.18403 -0.00057 0.00000 -0.05729 -0.05866 5.12537 R19 4.93147 0.00017 0.00000 -0.07761 -0.07775 4.85373 R20 2.02559 -0.00016 0.00000 0.00001 0.00001 2.02560 R21 2.64598 -0.00453 0.00000 -0.01573 -0.01531 2.63068 R22 5.23502 0.00038 0.00000 0.10221 0.10174 5.33676 R23 2.02613 -0.00009 0.00000 0.00013 0.00013 2.02626 R24 4.91396 -0.00022 0.00000 -0.07404 -0.07401 4.83995 R25 4.94653 -0.00072 0.00000 0.09753 0.09698 5.04351 R26 2.80355 -0.00171 0.00000 0.00112 0.00067 2.80422 R27 2.62773 -0.00001 0.00000 0.00139 0.00212 2.62984 R28 2.25219 -0.00022 0.00000 -0.00109 -0.00109 2.25110 R29 2.60116 -0.00232 0.00000 -0.00852 -0.00885 2.59231 R30 2.02344 -0.00305 0.00000 -0.01801 -0.01794 2.00550 R31 2.80309 -0.00281 0.00000 -0.02259 -0.02268 2.78041 R32 2.01238 -0.00013 0.00000 -0.00644 -0.00652 2.00586 R33 2.65510 -0.00494 0.00000 -0.02136 -0.02061 2.63449 R34 2.25142 -0.00025 0.00000 0.00287 0.00287 2.25429 A1 1.95984 -0.00042 0.00000 0.00111 0.00092 1.96076 A2 1.86661 -0.00052 0.00000 -0.00879 -0.00856 1.85805 A3 1.93495 0.00073 0.00000 -0.00063 -0.00077 1.93418 A4 1.89231 0.00063 0.00000 -0.00107 -0.00107 1.89123 A5 1.93934 -0.00037 0.00000 0.00608 0.00619 1.94553 A6 1.86634 -0.00002 0.00000 0.00276 0.00271 1.86905 A7 2.08766 -0.00075 0.00000 -0.02081 -0.02095 2.06671 A8 2.05771 0.00001 0.00000 -0.02155 -0.02074 2.03697 A9 1.50176 -0.00052 0.00000 -0.01080 -0.01125 1.49051 A10 1.66073 -0.00046 0.00000 -0.03159 -0.03192 1.62881 A11 1.43091 -0.00018 0.00000 -0.03872 -0.03881 1.39210 A12 2.07076 0.00044 0.00000 0.03108 0.02987 2.10063 A13 1.39928 0.00091 0.00000 0.00654 0.00673 1.40600 A14 2.13054 0.00069 0.00000 0.02377 0.02244 2.15298 A15 2.15389 0.00011 0.00000 0.02718 0.02671 2.18061 A16 1.48229 0.00024 0.00000 0.03456 0.03405 1.51635 A17 0.80323 -0.00041 0.00000 -0.00426 -0.00428 0.79895 A18 2.11840 -0.00018 0.00000 0.00311 0.00357 2.12198 A19 2.03547 -0.00106 0.00000 -0.01891 -0.01943 2.01603 A20 1.38793 0.00082 0.00000 -0.01638 -0.01701 1.37092 A21 1.46841 0.00003 0.00000 0.00535 0.00468 1.47308 A22 2.06154 0.00128 0.00000 0.01470 0.01483 2.07638 A23 1.68993 0.00007 0.00000 0.02539 0.02528 1.71520 A24 1.47468 -0.00036 0.00000 0.03605 0.03619 1.51087 A25 2.13630 -0.00047 0.00000 0.02420 0.02373 2.16003 A26 2.20790 -0.00074 0.00000 -0.01907 -0.01961 2.18829 A27 1.43092 -0.00004 0.00000 -0.03569 -0.03530 1.39562 A28 0.82817 -0.00078 0.00000 0.00310 0.00300 0.83117 A29 1.95759 -0.00016 0.00000 -0.01218 -0.01304 1.94455 A30 1.89900 0.00090 0.00000 0.00839 0.00846 1.90746 A31 1.94504 -0.00098 0.00000 -0.00698 -0.00580 1.93924 A32 1.63296 0.00009 0.00000 0.02659 0.02610 1.65906 A33 1.91017 -0.00108 0.00000 -0.01998 -0.01920 1.89097 A34 1.90518 0.00132 0.00000 0.02086 0.02015 1.92533 A35 1.84316 -0.00002 0.00000 0.01071 0.01019 1.85334 A36 2.73041 -0.00107 0.00000 -0.03689 -0.03648 2.69392 A37 2.10478 -0.00043 0.00000 -0.00221 -0.00207 2.10271 A38 2.06815 0.00066 0.00000 0.00113 0.00080 2.06895 A39 2.08761 -0.00029 0.00000 0.00056 0.00069 2.08830 A40 2.02034 0.00003 0.00000 0.02414 0.02441 2.04475 A41 1.56530 0.00020 0.00000 -0.01163 -0.01200 1.55329 A42 2.07298 0.00037 0.00000 0.00504 0.00512 2.07810 A43 2.09145 -0.00002 0.00000 -0.00743 -0.00746 2.08400 A44 2.08995 -0.00042 0.00000 -0.00260 -0.00291 2.08705 A45 1.85173 0.00022 0.00000 -0.00134 -0.00243 1.84930 A46 2.28679 0.00061 0.00000 0.00397 0.00445 2.29124 A47 2.14465 -0.00083 0.00000 -0.00273 -0.00227 2.14238 A48 1.07061 -0.00035 0.00000 -0.00259 -0.00231 1.06830 A49 0.91931 0.00049 0.00000 0.00954 0.01007 0.92938 A50 1.22179 0.00033 0.00000 0.00639 0.00740 1.22919 A51 1.48980 -0.00026 0.00000 0.00564 0.00601 1.49581 A52 1.88618 -0.00098 0.00000 -0.04168 -0.04078 1.84540 A53 2.22065 0.00024 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-0.02012 -0.59576 D75 2.82201 -0.00024 0.00000 0.00204 0.00220 2.82421 D76 2.96619 -0.00051 0.00000 -0.01279 -0.01289 2.95330 D77 0.08066 -0.00014 0.00000 0.00934 0.00944 0.09009 D78 1.13669 -0.00037 0.00000 -0.01036 -0.01094 1.12575 D79 -1.74884 0.00000 0.00000 0.01177 0.01139 -1.73746 D80 0.71888 0.00019 0.00000 -0.01681 -0.01761 0.70126 D81 -2.16666 0.00056 0.00000 0.00533 0.00471 -2.16195 D82 1.24291 -0.00109 0.00000 0.00914 0.00881 1.25172 D83 -1.64263 -0.00072 0.00000 0.03128 0.03113 -1.61149 D84 -1.00114 0.00145 0.00000 0.01570 0.01564 -0.98550 D85 -2.50376 0.00065 0.00000 0.01521 0.01442 -2.48934 D86 0.85389 0.00016 0.00000 -0.03939 -0.03863 0.81526 D87 1.18924 0.00108 0.00000 0.03969 0.03974 1.22898 D88 1.75974 0.00042 0.00000 0.01491 0.01518 1.77491 D89 1.21271 0.00079 0.00000 0.02787 0.02833 1.24104 D90 2.57652 0.00022 0.00000 -0.00679 -0.00629 2.57023 D91 -0.10113 0.00089 0.00000 0.02455 0.02475 -0.07639 D92 -0.96364 0.00136 0.00000 0.04283 0.04251 -0.92113 D93 -0.39313 0.00069 0.00000 0.01805 0.01794 -0.37519 D94 -0.94016 0.00106 0.00000 0.03100 0.03110 -0.90906 D95 0.42365 0.00049 0.00000 -0.00365 -0.00352 0.42013 D96 -2.25401 0.00117 0.00000 0.02769 0.02751 -2.22649 D97 -3.07856 0.00025 0.00000 0.00120 0.00132 -3.07724 D98 -2.50806 -0.00042 0.00000 -0.02358 -0.02325 -2.53131 D99 -3.05509 -0.00004 0.00000 -0.01062 -0.01009 -3.06518 D100 -1.69128 -0.00061 0.00000 -0.04528 -0.04472 -1.73599 D101 1.91426 0.00006 0.00000 -0.01394 -0.01368 1.90057 D102 2.78869 0.00053 0.00000 0.06152 0.06119 2.84988 D103 -2.92399 -0.00014 0.00000 0.03673 0.03662 -2.88737 D104 2.81216 0.00023 0.00000 0.04969 0.04978 2.86195 D105 -2.10721 -0.00034 0.00000 0.01503 0.01516 -2.09205 D106 1.49832 0.00034 0.00000 0.04638 0.04619 1.54451 D107 0.38403 0.00067 0.00000 -0.01196 -0.01226 0.37177 D108 2.50852 0.00037 0.00000 -0.02278 -0.02309 2.48543 D109 1.80577 -0.00029 0.00000 -0.08419 -0.08381 1.72196 D110 -0.17036 0.00075 0.00000 -0.06251 -0.06287 -0.23323 D111 -2.40944 0.00059 0.00000 -0.06672 -0.06641 -2.47585 D112 -2.44253 0.00086 0.00000 -0.01112 -0.01110 -2.45362 D113 -0.31804 0.00056 0.00000 -0.02195 -0.02192 -0.33996 D114 -1.02079 -0.00010 0.00000 -0.08336 -0.08265 -1.10344 D115 -2.99692 0.00094 0.00000 -0.06168 -0.06170 -3.05862 D116 1.04719 0.00078 0.00000 -0.06588 -0.06525 0.98194 D117 0.06550 -0.00024 0.00000 0.01550 0.01524 0.08074 D118 2.95126 -0.00055 0.00000 -0.00734 -0.00780 2.94346 D119 -2.85048 0.00007 0.00000 0.01837 0.01832 -2.83217 D120 0.03528 -0.00023 0.00000 -0.00447 -0.00473 0.03055 D121 -0.75987 0.00015 0.00000 0.03979 0.03986 -0.72002 D122 2.12588 -0.00016 0.00000 0.01694 0.01681 2.14270 D123 2.53157 0.00021 0.00000 -0.01138 -0.01177 2.51979 D124 -1.41293 0.00003 0.00000 -0.00435 -0.00412 -1.41705 D125 2.04446 0.00039 0.00000 -0.03155 -0.03195 2.01252 D126 0.14584 -0.00024 0.00000 -0.04775 -0.04745 0.09838 D127 -1.93723 0.00037 0.00000 -0.04331 -0.04281 -1.98004 D128 0.38322 0.00042 0.00000 -0.01280 -0.01313 0.37009 D129 2.72191 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D147 -0.12910 -0.00007 0.00000 -0.01591 -0.01563 -0.14472 D148 3.01739 0.00009 0.00000 0.00117 0.00172 3.01912 D149 1.01246 -0.00048 0.00000 0.01954 0.01945 1.03192 D150 0.70826 -0.00044 0.00000 0.05862 0.05762 0.76588 D151 2.33836 0.00000 0.00000 0.02982 0.02991 2.36828 D152 -1.20682 -0.00038 0.00000 0.06657 0.06710 -1.13972 D153 1.40905 -0.00048 0.00000 0.03037 0.02994 1.43899 D154 1.10484 -0.00044 0.00000 0.06945 0.06811 1.17296 D155 2.73495 -0.00001 0.00000 0.04065 0.04040 2.77535 D156 -0.81024 -0.00038 0.00000 0.07740 0.07759 -0.73264 D157 0.54919 -0.00056 0.00000 0.05143 0.05240 0.60159 D158 0.24498 -0.00052 0.00000 0.09051 0.09057 0.33555 D159 1.87509 -0.00008 0.00000 0.06171 0.06286 1.93795 D160 -1.67010 -0.00046 0.00000 0.09847 0.10005 -1.57004 D161 -1.31145 -0.00031 0.00000 0.00954 0.00899 -1.30245 D162 -1.61565 -0.00026 0.00000 0.04862 0.04716 -1.56849 D163 0.01445 0.00017 0.00000 0.01982 0.01945 0.03391 D164 2.75245 -0.00021 0.00000 0.05657 0.05664 2.80910 D165 2.29608 -0.00030 0.00000 0.01882 0.01862 2.31470 D166 1.99187 -0.00025 0.00000 0.05790 0.05679 2.04866 D167 -2.66121 0.00018 0.00000 0.02911 0.02908 -2.63213 D168 0.07679 -0.00020 0.00000 0.06586 0.06627 0.14306 D169 1.82090 -0.00017 0.00000 -0.04881 -0.04931 1.77160 D170 -1.30304 -0.00011 0.00000 -0.06685 -0.06766 -1.37071 D171 0.76720 0.00040 0.00000 -0.03190 -0.03146 0.73574 D172 -2.35675 0.00046 0.00000 -0.04994 -0.04981 -2.40657 D173 1.37277 0.00014 0.00000 -0.05165 -0.05091 1.32186 D174 -1.75118 0.00020 0.00000 -0.06969 -0.06927 -1.82044 D175 2.19252 -0.00076 0.00000 -0.06516 -0.06526 2.12727 D176 -0.93142 -0.00070 0.00000 -0.08320 -0.08361 -1.01503 D177 -0.09092 -0.00033 0.00000 -0.02945 -0.02906 -0.11998 D178 3.06832 -0.00027 0.00000 -0.04749 -0.04742 3.02090 D179 -2.85152 -0.00009 0.00000 -0.07089 -0.07017 -2.92169 D180 0.30772 -0.00003 0.00000 -0.08893 -0.08853 0.21919 D181 0.13789 0.00017 0.00000 0.02749 0.02700 0.16489 D182 -3.01931 0.00013 0.00000 0.04344 0.04324 -2.97607 Item Value Threshold Converged? Maximum Force 0.004943 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.220376 0.001800 NO RMS Displacement 0.031917 0.001200 NO Predicted change in Energy=-1.095516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697777 -0.282359 -0.476339 2 6 0 -0.283236 0.179437 -0.111418 3 6 0 -2.025274 2.237096 -0.434056 4 6 0 -2.723181 0.885781 -0.460808 5 1 0 -1.642059 -0.674736 -1.486229 6 1 0 -2.013760 -1.094850 0.163207 7 1 0 -3.336453 0.836003 -1.353774 8 1 0 -3.404464 0.796814 0.379570 9 6 0 0.178363 1.347468 -0.649314 10 1 0 1.231101 1.540872 -0.706827 11 6 0 -0.725064 2.385362 -0.860320 12 1 0 -0.359962 3.363057 -1.106350 13 1 0 -2.674627 3.093563 -0.436125 14 1 0 0.402380 -0.577248 0.206779 15 6 0 -0.714681 3.273088 1.824542 16 6 0 -1.643656 2.122852 1.698007 17 6 0 -0.925273 0.976173 1.923546 18 6 0 0.461380 1.348385 2.245196 19 8 0 0.546092 2.724715 2.040041 20 1 0 -2.681613 2.267979 1.864943 21 1 0 -1.309111 0.021585 2.184547 22 8 0 -0.902221 4.446923 1.747242 23 8 0 1.392098 0.698131 2.611239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532106 0.000000 3 C 2.541003 2.715281 0.000000 4 C 1.554428 2.564045 1.521132 0.000000 5 H 1.084869 2.113319 3.119725 2.157666 0.000000 6 H 1.081205 2.166550 3.385072 2.194441 1.742210 7 H 2.169305 3.361051 2.127942 1.084421 2.273949 8 H 2.193166 3.219362 2.153733 1.085494 2.958502 9 C 2.491216 1.366273 2.386166 2.944087 2.846695 10 H 3.457690 2.121611 3.341124 4.015721 3.710988 11 C 2.865371 2.371112 1.376310 2.529985 3.255279 12 H 3.933920 3.336347 2.119678 3.484024 4.253452 13 H 3.514641 3.783690 1.074802 2.208454 4.045860 14 H 2.228064 1.069529 3.771565 3.515005 2.656222 15 C 4.347613 3.674883 2.809306 3.867316 5.235127 16 C 3.242800 2.983559 2.168957 2.712231 4.238615 17 C 2.817821 2.277736 2.891058 2.987606 3.855626 18 C 3.837713 2.733958 3.761867 4.204508 4.737194 19 O 4.517699 3.434385 3.601506 4.508222 5.364592 20 H 3.599133 3.744359 2.391052 2.705793 4.579366 21 H 2.706245 2.519682 3.504063 3.121591 3.751042 22 O 5.286146 4.695658 3.301916 4.568711 6.101974 23 O 4.476810 3.238618 4.829147 5.138891 5.280162 6 7 8 9 10 6 H 0.000000 7 H 2.789075 0.000000 8 H 2.357809 1.735120 0.000000 9 C 3.380903 3.621021 3.768086 0.000000 10 H 4.270024 4.666684 4.818957 1.071900 0.000000 11 C 3.849704 3.076259 3.352611 1.392095 2.136189 12 H 4.921357 3.912381 4.250007 2.135715 2.451828 13 H 4.282376 2.525207 2.544224 3.351693 4.211750 14 H 2.471344 4.290860 4.050922 2.118398 2.451099 15 C 4.850415 4.786938 3.931261 3.259679 3.632420 16 C 3.584158 3.719531 2.568482 3.070976 3.792909 17 C 2.927923 4.071151 2.926162 2.824090 3.447854 18 C 4.053442 5.257249 4.327765 2.908314 3.056789 19 O 4.966328 5.491754 4.699027 3.043791 3.068551 20 H 3.827604 3.583226 2.212052 3.917690 4.738356 21 H 2.414285 4.158498 2.872181 3.464292 4.137748 22 O 5.869918 5.346077 4.631960 4.064206 4.361038 23 O 4.561525 6.172482 5.291228 3.539209 3.427199 11 12 13 14 15 11 C 0.000000 12 H 1.072249 0.000000 13 H 2.117141 2.424769 0.000000 14 H 3.344681 4.222734 4.832820 0.000000 15 C 2.827835 2.953651 2.997371 4.323202 0.000000 16 C 2.730891 3.324214 2.561191 3.701427 1.483931 17 C 3.126629 3.898341 3.620998 2.668908 2.308672 18 C 3.482414 3.995794 4.479918 2.804762 2.294461 19 O 3.184822 3.335894 4.079273 3.779479 1.391654 20 H 3.356922 3.926556 2.444698 4.511745 2.209231 21 H 3.898689 4.785011 4.262581 2.683164 3.324940 22 O 3.328784 3.100291 3.120913 5.414546 1.191233 23 O 4.402368 4.898165 5.618075 2.896128 3.418745 16 17 18 19 20 16 C 0.000000 17 C 1.371792 0.000000 18 C 2.308765 1.471328 0.000000 19 O 2.296567 2.288205 1.394112 0.000000 20 H 1.061265 2.181038 3.296764 3.264559 0.000000 21 H 2.182650 1.061458 2.213304 3.281702 2.651828 22 O 2.439972 3.475302 3.421740 2.269216 2.815651 23 O 3.475576 2.433195 1.192918 2.269149 4.429053 21 22 23 21 H 0.000000 22 O 4.465469 0.000000 23 O 2.817146 4.479267 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 -2.387124 0.882446 -0.344328 2 6 0 -1.188246 1.316704 0.505061 3 6 0 -1.311053 -1.369869 0.130904 4 6 0 -2.332966 -0.626061 -0.715433 5 1 0 -3.270914 1.053909 0.261029 6 1 0 -2.479561 1.503464 -1.224553 7 1 0 -3.306652 -1.072044 -0.545130 8 1 0 -2.118437 -0.761576 -1.770853 9 6 0 -0.778399 0.496964 1.518349 10 1 0 -0.194127 0.884950 2.328943 11 6 0 -0.887423 -0.880028 1.345327 12 1 0 -0.408862 -1.540471 2.041395 13 1 0 -1.229158 -2.423964 -0.062424 14 1 0 -0.977404 2.364702 0.538777 15 6 0 1.467631 -1.123065 -0.201058 16 6 0 0.354064 -0.686439 -1.079338 17 6 0 0.327596 0.685085 -1.073343 18 6 0 1.438301 1.170885 -0.239594 19 8 0 1.995993 0.038994 0.353155 20 1 0 0.018415 -1.327072 -1.856006 21 1 0 -0.138609 1.319167 -1.785583 22 8 0 1.881827 -2.208562 0.061951 23 8 0 1.858558 2.269468 -0.040716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2352004 0.8958303 0.6759506 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 825.3690483478 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) = -605.608471154 A.U. after 14 cycles Convg = 0.3711D-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 0.004798560 0.001110676 0.000348142 2 6 -0.012159396 -0.003465149 -0.001261085 3 6 -0.003169997 0.001552580 0.000840304 4 6 -0.000335679 -0.001258792 0.002319293 5 1 0.000986037 -0.000784807 0.000085713 6 1 -0.000453892 0.000705569 0.000700550 7 1 0.001682640 0.000308500 -0.001295928 8 1 0.001172310 0.000150469 -0.002232676 9 6 0.002930110 0.000175570 -0.000010819 10 1 0.000067048 0.000201304 -0.000295804 11 6 -0.001867966 0.002114822 0.001095598 12 1 -0.000147767 -0.000044496 -0.000425691 13 1 0.001066358 0.000553106 -0.000704897 14 1 0.002459939 -0.001068174 0.001442501 15 6 0.001901805 -0.001190847 -0.000762406 16 6 0.001892453 0.000553031 0.000463764 17 6 0.000815564 -0.000679528 -0.003577848 18 6 0.002179349 -0.001276075 0.001062118 19 8 0.001423177 0.004177924 0.000563942 20 1 -0.003796681 -0.000370214 -0.000226888 21 1 -0.001017256 -0.001794149 0.002284704 22 8 -0.000060345 -0.000131338 0.000758236 23 8 -0.000366372 0.000460016 -0.001170823 ------------------------------------------------------------------- Cartesian Forces: Max 0.012159396 RMS 0.002175352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004867175 RMS 0.000616500 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 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 --- -0.02589 -0.00118 0.00143 0.00393 0.00526 Eigenvalues --- 0.00584 0.00701 0.00720 0.00942 0.01057 Eigenvalues --- 0.01124 0.01205 0.01398 0.01492 0.01668 Eigenvalues --- 0.01809 0.01946 0.02084 0.02213 0.02332 Eigenvalues --- 0.02421 0.02682 0.02845 0.03118 0.03383 Eigenvalues --- 0.03471 0.03688 0.03832 0.04512 0.05386 Eigenvalues --- 0.05740 0.06337 0.06538 0.07790 0.09325 Eigenvalues --- 0.11187 0.12333 0.13085 0.13344 0.16335 Eigenvalues --- 0.18240 0.19900 0.20851 0.22536 0.23583 Eigenvalues --- 0.24609 0.25405 0.25574 0.26843 0.27456 Eigenvalues --- 0.27921 0.28780 0.29509 0.29876 0.36749 Eigenvalues --- 0.39875 0.40200 0.40471 0.40560 0.40651 Eigenvalues --- 0.41282 0.63639 0.67526 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R7 1 -0.33737 -0.29756 -0.23258 -0.21495 -0.21432 R15 R14 R9 R22 R18 1 -0.20484 -0.19961 -0.17925 -0.13072 -0.12839 RFO step: Lambda0=1.565764927D-05 Lambda=-1.88858093D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03740219 RMS(Int)= 0.00166380 Iteration 2 RMS(Cart)= 0.00131658 RMS(Int)= 0.00087307 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00087305 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89526 -0.00487 0.00000 -0.01442 -0.01266 2.88260 R2 2.93744 0.00077 0.00000 0.00020 0.00215 2.93959 R3 2.05011 0.00025 0.00000 0.00004 0.00004 2.05014 R4 2.04318 0.00002 0.00000 0.00040 0.00040 2.04358 R5 2.58188 0.00208 0.00000 0.00467 0.00534 2.58722 R6 2.02112 0.00229 0.00000 0.00397 0.00450 2.02562 R7 5.63811 -0.00054 0.00000 -0.01925 -0.02222 5.61589 R8 4.30430 -0.00059 0.00000 -0.05080 -0.05083 4.25346 R9 4.76151 -0.00005 0.00000 -0.05372 -0.05281 4.70870 R10 2.87452 -0.00012 0.00000 -0.00279 -0.00281 2.87172 R11 2.60085 -0.00072 0.00000 -0.00377 -0.00346 2.59739 R12 2.03108 -0.00073 0.00000 -0.00056 -0.00058 2.03050 R13 4.09873 -0.00011 0.00000 0.05992 0.05972 4.15846 R14 5.46331 0.00069 0.00000 0.05019 0.04848 5.51179 R15 4.51843 0.00027 0.00000 0.06796 0.06864 4.58707 R16 2.04926 0.00010 0.00000 0.00050 0.00050 2.04976 R17 2.05129 -0.00124 0.00000 -0.00825 -0.00475 2.04654 R18 5.12537 -0.00052 0.00000 0.05190 0.04994 5.17531 R19 4.85373 -0.00003 0.00000 0.10502 0.10414 4.95787 R20 2.02560 0.00012 0.00000 0.00016 0.00016 2.02576 R21 2.63068 0.00170 0.00000 0.00164 0.00239 2.63307 R22 5.33676 0.00000 0.00000 -0.05636 -0.05582 5.28094 R23 2.02626 0.00001 0.00000 -0.00006 -0.00006 2.02620 R24 4.83995 0.00051 0.00000 0.05736 0.05784 4.89779 R25 5.04351 0.00009 0.00000 -0.06419 -0.06381 4.97969 R26 2.80422 0.00151 0.00000 -0.00244 -0.00313 2.80109 R27 2.62984 0.00007 0.00000 0.00137 0.00245 2.63230 R28 2.25110 -0.00017 0.00000 0.00036 0.00036 2.25147 R29 2.59231 0.00011 0.00000 0.00040 0.00029 2.59260 R30 2.00550 0.00307 0.00000 0.00234 0.00276 2.00826 R31 2.78041 0.00309 0.00000 0.00835 0.00820 2.78861 R32 2.00586 0.00216 0.00000 0.00478 0.00456 2.01042 R33 2.63449 0.00283 0.00000 -0.00359 -0.00243 2.63206 R34 2.25429 -0.00090 0.00000 -0.00069 -0.00069 2.25360 A1 1.96076 0.00041 0.00000 0.00199 0.00116 1.96192 A2 1.85805 -0.00064 0.00000 0.00056 0.00141 1.85946 A3 1.93418 0.00005 0.00000 0.00015 -0.00020 1.93398 A4 1.89123 0.00040 0.00000 0.00496 0.00494 1.89617 A5 1.94553 -0.00042 0.00000 -0.00603 -0.00548 1.94005 A6 1.86905 0.00019 0.00000 -0.00131 -0.00147 1.86758 A7 2.06671 0.00034 0.00000 0.01100 0.01073 2.07744 A8 2.03697 0.00011 0.00000 0.00154 0.00245 2.03942 A9 1.49051 0.00055 0.00000 -0.00922 -0.01034 1.48017 A10 1.62881 0.00061 0.00000 0.01532 0.01419 1.64300 A11 1.39210 0.00031 0.00000 0.02969 0.02923 1.42132 A12 2.10063 -0.00038 0.00000 -0.01053 -0.01086 2.08977 A13 1.40600 -0.00027 0.00000 0.01562 0.01606 1.42207 A14 2.15298 0.00016 0.00000 0.00146 0.00038 2.15336 A15 2.18061 -0.00030 0.00000 -0.00692 -0.00719 2.17342 A16 1.51635 -0.00053 0.00000 -0.03190 -0.03170 1.48465 A17 0.79895 0.00053 0.00000 0.00474 0.00500 0.80395 A18 2.12198 -0.00064 0.00000 -0.00772 -0.00704 2.11494 A19 2.01603 0.00118 0.00000 0.00801 0.00795 2.02398 A20 1.37092 -0.00055 0.00000 0.02583 0.02492 1.39584 A21 1.47308 0.00003 0.00000 -0.01796 -0.01859 1.45450 A22 2.07638 -0.00060 0.00000 0.00043 0.00008 2.07646 A23 1.71520 -0.00025 0.00000 -0.00514 -0.00534 1.70986 A24 1.51087 0.00001 0.00000 -0.02933 -0.02874 1.48213 A25 2.16003 0.00042 0.00000 -0.00419 -0.00528 2.15475 A26 2.18829 0.00049 0.00000 0.00155 0.00099 2.18928 A27 1.39562 0.00015 0.00000 0.02553 0.02620 1.42182 A28 0.83117 0.00049 0.00000 -0.00859 -0.00846 0.82271 A29 1.94455 0.00047 0.00000 0.01173 0.01034 1.95489 A30 1.90746 -0.00005 0.00000 0.00062 0.00146 1.90892 A31 1.93924 0.00001 0.00000 -0.00489 -0.00342 1.93583 A32 1.65906 -0.00037 0.00000 -0.03798 -0.03920 1.61986 A33 1.89097 -0.00022 0.00000 -0.00919 -0.00711 1.88386 A34 1.92533 -0.00026 0.00000 -0.00060 -0.00160 1.92373 A35 1.85334 0.00003 0.00000 0.00167 -0.00034 1.85300 A36 2.69392 0.00036 0.00000 0.03061 0.03063 2.72455 A37 2.10271 0.00050 0.00000 -0.00313 -0.00303 2.09968 A38 2.06895 -0.00058 0.00000 0.00230 0.00205 2.07099 A39 2.08830 0.00009 0.00000 -0.00051 -0.00042 2.08788 A40 2.04475 0.00008 0.00000 -0.01592 -0.01544 2.02931 A41 1.55329 -0.00016 0.00000 0.00968 0.00921 1.56250 A42 2.07810 0.00003 0.00000 -0.00029 -0.00051 2.07759 A43 2.08400 -0.00009 0.00000 0.00384 0.00397 2.08796 A44 2.08705 0.00012 0.00000 -0.00021 -0.00026 2.08679 A45 1.84930 0.00145 0.00000 0.00368 0.00222 1.85152 A46 2.29124 -0.00067 0.00000 -0.00022 0.00050 2.29174 A47 2.14238 -0.00078 0.00000 -0.00325 -0.00256 2.13982 A48 1.06830 0.00038 0.00000 0.00048 0.00102 1.06933 A49 0.92938 -0.00047 0.00000 -0.00358 -0.00282 0.92657 A50 1.22919 -0.00072 0.00000 0.00080 0.00200 1.23119 A51 1.49581 0.00013 0.00000 -0.00520 -0.00466 1.49115 A52 1.84540 0.00045 0.00000 0.03074 0.03203 1.87743 A53 2.25290 -0.00046 0.00000 -0.04026 -0.04080 2.21211 A54 0.92978 -0.00034 0.00000 -0.02274 -0.02188 0.90791 A55 1.72454 0.00014 0.00000 -0.03088 -0.03027 1.69427 A56 0.86244 0.00019 0.00000 -0.00844 -0.00821 0.85423 A57 2.30579 0.00006 0.00000 -0.03176 -0.03154 2.27426 A58 1.52883 -0.00022 0.00000 0.02839 0.02747 1.55630 A59 1.36770 0.00007 0.00000 -0.01969 -0.01936 1.34834 A60 1.03793 -0.00002 0.00000 -0.02626 -0.02568 1.01225 A61 2.63235 -0.00002 0.00000 -0.06798 -0.06857 2.56378 A62 1.58265 -0.00030 0.00000 0.06407 0.06281 1.64546 A63 1.02495 0.00027 0.00000 -0.03720 -0.03581 0.98913 A64 1.60007 0.00007 0.00000 -0.04740 -0.04716 1.55291 A65 2.29777 0.00014 0.00000 -0.00367 -0.00566 2.29211 A66 1.25092 -0.00022 0.00000 0.02935 0.03004 1.28096 A67 1.88186 0.00009 0.00000 0.00006 0.00165 1.88351 A68 2.08617 0.00004 0.00000 0.00797 0.00695 2.09312 A69 2.21508 -0.00012 0.00000 0.00281 0.00183 2.21691 A70 1.08292 0.00020 0.00000 -0.00300 -0.00277 1.08015 A71 1.58895 0.00047 0.00000 0.01896 0.01998 1.60893 A72 0.86112 0.00012 0.00000 -0.00043 -0.00040 0.86072 A73 1.48928 0.00070 0.00000 0.00406 0.00443 1.49371 A74 2.01145 -0.00024 0.00000 -0.03747 -0.03744 1.97400 A75 2.04335 0.00016 0.00000 0.04464 0.04473 2.08809 A76 0.78992 0.00069 0.00000 0.00868 0.00884 0.79876 A77 1.51574 -0.00025 0.00000 0.03065 0.03008 1.54582 A78 1.36699 -0.00011 0.00000 -0.01345 -0.01246 1.35453 A79 2.07552 0.00024 0.00000 0.00436 0.00389 2.07941 A80 2.26696 0.00043 0.00000 0.02526 0.02343 2.29039 A81 1.38884 0.00027 0.00000 0.03067 0.03184 1.42067 A82 1.38433 -0.00040 0.00000 -0.02562 -0.02515 1.35918 A83 1.89444 -0.00054 0.00000 -0.00254 -0.00291 1.89153 A84 2.21779 0.00018 0.00000 -0.00397 -0.00405 2.21374 A85 2.11129 0.00034 0.00000 -0.00279 -0.00272 2.10856 A86 1.84923 0.00043 0.00000 0.00261 0.00205 1.85128 A87 2.29760 -0.00005 0.00000 -0.00316 -0.00291 2.29469 A88 2.13636 -0.00038 0.00000 0.00056 0.00081 2.13717 A89 1.93559 -0.00138 0.00000 -0.00220 -0.00141 1.93418 D1 -0.74763 0.00005 0.00000 0.05443 0.05485 -0.69278 D2 2.80811 -0.00002 0.00000 0.05206 0.05170 2.85981 D3 0.59042 -0.00001 0.00000 0.06487 0.06517 0.65559 D4 1.02442 0.00004 0.00000 0.05680 0.05678 1.08120 D5 1.39071 0.00045 0.00000 0.07318 0.07295 1.46366 D6 1.31986 0.00037 0.00000 0.06193 0.06241 1.38227 D7 -1.40758 0.00030 0.00000 0.05955 0.05925 -1.34833 D8 2.65791 0.00030 0.00000 0.07236 0.07273 2.73064 D9 3.09191 0.00036 0.00000 0.06430 0.06434 -3.12694 D10 -2.82499 0.00076 0.00000 0.08067 0.08051 -2.74448 D11 -2.93676 0.00025 0.00000 0.06077 0.06136 -2.87540 D12 0.61898 0.00018 0.00000 0.05840 0.05821 0.67718 D13 -1.59871 0.00019 0.00000 0.07121 0.07168 -1.52703 D14 -1.16472 0.00024 0.00000 0.06314 0.06329 -1.10143 D15 -0.79843 0.00065 0.00000 0.07952 0.07946 -0.71897 D16 0.24974 -0.00013 0.00000 -0.07352 -0.07383 0.17592 D17 2.33888 -0.00014 0.00000 -0.07721 -0.07521 2.26367 D18 -1.90478 -0.00014 0.00000 -0.07766 -0.07674 -1.98152 D19 -0.65962 0.00000 0.00000 -0.06138 -0.06067 -0.72029 D20 -1.79809 0.00017 0.00000 -0.07852 -0.07940 -1.87749 D21 0.29104 0.00015 0.00000 -0.08220 -0.08078 0.21026 D22 2.33057 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0.00000 -0.02345 -0.02310 2.19301 D59 -1.40233 0.00011 0.00000 -0.02007 -0.02092 -1.42325 D60 -1.11662 -0.00025 0.00000 -0.00411 -0.00407 -1.12069 D61 3.10272 0.00037 0.00000 0.04989 0.05024 -3.13022 D62 0.37994 0.00034 0.00000 0.05199 0.05195 0.43190 D63 -1.71893 0.00026 0.00000 0.05000 0.04845 -1.67048 D64 2.54236 0.00049 0.00000 0.05359 0.05375 2.59611 D65 3.12723 0.00009 0.00000 0.05429 0.05488 -3.10108 D66 1.02836 0.00001 0.00000 0.05230 0.05137 1.07973 D67 -0.99354 0.00024 0.00000 0.05589 0.05668 -0.93686 D68 -0.99331 0.00048 0.00000 0.06797 0.06809 -0.92522 D69 -3.09218 0.00040 0.00000 0.06597 0.06459 -3.02760 D70 1.16911 0.00064 0.00000 0.06956 0.06989 1.23900 D71 -1.82836 0.00002 0.00000 0.07211 0.07308 -1.75528 D72 2.35595 -0.00006 0.00000 0.07011 0.06957 2.42552 D73 0.33406 0.00017 0.00000 0.07370 0.07488 0.40893 D74 -0.59576 0.00045 0.00000 0.00434 0.00458 -0.59118 D75 2.82421 0.00020 0.00000 -0.00898 -0.00848 2.81574 D76 2.95330 0.00032 0.00000 0.00041 -0.00007 2.95323 D77 0.09009 0.00007 0.00000 -0.01291 -0.01313 0.07697 D78 1.12575 -0.00005 0.00000 0.00123 0.00057 1.12632 D79 -1.73746 -0.00030 0.00000 -0.01209 -0.01249 -1.74995 D80 0.70126 -0.00005 0.00000 0.01785 0.01736 0.71862 D81 -2.16195 -0.00030 0.00000 0.00454 0.00430 -2.15765 D82 1.25172 0.00029 0.00000 -0.03207 -0.03253 1.21919 D83 -1.61149 0.00004 0.00000 -0.04539 -0.04559 -1.65708 D84 -0.98550 -0.00064 0.00000 0.00086 0.00086 -0.98464 D85 -2.48934 0.00043 0.00000 -0.01126 -0.01212 -2.50146 D86 0.81526 -0.00019 0.00000 0.05227 0.05348 0.86874 D87 1.22898 -0.00127 0.00000 -0.03023 -0.02991 1.19907 D88 1.77491 -0.00074 0.00000 -0.01799 -0.01765 1.75726 D89 1.24104 -0.00108 0.00000 -0.02716 -0.02656 1.21448 D90 2.57023 -0.00038 0.00000 0.01686 0.01774 2.58797 D91 -0.07639 -0.00098 0.00000 0.00958 0.01046 -0.06593 D92 -0.92113 -0.00072 0.00000 -0.02518 -0.02520 -0.94632 D93 -0.37519 -0.00018 0.00000 -0.01294 -0.01294 -0.38813 D94 -0.90906 -0.00053 0.00000 -0.02211 -0.02185 -0.93091 D95 0.42013 0.00017 0.00000 0.02191 0.02245 0.44257 D96 -2.22649 -0.00042 0.00000 0.01463 0.01517 -2.21133 D97 -3.07724 -0.00015 0.00000 -0.00253 -0.00272 -3.07996 D98 -2.53131 0.00038 0.00000 0.00971 0.00954 -2.52177 D99 -3.06518 0.00004 0.00000 0.00054 0.00063 -3.06455 D100 -1.73599 0.00074 0.00000 0.04456 0.04493 -1.69106 D101 1.90057 0.00014 0.00000 0.03728 0.03765 1.93822 D102 2.84988 -0.00085 0.00000 -0.07667 -0.07674 2.77314 D103 -2.88737 -0.00031 0.00000 -0.06443 -0.06448 -2.95185 D104 2.86195 -0.00066 0.00000 -0.07360 -0.07339 2.78855 D105 -2.09205 0.00004 0.00000 -0.02958 -0.02909 -2.12114 D106 1.54451 -0.00055 0.00000 -0.03686 -0.03637 1.50814 D107 0.37177 -0.00055 0.00000 0.03097 0.03046 0.40223 D108 2.48543 0.00011 0.00000 0.03794 0.03712 2.52255 D109 1.72196 -0.00037 0.00000 0.10882 0.10849 1.83045 D110 -0.23323 -0.00031 0.00000 0.09171 0.09100 -0.14223 D111 -2.47585 -0.00024 0.00000 0.09291 0.09326 -2.38259 D112 -2.45362 0.00003 0.00000 0.08769 0.08855 -2.36507 D113 -0.33996 0.00069 0.00000 0.09466 0.09522 -0.24475 D114 -1.10344 0.00021 0.00000 0.16554 0.16658 -0.93685 D115 -3.05862 0.00028 0.00000 0.14843 0.14909 -2.90953 D116 0.98194 0.00035 0.00000 0.14963 0.15136 1.13329 D117 0.08074 0.00000 0.00000 -0.02825 -0.02842 0.05232 D118 2.94346 0.00022 0.00000 -0.01425 -0.01469 2.92877 D119 -2.83217 -0.00009 0.00000 -0.02132 -0.02126 -2.85343 D120 0.03055 0.00013 0.00000 -0.00732 -0.00753 0.02302 D121 -0.72002 -0.00006 0.00000 -0.03417 -0.03383 -0.75385 D122 2.14270 0.00016 0.00000 -0.02018 -0.02010 2.12260 D123 2.51979 -0.00013 0.00000 0.01142 0.01106 2.53086 D124 -1.41705 -0.00009 0.00000 0.00403 0.00429 -1.41276 D125 2.01252 -0.00019 0.00000 0.05117 0.05109 2.06361 D126 0.09838 0.00030 0.00000 0.05934 0.05985 0.15823 D127 -1.98004 -0.00005 0.00000 0.06919 0.06915 -1.91088 D128 0.37009 -0.00017 0.00000 0.01119 0.01094 0.38103 D129 2.71643 -0.00013 0.00000 0.00380 0.00417 2.72060 D130 -0.13719 -0.00023 0.00000 0.05094 0.05097 -0.08622 D131 -2.05132 0.00026 0.00000 0.05911 0.05972 -1.99160 D132 2.15345 -0.00009 0.00000 0.06896 0.06903 2.22248 D133 -0.79148 0.00006 0.00000 0.01636 0.01538 -0.77610 D134 -1.88127 -0.00038 0.00000 0.02233 0.02231 -1.85896 D135 -1.73950 0.00032 0.00000 -0.01629 -0.01602 -1.75552 D136 -2.15134 0.00075 0.00000 -0.04620 -0.04079 -2.19213 D137 -2.29260 -0.00010 0.00000 0.03475 0.03495 -2.25765 D138 0.06461 0.00012 0.00000 0.00773 0.00775 0.07236 D139 2.77199 0.00012 0.00000 0.03013 0.02979 2.80178 D140 2.32521 0.00013 0.00000 0.02617 0.02466 2.34987 D141 1.23543 -0.00031 0.00000 0.03214 0.03159 1.26702 D142 1.37719 0.00039 0.00000 -0.00648 -0.00674 1.37045 D143 0.96535 0.00083 0.00000 -0.03639 -0.03151 0.93385 D144 0.82410 -0.00003 0.00000 0.04456 0.04423 0.86833 D145 -3.10188 0.00019 0.00000 0.01754 0.01703 -3.08485 D146 -0.39450 0.00019 0.00000 0.03994 0.03907 -0.35543 D147 -0.14472 0.00020 0.00000 0.00198 0.00247 -0.14225 D148 3.01912 0.00013 0.00000 -0.00682 -0.00585 3.01326 D149 1.03192 -0.00008 0.00000 -0.03390 -0.03461 0.99730 D150 0.76588 -0.00028 0.00000 -0.08536 -0.08693 0.67895 D151 2.36828 -0.00022 0.00000 -0.03689 -0.03686 2.33141 D152 -1.13972 -0.00026 0.00000 -0.06483 -0.06475 -1.20447 D153 1.43899 -0.00029 0.00000 -0.04577 -0.04684 1.39215 D154 1.17296 -0.00049 0.00000 -0.09723 -0.09916 1.07380 D155 2.77535 -0.00043 0.00000 -0.04876 -0.04909 2.72626 D156 -0.73264 -0.00047 0.00000 -0.07670 -0.07698 -0.80962 D157 0.60159 0.00021 0.00000 -0.08392 -0.08325 0.51834 D158 0.33555 0.00002 0.00000 -0.13538 -0.13557 0.19998 D159 1.93795 0.00007 0.00000 -0.08691 -0.08550 1.85245 D160 -1.57004 0.00003 0.00000 -0.11485 -0.11339 -1.68343 D161 -1.30245 -0.00008 0.00000 -0.01112 -0.01229 -1.31475 D162 -1.56849 -0.00027 0.00000 -0.06258 -0.06461 -1.63310 D163 0.03391 -0.00021 0.00000 -0.01411 -0.01454 0.01936 D164 2.80910 -0.00025 0.00000 -0.04205 -0.04243 2.76667 D165 2.31470 -0.00014 0.00000 -0.03723 -0.03799 2.27671 D166 2.04866 -0.00033 0.00000 -0.08869 -0.09031 1.95835 D167 -2.63213 -0.00027 0.00000 -0.04022 -0.04024 -2.67237 D168 0.14306 -0.00031 0.00000 -0.06816 -0.06813 0.07493 D169 1.77160 0.00036 0.00000 0.03621 0.03582 1.80742 D170 -1.37071 0.00028 0.00000 0.04753 0.04676 -1.32394 D171 0.73574 -0.00019 0.00000 0.01975 0.02030 0.75604 D172 -2.40657 -0.00027 0.00000 0.03107 0.03124 -2.37532 D173 1.32186 0.00013 0.00000 0.04404 0.04471 1.36657 D174 -1.82044 0.00005 0.00000 0.05535 0.05565 -1.76479 D175 2.12727 0.00082 0.00000 0.05031 0.04981 2.17708 D176 -1.01503 0.00074 0.00000 0.06162 0.06075 -0.95428 D177 -0.11998 0.00031 0.00000 0.01507 0.01585 -0.10413 D178 3.02090 0.00023 0.00000 0.02638 0.02679 3.04770 D179 -2.92169 0.00037 0.00000 0.04128 0.04207 -2.87962 D180 0.21919 0.00029 0.00000 0.05260 0.05301 0.27220 D181 0.16489 -0.00038 0.00000 -0.01048 -0.01117 0.15373 D182 -2.97607 -0.00031 0.00000 -0.02049 -0.02088 -2.99695 Item Value Threshold Converged? Maximum Force 0.004867 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.182934 0.001800 NO RMS Displacement 0.037643 0.001200 NO Predicted change in Energy=-1.497371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.727908 -0.280858 -0.451813 2 6 0 -0.309877 0.160098 -0.103083 3 6 0 -2.010262 2.253090 -0.441796 4 6 0 -2.723806 0.912903 -0.505672 5 1 0 -1.676991 -0.734685 -1.435902 6 1 0 -2.071533 -1.045290 0.231583 7 1 0 -3.280904 0.875044 -1.435591 8 1 0 -3.456888 0.840914 0.288213 9 6 0 0.176281 1.321022 -0.641914 10 1 0 1.233365 1.489721 -0.699031 11 6 0 -0.702668 2.382943 -0.844949 12 1 0 -0.313610 3.354655 -1.077460 13 1 0 -2.641721 3.122432 -0.435429 14 1 0 0.370850 -0.604859 0.213850 15 6 0 -0.762776 3.269229 1.850435 16 6 0 -1.647173 2.086631 1.722211 17 6 0 -0.882777 0.964578 1.919504 18 6 0 0.501346 1.388939 2.205370 19 8 0 0.525537 2.770222 2.028073 20 1 0 -2.692373 2.185888 1.886797 21 1 0 -1.227717 0.000398 2.207936 22 8 0 -0.999025 4.436231 1.808177 23 8 0 1.469631 0.766842 2.517790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525407 0.000000 3 C 2.549650 2.717840 0.000000 4 C 1.555564 2.560439 1.519647 0.000000 5 H 1.084889 2.108564 3.166405 2.162336 0.000000 6 H 1.081418 2.160646 3.366973 2.191695 1.741449 7 H 2.171572 3.333726 2.121597 1.084685 2.272392 8 H 2.189837 3.243502 2.149391 1.082980 2.936516 9 C 2.495614 1.369099 2.385323 2.931830 2.879404 10 H 3.459076 2.122416 3.342158 4.003662 3.736460 11 C 2.881234 2.376066 1.374480 2.522128 3.319359 12 H 3.950775 3.339853 2.120410 3.478238 4.325505 13 H 3.523876 3.784623 1.074493 2.212168 4.099878 14 H 2.225504 1.071912 3.777226 3.521109 2.632905 15 C 4.339924 3.699736 2.800550 3.866413 5.259956 16 C 3.215260 2.971799 2.200561 2.738656 4.234902 17 C 2.808647 2.250836 2.916714 3.045248 3.844089 18 C 3.849470 2.738082 3.749990 4.240043 4.744871 19 O 4.531769 3.471670 3.577423 4.519704 5.397650 20 H 3.533288 3.706715 2.427372 2.710237 4.538841 21 H 2.720948 2.491735 3.564839 3.230265 3.744296 22 O 5.281074 4.734253 3.294098 4.554405 6.141829 23 O 4.487814 3.225487 4.803930 5.171806 5.271385 6 7 8 9 10 6 H 0.000000 7 H 2.815978 0.000000 8 H 2.340979 1.733100 0.000000 9 C 3.378623 3.575045 3.780947 0.000000 10 H 4.267865 4.615081 4.836743 1.071984 0.000000 11 C 3.845191 3.044655 3.353750 1.393359 2.137138 12 H 4.915628 3.883499 4.250195 2.136669 2.452410 13 H 4.259099 2.541580 2.528533 3.350947 4.213255 14 H 2.481840 4.271543 4.092355 2.116414 2.442242 15 C 4.790470 4.782370 3.949113 3.299870 3.694727 16 C 3.494421 3.756159 2.623591 3.082244 3.810016 17 C 2.881282 4.125008 3.049992 2.794551 3.407427 18 C 4.054752 5.275046 4.432093 2.866585 2.996925 19 O 4.952805 5.484311 4.754898 3.057939 3.094802 20 H 3.683162 3.619799 2.224614 3.920656 4.752112 21 H 2.389866 4.272689 3.059576 3.440480 4.089678 22 O 5.803705 5.330202 4.612774 4.133862 4.466719 23 O 4.588073 6.181304 5.408059 3.458844 3.305498 11 12 13 14 15 11 C 0.000000 12 H 1.072217 0.000000 13 H 2.115296 2.426156 0.000000 14 H 3.346708 4.220629 4.836304 0.000000 15 C 2.837994 2.963379 2.962627 4.355695 0.000000 16 C 2.751400 3.350289 2.591798 3.686691 1.482275 17 C 3.112298 3.875333 3.646357 2.635141 2.308807 18 C 3.426681 3.912182 4.456197 2.821066 2.293355 19 O 3.148448 3.269566 4.027954 3.834906 1.392952 20 H 3.385290 3.976348 2.504478 4.468820 2.213209 21 H 3.907979 4.783351 4.328265 2.626429 3.321029 22 O 3.367921 3.156977 3.075432 5.461778 1.191424 23 O 4.317254 4.775201 5.583325 2.897762 3.419203 16 17 18 19 20 16 C 0.000000 17 C 1.371943 0.000000 18 C 2.310055 1.475669 0.000000 19 O 2.298156 2.292485 1.392826 0.000000 20 H 1.062724 2.183415 3.307032 3.273584 0.000000 21 H 2.182714 1.063870 2.217591 3.283013 2.650418 22 O 2.438874 3.475382 3.419776 2.268971 2.817383 23 O 3.476962 2.435338 1.192554 2.268186 4.442310 21 22 23 21 H 0.000000 22 O 4.459677 0.000000 23 O 2.821194 4.479088 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 -2.396407 0.829148 -0.412436 2 6 0 -1.219442 1.333692 0.416451 3 6 0 -1.283658 -1.376215 0.219134 4 6 0 -2.347047 -0.709266 -0.637435 5 1 0 -3.294002 1.069094 0.147684 6 1 0 -2.459293 1.359326 -1.352873 7 1 0 -3.306611 -1.142126 -0.375877 8 1 0 -2.186027 -0.942127 -1.682755 9 6 0 -0.787023 0.587104 1.479490 10 1 0 -0.213879 1.042350 2.262693 11 6 0 -0.849921 -0.801965 1.390162 12 1 0 -0.341581 -1.402490 2.118592 13 1 0 -1.168207 -2.436059 0.085206 14 1 0 -1.028885 2.388309 0.394885 15 6 0 1.472786 -1.125976 -0.208043 16 6 0 0.355439 -0.693533 -1.080779 17 6 0 0.327143 0.678118 -1.081734 18 6 0 1.434216 1.166869 -0.237274 19 8 0 2.000254 0.037000 0.348356 20 1 0 -0.003414 -1.341459 -1.842880 21 1 0 -0.115576 1.306461 -1.817264 22 8 0 1.898607 -2.209393 0.045679 23 8 0 1.836259 2.268751 -0.021862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367533 0.8961752 0.6743846 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 825.1851623479 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) = -605.609655636 A.U. after 13 cycles Convg = 0.7448D-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 0.003147018 0.000449246 -0.000004104 2 6 -0.006232955 -0.001271586 -0.000373051 3 6 -0.000914150 0.000813822 0.000609893 4 6 -0.001169991 -0.000039063 0.001730534 5 1 0.000540751 -0.000532603 0.000056197 6 1 -0.000064967 0.000377534 0.000363157 7 1 0.001675398 0.000032891 -0.001074969 8 1 0.000125748 0.000052694 -0.000826503 9 6 0.001218807 -0.000392379 -0.000275657 10 1 0.000050968 0.000132894 -0.000170883 11 6 -0.001506087 0.001097214 0.000376368 12 1 -0.000076219 0.000018086 -0.000199610 13 1 0.000500365 0.000223215 -0.000142948 14 1 0.001014619 -0.000533934 0.000583826 15 6 0.000702335 -0.000233030 -0.000149638 16 6 0.002223425 0.000119745 -0.000143816 17 6 -0.000701185 -0.000850224 -0.001541741 18 6 0.001663448 -0.001242402 0.000415510 19 8 0.000487071 0.002576159 0.000005566 20 1 -0.002168311 -0.000347451 -0.000298338 21 1 -0.000139752 -0.000657186 0.001009110 22 8 0.000000985 0.000012180 0.000297070 23 8 -0.000377320 0.000194177 -0.000245971 ------------------------------------------------------------------- Cartesian Forces: Max 0.006232955 RMS 0.001186137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003042745 RMS 0.000339887 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 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 --- -0.02601 0.00072 0.00112 0.00391 0.00516 Eigenvalues --- 0.00589 0.00651 0.00717 0.00944 0.01058 Eigenvalues --- 0.01126 0.01214 0.01426 0.01498 0.01708 Eigenvalues --- 0.01812 0.01955 0.02097 0.02234 0.02344 Eigenvalues --- 0.02439 0.02701 0.02859 0.03100 0.03448 Eigenvalues --- 0.03480 0.03704 0.03837 0.04569 0.05406 Eigenvalues --- 0.05794 0.06433 0.06569 0.07796 0.09478 Eigenvalues --- 0.11297 0.12442 0.13145 0.13468 0.16426 Eigenvalues --- 0.18246 0.19980 0.20891 0.22641 0.23824 Eigenvalues --- 0.24820 0.25634 0.25708 0.26916 0.27698 Eigenvalues --- 0.28134 0.28847 0.29651 0.30040 0.36977 Eigenvalues --- 0.39878 0.40202 0.40472 0.40565 0.40654 Eigenvalues --- 0.41618 0.63642 0.67534 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R7 1 -0.33764 -0.29693 -0.23054 -0.21738 -0.21292 R15 R14 R9 R22 R18 1 -0.20327 -0.20047 -0.18279 -0.13057 -0.12918 RFO step: Lambda0=3.595707079D-06 Lambda=-7.61373219D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02210734 RMS(Int)= 0.00084331 Iteration 2 RMS(Cart)= 0.00066855 RMS(Int)= 0.00039658 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00039658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88260 -0.00304 0.00000 -0.01750 -0.01726 2.86534 R2 2.93959 0.00071 0.00000 0.00746 0.00806 2.94765 R3 2.05014 0.00020 0.00000 0.00044 0.00044 2.05059 R4 2.04358 -0.00002 0.00000 0.00004 0.00004 2.04362 R5 2.58722 0.00081 0.00000 0.00539 0.00548 2.59271 R6 2.02562 0.00100 0.00000 0.00306 0.00316 2.02878 R7 5.61589 -0.00031 0.00000 -0.01115 -0.01155 5.60433 R8 4.25346 -0.00024 0.00000 -0.00418 -0.00418 4.24929 R9 4.70870 -0.00004 0.00000 -0.00656 -0.00644 4.70226 R10 2.87172 -0.00019 0.00000 0.00215 0.00183 2.87354 R11 2.59739 -0.00077 0.00000 -0.00386 -0.00391 2.59349 R12 2.03050 -0.00034 0.00000 -0.00103 -0.00109 2.02940 R13 4.15846 -0.00011 0.00000 0.02008 0.02043 4.17889 R14 5.51179 0.00032 0.00000 0.02934 0.02932 5.54111 R15 4.58707 0.00015 0.00000 0.00583 0.00596 4.59303 R16 2.04976 0.00006 0.00000 0.00020 0.00020 2.04996 R17 2.04654 -0.00029 0.00000 0.00304 0.00411 2.05065 R18 5.17531 -0.00037 0.00000 0.04337 0.04259 5.21790 R19 4.95787 0.00002 0.00000 0.13255 0.13189 5.08976 R20 2.02576 0.00008 0.00000 0.00033 0.00033 2.02608 R21 2.63307 0.00100 0.00000 0.00634 0.00653 2.63960 R22 5.28094 0.00004 0.00000 0.00404 0.00457 5.28551 R23 2.02620 0.00003 0.00000 0.00011 0.00011 2.02631 R24 4.89779 0.00016 0.00000 0.01847 0.01855 4.91634 R25 4.97969 0.00003 0.00000 -0.01222 -0.01221 4.96748 R26 2.80109 0.00089 0.00000 0.00065 0.00054 2.80164 R27 2.63230 -0.00001 0.00000 -0.00328 -0.00310 2.62920 R28 2.25147 0.00000 0.00000 0.00138 0.00138 2.25285 R29 2.59260 0.00006 0.00000 -0.00110 -0.00126 2.59134 R30 2.00826 0.00172 0.00000 0.01244 0.01227 2.02053 R31 2.78861 0.00174 0.00000 0.01203 0.01201 2.80063 R32 2.01042 0.00075 0.00000 0.00092 0.00075 2.01118 R33 2.63206 0.00193 0.00000 0.01143 0.01159 2.64365 R34 2.25360 -0.00047 0.00000 -0.00213 -0.00213 2.25147 A1 1.96192 0.00022 0.00000 -0.00079 -0.00164 1.96028 A2 1.85946 -0.00037 0.00000 0.00473 0.00541 1.86487 A3 1.93398 -0.00004 0.00000 -0.00113 -0.00133 1.93265 A4 1.89617 0.00027 0.00000 0.00628 0.00628 1.90245 A5 1.94005 -0.00017 0.00000 -0.00558 -0.00506 1.93499 A6 1.86758 0.00009 0.00000 -0.00295 -0.00310 1.86447 A7 2.07744 0.00015 0.00000 0.01074 0.01059 2.08803 A8 2.03942 -0.00006 0.00000 0.00171 0.00205 2.04147 A9 1.48017 0.00036 0.00000 -0.00739 -0.00798 1.47219 A10 1.64300 0.00033 0.00000 -0.00587 -0.00638 1.63662 A11 1.42132 0.00021 0.00000 0.00004 -0.00029 1.42103 A12 2.08977 -0.00010 0.00000 -0.00836 -0.00848 2.08128 A13 1.42207 -0.00014 0.00000 0.00597 0.00621 1.42828 A14 2.15336 0.00006 0.00000 0.00305 0.00305 2.15641 A15 2.17342 -0.00013 0.00000 -0.00426 -0.00426 2.16916 A16 1.48465 -0.00025 0.00000 -0.01180 -0.01175 1.47290 A17 0.80395 0.00024 0.00000 0.00438 0.00434 0.80829 A18 2.11494 -0.00036 0.00000 -0.01154 -0.01146 2.10348 A19 2.02398 0.00063 0.00000 0.00840 0.00851 2.03249 A20 1.39584 -0.00032 0.00000 0.01359 0.01321 1.40906 A21 1.45450 -0.00002 0.00000 0.00522 0.00489 1.45939 A22 2.07646 -0.00032 0.00000 -0.00016 -0.00027 2.07618 A23 1.70986 -0.00005 0.00000 -0.00282 -0.00262 1.70724 A24 1.48213 0.00010 0.00000 -0.00626 -0.00599 1.47614 A25 2.15475 0.00033 0.00000 0.00128 0.00130 2.15605 A26 2.18928 0.00021 0.00000 -0.00311 -0.00330 2.18598 A27 1.42182 0.00005 0.00000 0.00564 0.00569 1.42750 A28 0.82271 0.00026 0.00000 -0.00260 -0.00267 0.82004 A29 1.95489 0.00016 0.00000 0.01006 0.00911 1.96400 A30 1.90892 -0.00011 0.00000 -0.00549 -0.00521 1.90370 A31 1.93583 0.00004 0.00000 -0.00393 -0.00332 1.93251 A32 1.61986 -0.00022 0.00000 -0.03126 -0.03145 1.58841 A33 1.88386 -0.00003 0.00000 -0.01571 -0.01355 1.87032 A34 1.92373 -0.00008 0.00000 0.00672 0.00629 1.93001 A35 1.85300 0.00001 0.00000 0.00769 0.00602 1.85902 A36 2.72455 0.00028 0.00000 0.01931 0.01685 2.74140 A37 2.09968 0.00020 0.00000 -0.00227 -0.00215 2.09753 A38 2.07099 -0.00025 0.00000 0.00308 0.00298 2.07397 A39 2.08788 0.00005 0.00000 -0.00091 -0.00093 2.08695 A40 2.02931 0.00005 0.00000 0.00211 0.00225 2.03156 A41 1.56250 -0.00009 0.00000 0.00143 0.00146 1.56397 A42 2.07759 0.00000 0.00000 -0.00207 -0.00236 2.07523 A43 2.08796 -0.00006 0.00000 0.00427 0.00441 2.09237 A44 2.08679 0.00008 0.00000 -0.00018 -0.00007 2.08672 A45 1.85152 0.00068 0.00000 0.00150 0.00124 1.85276 A46 2.29174 -0.00029 0.00000 -0.00232 -0.00219 2.28955 A47 2.13982 -0.00039 0.00000 0.00085 0.00098 2.14080 A48 1.06933 0.00017 0.00000 0.00264 0.00254 1.07186 A49 0.92657 -0.00026 0.00000 -0.00414 -0.00421 0.92235 A50 1.23119 -0.00035 0.00000 -0.00135 -0.00173 1.22946 A51 1.49115 0.00007 0.00000 0.00070 0.00060 1.49175 A52 1.87743 0.00028 0.00000 0.01392 0.01423 1.89166 A53 2.21211 -0.00028 0.00000 -0.02164 -0.02180 2.19031 A54 0.90791 -0.00012 0.00000 -0.01761 -0.01757 0.89034 A55 1.69427 0.00005 0.00000 -0.00709 -0.00700 1.68728 A56 0.85423 0.00010 0.00000 -0.00334 -0.00331 0.85092 A57 2.27426 0.00001 0.00000 -0.01160 -0.01148 2.26278 A58 1.55630 -0.00015 0.00000 0.01065 0.01048 1.56678 A59 1.34834 0.00002 0.00000 -0.01163 -0.01161 1.33673 A60 1.01225 0.00004 0.00000 -0.01841 -0.01817 0.99408 A61 2.56378 0.00002 0.00000 -0.03076 -0.03061 2.53317 A62 1.64546 -0.00023 0.00000 0.02523 0.02467 1.67013 A63 0.98913 0.00007 0.00000 -0.01661 -0.01598 0.97315 A64 1.55291 -0.00001 0.00000 -0.01312 -0.01307 1.53984 A65 2.29211 0.00009 0.00000 0.00491 0.00473 2.29684 A66 1.28096 -0.00012 0.00000 -0.00126 -0.00119 1.27977 A67 1.88351 0.00018 0.00000 0.00451 0.00474 1.88825 A68 2.09312 0.00000 0.00000 0.00343 0.00315 2.09627 A69 2.21691 -0.00017 0.00000 -0.00320 -0.00321 2.21371 A70 1.08015 0.00007 0.00000 -0.00256 -0.00269 1.07746 A71 1.60893 0.00022 0.00000 0.00808 0.00835 1.61728 A72 0.86072 0.00001 0.00000 -0.00318 -0.00327 0.85745 A73 1.49371 0.00030 0.00000 -0.00058 -0.00072 1.49299 A74 1.97400 -0.00010 0.00000 -0.01179 -0.01168 1.96233 A75 2.08809 0.00015 0.00000 0.02171 0.02156 2.10965 A76 0.79876 0.00030 0.00000 0.00000 -0.00007 0.79869 A77 1.54582 -0.00019 0.00000 0.00135 0.00129 1.54711 A78 1.35453 0.00001 0.00000 0.00028 0.00059 1.35512 A79 2.07941 0.00010 0.00000 -0.00117 -0.00131 2.07811 A80 2.29039 0.00014 0.00000 -0.00116 -0.00130 2.28909 A81 1.42067 0.00013 0.00000 0.00882 0.00904 1.42971 A82 1.35918 -0.00019 0.00000 -0.00839 -0.00828 1.35090 A83 1.89153 -0.00028 0.00000 -0.00392 -0.00394 1.88759 A84 2.21374 0.00021 0.00000 0.01264 0.01258 2.22633 A85 2.10856 0.00006 0.00000 -0.01028 -0.01026 2.09830 A86 1.85128 0.00009 0.00000 -0.00183 -0.00195 1.84933 A87 2.29469 -0.00009 0.00000 0.00037 0.00041 2.29511 A88 2.13717 0.00001 0.00000 0.00155 0.00158 2.13875 A89 1.93418 -0.00065 0.00000 -0.00171 -0.00162 1.93256 D1 -0.69278 -0.00005 0.00000 0.05248 0.05271 -0.64007 D2 2.85981 0.00000 0.00000 0.04412 0.04399 2.90379 D3 0.65559 -0.00004 0.00000 0.05272 0.05282 0.70841 D4 1.08120 0.00003 0.00000 0.05359 0.05370 1.13490 D5 1.46366 0.00017 0.00000 0.05805 0.05814 1.52180 D6 1.38227 0.00017 0.00000 0.06270 0.06291 1.44518 D7 -1.34833 0.00023 0.00000 0.05434 0.05419 -1.29414 D8 2.73064 0.00018 0.00000 0.06294 0.06302 2.79366 D9 -3.12694 0.00025 0.00000 0.06381 0.06390 -3.06304 D10 -2.74448 0.00039 0.00000 0.06827 0.06834 -2.67613 D11 -2.87540 0.00004 0.00000 0.06130 0.06161 -2.81379 D12 0.67718 0.00010 0.00000 0.05294 0.05289 0.73007 D13 -1.52703 0.00006 0.00000 0.06154 0.06172 -1.46531 D14 -1.10143 0.00012 0.00000 0.06241 0.06260 -1.03882 D15 -0.71897 0.00026 0.00000 0.06687 0.06704 -0.65192 D16 0.17592 -0.00006 0.00000 -0.07286 -0.07317 0.10274 D17 2.26367 -0.00008 0.00000 -0.08978 -0.08784 2.17583 D18 -1.98152 -0.00011 0.00000 -0.08602 -0.08558 -2.06711 D19 -0.72029 0.00001 0.00000 -0.04913 -0.04886 -0.76915 D20 -1.87749 0.00009 0.00000 -0.08226 -0.08295 -1.96043 D21 0.21026 0.00007 0.00000 -0.09918 -0.09762 0.11265 D22 2.24826 0.00005 0.00000 -0.09542 -0.09536 2.15290 D23 -2.77370 0.00016 0.00000 -0.05853 -0.05863 -2.83233 D24 2.35521 -0.00009 0.00000 -0.07926 -0.08003 2.27518 D25 -1.84022 -0.00010 0.00000 -0.09618 -0.09470 -1.93493 D26 0.19777 -0.00013 0.00000 -0.09242 -0.09245 0.10533 D27 1.45900 -0.00001 0.00000 -0.05553 -0.05572 1.40328 D28 -2.77651 0.00026 0.00000 0.00003 -0.00041 -2.77692 D29 0.60257 0.00028 0.00000 0.00066 0.00019 0.60276 D30 -0.05791 0.00021 0.00000 0.01121 0.01115 -0.04676 D31 -2.96202 0.00023 0.00000 0.01184 0.01176 -2.95027 D32 2.12482 -0.00004 0.00000 0.00793 0.00798 2.13280 D33 -0.77929 -0.00002 0.00000 0.00856 0.00859 -0.77070 D34 1.77350 -0.00018 0.00000 -0.01021 -0.01019 1.76330 D35 -1.13061 -0.00016 0.00000 -0.00959 -0.00959 -1.14020 D36 -1.09521 -0.00007 0.00000 -0.02047 -0.02044 -1.11564 D37 -0.41192 -0.00016 0.00000 -0.02890 -0.02882 -0.44074 D38 -0.10753 -0.00007 0.00000 -0.04018 -0.03991 -0.14744 D39 -1.11306 -0.00004 0.00000 -0.02007 -0.02002 -1.13308 D40 -2.63975 -0.00003 0.00000 -0.00518 -0.00504 -2.64480 D41 0.02717 -0.00002 0.00000 -0.01181 -0.01194 0.01523 D42 1.00647 0.00003 0.00000 -0.00889 -0.00895 0.99753 D43 1.68976 -0.00007 0.00000 -0.01732 -0.01733 1.67243 D44 1.99415 0.00003 0.00000 -0.02859 -0.02842 1.96573 D45 0.98862 0.00005 0.00000 -0.00849 -0.00853 0.98010 D46 -0.53807 0.00006 0.00000 0.00640 0.00645 -0.53162 D47 2.12885 0.00008 0.00000 -0.00022 -0.00045 2.12841 D48 3.10743 -0.00022 0.00000 -0.01596 -0.01600 3.09143 D49 -2.49247 -0.00032 0.00000 -0.02439 -0.02438 -2.51685 D50 -2.18808 -0.00022 0.00000 -0.03566 -0.03547 -2.22355 D51 3.08958 -0.00020 0.00000 -0.01556 -0.01558 3.07400 D52 1.56288 -0.00018 0.00000 -0.00067 -0.00060 1.56228 D53 -2.05338 -0.00017 0.00000 -0.00730 -0.00750 -2.06087 D54 -2.54563 -0.00002 0.00000 -0.02773 -0.02772 -2.57335 D55 -1.86234 -0.00012 0.00000 -0.03616 -0.03611 -1.89845 D56 -1.55795 -0.00002 0.00000 -0.04743 -0.04719 -1.60514 D57 -2.56348 0.00000 0.00000 -0.02733 -0.02730 -2.59078 D58 2.19301 0.00001 0.00000 -0.01243 -0.01233 2.18068 D59 -1.42325 0.00003 0.00000 -0.01906 -0.01922 -1.44247 D60 -1.12069 -0.00021 0.00000 -0.01198 -0.01174 -1.13243 D61 -3.13022 0.00005 0.00000 0.00571 0.00594 -3.12429 D62 0.43190 0.00023 0.00000 0.05674 0.05677 0.48866 D63 -1.67048 0.00030 0.00000 0.06773 0.06662 -1.60386 D64 2.59611 0.00034 0.00000 0.06381 0.06377 2.65989 D65 -3.10108 0.00005 0.00000 0.04784 0.04815 -3.05293 D66 1.07973 0.00012 0.00000 0.05884 0.05801 1.13774 D67 -0.93686 0.00016 0.00000 0.05492 0.05515 -0.88170 D68 -0.92522 0.00021 0.00000 0.05177 0.05195 -0.87326 D69 -3.02760 0.00028 0.00000 0.06277 0.06181 -2.96578 D70 1.23900 0.00032 0.00000 0.05885 0.05896 1.29796 D71 -1.75528 -0.00005 0.00000 0.05505 0.05527 -1.70001 D72 2.42552 0.00002 0.00000 0.06605 0.06513 2.49065 D73 0.40893 0.00006 0.00000 0.06213 0.06228 0.47121 D74 -0.59118 0.00019 0.00000 -0.00526 -0.00501 -0.59619 D75 2.81574 0.00008 0.00000 -0.01375 -0.01348 2.80226 D76 2.95323 0.00016 0.00000 0.00214 0.00200 2.95524 D77 0.07697 0.00005 0.00000 -0.00635 -0.00647 0.07050 D78 1.12632 -0.00002 0.00000 0.00341 0.00333 1.12965 D79 -1.74995 -0.00013 0.00000 -0.00508 -0.00514 -1.75509 D80 0.71862 -0.00005 0.00000 0.00985 0.00976 0.72838 D81 -2.15765 -0.00016 0.00000 0.00136 0.00129 -2.15636 D82 1.21919 0.00012 0.00000 -0.00634 -0.00649 1.21270 D83 -1.65708 0.00001 0.00000 -0.01483 -0.01496 -1.67204 D84 -0.98464 -0.00033 0.00000 -0.00159 -0.00173 -0.98638 D85 -2.50146 0.00021 0.00000 -0.00668 -0.00630 -2.50776 D86 0.86874 -0.00005 0.00000 0.01800 0.01813 0.88687 D87 1.19907 -0.00064 0.00000 -0.02173 -0.02170 1.17737 D88 1.75726 -0.00045 0.00000 -0.02017 -0.02014 1.73712 D89 1.21448 -0.00056 0.00000 -0.01700 -0.01693 1.19755 D90 2.58797 -0.00026 0.00000 -0.00564 -0.00546 2.58251 D91 -0.06593 -0.00048 0.00000 -0.00132 -0.00103 -0.06696 D92 -0.94632 -0.00032 0.00000 -0.00842 -0.00849 -0.95481 D93 -0.38813 -0.00013 0.00000 -0.00686 -0.00693 -0.39507 D94 -0.93091 -0.00023 0.00000 -0.00370 -0.00372 -0.93463 D95 0.44257 0.00007 0.00000 0.00767 0.00775 0.45032 D96 -2.21133 -0.00016 0.00000 0.01199 0.01218 -2.19915 D97 -3.07996 -0.00006 0.00000 -0.00224 -0.00237 -3.08233 D98 -2.52177 0.00013 0.00000 -0.00068 -0.00082 -2.52259 D99 -3.06455 0.00002 0.00000 0.00249 0.00240 -3.06215 D100 -1.69106 0.00032 0.00000 0.01385 0.01386 -1.67720 D101 1.93822 0.00010 0.00000 0.01817 0.01830 1.95652 D102 2.77314 -0.00042 0.00000 -0.02670 -0.02681 2.74634 D103 -2.95185 -0.00023 0.00000 -0.02514 -0.02525 -2.97710 D104 2.78855 -0.00033 0.00000 -0.02197 -0.02204 2.76652 D105 -2.12114 -0.00004 0.00000 -0.01061 -0.01057 -2.13171 D106 1.50814 -0.00026 0.00000 -0.00629 -0.00614 1.50200 D107 0.40223 -0.00038 0.00000 0.02354 0.02324 0.42547 D108 2.52255 -0.00001 0.00000 0.03577 0.03545 2.55801 D109 1.83045 -0.00021 0.00000 0.05174 0.05155 1.88200 D110 -0.14223 -0.00033 0.00000 0.03987 0.03966 -0.10257 D111 -2.38259 -0.00019 0.00000 0.04411 0.04392 -2.33867 D112 -2.36507 0.00010 0.00000 0.14187 0.14266 -2.22241 D113 -0.24475 0.00047 0.00000 0.15410 0.15487 -0.08988 D114 -0.93685 0.00027 0.00000 0.17007 0.17097 -0.76588 D115 -2.90953 0.00016 0.00000 0.15820 0.15908 -2.75045 D116 1.13329 0.00029 0.00000 0.16244 0.16334 1.29664 D117 0.05232 -0.00002 0.00000 -0.01829 -0.01834 0.03398 D118 2.92877 0.00007 0.00000 -0.00912 -0.00920 2.91957 D119 -2.85343 -0.00002 0.00000 -0.01748 -0.01756 -2.87099 D120 0.02302 0.00006 0.00000 -0.00831 -0.00843 0.01459 D121 -0.75385 -0.00001 0.00000 -0.01432 -0.01422 -0.76807 D122 2.12260 0.00008 0.00000 -0.00514 -0.00508 2.11752 D123 2.53086 -0.00012 0.00000 0.00537 0.00543 2.53629 D124 -1.41276 -0.00002 0.00000 0.01084 0.01092 -1.40184 D125 2.06361 -0.00016 0.00000 0.01863 0.01871 2.08232 D126 0.15823 0.00009 0.00000 0.02302 0.02314 0.18137 D127 -1.91088 0.00001 0.00000 0.03472 0.03466 -1.87623 D128 0.38103 -0.00014 0.00000 0.00494 0.00494 0.38597 D129 2.72060 -0.00005 0.00000 0.01040 0.01043 2.73103 D130 -0.08622 -0.00019 0.00000 0.01819 0.01823 -0.06799 D131 -1.99160 0.00006 0.00000 0.02258 0.02265 -1.96894 D132 2.22248 -0.00002 0.00000 0.03428 0.03417 2.25665 D133 -0.77610 0.00001 0.00000 0.00877 0.00851 -0.76760 D134 -1.85896 -0.00018 0.00000 0.00846 0.00847 -1.85049 D135 -1.75552 0.00014 0.00000 0.00082 0.00086 -1.75466 D136 -2.19213 0.00023 0.00000 -0.00716 -0.00576 -2.19789 D137 -2.25765 -0.00004 0.00000 0.01286 0.01294 -2.24471 D138 0.07236 0.00010 0.00000 0.01386 0.01382 0.08618 D139 2.80178 0.00010 0.00000 0.02324 0.02326 2.82504 D140 2.34987 0.00003 0.00000 0.01099 0.01059 2.36046 D141 1.26702 -0.00016 0.00000 0.01068 0.01055 1.27756 D142 1.37045 0.00016 0.00000 0.00304 0.00294 1.37339 D143 0.93385 0.00025 0.00000 -0.00494 -0.00368 0.93017 D144 0.86833 -0.00002 0.00000 0.01509 0.01502 0.88334 D145 -3.08485 0.00013 0.00000 0.01608 0.01590 -3.06895 D146 -0.35543 0.00012 0.00000 0.02546 0.02533 -0.33010 D147 -0.14225 0.00004 0.00000 -0.01253 -0.01237 -0.15462 D148 3.01326 0.00002 0.00000 -0.01447 -0.01419 2.99907 D149 0.99730 -0.00009 0.00000 -0.01757 -0.01766 0.97965 D150 0.67895 -0.00009 0.00000 -0.02462 -0.02464 0.65431 D151 2.33141 -0.00011 0.00000 -0.01639 -0.01618 2.31524 D152 -1.20447 -0.00016 0.00000 -0.02375 -0.02372 -1.22819 D153 1.39215 -0.00011 0.00000 -0.02540 -0.02568 1.36647 D154 1.07380 -0.00011 0.00000 -0.03244 -0.03266 1.04114 D155 2.72626 -0.00013 0.00000 -0.02421 -0.02420 2.70206 D156 -0.80962 -0.00018 0.00000 -0.03158 -0.03174 -0.84136 D157 0.51834 0.00014 0.00000 -0.02243 -0.02256 0.49578 D158 0.19998 0.00014 0.00000 -0.02947 -0.02954 0.17044 D159 1.85245 0.00012 0.00000 -0.02124 -0.02108 1.83137 D160 -1.68343 0.00007 0.00000 -0.02861 -0.02862 -1.71205 D161 -1.31475 -0.00008 0.00000 -0.01073 -0.01103 -1.32577 D162 -1.63310 -0.00009 0.00000 -0.01778 -0.01801 -1.65111 D163 0.01936 -0.00010 0.00000 -0.00955 -0.00954 0.00982 D164 2.76667 -0.00016 0.00000 -0.01692 -0.01708 2.74958 D165 2.27671 -0.00014 0.00000 -0.02321 -0.02342 2.25328 D166 1.95835 -0.00015 0.00000 -0.03025 -0.03040 1.92794 D167 -2.67237 -0.00016 0.00000 -0.02202 -0.02194 -2.69431 D168 0.07493 -0.00021 0.00000 -0.02939 -0.02948 0.04545 D169 1.80742 0.00009 0.00000 0.00092 0.00091 1.80832 D170 -1.32394 0.00002 0.00000 -0.00907 -0.00919 -1.33313 D171 0.75604 -0.00011 0.00000 -0.00241 -0.00219 0.75385 D172 -2.37532 -0.00018 0.00000 -0.01239 -0.01228 -2.38760 D173 1.36657 0.00001 0.00000 0.00492 0.00505 1.37161 D174 -1.76479 -0.00006 0.00000 -0.00507 -0.00504 -1.76984 D175 2.17708 0.00030 0.00000 0.00352 0.00351 2.18058 D176 -0.95428 0.00023 0.00000 -0.00647 -0.00658 -0.96087 D177 -0.10413 0.00014 0.00000 0.00236 0.00244 -0.10169 D178 3.04770 0.00007 0.00000 -0.00763 -0.00765 3.04004 D179 -2.87962 0.00014 0.00000 0.00317 0.00333 -2.87629 D180 0.27220 0.00007 0.00000 -0.00682 -0.00676 0.26544 D181 0.15373 -0.00014 0.00000 0.00672 0.00658 0.16031 D182 -2.99695 -0.00007 0.00000 0.01558 0.01554 -2.98141 Item Value Threshold Converged? Maximum Force 0.003043 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.139885 0.001800 NO RMS Displacement 0.022291 0.001200 NO Predicted change in Energy=-5.212806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738861 -0.281801 -0.427709 2 6 0 -0.322550 0.156160 -0.109372 3 6 0 -2.011040 2.265490 -0.439670 4 6 0 -2.721702 0.924600 -0.535797 5 1 0 -1.702260 -0.794441 -1.383403 6 1 0 -2.089964 -1.000695 0.299906 7 1 0 -3.216800 0.893174 -1.500507 8 1 0 -3.502615 0.852103 0.214190 9 6 0 0.166809 1.317170 -0.652483 10 1 0 1.224919 1.475075 -0.723117 11 6 0 -0.704749 2.392322 -0.840963 12 1 0 -0.307261 3.362044 -1.067722 13 1 0 -2.636558 3.138246 -0.421859 14 1 0 0.364622 -0.607366 0.202724 15 6 0 -0.771934 3.264555 1.866120 16 6 0 -1.641085 2.071016 1.731845 17 6 0 -0.867453 0.954695 1.920835 18 6 0 0.520344 1.395929 2.196037 19 8 0 0.524479 2.783909 2.021169 20 1 0 -2.695239 2.154659 1.889933 21 1 0 -1.189748 -0.015512 2.216626 22 8 0 -1.028198 4.428643 1.844612 23 8 0 1.495845 0.786115 2.505906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516274 0.000000 3 C 2.561819 2.722016 0.000000 4 C 1.559828 2.555048 1.520614 0.000000 5 H 1.085123 2.104851 3.217011 2.170899 0.000000 6 H 1.081437 2.151645 3.349801 2.191861 1.739651 7 H 2.171581 3.294713 2.112460 1.084793 2.270592 8 H 2.192852 3.271367 2.156383 1.085155 2.916280 9 C 2.497761 1.372001 2.384875 2.917400 2.913171 10 H 3.458016 2.123884 3.343132 3.989227 3.762321 11 C 2.896739 2.383637 1.372414 2.513053 3.383006 12 H 3.966951 3.346097 2.121260 3.471830 4.395685 13 H 3.535903 3.787495 1.073915 2.218210 4.154938 14 H 2.219928 1.073583 3.782823 3.523881 2.612049 15 C 4.332809 3.710341 2.801817 3.878941 5.282079 16 C 3.195149 2.965685 2.211371 2.761196 4.233126 17 C 2.793552 2.248626 2.932228 3.078017 3.830714 18 C 3.847445 2.749983 3.756461 4.265669 4.748693 19 O 4.529711 3.487366 3.571182 4.531313 5.417939 20 H 3.496063 3.690646 2.430527 2.719910 4.516406 21 H 2.713843 2.488327 3.596304 3.287329 3.718818 22 O 5.277951 4.750800 3.295930 4.562085 6.176977 23 O 4.495538 3.247011 4.812817 5.201811 5.277571 6 7 8 9 10 6 H 0.000000 7 H 2.845696 0.000000 8 H 2.331478 1.738839 0.000000 9 C 3.372324 3.513934 3.798958 0.000000 10 H 4.261979 4.546627 4.859652 1.072157 0.000000 11 C 3.838355 2.998808 3.363580 1.396814 2.139824 12 H 4.907335 3.840318 4.260679 2.139784 2.454991 13 H 4.236808 2.557442 2.526076 3.350876 4.215199 14 H 2.487800 4.240189 4.133486 2.115266 2.435951 15 C 4.731024 4.789050 4.000676 3.319173 3.727440 16 C 3.418676 3.783952 2.693384 3.085739 3.820466 17 C 2.818776 4.150759 3.141217 2.796972 3.411642 18 C 4.019059 5.280479 4.517485 2.871456 3.004023 19 O 4.911342 5.474875 4.818146 3.070450 3.120059 20 H 3.584801 3.654922 2.270820 3.918748 4.759990 21 H 2.335549 4.330327 3.179915 3.442104 4.085898 22 O 5.743795 5.336604 4.644637 4.164708 4.515898 23 O 4.573527 6.186423 5.499174 3.467532 3.312802 11 12 13 14 15 11 C 0.000000 12 H 1.072277 0.000000 13 H 2.112803 2.427520 0.000000 14 H 3.351264 4.221573 4.840124 0.000000 15 C 2.844925 2.972012 2.954255 4.364679 0.000000 16 C 2.756683 3.359080 2.601612 3.678968 1.482562 17 C 3.117815 3.878224 3.658667 2.628679 2.312482 18 C 3.423013 3.899060 4.455905 2.830326 2.295777 19 O 3.139449 3.250736 4.010748 3.851369 1.391312 20 H 3.387673 3.988477 2.513020 4.454010 2.220707 21 H 3.921956 4.793080 4.359020 2.611927 3.325096 22 O 3.385784 3.184191 3.064121 5.476964 1.192156 23 O 4.315558 4.759981 5.584003 2.919949 3.419768 16 17 18 19 20 16 C 0.000000 17 C 1.371275 0.000000 18 C 2.311492 1.482027 0.000000 19 O 2.298172 2.300775 1.398958 0.000000 20 H 1.069219 2.186703 3.318033 3.283255 0.000000 21 H 2.189136 1.064269 2.217432 3.288394 2.661367 22 O 2.438597 3.478500 3.423279 2.268729 2.819944 23 O 3.477135 2.440472 1.191425 2.273698 4.451687 21 22 23 21 H 0.000000 22 O 4.462624 0.000000 23 O 2.817569 4.480638 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 -2.383541 0.833024 -0.446852 2 6 0 -1.229891 1.338385 0.397417 3 6 0 -1.283139 -1.378161 0.233363 4 6 0 -2.365033 -0.718431 -0.607188 5 1 0 -3.296755 1.124828 0.061460 6 1 0 -2.393413 1.319970 -1.412405 7 1 0 -3.316843 -1.120365 -0.276610 8 1 0 -2.259080 -0.995370 -1.651047 9 6 0 -0.802763 0.601682 1.473157 10 1 0 -0.243451 1.069738 2.259041 11 6 0 -0.849732 -0.792223 1.396270 12 1 0 -0.336998 -1.380175 2.131930 13 1 0 -1.158325 -2.437272 0.106882 14 1 0 -1.035212 2.393909 0.373958 15 6 0 1.471774 -1.130420 -0.213026 16 6 0 0.355023 -0.685917 -1.080939 17 6 0 0.332946 0.685181 -1.081495 18 6 0 1.443117 1.165147 -0.225015 19 8 0 1.999468 0.022506 0.359731 20 1 0 -0.021849 -1.333402 -1.843801 21 1 0 -0.093007 1.326867 -1.815981 22 8 0 1.896860 -2.218817 0.023464 23 8 0 1.856468 2.261520 -0.009142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2348596 0.8928017 0.6716134 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 824.1248447451 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) = -605.610032926 A.U. after 13 cycles Convg = 0.4880D-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 -0.000575618 0.000605930 0.000234024 2 6 0.000723431 0.002025941 -0.000418572 3 6 0.000352546 -0.000982268 0.000240899 4 6 -0.002095044 0.000064715 0.001603844 5 1 0.000027970 0.000252518 -0.000102997 6 1 -0.000050045 -0.000031422 0.000034676 7 1 0.000650155 -0.000244060 -0.000350748 8 1 0.001364054 0.000748710 -0.001759651 9 6 -0.000973675 -0.001297108 0.000168401 10 1 -0.000082562 0.000187951 0.000208386 11 6 0.000636006 -0.001091461 0.000512415 12 1 -0.000004290 -0.000036164 0.000095267 13 1 -0.000325076 -0.000024335 0.000081811 14 1 0.000047326 -0.000259826 -0.000071973 15 6 -0.000260422 0.000093750 -0.000877810 16 6 -0.004407215 -0.000926214 0.001274177 17 6 0.004006663 0.002020854 -0.000936610 18 6 -0.002600443 0.001691018 0.000188574 19 8 0.001101399 -0.001577234 0.000776350 20 1 0.002968405 -0.000428596 -0.000430513 21 1 -0.001073069 -0.000072777 0.000297151 22 8 0.000210083 -0.000912972 0.000065771 23 8 0.000359420 0.000193051 -0.000832871 ------------------------------------------------------------------- Cartesian Forces: Max 0.004407215 RMS 0.001170705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002242159 RMS 0.000298104 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 24 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 --- -0.02611 -0.00012 0.00168 0.00384 0.00514 Eigenvalues --- 0.00578 0.00694 0.00722 0.00946 0.01056 Eigenvalues --- 0.01126 0.01216 0.01435 0.01498 0.01717 Eigenvalues --- 0.01818 0.01959 0.02108 0.02245 0.02344 Eigenvalues --- 0.02439 0.02709 0.02864 0.03103 0.03463 Eigenvalues --- 0.03485 0.03706 0.03832 0.04467 0.05350 Eigenvalues --- 0.05779 0.06463 0.06578 0.07791 0.09466 Eigenvalues --- 0.11323 0.12484 0.13163 0.13503 0.16424 Eigenvalues --- 0.18149 0.19986 0.20883 0.22581 0.23854 Eigenvalues --- 0.24853 0.25681 0.25721 0.26928 0.27709 Eigenvalues --- 0.28152 0.28840 0.29641 0.30041 0.37047 Eigenvalues --- 0.39878 0.40202 0.40473 0.40566 0.40655 Eigenvalues --- 0.41688 0.63639 0.67539 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R7 1 -0.33631 -0.29798 -0.22962 -0.21851 -0.21263 R15 R14 R9 R22 R18 1 -0.20410 -0.20144 -0.18233 -0.13027 -0.12940 RFO step: Lambda0=6.978992425D-08 Lambda=-9.68512631D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.03586811 RMS(Int)= 0.00765331 Iteration 2 RMS(Cart)= 0.00260944 RMS(Int)= 0.00110622 Iteration 3 RMS(Cart)= 0.00002645 RMS(Int)= 0.00110578 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00110578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86534 0.00042 0.00000 0.00562 0.00679 2.87213 R2 2.94765 -0.00055 0.00000 0.00880 0.01067 2.95832 R3 2.05059 -0.00003 0.00000 -0.00022 -0.00022 2.05036 R4 2.04362 0.00006 0.00000 0.00014 0.00014 2.04376 R5 2.59271 -0.00126 0.00000 -0.01189 -0.01103 2.58168 R6 2.02878 0.00024 0.00000 0.00341 0.00380 2.03258 R7 5.60433 -0.00039 0.00000 -0.00310 -0.00531 5.59902 R8 4.24929 -0.00004 0.00000 0.00215 0.00252 4.25180 R9 4.70226 0.00027 0.00000 -0.00159 -0.00200 4.70025 R10 2.87354 -0.00047 0.00000 -0.01280 -0.01283 2.86071 R11 2.59349 -0.00003 0.00000 -0.00052 -0.00006 2.59343 R12 2.02940 0.00033 0.00000 0.00301 0.00296 2.03237 R13 4.17889 -0.00003 0.00000 -0.00417 -0.00374 4.17515 R14 5.54111 -0.00060 0.00000 0.00262 0.00152 5.54263 R15 4.59303 -0.00064 0.00000 0.01359 0.01337 4.60640 R16 2.04996 0.00002 0.00000 0.00028 0.00028 2.05024 R17 2.05065 -0.00143 0.00000 -0.01097 -0.00701 2.04363 R18 5.21790 -0.00001 0.00000 0.04284 0.04105 5.25895 R19 5.08976 -0.00024 0.00000 0.16823 0.16671 5.25647 R20 2.02608 -0.00007 0.00000 -0.00026 -0.00026 2.02582 R21 2.63960 -0.00082 0.00000 0.00288 0.00384 2.64344 R22 5.28551 -0.00056 0.00000 -0.03977 -0.03843 5.24708 R23 2.02631 -0.00005 0.00000 -0.00007 -0.00007 2.02624 R24 4.91634 -0.00006 0.00000 -0.03781 -0.03783 4.87850 R25 4.96748 0.00005 0.00000 0.00185 0.00238 4.96986 R26 2.80164 -0.00043 0.00000 -0.00232 -0.00280 2.79883 R27 2.62920 0.00041 0.00000 0.01331 0.01390 2.64310 R28 2.25285 -0.00094 0.00000 -0.00316 -0.00316 2.24969 R29 2.59134 -0.00043 0.00000 -0.00482 -0.00448 2.58686 R30 2.02053 -0.00224 0.00000 -0.02872 -0.02875 1.99178 R31 2.80063 -0.00142 0.00000 -0.02764 -0.02767 2.77296 R32 2.01118 0.00031 0.00000 0.00227 0.00195 2.01313 R33 2.64365 -0.00170 0.00000 -0.02297 -0.02222 2.62143 R34 2.25147 -0.00002 0.00000 0.00441 0.00441 2.25588 A1 1.96028 0.00019 0.00000 0.00928 0.00756 1.96784 A2 1.86487 -0.00007 0.00000 -0.00276 -0.00100 1.86387 A3 1.93265 -0.00003 0.00000 -0.00315 -0.00399 1.92867 A4 1.90245 -0.00013 0.00000 -0.01424 -0.01449 1.88796 A5 1.93499 -0.00006 0.00000 0.01198 0.01332 1.94831 A6 1.86447 0.00009 0.00000 -0.00263 -0.00294 1.86154 A7 2.08803 0.00002 0.00000 0.01407 0.01370 2.10172 A8 2.04147 0.00012 0.00000 -0.00012 0.00070 2.04217 A9 1.47219 -0.00018 0.00000 -0.02914 -0.03019 1.44200 A10 1.63662 -0.00006 0.00000 -0.00386 -0.00513 1.63149 A11 1.42103 -0.00013 0.00000 0.00033 -0.00072 1.42031 A12 2.08128 -0.00015 0.00000 -0.00496 -0.00529 2.07600 A13 1.42828 0.00027 0.00000 0.01003 0.01058 1.43886 A14 2.15641 0.00016 0.00000 -0.01628 -0.01617 2.14025 A15 2.16916 -0.00005 0.00000 0.00247 0.00186 2.17102 A16 1.47290 0.00004 0.00000 -0.00583 -0.00569 1.46721 A17 0.80829 -0.00009 0.00000 -0.01011 -0.00992 0.79836 A18 2.10348 0.00015 0.00000 0.00120 0.00178 2.10526 A19 2.03249 -0.00043 0.00000 -0.00950 -0.00911 2.02338 A20 1.40906 0.00037 0.00000 0.04844 0.04785 1.45691 A21 1.45939 0.00013 0.00000 0.00319 0.00299 1.46237 A22 2.07618 0.00029 0.00000 0.00779 0.00712 2.08331 A23 1.70724 -0.00004 0.00000 -0.00172 -0.00165 1.70559 A24 1.47614 -0.00021 0.00000 -0.02388 -0.02330 1.45284 A25 2.15605 -0.00049 0.00000 -0.00595 -0.00650 2.14955 A26 2.18598 -0.00013 0.00000 -0.02194 -0.02263 2.16335 A27 1.42750 0.00018 0.00000 0.00048 0.00067 1.42817 A28 0.82004 -0.00037 0.00000 -0.00610 -0.00603 0.81402 A29 1.96400 -0.00043 0.00000 -0.00904 -0.01147 1.95253 A30 1.90370 0.00000 0.00000 -0.01935 -0.01772 1.88599 A31 1.93251 0.00031 0.00000 0.02803 0.02989 1.96240 A32 1.58841 -0.00015 0.00000 -0.04693 -0.04786 1.54055 A33 1.87032 0.00020 0.00000 -0.00266 0.00052 1.87084 A34 1.93001 0.00002 0.00000 -0.00330 -0.00381 1.92621 A35 1.85902 -0.00009 0.00000 0.00563 0.00167 1.86069 A36 2.74140 0.00014 0.00000 0.02981 0.02296 2.76437 A37 2.09753 0.00009 0.00000 0.00427 0.00470 2.10223 A38 2.07397 -0.00009 0.00000 -0.00184 -0.00233 2.07164 A39 2.08695 -0.00002 0.00000 -0.00910 -0.00953 2.07742 A40 2.03156 -0.00008 0.00000 -0.02779 -0.02745 2.00411 A41 1.56397 -0.00008 0.00000 -0.00909 -0.00962 1.55435 A42 2.07523 0.00019 0.00000 -0.00016 -0.00081 2.07442 A43 2.09237 -0.00007 0.00000 -0.00007 0.00026 2.09263 A44 2.08672 -0.00011 0.00000 -0.00163 -0.00142 2.08530 A45 1.85276 0.00004 0.00000 -0.00250 -0.00352 1.84924 A46 2.28955 0.00000 0.00000 0.00520 0.00571 2.29526 A47 2.14080 -0.00004 0.00000 -0.00265 -0.00215 2.13865 A48 1.07186 -0.00023 0.00000 -0.00131 -0.00110 1.07077 A49 0.92235 0.00008 0.00000 0.00255 0.00282 0.92518 A50 1.22946 -0.00004 0.00000 0.01100 0.01054 1.24000 A51 1.49175 -0.00015 0.00000 0.00426 0.00443 1.49617 A52 1.89166 -0.00028 0.00000 0.01173 0.01274 1.90440 A53 2.19031 0.00006 0.00000 -0.02800 -0.02893 2.16137 A54 0.89034 -0.00032 0.00000 -0.03071 -0.03022 0.86012 A55 1.68728 0.00000 0.00000 -0.04007 -0.03935 1.64793 A56 0.85092 -0.00015 0.00000 -0.00606 -0.00592 0.84500 A57 2.26278 -0.00009 0.00000 -0.04522 -0.04497 2.21781 A58 1.56678 0.00022 0.00000 0.03982 0.03902 1.60580 A59 1.33673 -0.00003 0.00000 -0.01077 -0.01052 1.32620 A60 0.99408 -0.00034 0.00000 -0.03764 -0.03693 0.95714 A61 2.53317 -0.00028 0.00000 -0.08785 -0.08746 2.44571 A62 1.67013 0.00033 0.00000 0.08081 0.07854 1.74866 A63 0.97315 0.00015 0.00000 -0.02499 -0.02135 0.95180 A64 1.53984 0.00007 0.00000 -0.05130 -0.05120 1.48864 A65 2.29684 -0.00006 0.00000 0.01165 0.00982 2.30666 A66 1.27977 0.00010 0.00000 0.02612 0.02661 1.30638 A67 1.88825 -0.00040 0.00000 -0.01046 -0.00948 1.87877 A68 2.09627 0.00022 0.00000 0.01136 0.01092 2.10719 A69 2.21371 0.00018 0.00000 0.00594 0.00527 2.21898 A70 1.07746 -0.00020 0.00000 -0.00276 -0.00273 1.07473 A71 1.61728 0.00003 0.00000 0.01751 0.01838 1.63566 A72 0.85745 0.00000 0.00000 0.00311 0.00316 0.86062 A73 1.49299 -0.00015 0.00000 -0.00204 -0.00199 1.49101 A74 1.96233 -0.00002 0.00000 -0.02649 -0.02596 1.93637 A75 2.10965 -0.00029 0.00000 0.00508 0.00473 2.11438 A76 0.79869 -0.00019 0.00000 0.00084 0.00080 0.79949 A77 1.54711 0.00026 0.00000 0.02383 0.02321 1.57032 A78 1.35512 0.00004 0.00000 -0.00810 -0.00688 1.34824 A79 2.07811 -0.00012 0.00000 0.00019 -0.00031 2.07780 A80 2.28909 0.00003 0.00000 0.00370 0.00121 2.29031 A81 1.42971 0.00004 0.00000 0.03181 0.03258 1.46229 A82 1.35090 0.00015 0.00000 -0.00694 -0.00714 1.34376 A83 1.88759 0.00013 0.00000 0.01327 0.01295 1.90054 A84 2.22633 -0.00048 0.00000 -0.04623 -0.04573 2.18060 A85 2.09830 0.00033 0.00000 0.03074 0.03058 2.12888 A86 1.84933 0.00069 0.00000 0.00401 0.00356 1.85289 A87 2.29511 0.00003 0.00000 -0.00113 -0.00113 2.29397 A88 2.13875 -0.00073 0.00000 -0.00289 -0.00290 2.13585 A89 1.93256 -0.00044 0.00000 0.00086 0.00125 1.93381 D1 -0.64007 -0.00006 0.00000 0.08254 0.08359 -0.55648 D2 2.90379 0.00001 0.00000 0.06003 0.05983 2.96363 D3 0.70841 0.00014 0.00000 0.07343 0.07395 0.78236 D4 1.13490 0.00004 0.00000 0.06339 0.06373 1.19863 D5 1.52180 0.00006 0.00000 0.06653 0.06695 1.58875 D6 1.44518 -0.00015 0.00000 0.06868 0.06953 1.51471 D7 -1.29414 -0.00008 0.00000 0.04617 0.04577 -1.24836 D8 2.79366 0.00004 0.00000 0.05957 0.05990 2.85356 D9 -3.06304 -0.00005 0.00000 0.04953 0.04967 -3.01336 D10 -2.67613 -0.00003 0.00000 0.05267 0.05289 -2.62324 D11 -2.81379 -0.00010 0.00000 0.06233 0.06342 -2.75037 D12 0.73007 -0.00003 0.00000 0.03983 0.03966 0.76974 D13 -1.46531 0.00009 0.00000 0.05322 0.05378 -1.41153 D14 -1.03882 0.00000 0.00000 0.04318 0.04356 -0.99526 D15 -0.65192 0.00002 0.00000 0.04633 0.04678 -0.60515 D16 0.10274 -0.00002 0.00000 -0.10875 -0.10849 -0.00574 D17 2.17583 -0.00004 0.00000 -0.13053 -0.12615 2.04968 D18 -2.06711 0.00003 0.00000 -0.11904 -0.11769 -2.18480 D19 -0.76915 -0.00007 0.00000 -0.07089 -0.07089 -0.84004 D20 -1.96043 0.00003 0.00000 -0.10172 -0.10240 -2.06283 D21 0.11265 0.00001 0.00000 -0.12351 -0.12005 -0.00741 D22 2.15290 0.00009 0.00000 -0.11202 -0.11160 2.04130 D23 -2.83233 -0.00001 0.00000 -0.06386 -0.06479 -2.89712 D24 2.27518 0.00003 0.00000 -0.09687 -0.09768 2.17750 D25 -1.93493 0.00001 0.00000 -0.11865 -0.11534 -2.05026 D26 0.10533 0.00009 0.00000 -0.10717 -0.10688 -0.00156 D27 1.40328 -0.00001 0.00000 -0.05901 -0.06008 1.34321 D28 -2.77692 -0.00012 0.00000 -0.04499 -0.04636 -2.82328 D29 0.60276 -0.00006 0.00000 -0.01212 -0.01326 0.58950 D30 -0.04676 -0.00013 0.00000 -0.02072 -0.02066 -0.06742 D31 -2.95027 -0.00007 0.00000 0.01215 0.01244 -2.93783 D32 2.13280 -0.00006 0.00000 -0.01307 -0.01350 2.11931 D33 -0.77070 0.00000 0.00000 0.01980 0.01961 -0.75109 D34 1.76330 -0.00007 0.00000 -0.04503 -0.04449 1.71882 D35 -1.14020 -0.00002 0.00000 -0.01216 -0.01139 -1.15159 D36 -1.11564 0.00009 0.00000 -0.02445 -0.02419 -1.13983 D37 -0.44074 0.00008 0.00000 -0.03525 -0.03485 -0.47559 D38 -0.14744 -0.00025 0.00000 -0.06397 -0.06303 -0.21047 D39 -1.13308 0.00007 0.00000 -0.02363 -0.02345 -1.15652 D40 -2.64480 0.00001 0.00000 0.03039 0.03072 -2.61407 D41 0.01523 0.00006 0.00000 0.02507 0.02472 0.03995 D42 0.99753 0.00010 0.00000 -0.00536 -0.00534 0.99219 D43 1.67243 0.00009 0.00000 -0.01616 -0.01600 1.65643 D44 1.96573 -0.00024 0.00000 -0.04488 -0.04418 1.92155 D45 0.98010 0.00008 0.00000 -0.00454 -0.00459 0.97550 D46 -0.53162 0.00003 0.00000 0.04948 0.04957 -0.48205 D47 2.12841 0.00007 0.00000 0.04415 0.04357 2.17198 D48 3.09143 0.00009 0.00000 -0.00384 -0.00392 3.08751 D49 -2.51685 0.00008 0.00000 -0.01465 -0.01458 -2.53143 D50 -2.22355 -0.00025 0.00000 -0.04337 -0.04276 -2.26631 D51 3.07400 0.00007 0.00000 -0.00303 -0.00317 3.07083 D52 1.56228 0.00001 0.00000 0.05099 0.05099 1.61328 D53 -2.06087 0.00006 0.00000 0.04567 0.04499 -2.01588 D54 -2.57335 0.00010 0.00000 -0.05250 -0.05231 -2.62565 D55 -1.89845 0.00008 0.00000 -0.06330 -0.06297 -1.96141 D56 -1.60514 -0.00024 0.00000 -0.09202 -0.09115 -1.69629 D57 -2.59078 0.00007 0.00000 -0.05168 -0.05156 -2.64234 D58 2.18068 0.00002 0.00000 0.00234 0.00261 2.18329 D59 -1.44247 0.00006 0.00000 -0.00299 -0.00340 -1.44587 D60 -1.13243 0.00020 0.00000 0.00246 0.00286 -1.12957 D61 -3.12429 0.00020 0.00000 0.04238 0.04255 -3.08173 D62 0.48866 -0.00012 0.00000 0.08014 0.07971 0.56837 D63 -1.60386 0.00000 0.00000 0.11116 0.10777 -1.49609 D64 2.65989 -0.00001 0.00000 0.10770 0.10748 2.76737 D65 -3.05293 -0.00003 0.00000 0.08046 0.08071 -2.97221 D66 1.13774 0.00009 0.00000 0.11148 0.10877 1.24651 D67 -0.88170 0.00008 0.00000 0.10802 0.10849 -0.77322 D68 -0.87326 -0.00006 0.00000 0.07820 0.07766 -0.79560 D69 -2.96578 0.00006 0.00000 0.10922 0.10572 -2.86006 D70 1.29796 0.00005 0.00000 0.10576 0.10543 1.40340 D71 -1.70001 0.00034 0.00000 0.08485 0.08506 -1.61496 D72 2.49065 0.00046 0.00000 0.11587 0.11311 2.60376 D73 0.47121 0.00044 0.00000 0.11241 0.11283 0.58404 D74 -0.59619 -0.00007 0.00000 -0.01004 -0.00996 -0.60615 D75 2.80226 -0.00010 0.00000 -0.00169 -0.00131 2.80095 D76 2.95524 0.00000 0.00000 -0.00644 -0.00731 2.94792 D77 0.07050 -0.00003 0.00000 0.00191 0.00134 0.07184 D78 1.12965 0.00009 0.00000 0.01700 0.01646 1.14611 D79 -1.75509 0.00006 0.00000 0.02536 0.02512 -1.72997 D80 0.72838 0.00019 0.00000 0.03206 0.03171 0.76009 D81 -2.15636 0.00017 0.00000 0.04041 0.04036 -2.11599 D82 1.21270 -0.00014 0.00000 -0.00907 -0.00925 1.20345 D83 -1.67204 -0.00016 0.00000 -0.00072 -0.00059 -1.67263 D84 -0.98638 0.00030 0.00000 -0.00013 -0.00048 -0.98686 D85 -2.50776 0.00001 0.00000 -0.03188 -0.03180 -2.53956 D86 0.88687 -0.00001 0.00000 0.03472 0.03551 0.92238 D87 1.17737 0.00032 0.00000 -0.02799 -0.02768 1.14969 D88 1.73712 0.00017 0.00000 -0.02063 -0.02045 1.71667 D89 1.19755 0.00028 0.00000 -0.02938 -0.02900 1.16855 D90 2.58251 0.00027 0.00000 0.00866 0.00938 2.59189 D91 -0.06696 0.00012 0.00000 -0.01837 -0.01782 -0.08478 D92 -0.95481 0.00019 0.00000 -0.02485 -0.02470 -0.97952 D93 -0.39507 0.00004 0.00000 -0.01750 -0.01748 -0.41254 D94 -0.93463 0.00015 0.00000 -0.02625 -0.02602 -0.96066 D95 0.45032 0.00014 0.00000 0.01180 0.01235 0.46268 D96 -2.19915 -0.00001 0.00000 -0.01524 -0.01484 -2.21399 D97 -3.08233 0.00003 0.00000 -0.00907 -0.00957 -3.09190 D98 -2.52259 -0.00012 0.00000 -0.00171 -0.00234 -2.52493 D99 -3.06215 -0.00001 0.00000 -0.01046 -0.01089 -3.07304 D100 -1.67720 -0.00002 0.00000 0.02758 0.02749 -1.64971 D101 1.95652 -0.00017 0.00000 0.00055 0.00029 1.95681 D102 2.74634 0.00021 0.00000 -0.06778 -0.06765 2.67869 D103 -2.97710 0.00006 0.00000 -0.06043 -0.06042 -3.03752 D104 2.76652 0.00018 0.00000 -0.06918 -0.06897 2.69755 D105 -2.13171 0.00016 0.00000 -0.03113 -0.03059 -2.16231 D106 1.50200 0.00002 0.00000 -0.05817 -0.05779 1.44422 D107 0.42547 0.00007 0.00000 0.03172 0.03130 0.45677 D108 2.55801 -0.00014 0.00000 0.04501 0.04438 2.60238 D109 1.88200 -0.00021 0.00000 0.09112 0.09021 1.97221 D110 -0.10257 0.00016 0.00000 0.08550 0.08525 -0.01732 D111 -2.33867 0.00004 0.00000 0.08942 0.08957 -2.24910 D112 -2.22241 0.00017 0.00000 0.23438 0.23635 -1.98606 D113 -0.08988 -0.00003 0.00000 0.24767 0.24943 0.15956 D114 -0.76588 -0.00011 0.00000 0.29378 0.29527 -0.47061 D115 -2.75045 0.00026 0.00000 0.28816 0.29031 -2.46014 D116 1.29664 0.00014 0.00000 0.29208 0.29462 1.59125 D117 0.03398 -0.00007 0.00000 -0.02899 -0.02894 0.00504 D118 2.91957 -0.00004 0.00000 -0.03708 -0.03731 2.88226 D119 -2.87099 -0.00003 0.00000 0.00183 0.00172 -2.86927 D120 0.01459 0.00000 0.00000 -0.00626 -0.00665 0.00795 D121 -0.76807 -0.00019 0.00000 -0.04031 -0.03983 -0.80790 D122 2.11752 -0.00016 0.00000 -0.04840 -0.04820 2.06932 D123 2.53629 -0.00002 0.00000 -0.00909 -0.00894 2.52735 D124 -1.40184 0.00001 0.00000 -0.02304 -0.02263 -1.42447 D125 2.08232 0.00014 0.00000 0.03844 0.03855 2.12087 D126 0.18137 0.00007 0.00000 0.02969 0.03018 0.21154 D127 -1.87623 -0.00032 0.00000 -0.00136 -0.00131 -1.87754 D128 0.38597 0.00008 0.00000 0.01563 0.01539 0.40136 D129 2.73103 0.00010 0.00000 0.00168 0.00170 2.73274 D130 -0.06799 0.00024 0.00000 0.06316 0.06288 -0.00511 D131 -1.96894 0.00017 0.00000 0.05441 0.05451 -1.91444 D132 2.25665 -0.00023 0.00000 0.02336 0.02302 2.27967 D133 -0.76760 -0.00014 0.00000 -0.01750 -0.01857 -0.78617 D134 -1.85049 0.00009 0.00000 -0.00301 -0.00336 -1.85385 D135 -1.75466 -0.00004 0.00000 -0.03665 -0.03628 -1.79094 D136 -2.19789 0.00037 0.00000 -0.04160 -0.03746 -2.23535 D137 -2.24471 -0.00003 0.00000 -0.00399 -0.00434 -2.24905 D138 0.08618 -0.00016 0.00000 -0.01590 -0.01591 0.07027 D139 2.82504 -0.00014 0.00000 0.00029 0.00018 2.82522 D140 2.36046 -0.00010 0.00000 -0.01313 -0.01450 2.34595 D141 1.27756 0.00013 0.00000 0.00136 0.00071 1.27827 D142 1.37339 -0.00001 0.00000 -0.03229 -0.03220 1.34119 D143 0.93017 0.00041 0.00000 -0.03724 -0.03339 0.89678 D144 0.88334 0.00001 0.00000 0.00037 -0.00027 0.88307 D145 -3.06895 -0.00013 0.00000 -0.01153 -0.01184 -3.08079 D146 -0.33010 -0.00010 0.00000 0.00466 0.00426 -0.32584 D147 -0.15462 0.00017 0.00000 0.02798 0.02834 -0.12628 D148 2.99907 0.00014 0.00000 0.02400 0.02464 3.02372 D149 0.97965 -0.00015 0.00000 -0.03531 -0.03666 0.94298 D150 0.65431 -0.00023 0.00000 -0.09482 -0.09520 0.55911 D151 2.31524 -0.00004 0.00000 -0.03708 -0.03709 2.27814 D152 -1.22819 0.00004 0.00000 -0.03301 -0.03315 -1.26133 D153 1.36647 -0.00046 0.00000 -0.05434 -0.05691 1.30956 D154 1.04114 -0.00054 0.00000 -0.11386 -0.11545 0.92569 D155 2.70206 -0.00035 0.00000 -0.05611 -0.05734 2.64472 D156 -0.84136 -0.00028 0.00000 -0.05204 -0.05340 -0.89475 D157 0.49578 -0.00035 0.00000 -0.07873 -0.07991 0.41587 D158 0.17044 -0.00043 0.00000 -0.13824 -0.13845 0.03200 D159 1.83137 -0.00024 0.00000 -0.08049 -0.08034 1.75103 D160 -1.71205 -0.00017 0.00000 -0.07643 -0.07640 -1.78845 D161 -1.32577 -0.00003 0.00000 -0.00037 -0.00188 -1.32765 D162 -1.65111 -0.00011 0.00000 -0.05988 -0.06042 -1.71153 D163 0.00982 0.00008 0.00000 -0.00213 -0.00231 0.00751 D164 2.74958 0.00016 0.00000 0.00193 0.00163 2.75121 D165 2.25328 -0.00005 0.00000 -0.01914 -0.02063 2.23265 D166 1.92794 -0.00013 0.00000 -0.07865 -0.07917 1.84878 D167 -2.69431 0.00006 0.00000 -0.02091 -0.02106 -2.71537 D168 0.04545 0.00013 0.00000 -0.01684 -0.01711 0.02834 D169 1.80832 -0.00007 0.00000 0.02545 0.02508 1.83340 D170 -1.33313 0.00010 0.00000 0.05877 0.05824 -1.27489 D171 0.75385 0.00013 0.00000 0.01583 0.01610 0.76995 D172 -2.38760 0.00030 0.00000 0.04915 0.04926 -2.33834 D173 1.37161 0.00019 0.00000 0.03746 0.03786 1.40948 D174 -1.76984 0.00035 0.00000 0.07078 0.07102 -1.69882 D175 2.18058 -0.00001 0.00000 0.03290 0.03227 2.21286 D176 -0.96087 0.00016 0.00000 0.06622 0.06543 -0.89544 D177 -0.10169 -0.00007 0.00000 0.01785 0.01842 -0.08327 D178 3.04004 0.00010 0.00000 0.05118 0.05158 3.09162 D179 -2.87629 0.00008 0.00000 0.03473 0.03523 -2.84106 D180 0.26544 0.00025 0.00000 0.06805 0.06839 0.33383 D181 0.16031 -0.00009 0.00000 -0.02908 -0.02953 0.13078 D182 -2.98141 -0.00023 0.00000 -0.05869 -0.05896 -3.04037 Item Value Threshold Converged? Maximum Force 0.002242 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.227803 0.001800 NO RMS Displacement 0.037686 0.001200 NO Predicted change in Energy=-9.537771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769837 -0.275050 -0.393975 2 6 0 -0.334162 0.138804 -0.115476 3 6 0 -1.997352 2.265736 -0.420221 4 6 0 -2.728616 0.949246 -0.574396 5 1 0 -1.759716 -0.836611 -1.322297 6 1 0 -2.125066 -0.949994 0.372793 7 1 0 -3.125974 0.919409 -1.583509 8 1 0 -3.578157 0.910175 0.093641 9 6 0 0.169001 1.291964 -0.647880 10 1 0 1.228218 1.446561 -0.706028 11 6 0 -0.686587 2.386951 -0.808339 12 1 0 -0.271613 3.358145 -0.993491 13 1 0 -2.615813 3.144157 -0.369752 14 1 0 0.347878 -0.636333 0.185999 15 6 0 -0.815053 3.254702 1.860879 16 6 0 -1.644574 2.032888 1.748360 17 6 0 -0.820431 0.954137 1.924397 18 6 0 0.545624 1.433799 2.163226 19 8 0 0.503207 2.811924 2.010587 20 1 0 -2.685359 2.071665 1.910205 21 1 0 -1.140305 -0.014156 2.232552 22 8 0 -1.103319 4.409411 1.832555 23 8 0 1.557010 0.848561 2.407469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519868 0.000000 3 C 2.551088 2.717152 0.000000 4 C 1.565474 2.569208 1.513824 0.000000 5 H 1.085005 2.107144 3.239563 2.165041 0.000000 6 H 1.081513 2.152028 3.314529 2.206479 1.737719 7 H 2.163523 3.249412 2.107041 1.084939 2.240200 8 H 2.216427 3.340994 2.144888 1.081443 2.891862 9 C 2.505812 1.366165 2.386032 2.918739 2.950529 10 H 3.471261 2.121323 3.340215 3.990136 3.810566 11 C 2.903683 2.378745 1.372382 2.508308 3.436147 12 H 3.975450 3.337511 2.121360 3.466309 4.463019 13 H 3.522391 3.781896 1.075483 2.207315 4.181717 14 H 2.225222 1.075595 3.780161 3.543597 2.599428 15 C 4.295943 3.721029 2.753053 3.861012 5.269140 16 C 3.151487 2.962874 2.209393 2.782916 4.204309 17 C 2.790541 2.249958 2.933031 3.144067 3.824926 18 C 3.849779 2.764692 3.719280 4.295347 4.755862 19 O 4.525269 3.516661 3.529865 4.538324 5.435140 20 H 3.413868 3.656154 2.437602 2.726708 4.445666 21 H 2.713488 2.487268 3.601340 3.365981 3.700953 22 O 5.229326 4.756523 3.235682 4.517493 6.156678 23 O 4.492048 3.231956 4.757910 5.221900 5.267981 6 7 8 9 10 6 H 0.000000 7 H 2.885065 0.000000 8 H 2.376894 1.737062 0.000000 9 C 3.366139 3.445441 3.838855 0.000000 10 H 4.260498 4.472902 4.901879 1.072018 0.000000 11 C 3.820929 2.950454 3.369809 1.398848 2.135715 12 H 4.884883 3.800386 4.255307 2.140722 2.446688 13 H 4.189783 2.585145 2.476190 3.356064 4.215625 14 H 2.499746 4.197516 4.220660 2.108479 2.430876 15 C 4.648656 4.760016 4.031709 3.333853 3.746110 16 C 3.319735 3.812576 2.781604 3.095156 3.823707 17 C 2.781234 4.197873 3.310385 2.776637 3.370250 18 C 4.002587 5.270982 4.643590 2.839768 2.949359 19 O 4.872598 5.447026 4.893757 3.080491 3.125677 20 H 3.436275 3.705114 2.333677 3.911407 4.748843 21 H 2.303096 4.401902 3.372306 3.423028 4.047079 22 O 5.647839 5.285900 4.625288 4.182084 4.545211 23 O 4.575192 6.153313 5.632719 3.385016 3.187408 11 12 13 14 15 11 C 0.000000 12 H 1.072242 0.000000 13 H 2.118404 2.435183 0.000000 14 H 3.346502 4.210798 4.835746 0.000000 15 C 2.809665 2.907482 2.868914 4.392925 0.000000 16 C 2.753145 3.340520 2.581593 3.679073 1.481079 17 C 3.088481 3.820278 3.644544 2.629938 2.301448 18 C 3.355151 3.786271 4.397270 2.869491 2.293152 19 O 3.089103 3.150109 3.937598 3.904322 1.398669 20 H 3.388949 3.989066 2.520571 4.416635 2.213607 21 H 3.901050 4.747040 4.350178 2.605796 3.305959 22 O 3.352362 3.127847 2.956122 5.502422 1.190483 23 O 4.212100 4.605258 5.513181 2.932889 3.422712 16 17 18 19 20 16 C 0.000000 17 C 1.368906 0.000000 18 C 2.308243 1.467386 0.000000 19 O 2.299700 2.282722 1.387201 0.000000 20 H 1.054007 2.174172 3.303050 3.274906 0.000000 21 H 2.163127 1.065303 2.223452 3.276756 2.615673 22 O 2.438833 3.468051 3.417985 2.272572 2.823816 23 O 3.476664 2.428319 1.193759 2.263363 4.443078 21 22 23 21 H 0.000000 22 O 4.441769 0.000000 23 O 2.837320 4.481911 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 -2.375015 0.795623 -0.496067 2 6 0 -1.243244 1.360924 0.346267 3 6 0 -1.251358 -1.355628 0.289784 4 6 0 -2.383933 -0.769540 -0.525960 5 1 0 -3.301541 1.130674 -0.041615 6 1 0 -2.350101 1.213265 -1.493376 7 1 0 -3.311500 -1.109220 -0.077263 8 1 0 -2.365327 -1.163250 -1.533018 9 6 0 -0.791072 0.682247 1.442325 10 1 0 -0.216319 1.185830 2.194179 11 6 0 -0.797429 -0.716341 1.416148 12 1 0 -0.235732 -1.260378 2.149784 13 1 0 -1.095719 -2.414675 0.185570 14 1 0 -1.067573 2.420052 0.280748 15 6 0 1.446247 -1.147669 -0.219117 16 6 0 0.339863 -0.690104 -1.090979 17 6 0 0.349222 0.678769 -1.089361 18 6 0 1.450206 1.145394 -0.238880 19 8 0 2.003450 0.009725 0.334271 20 1 0 -0.056753 -1.322871 -1.834775 21 1 0 -0.076023 1.292692 -1.849056 22 8 0 1.851270 -2.237911 0.035008 23 8 0 1.847238 2.243914 0.007455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2384764 0.9021807 0.6759357 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 826.1798933021 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) = -605.609616041 A.U. after 13 cycles Convg = 0.8432D-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 -0.000625787 -0.000375853 -0.000331681 2 6 -0.001140796 -0.003031636 0.001825658 3 6 -0.000773006 0.004080993 -0.001928733 4 6 0.003728497 -0.002237397 -0.000714130 5 1 0.000395997 -0.000402687 0.000216761 6 1 -0.000571646 0.000570117 0.000260100 7 1 -0.000172985 0.001131595 0.000072554 8 1 0.000801218 -0.002268049 0.001211966 9 6 -0.001326514 0.005689309 -0.000927685 10 1 0.000184511 -0.001136431 -0.000636058 11 6 -0.000666720 -0.001315496 -0.000192039 12 1 -0.000102884 -0.000120346 -0.000410873 13 1 0.001644017 0.000172310 -0.000680300 14 1 -0.001676297 0.000277692 -0.000112163 15 6 0.001950105 -0.000822376 0.002022385 16 6 0.011672532 0.001254669 -0.001598034 17 6 -0.011224914 -0.005915302 0.001030443 18 6 0.007728282 -0.002994335 -0.000728233 19 8 -0.002500853 0.006312709 -0.001175930 20 1 -0.009047371 0.000126325 0.001310591 21 1 0.003348183 -0.000964223 -0.000064579 22 8 -0.000016734 0.001526323 0.000148823 23 8 -0.001606833 0.000442088 0.001401155 ------------------------------------------------------------------- Cartesian Forces: Max 0.011672532 RMS 0.003046179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006757027 RMS 0.000810459 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 16 17 18 22 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 --- -0.02617 -0.00053 0.00056 0.00399 0.00469 Eigenvalues --- 0.00603 0.00681 0.00736 0.00973 0.01063 Eigenvalues --- 0.01145 0.01215 0.01457 0.01525 0.01727 Eigenvalues --- 0.01853 0.01964 0.02151 0.02284 0.02348 Eigenvalues --- 0.02443 0.02747 0.02862 0.03236 0.03482 Eigenvalues --- 0.03521 0.03713 0.03810 0.04143 0.05482 Eigenvalues --- 0.05795 0.06540 0.06690 0.07815 0.09425 Eigenvalues --- 0.11403 0.12492 0.13360 0.13575 0.16415 Eigenvalues --- 0.18001 0.20214 0.20970 0.22508 0.24233 Eigenvalues --- 0.25286 0.25747 0.25929 0.27011 0.27910 Eigenvalues --- 0.28316 0.29080 0.29655 0.30037 0.37165 Eigenvalues --- 0.39880 0.40203 0.40473 0.40569 0.40656 Eigenvalues --- 0.41952 0.63657 0.67553 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R7 1 -0.33999 -0.29629 -0.23280 -0.21522 -0.21296 R14 R15 R9 R22 R18 1 -0.20206 -0.20115 -0.18729 -0.13777 -0.13176 RFO step: Lambda0=3.274666520D-07 Lambda=-1.50286563D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.837 Iteration 1 RMS(Cart)= 0.02506564 RMS(Int)= 0.00219926 Iteration 2 RMS(Cart)= 0.00072456 RMS(Int)= 0.00102539 Iteration 3 RMS(Cart)= 0.00001318 RMS(Int)= 0.00102531 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00102531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87213 -0.00119 0.00000 0.00857 0.00919 2.88133 R2 2.95832 -0.00139 0.00000 -0.00994 -0.00909 2.94923 R3 2.05036 0.00003 0.00000 0.00008 0.00008 2.05044 R4 2.04376 0.00002 0.00000 -0.00067 -0.00067 2.04309 R5 2.58168 0.00260 0.00000 0.00948 0.00960 2.59128 R6 2.03258 -0.00094 0.00000 -0.00428 -0.00402 2.02856 R7 5.59902 -0.00040 0.00000 -0.00338 -0.00554 5.59348 R8 4.25180 -0.00010 0.00000 0.00480 0.00458 4.25639 R9 4.70025 -0.00051 0.00000 0.04321 0.04312 4.74337 R10 2.86071 0.00075 0.00000 0.01352 0.01437 2.87508 R11 2.59343 -0.00118 0.00000 -0.00107 -0.00049 2.59294 R12 2.03237 -0.00115 0.00000 -0.00620 -0.00629 2.02608 R13 4.17515 0.00030 0.00000 0.02693 0.02651 4.20166 R14 5.54263 0.00088 0.00000 0.03331 0.03219 5.57481 R15 4.60640 0.00226 0.00000 0.03205 0.03232 4.63872 R16 2.05024 -0.00004 0.00000 0.00044 0.00044 2.05068 R17 2.04363 0.00014 0.00000 0.00772 0.00823 2.05186 R18 5.25895 -0.00007 0.00000 0.08884 0.08757 5.34652 R19 5.25647 0.00016 0.00000 0.20124 0.20237 5.45884 R20 2.02582 0.00005 0.00000 0.00062 0.00062 2.02644 R21 2.64344 -0.00083 0.00000 -0.00490 -0.00492 2.63852 R22 5.24708 0.00097 0.00000 0.03865 0.03795 5.28503 R23 2.02624 -0.00008 0.00000 -0.00009 -0.00009 2.02615 R24 4.87850 0.00033 0.00000 0.02579 0.02742 4.90592 R25 4.96986 -0.00051 0.00000 -0.00319 -0.00288 4.96699 R26 2.79883 0.00202 0.00000 0.00042 0.00029 2.79912 R27 2.64310 -0.00201 0.00000 -0.01894 -0.01892 2.62418 R28 2.24969 0.00148 0.00000 0.00491 0.00491 2.25460 R29 2.58686 -0.00003 0.00000 -0.00099 -0.00098 2.58587 R30 1.99178 0.00676 0.00000 0.04037 0.04239 2.03417 R31 2.77296 0.00567 0.00000 0.03477 0.03482 2.80778 R32 2.01313 -0.00002 0.00000 -0.00266 -0.00233 2.01080 R33 2.62143 0.00497 0.00000 0.02938 0.02956 2.65099 R34 2.25588 -0.00129 0.00000 -0.00615 -0.00615 2.24973 A1 1.96784 -0.00061 0.00000 -0.01307 -0.01289 1.95495 A2 1.86387 -0.00011 0.00000 -0.00173 -0.00205 1.86182 A3 1.92867 0.00054 0.00000 0.00987 0.01009 1.93876 A4 1.88796 0.00034 0.00000 0.00934 0.00951 1.89747 A5 1.94831 -0.00007 0.00000 -0.00163 -0.00191 1.94640 A6 1.86154 -0.00007 0.00000 -0.00218 -0.00215 1.85939 A7 2.10172 -0.00047 0.00000 -0.00135 -0.00121 2.10052 A8 2.04217 -0.00043 0.00000 -0.00909 -0.00889 2.03327 A9 1.44200 0.00057 0.00000 0.01488 0.01468 1.45668 A10 1.63149 0.00027 0.00000 -0.01171 -0.01224 1.61924 A11 1.42031 0.00048 0.00000 -0.02119 -0.02137 1.39894 A12 2.07600 0.00086 0.00000 0.01045 0.01027 2.08627 A13 1.43886 -0.00073 0.00000 -0.01141 -0.01134 1.42752 A14 2.14025 -0.00019 0.00000 0.00975 0.00919 2.14944 A15 2.17102 0.00009 0.00000 -0.00402 -0.00419 2.16683 A16 1.46721 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1.94795 A35 1.86069 0.00044 0.00000 0.01988 0.02407 1.88476 A36 2.76437 -0.00062 0.00000 -0.04017 -0.04288 2.72149 A37 2.10223 -0.00045 0.00000 -0.00912 -0.00898 2.09325 A38 2.07164 0.00044 0.00000 0.00976 0.00933 2.08097 A39 2.07742 0.00008 0.00000 -0.00221 -0.00197 2.07545 A40 2.00411 0.00014 0.00000 0.00275 0.00292 2.00703 A41 1.55435 0.00040 0.00000 0.00609 0.00556 1.55991 A42 2.07442 -0.00002 0.00000 -0.00160 -0.00120 2.07321 A43 2.09263 0.00000 0.00000 0.00180 0.00162 2.09425 A44 2.08530 0.00004 0.00000 -0.00162 -0.00178 2.08352 A45 1.84924 0.00107 0.00000 0.00325 0.00281 1.85205 A46 2.29526 -0.00012 0.00000 -0.00554 -0.00535 2.28991 A47 2.13865 -0.00096 0.00000 0.00221 0.00240 2.14106 A48 1.07077 0.00025 0.00000 0.00303 0.00349 1.07425 A49 0.92518 -0.00060 0.00000 -0.01140 -0.01082 0.91436 A50 1.24000 -0.00082 0.00000 -0.02140 -0.02099 1.21901 A51 1.49617 -0.00006 0.00000 -0.00077 -0.00056 1.49562 A52 1.90440 0.00090 0.00000 -0.01212 -0.01186 1.89254 A53 2.16137 -0.00050 0.00000 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-0.01324 -0.01287 -2.26197 D112 -1.98606 -0.00011 0.00000 0.17191 0.16884 -1.81722 D113 0.15956 0.00024 0.00000 0.19733 0.19431 0.35386 D114 -0.47061 0.00048 0.00000 0.13842 0.13572 -0.33490 D115 -2.46014 -0.00052 0.00000 0.13692 0.13353 -2.32661 D116 1.59125 -0.00005 0.00000 0.14469 0.14205 1.73331 D117 0.00504 0.00007 0.00000 -0.00929 -0.00957 -0.00453 D118 2.88226 0.00015 0.00000 -0.01495 -0.01498 2.86728 D119 -2.86927 -0.00013 0.00000 -0.00144 -0.00160 -2.87087 D120 0.00795 -0.00005 0.00000 -0.00710 -0.00701 0.00094 D121 -0.80790 0.00030 0.00000 0.00496 0.00473 -0.80317 D122 2.06932 0.00038 0.00000 -0.00069 -0.00068 2.06864 D123 2.52735 0.00015 0.00000 -0.00012 -0.00001 2.52733 D124 -1.42447 -0.00004 0.00000 0.01043 0.01045 -1.41402 D125 2.12087 -0.00039 0.00000 -0.04020 -0.04023 2.08064 D126 0.21154 0.00054 0.00000 -0.03240 -0.03233 0.17922 D127 -1.87754 0.00094 0.00000 -0.02373 -0.02386 -1.90139 D128 0.40136 -0.00019 0.00000 -0.00161 -0.00156 0.39981 D129 2.73274 -0.00038 0.00000 0.00895 0.00890 2.74164 D130 -0.00511 -0.00073 0.00000 -0.04168 -0.04178 -0.04689 D131 -1.91444 0.00020 0.00000 -0.03388 -0.03387 -1.94831 D132 2.27967 0.00059 0.00000 -0.02521 -0.02540 2.25426 D133 -0.78617 0.00004 0.00000 -0.02729 -0.02749 -0.81366 D134 -1.85385 -0.00019 0.00000 -0.03900 -0.03928 -1.89314 D135 -1.79094 0.00021 0.00000 -0.00425 -0.00497 -1.79591 D136 -2.23535 0.00017 0.00000 0.01667 0.01684 -2.21850 D137 -2.24905 0.00023 0.00000 -0.03993 -0.03988 -2.28893 D138 0.07027 0.00046 0.00000 -0.02252 -0.02237 0.04790 D139 2.82522 0.00031 0.00000 -0.04386 -0.04394 2.78128 D140 2.34595 -0.00010 0.00000 -0.03781 -0.03788 2.30807 D141 1.27827 -0.00034 0.00000 -0.04952 -0.04968 1.22859 D142 1.34119 0.00006 0.00000 -0.01476 -0.01537 1.32582 D143 0.89678 0.00002 0.00000 0.00615 0.00645 0.90323 D144 0.88307 0.00009 0.00000 -0.05044 -0.05028 0.83280 D145 -3.08079 0.00031 0.00000 -0.03304 -0.03277 -3.11356 D146 -0.32584 0.00016 0.00000 -0.05438 -0.05434 -0.38018 D147 -0.12628 -0.00016 0.00000 0.03583 0.03581 -0.09048 D148 3.02372 -0.00004 0.00000 0.04523 0.04515 3.06887 D149 0.94298 0.00013 0.00000 0.01095 0.01015 0.95313 D150 0.55911 0.00039 0.00000 0.06080 0.06032 0.61943 D151 2.27814 0.00000 0.00000 0.00446 0.00402 2.28216 D152 -1.26133 -0.00016 0.00000 -0.00303 -0.00331 -1.26465 D153 1.30956 0.00033 0.00000 0.00648 0.00536 1.31492 D154 0.92569 0.00059 0.00000 0.05632 0.05553 0.98122 D155 2.64472 0.00020 0.00000 -0.00002 -0.00078 2.64395 D156 -0.89475 0.00004 0.00000 -0.00751 -0.00811 -0.90286 D157 0.41587 0.00073 0.00000 0.07417 0.07415 0.49002 D158 0.03200 0.00099 0.00000 0.12401 0.12432 0.15631 D159 1.75103 0.00060 0.00000 0.06767 0.06801 1.81904 D160 -1.78845 0.00044 0.00000 0.06018 0.06068 -1.72776 D161 -1.32765 -0.00029 0.00000 0.00911 0.00829 -1.31937 D162 -1.71153 -0.00003 0.00000 0.05896 0.05846 -1.65307 D163 0.00751 -0.00042 0.00000 0.00262 0.00215 0.00966 D164 2.75121 -0.00058 0.00000 -0.00487 -0.00518 2.74604 D165 2.23265 -0.00021 0.00000 0.03277 0.03220 2.26485 D166 1.84878 0.00005 0.00000 0.08261 0.08237 1.93115 D167 -2.71537 -0.00034 0.00000 0.02627 0.02606 -2.68931 D168 0.02834 -0.00051 0.00000 0.01878 0.01873 0.04707 D169 1.83340 0.00021 0.00000 0.00588 0.00539 1.83879 D170 -1.27489 -0.00034 0.00000 0.00932 0.00901 -1.26588 D171 0.76995 -0.00003 0.00000 0.01761 0.01744 0.78739 D172 -2.33834 -0.00058 0.00000 0.02106 0.02106 -2.31728 D173 1.40948 -0.00023 0.00000 -0.00500 -0.00504 1.40444 D174 -1.69882 -0.00078 0.00000 -0.00155 -0.00142 -1.70024 D175 2.21286 0.00016 0.00000 0.00132 0.00082 2.21367 D176 -0.89544 -0.00039 0.00000 0.00476 0.00443 -0.89101 D177 -0.08327 0.00048 0.00000 0.02005 0.02021 -0.06306 D178 3.09162 -0.00007 0.00000 0.02349 0.02383 3.11545 D179 -2.84106 0.00010 0.00000 0.01885 0.01859 -2.82247 D180 0.33383 -0.00045 0.00000 0.02229 0.02220 0.35603 D181 0.13078 -0.00018 0.00000 -0.03457 -0.03474 0.09603 D182 -3.04037 0.00030 0.00000 -0.03749 -0.03780 -3.07818 Item Value Threshold Converged? Maximum Force 0.006757 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.146697 0.001800 NO RMS Displacement 0.025284 0.001200 NO Predicted change in Energy=-9.130950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.767434 -0.286168 -0.381574 2 6 0 -0.332802 0.156136 -0.115101 3 6 0 -2.027870 2.269930 -0.420155 4 6 0 -2.723680 0.928427 -0.596115 5 1 0 -1.746978 -0.878042 -1.290743 6 1 0 -2.125167 -0.938919 0.402543 7 1 0 -3.048346 0.918423 -1.631534 8 1 0 -3.605458 0.849820 0.032574 9 6 0 0.145029 1.321465 -0.657318 10 1 0 1.202447 1.488393 -0.719984 11 6 0 -0.720043 2.406440 -0.812166 12 1 0 -0.313173 3.382189 -0.990968 13 1 0 -2.659210 3.134735 -0.365046 14 1 0 0.356886 -0.610113 0.184111 15 6 0 -0.768319 3.257545 1.864732 16 6 0 -1.623205 2.052868 1.755330 17 6 0 -0.840362 0.944651 1.932789 18 6 0 0.553102 1.398411 2.177739 19 8 0 0.528394 2.794818 2.045788 20 1 0 -2.680787 2.126837 1.941792 21 1 0 -1.173795 -0.016851 2.243570 22 8 0 -1.034999 4.418773 1.802465 23 8 0 1.554773 0.796324 2.404571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524732 0.000000 3 C 2.569621 2.726617 0.000000 4 C 1.560665 2.558145 1.521428 0.000000 5 H 1.085045 2.109870 3.278194 2.167900 0.000000 6 H 1.081156 2.163256 3.314063 2.200572 1.736074 7 H 2.157353 3.202315 2.082157 1.085173 2.244322 8 H 2.200072 3.348623 2.170359 1.085800 2.861927 9 C 2.513569 1.371245 2.382713 2.896155 2.969638 10 H 3.476174 2.120798 3.337012 3.967793 3.824251 11 C 2.921058 2.387410 1.372123 2.499153 3.474401 12 H 3.992879 3.342895 2.122059 3.462283 4.505023 13 H 3.535268 3.787704 1.072155 2.219312 4.217994 14 H 2.222088 1.073469 3.787723 3.530686 2.583258 15 C 4.313006 3.705152 2.789725 3.912032 5.293192 16 C 3.171475 2.959940 2.223422 2.829259 4.228962 17 C 2.780405 2.252382 2.950065 3.153173 3.812521 18 C 3.843537 2.754123 3.764308 4.318848 4.743730 19 O 4.544820 3.517633 3.590386 4.586834 5.458906 20 H 3.472008 3.691545 2.454704 2.806955 4.511162 21 H 2.704870 2.510085 3.613066 3.370387 3.682603 22 O 5.238602 4.726544 3.247054 4.559314 6.175039 23 O 4.468943 3.212714 4.794364 5.227497 5.230718 6 7 8 9 10 6 H 0.000000 7 H 2.905072 0.000000 8 H 2.351111 1.756227 0.000000 9 C 3.374379 3.362912 3.842466 0.000000 10 H 4.269067 4.384636 4.908163 1.072346 0.000000 11 C 3.826399 2.882110 3.385598 1.396244 2.132434 12 H 4.888474 3.736528 4.277811 2.137254 2.440696 13 H 4.179600 2.582142 2.504860 3.352182 4.212935 14 H 2.513248 4.150733 4.225463 2.117517 2.436409 15 C 4.646434 4.784756 4.147686 3.308073 3.700618 16 C 3.321565 3.845626 2.888692 3.079363 3.798700 17 C 2.745945 4.192883 3.356421 2.796719 3.392039 18 C 3.973356 5.264159 4.711295 2.865309 2.970951 19 O 4.866460 5.462291 4.992472 3.102341 3.132186 20 H 3.475178 3.789990 2.476066 3.922911 4.751018 21 H 2.268193 4.405123 3.398913 3.456232 4.085944 22 O 5.643856 5.300789 4.741012 4.127507 4.467218 23 O 4.534440 6.123214 5.679543 3.411498 3.219618 11 12 13 14 15 11 C 0.000000 12 H 1.072193 0.000000 13 H 2.119127 2.440676 0.000000 14 H 3.354391 4.215242 4.839659 0.000000 15 C 2.809358 2.894429 2.926169 4.364556 0.000000 16 C 2.744586 3.320456 2.596101 3.671643 1.481231 17 C 3.112247 3.842899 3.658514 2.628416 2.315016 18 C 3.402433 3.837514 4.449666 2.836763 2.302282 19 O 3.142822 3.205484 4.011045 3.884432 1.388654 20 H 3.392194 3.972730 2.517504 4.450595 2.223055 21 H 3.926290 4.770365 4.352452 2.633689 3.321083 22 O 3.314359 3.065747 2.997485 5.463159 1.193083 23 O 4.256132 4.658927 5.558471 2.888501 3.427213 16 17 18 19 20 16 C 0.000000 17 C 1.368386 0.000000 18 C 2.311505 1.485813 0.000000 19 O 2.294392 2.304209 1.402845 0.000000 20 H 1.076438 2.187421 3.323299 3.279612 0.000000 21 H 2.173496 1.064071 2.233712 3.292726 2.637706 22 O 2.438383 3.482010 3.432999 2.267297 2.825066 23 O 3.478500 2.445660 1.190507 2.275117 4.463676 21 22 23 21 H 0.000000 22 O 4.459663 0.000000 23 O 2.851711 4.493505 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 -2.360591 0.851915 -0.479320 2 6 0 -1.213587 1.350050 0.393062 3 6 0 -1.287034 -1.370951 0.234329 4 6 0 -2.421225 -0.706686 -0.531898 5 1 0 -3.276601 1.221031 -0.029876 6 1 0 -2.309777 1.280511 -1.470592 7 1 0 -3.324111 -1.022765 -0.019562 8 1 0 -2.474542 -1.063261 -1.556092 9 6 0 -0.783737 0.607643 1.462816 10 1 0 -0.197738 1.068898 2.233385 11 6 0 -0.817629 -0.785922 1.383295 12 1 0 -0.260332 -1.366866 2.091478 13 1 0 -1.158055 -2.424568 0.083430 14 1 0 -1.015003 2.404666 0.366866 15 6 0 1.454485 -1.144300 -0.229638 16 6 0 0.350689 -0.672848 -1.097632 17 6 0 0.346545 0.695526 -1.093818 18 6 0 1.462539 1.157968 -0.228747 19 8 0 2.032014 -0.003985 0.313043 20 1 0 -0.031700 -1.312605 -1.874296 21 1 0 -0.072738 1.324592 -1.842635 22 8 0 1.833596 -2.244977 0.031577 23 8 0 1.851623 2.248461 0.048280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2351812 0.8963105 0.6712032 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 824.1078293510 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) = -605.609059076 A.U. after 13 cycles Convg = 0.7295D-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 0.004492574 0.001925138 -0.001094352 2 6 -0.004729155 -0.000668083 -0.000050121 3 6 0.001952449 -0.003078077 0.001462134 4 6 0.000807148 0.001655008 -0.000951900 5 1 -0.000471834 0.000204873 -0.000167789 6 1 0.000507888 0.000652046 0.000684527 7 1 -0.003786337 -0.001433134 0.001270419 8 1 0.002590451 0.001451870 -0.001869692 9 6 0.000834596 -0.001408094 0.001782567 10 1 0.000151563 -0.000971685 -0.000941237 11 6 -0.001499672 0.000267126 0.001460245 12 1 -0.000240391 -0.000059552 -0.000852629 13 1 -0.000109965 0.001340340 -0.000521399 14 1 0.000564136 0.000242103 -0.000023917 15 6 -0.000141830 0.000821911 0.000071353 16 6 -0.012931749 -0.000340674 0.002584600 17 6 0.004015428 0.004102627 0.001174559 18 6 -0.004798923 0.003048395 -0.003601872 19 8 0.003154847 -0.003696341 -0.000883199 20 1 0.007366363 -0.001074704 -0.002772897 21 1 0.001713264 -0.001240625 -0.000561249 22 8 0.000172435 -0.001882960 0.001381440 23 8 0.000386713 0.000142492 0.002420410 ------------------------------------------------------------------- Cartesian Forces: Max 0.012931749 RMS 0.002618097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005806921 RMS 0.000664318 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 17 18 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 --- -0.02613 -0.00015 0.00044 0.00409 0.00511 Eigenvalues --- 0.00633 0.00684 0.00732 0.00988 0.01066 Eigenvalues --- 0.01143 0.01214 0.01444 0.01514 0.01761 Eigenvalues --- 0.01836 0.01957 0.02154 0.02263 0.02335 Eigenvalues --- 0.02441 0.02735 0.02865 0.03235 0.03398 Eigenvalues --- 0.03481 0.03618 0.03735 0.03876 0.05429 Eigenvalues --- 0.05727 0.06544 0.06679 0.07825 0.09320 Eigenvalues --- 0.11356 0.12449 0.13375 0.13591 0.16304 Eigenvalues --- 0.17914 0.20243 0.21014 0.22453 0.24283 Eigenvalues --- 0.25305 0.25700 0.25917 0.27021 0.27910 Eigenvalues --- 0.28157 0.29139 0.29468 0.29901 0.37087 Eigenvalues --- 0.39879 0.40202 0.40473 0.40567 0.40654 Eigenvalues --- 0.41817 0.63675 0.67560 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R7 1 -0.33953 -0.29814 -0.23221 -0.21616 -0.21594 R15 R14 R9 R18 R22 1 -0.20392 -0.20180 -0.18858 -0.13626 -0.13608 RFO step: Lambda0=1.416640280D-06 Lambda=-1.99312749D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.03209046 RMS(Int)= 0.00110126 Iteration 2 RMS(Cart)= 0.00068718 RMS(Int)= 0.00063465 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00063465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88133 -0.00288 0.00000 -0.00455 -0.00413 2.87719 R2 2.94923 0.00040 0.00000 -0.00272 -0.00223 2.94700 R3 2.05044 0.00002 0.00000 0.00018 0.00018 2.05062 R4 2.04309 -0.00007 0.00000 0.00057 0.00057 2.04366 R5 2.59128 -0.00137 0.00000 -0.00250 -0.00175 2.58952 R6 2.02856 0.00033 0.00000 0.00065 0.00100 2.02956 R7 5.59348 -0.00020 0.00000 -0.01175 -0.01370 5.57978 R8 4.25639 0.00010 0.00000 -0.00770 -0.00807 4.24831 R9 4.74337 -0.00005 0.00000 -0.06352 -0.06288 4.68049 R10 2.87508 -0.00079 0.00000 -0.00313 -0.00206 2.87302 R11 2.59294 -0.00110 0.00000 -0.00285 -0.00213 2.59081 R12 2.02608 0.00128 0.00000 -0.00171 -0.00134 2.02474 R13 4.20166 0.00020 0.00000 -0.01167 -0.01231 4.18935 R14 5.57481 -0.00067 0.00000 0.00251 0.00072 5.57553 R15 4.63872 -0.00186 0.00000 -0.02455 -0.02406 4.61465 R16 2.05068 -0.00007 0.00000 -0.00023 -0.00023 2.05044 R17 2.05186 -0.00211 0.00000 -0.00297 -0.00229 2.04957 R18 5.34652 -0.00017 0.00000 -0.09077 -0.09164 5.25489 R19 5.45884 -0.00116 0.00000 -0.18624 -0.18617 5.27267 R20 2.02644 0.00005 0.00000 -0.00014 -0.00014 2.02631 R21 2.63852 0.00074 0.00000 -0.00469 -0.00386 2.63466 R22 5.28503 -0.00031 0.00000 -0.01403 -0.01446 5.27057 R23 2.02615 0.00000 0.00000 0.00009 0.00009 2.02624 R24 4.90592 0.00039 0.00000 -0.00117 -0.00037 4.90555 R25 4.96699 0.00016 0.00000 0.00396 0.00429 4.97127 R26 2.79912 -0.00023 0.00000 -0.00289 -0.00307 2.79606 R27 2.62418 0.00166 0.00000 0.00178 0.00191 2.62609 R28 2.25460 -0.00194 0.00000 -0.00039 -0.00039 2.25421 R29 2.58587 -0.00054 0.00000 0.00047 0.00119 2.58706 R30 2.03417 -0.00581 0.00000 -0.00474 -0.00342 2.03076 R31 2.80778 -0.00297 0.00000 0.00117 0.00122 2.80900 R32 2.01080 0.00050 0.00000 0.00144 0.00199 2.01279 R33 2.65099 -0.00321 0.00000 -0.00058 -0.00036 2.65063 R34 2.24973 0.00071 0.00000 -0.00170 -0.00170 2.24803 A1 1.95495 0.00132 0.00000 -0.00003 0.00038 1.95533 A2 1.86182 0.00012 0.00000 -0.00111 -0.00146 1.86036 A3 1.93876 -0.00101 0.00000 0.00004 0.00011 1.93888 A4 1.89747 -0.00072 0.00000 0.00691 0.00709 1.90456 A5 1.94640 -0.00019 0.00000 -0.00566 -0.00610 1.94030 A6 1.85939 0.00045 0.00000 0.00033 0.00042 1.85981 A7 2.10052 0.00006 0.00000 0.00087 0.00095 2.10146 A8 2.03327 0.00043 0.00000 -0.00403 -0.00391 2.02937 A9 1.45668 -0.00032 0.00000 -0.01897 -0.01912 1.43757 A10 1.61924 -0.00006 0.00000 0.00808 0.00774 1.62699 A11 1.39894 0.00003 0.00000 0.02619 0.02666 1.42560 A12 2.08627 -0.00051 0.00000 -0.00108 -0.00121 2.08507 A13 1.42752 0.00052 0.00000 0.01883 0.01877 1.44629 A14 2.14944 0.00033 0.00000 0.00373 0.00240 2.15184 A15 2.16683 -0.00014 0.00000 0.01147 0.01117 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2.26485 -0.00033 0.00000 -0.05429 -0.05498 2.20987 D166 1.93115 -0.00051 0.00000 -0.10976 -0.10969 1.82146 D167 -2.68931 0.00009 0.00000 -0.03726 -0.03732 -2.72663 D168 0.04707 -0.00001 0.00000 -0.03616 -0.03615 0.01092 D169 1.83879 -0.00009 0.00000 0.00371 0.00311 1.84191 D170 -1.26588 -0.00058 0.00000 -0.00512 -0.00574 -1.27163 D171 0.78739 0.00008 0.00000 -0.01497 -0.01438 0.77301 D172 -2.31728 -0.00041 0.00000 -0.02381 -0.02324 -2.34052 D173 1.40444 0.00027 0.00000 0.01977 0.01966 1.42409 D174 -1.70024 -0.00022 0.00000 0.01094 0.01080 -1.68944 D175 2.21367 -0.00007 0.00000 0.01083 0.01013 2.22380 D176 -0.89101 -0.00056 0.00000 0.00199 0.00127 -0.88973 D177 -0.06306 -0.00029 0.00000 -0.00607 -0.00574 -0.06880 D178 3.11545 -0.00078 0.00000 -0.01490 -0.01459 3.10085 D179 -2.82247 -0.00015 0.00000 -0.01171 -0.01145 -2.83392 D180 0.35603 -0.00065 0.00000 -0.02054 -0.02030 0.33573 D181 0.09603 0.00035 0.00000 0.02527 0.02481 0.12085 D182 -3.07818 0.00080 0.00000 0.03301 0.03259 -3.04559 Item Value Threshold Converged? Maximum Force 0.005807 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.209793 0.001800 NO RMS Displacement 0.032307 0.001200 NO Predicted change in Energy=-1.291442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785666 -0.276986 -0.383797 2 6 0 -0.343283 0.133447 -0.120708 3 6 0 -1.988972 2.281772 -0.423792 4 6 0 -2.718258 0.957148 -0.581728 5 1 0 -1.778730 -0.867011 -1.294485 6 1 0 -2.155236 -0.924107 0.399917 7 1 0 -3.094684 0.955664 -1.599387 8 1 0 -3.574254 0.902822 0.082088 9 6 0 0.160418 1.285387 -0.665766 10 1 0 1.221035 1.424835 -0.739384 11 6 0 -0.681057 2.386063 -0.821429 12 1 0 -0.254934 3.350849 -1.014570 13 1 0 -2.593840 3.164749 -0.373978 14 1 0 0.329371 -0.652251 0.168572 15 6 0 -0.831013 3.253929 1.882910 16 6 0 -1.634836 2.018967 1.748810 17 6 0 -0.812345 0.938858 1.925092 18 6 0 0.562274 1.446450 2.174741 19 8 0 0.486513 2.840455 2.038922 20 1 0 -2.698225 2.047668 1.901154 21 1 0 -1.101228 -0.039666 2.230917 22 8 0 -1.146017 4.404197 1.858155 23 8 0 1.581969 0.882852 2.415048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522544 0.000000 3 C 2.567134 2.723133 0.000000 4 C 1.559484 2.555686 1.520338 0.000000 5 H 1.085140 2.106935 3.273705 2.172163 0.000000 6 H 1.081460 2.161631 3.314181 2.195391 1.736667 7 H 2.170395 3.229976 2.088824 1.085048 2.268667 8 H 2.192725 3.327497 2.161142 1.084588 2.872485 9 C 2.511525 1.370317 2.381431 2.898548 2.964523 10 H 3.473167 2.120738 3.337376 3.970090 3.815663 11 C 2.916079 2.383146 1.370997 2.499888 3.465712 12 H 3.987757 3.340430 2.121045 3.461953 4.493401 13 H 3.535362 3.783906 1.071446 2.220842 4.215072 14 H 2.217953 1.073996 3.786040 3.527202 2.575023 15 C 4.303102 3.740290 2.758048 3.861519 5.289248 16 C 3.137223 2.952693 2.216907 2.780767 4.196572 17 C 2.785067 2.248111 2.950444 3.149124 3.815853 18 C 3.876748 2.795192 3.736173 4.312705 4.782042 19 O 4.555306 3.560963 3.536257 4.548099 5.476151 20 H 3.384935 3.646631 2.441970 2.711887 4.421870 21 H 2.713210 2.476810 3.636570 3.394023 3.684015 22 O 5.229626 4.774892 3.228397 4.506342 6.174553 23 O 4.529870 3.270820 4.771541 5.241959 5.302542 6 7 8 9 10 6 H 0.000000 7 H 2.900572 0.000000 8 H 2.335016 1.749325 0.000000 9 C 3.373396 3.402361 3.827978 0.000000 10 H 4.267873 4.425512 4.893067 1.072274 0.000000 11 C 3.823888 2.911504 3.374453 1.394203 2.132756 12 H 4.887451 3.760732 4.267713 2.135490 2.442077 13 H 4.184499 2.575370 2.507093 3.347101 4.208811 14 H 2.510119 4.175551 4.202858 2.116389 2.435926 15 C 4.626966 4.746853 4.036834 3.369546 3.799067 16 C 3.279027 3.804234 2.790176 3.096975 3.834071 17 C 2.756838 4.198965 3.320558 2.789067 3.386774 18 C 4.019254 5.278092 4.667504 2.873310 2.987735 19 O 4.882326 5.441939 4.906470 3.136863 3.203512 20 H 3.373425 3.688284 2.321012 3.916885 4.766651 21 H 2.290356 4.431228 3.409048 3.426118 4.044793 22 O 5.615676 5.257784 4.616316 4.219471 4.607250 23 O 4.614386 6.163771 5.659482 3.416761 3.220941 11 12 13 14 15 11 C 0.000000 12 H 1.072239 0.000000 13 H 2.113126 2.432175 0.000000 14 H 3.351481 4.214979 4.838286 0.000000 15 C 2.844139 2.955783 2.865144 4.420824 0.000000 16 C 2.765968 3.363675 2.595907 3.672965 1.479609 17 C 3.107252 3.843178 3.662518 2.630685 2.315530 18 C 3.377245 3.803455 4.405630 2.912646 2.300738 19 O 3.122707 3.183404 3.926299 3.965085 1.389667 20 H 3.405280 4.021119 2.536728 4.411093 2.223033 21 H 3.921418 4.769171 4.391087 2.583629 3.322934 22 O 3.386625 3.186868 2.935105 5.531648 1.192878 23 O 4.225602 4.607331 5.515714 2.995363 3.424567 16 17 18 19 20 16 C 0.000000 17 C 1.369016 0.000000 18 C 2.310084 1.486456 0.000000 19 O 2.293279 2.305659 1.402654 0.000000 20 H 1.074630 2.187825 3.326736 3.284821 0.000000 21 H 2.180628 1.065125 2.231353 3.294371 2.648793 22 O 2.437257 3.482010 3.430271 2.267845 2.822132 23 O 3.475984 2.444572 1.189608 2.274578 4.465528 21 22 23 21 H 0.000000 22 O 4.459695 0.000000 23 O 2.843323 4.489088 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 -2.378935 0.784502 -0.531849 2 6 0 -1.263164 1.362560 0.327828 3 6 0 -1.245025 -1.360432 0.307008 4 6 0 -2.378946 -0.774933 -0.519334 5 1 0 -3.312312 1.143395 -0.110504 6 1 0 -2.329628 1.166981 -1.542212 7 1 0 -3.290329 -1.124228 -0.045304 8 1 0 -2.366613 -1.167711 -1.530227 9 6 0 -0.826310 0.691888 1.440089 10 1 0 -0.275332 1.212550 2.198447 11 6 0 -0.816441 -0.702249 1.430726 12 1 0 -0.261816 -1.229434 2.181835 13 1 0 -1.077988 -2.415315 0.221471 14 1 0 -1.107718 2.422762 0.255189 15 6 0 1.453087 -1.148806 -0.224253 16 6 0 0.342826 -0.676055 -1.080448 17 6 0 0.348168 0.692919 -1.089632 18 6 0 1.468305 1.151880 -0.226961 19 8 0 2.022890 -0.009408 0.330967 20 1 0 -0.070663 -1.321415 -1.833685 21 1 0 -0.064279 1.327365 -1.839204 22 8 0 1.845397 -2.248701 0.019227 23 8 0 1.873623 2.240284 0.030449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340089 0.8936303 0.6710190 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 823.9489818989 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) = -605.609917063 A.U. after 13 cycles Convg = 0.4166D-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 0.003377285 0.002106711 -0.001327174 2 6 -0.002315839 -0.001748449 0.000966229 3 6 0.002043504 -0.003843989 0.000724819 4 6 -0.001561405 0.001887108 -0.000772598 5 1 -0.000761262 0.000541560 -0.000332217 6 1 0.000763541 0.000396401 0.000577846 7 1 -0.001821500 -0.002323726 0.000607807 8 1 0.001297758 0.000986186 -0.001981215 9 6 0.001396422 -0.001643093 0.001606171 10 1 0.000138954 -0.000834534 -0.000621052 11 6 -0.001370384 0.002153399 0.000966629 12 1 -0.000147761 0.000024755 -0.000502836 13 1 -0.001222541 0.001287410 -0.000006648 14 1 0.000536611 0.000494592 0.000057932 15 6 0.000239032 0.000606442 0.000356113 16 6 -0.010772115 0.000065785 0.001846512 17 6 0.003001064 0.002708899 0.000043515 18 6 -0.005427580 0.003469567 -0.003869333 19 8 0.002903322 -0.004114514 0.000138831 20 1 0.007044013 -0.000324013 -0.000753187 21 1 0.000945538 0.000057214 -0.000099616 22 8 0.000142016 -0.001404453 0.000547903 23 8 0.001571325 -0.000549257 0.001825567 ------------------------------------------------------------------- Cartesian Forces: Max 0.010772115 RMS 0.002310322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005234730 RMS 0.000614936 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 16 17 18 19 21 22 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 --- -0.02606 -0.00435 0.00080 0.00271 0.00532 Eigenvalues --- 0.00616 0.00691 0.00732 0.00982 0.01077 Eigenvalues --- 0.01140 0.01216 0.01441 0.01542 0.01768 Eigenvalues --- 0.01897 0.01965 0.02183 0.02314 0.02365 Eigenvalues --- 0.02494 0.02757 0.02902 0.03267 0.03485 Eigenvalues --- 0.03530 0.03718 0.03805 0.04258 0.05816 Eigenvalues --- 0.05881 0.06558 0.06795 0.08125 0.09419 Eigenvalues --- 0.11439 0.12523 0.13596 0.13866 0.16415 Eigenvalues --- 0.18018 0.20301 0.21103 0.22495 0.24461 Eigenvalues --- 0.25725 0.25866 0.26508 0.27053 0.27986 Eigenvalues --- 0.28412 0.29407 0.29718 0.30065 0.37225 Eigenvalues --- 0.39880 0.40205 0.40474 0.40570 0.40657 Eigenvalues --- 0.42024 0.63723 0.67606 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R7 1 -0.33755 -0.29910 -0.23221 -0.21643 -0.21460 R15 R14 R9 R18 R22 1 -0.20365 -0.20203 -0.18702 -0.13893 -0.13462 RFO step: Lambda0=2.193069356D-08 Lambda=-4.35500729D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02694437 RMS(Int)= 0.00123939 Iteration 2 RMS(Cart)= 0.00141662 RMS(Int)= 0.00043091 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00043090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87719 -0.00175 0.00000 -0.00017 -0.00010 2.87710 R2 2.94700 0.00027 0.00000 -0.00559 -0.00537 2.94162 R3 2.05062 -0.00002 0.00000 -0.00029 -0.00029 2.05033 R4 2.04366 -0.00008 0.00000 -0.00032 -0.00032 2.04334 R5 2.58952 -0.00094 0.00000 0.00122 0.00174 2.59127 R6 2.02956 -0.00001 0.00000 0.00217 0.00230 2.03186 R7 5.57978 0.00007 0.00000 -0.00668 -0.00736 5.57242 R8 4.24831 -0.00005 0.00000 -0.04229 -0.04235 4.20596 R9 4.68049 -0.00020 0.00000 -0.03258 -0.03229 4.64820 R10 2.87302 -0.00015 0.00000 -0.00759 -0.00781 2.86522 R11 2.59081 -0.00048 0.00000 0.00001 0.00013 2.59094 R12 2.02474 0.00153 0.00000 -0.00161 -0.00142 2.02332 R13 4.18935 0.00024 0.00000 0.00790 0.00788 4.19723 R14 5.57553 -0.00052 0.00000 -0.01965 -0.02019 5.55534 R15 4.61465 -0.00141 0.00000 0.04438 0.04426 4.65892 R16 2.05044 0.00007 0.00000 -0.00028 -0.00028 2.05016 R17 2.04957 -0.00149 0.00000 -0.00851 -0.00785 2.04173 R18 5.25489 0.00029 0.00000 0.00883 0.00867 5.26356 R19 5.27267 -0.00028 0.00000 -0.04058 -0.04089 5.23178 R20 2.02631 0.00007 0.00000 -0.00060 -0.00060 2.02571 R21 2.63466 0.00153 0.00000 -0.00874 -0.00832 2.62634 R22 5.27057 -0.00036 0.00000 -0.00774 -0.00759 5.26298 R23 2.02624 0.00005 0.00000 -0.00054 -0.00054 2.02570 R24 4.90555 0.00061 0.00000 0.01580 0.01577 4.92133 R25 4.97127 0.00006 0.00000 -0.03818 -0.03812 4.93316 R26 2.79606 -0.00008 0.00000 0.00187 0.00188 2.79794 R27 2.62609 0.00170 0.00000 -0.00445 -0.00381 2.62228 R28 2.25421 -0.00140 0.00000 0.00188 0.00188 2.25609 R29 2.58706 -0.00044 0.00000 0.01077 0.01093 2.59799 R30 2.03076 -0.00523 0.00000 -0.00772 -0.00729 2.02347 R31 2.80900 -0.00282 0.00000 -0.00941 -0.00973 2.79926 R32 2.01279 -0.00006 0.00000 -0.00200 -0.00189 2.01090 R33 2.65063 -0.00357 0.00000 0.00191 0.00211 2.65274 R34 2.24803 0.00198 0.00000 -0.00249 -0.00249 2.24554 A1 1.95533 0.00142 0.00000 -0.00810 -0.00826 1.94707 A2 1.86036 0.00025 0.00000 0.00106 0.00130 1.86166 A3 1.93888 -0.00116 0.00000 0.00515 0.00500 1.94387 A4 1.90456 -0.00090 0.00000 0.00511 0.00511 1.90967 A5 1.94030 -0.00013 0.00000 -0.00297 -0.00286 1.93745 A6 1.85981 0.00048 0.00000 0.00044 0.00039 1.86020 A7 2.10146 -0.00008 0.00000 -0.00147 -0.00159 2.09988 A8 2.02937 0.00054 0.00000 0.00616 0.00602 2.03539 A9 1.43757 -0.00043 0.00000 0.01909 0.01911 1.45668 A10 1.62699 -0.00019 0.00000 0.00593 0.00576 1.63275 A11 1.42560 0.00000 0.00000 -0.01179 -0.01184 1.41377 A12 2.08507 -0.00045 0.00000 -0.01210 -0.01199 2.07308 A13 1.44629 0.00042 0.00000 0.00044 0.00044 1.44673 A14 2.15184 0.00012 0.00000 0.01810 0.01774 2.16958 A15 2.17801 -0.00005 0.00000 -0.00070 -0.00106 2.17694 A16 1.45533 0.00009 0.00000 0.01492 0.01520 1.47054 A17 0.80878 -0.00017 0.00000 0.00171 0.00189 0.81067 A18 2.08721 0.00060 0.00000 0.00589 0.00609 2.09329 A19 2.03985 -0.00058 0.00000 -0.00715 -0.00724 2.03261 A20 1.44792 0.00039 0.00000 -0.01256 -0.01258 1.43535 A21 1.44653 0.00031 0.00000 0.02392 0.02380 1.47033 A22 2.08215 -0.00001 0.00000 -0.00085 -0.00088 2.08127 A23 1.71213 0.00015 0.00000 -0.00316 -0.00333 1.70880 A24 1.45562 0.00009 0.00000 0.00687 0.00702 1.46264 A25 2.16580 -0.00095 0.00000 -0.01180 -0.01256 2.15323 A26 2.16907 -0.00025 0.00000 0.01310 0.01276 2.18183 A27 1.44121 0.00041 0.00000 -0.00963 -0.00910 1.43211 A28 0.81514 -0.00093 0.00000 0.00361 0.00377 0.81891 A29 1.97084 -0.00142 0.00000 0.00345 0.00327 1.97410 A30 1.90225 -0.00048 0.00000 0.01450 0.01479 1.91704 A31 1.93334 0.00078 0.00000 0.00341 0.00363 1.93697 A32 1.53360 -0.00080 0.00000 0.01542 0.01524 1.54884 A33 1.83904 0.00162 0.00000 0.00014 0.00061 1.83964 A34 1.93761 0.00005 0.00000 -0.01282 -0.01308 1.92453 A35 1.87566 -0.00050 0.00000 -0.00887 -0.00961 1.86604 A36 2.74331 0.00159 0.00000 -0.00915 -0.01020 2.73311 A37 2.09464 0.00016 0.00000 0.00341 0.00373 2.09837 A38 2.07855 -0.00042 0.00000 -0.00264 -0.00285 2.07570 A39 2.07905 0.00030 0.00000 0.00419 0.00385 2.08291 A40 2.00967 0.00021 0.00000 0.02550 0.02549 2.03516 A41 1.56209 -0.00032 0.00000 0.00418 0.00402 1.56612 A42 2.07527 -0.00014 0.00000 -0.00368 -0.00379 2.07148 A43 2.09419 0.00006 0.00000 0.00216 0.00217 2.09635 A44 2.08358 0.00011 0.00000 0.00534 0.00529 2.08887 A45 1.85136 -0.00050 0.00000 0.00479 0.00251 1.85387 A46 2.29095 0.00007 0.00000 -0.00394 -0.00311 2.28783 A47 2.14076 0.00043 0.00000 -0.00031 0.00054 2.14129 A48 1.07591 -0.00014 0.00000 -0.00505 -0.00492 1.07099 A49 0.92221 0.00020 0.00000 -0.00374 -0.00367 0.91854 A50 1.23489 0.00002 0.00000 -0.00495 -0.00488 1.23001 A51 1.49642 0.00016 0.00000 -0.00711 -0.00694 1.48948 A52 1.93130 -0.00035 0.00000 -0.03561 -0.03555 1.89574 A53 2.14082 0.00010 0.00000 0.04872 0.04859 2.18942 A54 0.86449 -0.00026 0.00000 -0.00158 -0.00159 0.86290 A55 1.64753 0.00025 0.00000 0.00891 0.00921 1.65674 A56 0.84899 0.00000 0.00000 -0.00577 -0.00577 0.84322 A57 2.22223 0.00018 0.00000 0.00366 0.00323 2.22546 A58 1.61154 0.00021 0.00000 -0.02918 -0.02912 1.58242 A59 1.31137 0.00000 0.00000 0.04359 0.04358 1.35495 A60 0.96587 -0.00024 0.00000 -0.00365 -0.00368 0.96218 A61 2.44283 0.00010 0.00000 0.02514 0.02451 2.46735 A62 1.75068 0.00030 0.00000 -0.03565 -0.03557 1.71511 A63 0.93670 0.00021 0.00000 0.04801 0.04811 0.98481 A64 1.47707 0.00033 0.00000 0.02814 0.02858 1.50565 A65 2.31241 0.00006 0.00000 -0.01996 -0.02044 2.29198 A66 1.30630 0.00012 0.00000 0.00399 0.00446 1.31075 A67 1.89701 -0.00075 0.00000 -0.01239 -0.01289 1.88412 A68 2.09722 0.00052 0.00000 -0.00334 -0.00345 2.09377 A69 2.21096 0.00013 0.00000 0.00997 0.01041 2.22136 A70 1.07220 -0.00001 0.00000 0.00100 0.00109 1.07329 A71 1.65311 -0.00005 0.00000 -0.02521 -0.02462 1.62850 A72 0.85397 0.00022 0.00000 -0.00009 0.00001 0.85398 A73 1.48750 -0.00003 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D130 0.00431 0.00017 0.00000 -0.03308 -0.03321 -0.02890 D131 -1.88851 -0.00009 0.00000 -0.03688 -0.03638 -1.92489 D132 2.31791 0.00007 0.00000 -0.04434 -0.04440 2.27351 D133 -0.79243 0.00029 0.00000 0.07880 0.07847 -0.71395 D134 -1.86249 0.00031 0.00000 0.07655 0.07677 -1.78572 D135 -1.81125 0.00028 0.00000 0.10722 0.10748 -1.70377 D136 -2.26412 0.00064 0.00000 0.12131 0.12325 -2.14087 D137 -2.24776 -0.00005 0.00000 0.07054 0.07110 -2.17667 D138 0.07686 -0.00001 0.00000 0.05738 0.05743 0.13428 D139 2.83109 -0.00024 0.00000 0.04614 0.04627 2.87736 D140 2.33261 0.00025 0.00000 0.11669 0.11604 2.44866 D141 1.26255 0.00026 0.00000 0.11443 0.11434 1.37689 D142 1.31379 0.00024 0.00000 0.14511 0.14505 1.45883 D143 0.86091 0.00059 0.00000 0.15920 0.16082 1.02174 D144 0.87727 -0.00010 0.00000 0.10843 0.10867 0.98594 D145 -3.08129 -0.00005 0.00000 0.09527 0.09500 -2.98629 D146 -0.32705 -0.00029 0.00000 0.08403 0.08384 -0.24321 D147 -0.12351 -0.00006 0.00000 -0.11493 -0.11445 -0.23796 D148 3.03286 -0.00001 0.00000 -0.14871 -0.14805 2.88482 D149 0.93305 -0.00009 0.00000 0.01624 0.01610 0.94916 D150 0.54464 -0.00025 0.00000 0.04876 0.04941 0.59405 D151 2.27974 0.00003 0.00000 0.00375 0.00409 2.28383 D152 -1.26589 -0.00008 0.00000 0.01576 0.01598 -1.24992 D153 1.30195 -0.00042 0.00000 0.01694 0.01697 1.31892 D154 0.91355 -0.00059 0.00000 0.04946 0.05027 0.96382 D155 2.64864 -0.00030 0.00000 0.00445 0.00495 2.65360 D156 -0.89699 -0.00042 0.00000 0.01646 0.01684 -0.88015 D157 0.39649 -0.00036 0.00000 0.04889 0.04809 0.44458 D158 0.00808 -0.00053 0.00000 0.08141 0.08139 0.08947 D159 1.74318 -0.00024 0.00000 0.03640 0.03607 1.77925 D160 -1.80245 -0.00036 0.00000 0.04841 0.04796 -1.75450 D161 -1.35114 -0.00012 0.00000 0.03055 0.02996 -1.32118 D162 -1.73955 -0.00029 0.00000 0.06307 0.06327 -1.67628 D163 -0.00446 0.00000 0.00000 0.01806 0.01795 0.01350 D164 2.73310 -0.00012 0.00000 0.03007 0.02983 2.76293 D165 2.20987 0.00004 0.00000 0.04701 0.04672 2.25659 D166 1.82146 -0.00013 0.00000 0.07953 0.08003 1.90149 D167 -2.72663 0.00016 0.00000 0.03452 0.03471 -2.69192 D168 0.01092 0.00005 0.00000 0.04653 0.04660 0.05752 D169 1.84191 0.00013 0.00000 -0.08121 -0.08117 1.76074 D170 -1.27163 -0.00030 0.00000 -0.11523 -0.11550 -1.38712 D171 0.77301 0.00017 0.00000 -0.07153 -0.07124 0.70177 D172 -2.34052 -0.00025 0.00000 -0.10555 -0.10557 -2.44609 D173 1.42409 0.00033 0.00000 -0.09143 -0.09111 1.33299 D174 -1.68944 -0.00009 0.00000 -0.12545 -0.12544 -1.81487 D175 2.22380 0.00008 0.00000 -0.08290 -0.08278 2.14103 D176 -0.88973 -0.00034 0.00000 -0.11692 -0.11710 -1.00684 D177 -0.06880 -0.00017 0.00000 -0.08589 -0.08556 -0.15436 D178 3.10085 -0.00059 0.00000 -0.11991 -0.11989 2.98097 D179 -2.83392 0.00000 0.00000 -0.09118 -0.09090 -2.92482 D180 0.33573 -0.00042 0.00000 -0.12520 -0.12523 0.21050 D181 0.12085 0.00014 0.00000 0.12509 0.12427 0.24512 D182 -3.04559 0.00052 0.00000 0.15517 0.15467 -2.89092 Item Value Threshold Converged? Maximum Force 0.005235 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.214054 0.001800 NO RMS Displacement 0.026973 0.001200 NO Predicted change in Energy=-1.655738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766351 -0.283079 -0.390510 2 6 0 -0.336536 0.154836 -0.104425 3 6 0 -2.000974 2.269936 -0.431238 4 6 0 -2.712820 0.938946 -0.574857 5 1 0 -1.737431 -0.858785 -1.309706 6 1 0 -2.136336 -0.947449 0.378195 7 1 0 -3.123262 0.938551 -1.579121 8 1 0 -3.549494 0.886525 0.106735 9 6 0 0.158321 1.307383 -0.658545 10 1 0 1.216684 1.451572 -0.748942 11 6 0 -0.693582 2.392699 -0.825547 12 1 0 -0.284891 3.360386 -1.039169 13 1 0 -2.621597 3.141799 -0.398581 14 1 0 0.353285 -0.615322 0.190683 15 6 0 -0.796462 3.250035 1.866255 16 6 0 -1.642415 2.040601 1.748674 17 6 0 -0.835028 0.940720 1.917365 18 6 0 0.544904 1.418503 2.165921 19 8 0 0.515266 2.801242 1.925649 20 1 0 -2.696007 2.105356 1.928423 21 1 0 -1.151584 -0.032541 2.208761 22 8 0 -1.085582 4.406720 1.928084 23 8 0 1.530896 0.847458 2.503196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522493 0.000000 3 C 2.564097 2.711238 0.000000 4 C 1.556641 2.546146 1.516208 0.000000 5 H 1.084986 2.107756 3.260377 2.173298 0.000000 6 H 1.081288 2.165002 3.320403 2.190691 1.736662 7 H 2.178619 3.248812 2.085606 1.084900 2.285504 8 H 2.189708 3.301977 2.145031 1.080435 2.887210 9 C 2.511130 1.371239 2.375022 2.895893 2.951300 10 H 3.469292 2.123540 3.335263 3.966623 3.791966 11 C 2.915455 2.378136 1.371066 2.500713 3.449084 12 H 3.986266 3.339456 2.122169 3.460317 4.470399 13 H 3.530056 3.772264 1.070693 2.211776 4.197210 14 H 2.222843 1.075215 3.775452 3.521761 2.584867 15 C 4.303088 3.698022 2.773070 3.869443 5.277741 16 C 3.160848 2.948797 2.221076 2.785356 4.215348 17 C 2.773326 2.225700 2.939759 3.120461 3.803490 18 C 3.843517 2.743767 3.735193 4.284227 4.740788 19 O 4.481451 3.442416 3.488361 4.487896 5.379402 20 H 3.456346 3.674792 2.465392 2.761740 4.493382 21 H 2.682707 2.459724 3.604506 3.336131 3.661352 22 O 5.275750 4.771863 3.312128 4.575814 6.215604 23 O 4.530286 3.281267 4.807125 5.243273 5.303909 6 7 8 9 10 6 H 0.000000 7 H 2.891730 0.000000 8 H 2.331129 1.739681 0.000000 9 C 3.380021 3.428160 3.809286 0.000000 10 H 4.274165 4.448317 4.875235 1.071959 0.000000 11 C 3.832378 2.930147 3.360646 1.389798 2.130893 12 H 4.898389 3.770037 4.253318 2.134510 2.445921 13 H 4.190561 2.549439 2.490501 3.340749 4.208566 14 H 2.518667 4.199180 4.182616 2.110922 2.429075 15 C 4.650640 4.756844 4.032527 3.325676 3.758521 16 C 3.324246 3.805475 2.768539 3.094343 3.841808 17 C 2.761816 4.178688 3.263379 2.785048 3.402894 18 C 3.997842 5.264136 4.613821 2.852964 2.991456 19 O 4.845440 5.384414 4.847356 3.006174 3.076855 20 H 3.469302 3.721135 2.352134 3.933999 4.785903 21 H 2.271071 4.379335 3.318609 3.425301 4.069311 22 O 5.672157 5.336743 4.666899 4.224196 4.604324 23 O 4.602816 6.191510 5.617376 3.477370 3.322662 11 12 13 14 15 11 C 0.000000 12 H 1.071952 0.000000 13 H 2.112035 2.432762 0.000000 14 H 3.343179 4.210233 4.828366 0.000000 15 C 2.826907 2.952181 2.910723 4.366973 0.000000 16 C 2.766021 3.369982 2.604254 3.669344 1.480605 17 C 3.106737 3.859861 3.660625 2.610515 2.310202 18 C 3.381092 3.838239 4.424155 2.841607 2.289885 19 O 3.032705 3.121385 3.918920 3.835265 1.387650 20 H 3.417107 4.024324 2.548469 4.440723 2.218654 21 H 3.911340 4.776208 4.362981 2.583971 3.319447 22 O 3.434011 3.246616 3.061493 5.505435 1.193873 23 O 4.291457 4.707467 5.561251 2.978962 3.405095 16 17 18 19 20 16 C 0.000000 17 C 1.374798 0.000000 18 C 2.312026 1.481306 0.000000 19 O 2.294664 2.298891 1.403772 0.000000 20 H 1.070774 2.195391 3.321396 3.285808 0.000000 21 H 2.179567 1.064123 2.232809 3.299828 2.652251 22 O 2.437370 3.475061 3.412403 2.267219 2.808869 23 O 3.473154 2.439158 1.188288 2.276475 4.447401 21 22 23 21 H 0.000000 22 O 4.448615 0.000000 23 O 2.838449 4.454779 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 -2.373357 0.811815 -0.506267 2 6 0 -1.234933 1.342769 0.354004 3 6 0 -1.267358 -1.367003 0.270979 4 6 0 -2.381265 -0.744253 -0.547728 5 1 0 -3.294868 1.165304 -0.055647 6 1 0 -2.339281 1.226016 -1.504496 7 1 0 -3.302143 -1.119446 -0.113882 8 1 0 -2.343789 -1.104305 -1.565715 9 6 0 -0.813948 0.641524 1.454604 10 1 0 -0.274425 1.137739 2.236770 11 6 0 -0.829001 -0.747566 1.412891 12 1 0 -0.300071 -1.306809 2.158923 13 1 0 -1.128758 -2.423138 0.162572 14 1 0 -1.055741 2.402251 0.315582 15 6 0 1.453721 -1.132909 -0.209482 16 6 0 0.350451 -0.682561 -1.088216 17 6 0 0.337137 0.692153 -1.080930 18 6 0 1.443325 1.156950 -0.212265 19 8 0 1.936279 0.005176 0.420972 20 1 0 -0.020586 -1.330628 -1.855613 21 1 0 -0.092835 1.320455 -1.824380 22 8 0 1.919816 -2.217012 -0.028346 23 8 0 1.899387 2.237717 -0.022583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2407046 0.8933835 0.6745032 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 825.3824236756 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) = -605.609233860 A.U. after 14 cycles Convg = 0.6402D-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 0.003091353 0.002567528 -0.001755342 2 6 -0.000399124 -0.004261613 0.002641462 3 6 0.002315896 -0.001039164 0.003616107 4 6 -0.003077558 0.002382786 -0.000986198 5 1 -0.000727898 0.000735204 -0.000536276 6 1 0.001171737 0.000286280 0.000736658 7 1 -0.000506221 -0.003367147 -0.000217141 8 1 -0.001163923 -0.000367014 0.000182748 9 6 0.002088356 -0.001568217 -0.000614076 10 1 0.000205293 -0.000477105 0.000581413 11 6 -0.001349690 0.002847633 -0.001090864 12 1 0.000096786 0.000095016 -0.000097012 13 1 -0.001610799 0.001974298 -0.000184571 14 1 -0.000870782 -0.000043571 -0.000458805 15 6 -0.004262029 0.004028327 0.003017732 16 6 -0.002474986 0.000324514 -0.001831718 17 6 -0.000701461 0.002667429 -0.003419670 18 6 -0.006488872 0.003679681 -0.001505487 19 8 0.003405951 -0.004402961 0.004413870 20 1 0.003967707 -0.001487306 -0.000969161 21 1 0.001647918 -0.000156171 0.002549198 22 8 0.000717095 -0.002228229 -0.003212642 23 8 0.004925251 -0.002190197 -0.000860225 ------------------------------------------------------------------- Cartesian Forces: Max 0.006488872 RMS 0.002339437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004895134 RMS 0.000669913 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 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 --- -0.02596 -0.00064 0.00231 0.00508 0.00582 Eigenvalues --- 0.00666 0.00689 0.00747 0.00988 0.01083 Eigenvalues --- 0.01140 0.01217 0.01438 0.01540 0.01780 Eigenvalues --- 0.01896 0.01963 0.02181 0.02307 0.02361 Eigenvalues --- 0.02489 0.02745 0.02885 0.03267 0.03482 Eigenvalues --- 0.03534 0.03733 0.03822 0.04418 0.05795 Eigenvalues --- 0.05948 0.06557 0.06746 0.08145 0.09432 Eigenvalues --- 0.11426 0.12548 0.13531 0.13827 0.16441 Eigenvalues --- 0.18076 0.20048 0.20932 0.22475 0.24148 Eigenvalues --- 0.25655 0.25763 0.26535 0.26977 0.27833 Eigenvalues --- 0.28274 0.29253 0.29711 0.30047 0.37120 Eigenvalues --- 0.39878 0.40206 0.40473 0.40569 0.40656 Eigenvalues --- 0.41695 0.63748 0.67617 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R7 R24 1 -0.34009 -0.29797 -0.23341 -0.21564 -0.21551 R15 R14 R9 R18 R22 1 -0.20289 -0.20178 -0.18650 -0.13859 -0.13399 RFO step: Lambda0=2.726743742D-05 Lambda=-2.24112440D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03244363 RMS(Int)= 0.00192069 Iteration 2 RMS(Cart)= 0.00139076 RMS(Int)= 0.00094964 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00094961 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00094961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87710 -0.00197 0.00000 -0.01891 -0.01717 2.85993 R2 2.94162 0.00047 0.00000 0.00836 0.01017 2.95180 R3 2.05033 0.00004 0.00000 0.00001 0.00001 2.05033 R4 2.04334 -0.00005 0.00000 0.00079 0.00079 2.04413 R5 2.59127 0.00042 0.00000 0.00268 0.00282 2.59409 R6 2.03186 -0.00087 0.00000 -0.00627 -0.00611 2.02575 R7 5.57242 0.00060 0.00000 0.05649 0.05456 5.62698 R8 4.20596 -0.00013 0.00000 0.06103 0.06114 4.26710 R9 4.64820 0.00005 0.00000 0.06880 0.06868 4.71688 R10 2.86522 0.00135 0.00000 0.01018 0.01005 2.87527 R11 2.59094 0.00040 0.00000 -0.00079 -0.00097 2.58997 R12 2.02332 0.00174 0.00000 0.00944 0.00916 2.03248 R13 4.19723 -0.00028 0.00000 -0.01042 -0.01089 4.18633 R14 5.55534 -0.00009 0.00000 -0.01564 -0.01628 5.53905 R15 4.65892 -0.00141 0.00000 -0.04439 -0.04481 4.61411 R16 2.05016 0.00039 0.00000 0.00055 0.00055 2.05072 R17 2.04173 0.00020 0.00000 0.00856 0.00959 2.05131 R18 5.26356 0.00023 0.00000 -0.02992 -0.03134 5.23222 R19 5.23178 0.00045 0.00000 -0.11291 -0.11134 5.12044 R20 2.02571 0.00009 0.00000 0.00038 0.00038 2.02609 R21 2.62634 0.00235 0.00000 0.01955 0.01903 2.64536 R22 5.26298 0.00016 0.00000 0.01924 0.01882 5.28180 R23 2.02570 0.00014 0.00000 0.00046 0.00046 2.02615 R24 4.92133 0.00068 0.00000 -0.01533 -0.01414 4.90718 R25 4.93316 0.00009 0.00000 0.05367 0.05407 4.98723 R26 2.79794 -0.00013 0.00000 0.00520 0.00501 2.80295 R27 2.62228 0.00342 0.00000 0.01796 0.01837 2.64065 R28 2.25609 -0.00250 0.00000 -0.00795 -0.00795 2.24814 R29 2.59799 0.00010 0.00000 -0.00943 -0.01031 2.58769 R30 2.02347 -0.00297 0.00000 -0.00697 -0.00551 2.01796 R31 2.79926 -0.00142 0.00000 0.00188 0.00177 2.80103 R32 2.01090 0.00044 0.00000 0.00100 0.00096 2.01186 R33 2.65274 -0.00304 0.00000 -0.01377 -0.01338 2.63937 R34 2.24554 0.00490 0.00000 0.01040 0.01040 2.25593 A1 1.94707 0.00177 0.00000 0.02410 0.02248 1.96956 A2 1.86166 0.00017 0.00000 0.00569 0.00618 1.86785 A3 1.94387 -0.00153 0.00000 -0.01949 -0.01886 1.92501 A4 1.90967 -0.00101 0.00000 -0.02079 -0.02022 1.88945 A5 1.93745 -0.00007 0.00000 0.00347 0.00394 1.94139 A6 1.86020 0.00062 0.00000 0.00585 0.00553 1.86573 A7 2.09988 -0.00033 0.00000 -0.01470 -0.01494 2.08494 A8 2.03539 0.00046 0.00000 0.00757 0.00843 2.04382 A9 1.45668 -0.00053 0.00000 0.01147 0.01054 1.46722 A10 1.63275 -0.00032 0.00000 0.00291 0.00230 1.63505 A11 1.41377 0.00002 0.00000 0.01338 0.01297 1.42673 A12 2.07308 -0.00015 0.00000 0.01275 0.01227 2.08535 A13 1.44673 0.00015 0.00000 -0.02321 -0.02317 1.42356 A14 2.16958 0.00010 0.00000 -0.02431 -0.02438 2.14520 A15 2.17694 0.00031 0.00000 -0.00783 -0.00767 2.16927 A16 1.47054 0.00013 0.00000 0.00048 0.00059 1.47113 A17 0.81067 0.00007 0.00000 -0.00551 -0.00545 0.80522 A18 2.09329 0.00030 0.00000 0.01446 0.01437 2.10767 A19 2.03261 -0.00016 0.00000 -0.00473 -0.00479 2.02782 A20 1.43535 -0.00005 0.00000 -0.01961 -0.01997 1.41537 A21 1.47033 -0.00006 0.00000 -0.01101 -0.01141 1.45891 A22 2.08127 -0.00018 0.00000 -0.00152 -0.00165 2.07962 A23 1.70880 0.00026 0.00000 -0.00154 -0.00206 1.70674 A24 1.46264 0.00025 0.00000 0.01172 0.01148 1.47412 A25 2.15323 -0.00029 0.00000 0.00030 0.00007 2.15331 A26 2.18183 0.00002 0.00000 -0.00675 -0.00609 2.17574 A27 1.43211 0.00041 0.00000 -0.01164 -0.01085 1.42126 A28 0.81891 -0.00050 0.00000 -0.00174 -0.00166 0.81724 A29 1.97410 -0.00130 0.00000 -0.01525 -0.01691 1.95719 A30 1.91704 -0.00090 0.00000 -0.03455 -0.03601 1.88103 A31 1.93697 0.00039 0.00000 0.00180 0.00260 1.93957 A32 1.54884 -0.00080 0.00000 0.03673 0.03572 1.58456 A33 1.83964 0.00199 0.00000 0.05828 0.05714 1.89678 A34 1.92453 0.00026 0.00000 0.00946 0.00947 1.93400 A35 1.86604 -0.00033 0.00000 -0.01812 -0.01520 1.85084 A36 2.73311 0.00193 0.00000 0.04181 0.03713 2.77024 A37 2.09837 -0.00013 0.00000 -0.00337 -0.00287 2.09550 A38 2.07570 -0.00012 0.00000 0.00160 0.00118 2.07688 A39 2.08291 0.00020 0.00000 0.00160 0.00153 2.08444 A40 2.03516 0.00003 0.00000 -0.01332 -0.01329 2.02186 A41 1.56612 -0.00022 0.00000 -0.00494 -0.00520 1.56092 A42 2.07148 -0.00042 0.00000 0.00237 0.00251 2.07399 A43 2.09635 0.00025 0.00000 -0.00288 -0.00302 2.09333 A44 2.08887 0.00013 0.00000 -0.00351 -0.00358 2.08529 A45 1.85387 -0.00110 0.00000 -0.00215 -0.00372 1.85015 A46 2.28783 0.00050 0.00000 0.00504 0.00564 2.29347 A47 2.14129 0.00060 0.00000 -0.00236 -0.00176 2.13953 A48 1.07099 0.00030 0.00000 -0.00169 -0.00151 1.06948 A49 0.91854 0.00026 0.00000 0.00302 0.00319 0.92174 A50 1.23001 0.00019 0.00000 -0.00092 -0.00115 1.22887 A51 1.48948 0.00062 0.00000 0.00219 0.00214 1.49162 A52 1.89574 0.00006 0.00000 -0.00507 -0.00489 1.89085 A53 2.18942 -0.00005 0.00000 -0.00150 -0.00181 2.18761 A54 0.86290 0.00036 0.00000 0.02428 0.02427 0.88716 A55 1.65674 0.00003 0.00000 0.02383 0.02392 1.68066 A56 0.84322 0.00044 0.00000 0.00653 0.00652 0.84974 A57 2.22546 0.00032 0.00000 0.02946 0.02967 2.25513 A58 1.58242 0.00001 0.00000 -0.01353 -0.01364 1.56878 A59 1.35495 -0.00021 0.00000 -0.01586 -0.01607 1.33888 A60 0.96218 0.00045 0.00000 0.02745 0.02760 0.98978 A61 2.46735 0.00040 0.00000 0.05474 0.05491 2.52226 A62 1.71511 -0.00006 0.00000 -0.03825 -0.03915 1.67597 A63 0.98481 -0.00021 0.00000 -0.01235 -0.01115 0.97366 A64 1.50565 -0.00005 0.00000 0.02756 0.02762 1.53328 A65 2.29198 0.00037 0.00000 0.00406 0.00379 2.29577 A66 1.31075 -0.00007 0.00000 -0.02258 -0.02273 1.28803 A67 1.88412 -0.00016 0.00000 0.00330 0.00353 1.88764 A68 2.09377 0.00023 0.00000 0.00748 0.00750 2.10127 A69 2.22136 -0.00013 0.00000 -0.01128 -0.01165 2.20972 A70 1.07329 0.00041 0.00000 0.00542 0.00522 1.07851 A71 1.62850 -0.00028 0.00000 -0.01442 -0.01395 1.61455 A72 0.85398 0.00037 0.00000 0.00401 0.00400 0.85799 A73 1.49234 0.00018 0.00000 -0.00071 -0.00085 1.49149 A74 1.93659 0.00022 0.00000 0.02254 0.02252 1.95911 A75 2.11102 0.00052 0.00000 0.00875 0.00863 2.11965 A76 0.80148 -0.00013 0.00000 -0.00299 -0.00306 0.79842 A77 1.56145 0.00037 0.00000 -0.00786 -0.00836 1.55308 A78 1.34946 -0.00018 0.00000 0.00109 0.00145 1.35091 A79 2.07121 0.00005 0.00000 0.00732 0.00715 2.07836 A80 2.29567 0.00013 0.00000 -0.00284 -0.00371 2.29196 A81 1.44969 -0.00028 0.00000 -0.02021 -0.01961 1.43008 A82 1.34012 -0.00007 0.00000 0.00616 0.00609 1.34621 A83 1.88560 0.00052 0.00000 0.00638 0.00606 1.89166 A84 2.20262 0.00021 0.00000 0.02802 0.02817 2.23079 A85 2.12489 -0.00081 0.00000 -0.03656 -0.03634 2.08855 A86 1.84348 0.00074 0.00000 0.00612 0.00487 1.84835 A87 2.29909 0.00035 0.00000 -0.00360 -0.00297 2.29612 A88 2.14059 -0.00109 0.00000 -0.00250 -0.00188 2.13872 A89 1.92395 0.00018 0.00000 0.01001 0.00877 1.93272 D1 -0.57506 -0.00007 0.00000 -0.05474 -0.05471 -0.62977 D2 2.97725 0.00003 0.00000 -0.07260 -0.07303 2.90422 D3 0.78283 -0.00014 0.00000 -0.07148 -0.07193 0.71090 D4 1.20902 -0.00032 0.00000 -0.07623 -0.07660 1.13241 D5 1.60038 -0.00001 0.00000 -0.07843 -0.07865 1.52173 D6 1.50941 -0.00019 0.00000 -0.06280 -0.06259 1.44682 D7 -1.22146 -0.00008 0.00000 -0.08067 -0.08091 -1.30238 D8 2.86731 -0.00026 0.00000 -0.07954 -0.07981 2.78749 D9 -2.98970 -0.00044 0.00000 -0.08430 -0.08449 -3.07418 D10 -2.59834 -0.00013 0.00000 -0.08650 -0.08653 -2.68487 D11 -2.75064 -0.00015 0.00000 -0.06270 -0.06232 -2.81296 D12 0.80168 -0.00005 0.00000 -0.08057 -0.08065 0.72103 D13 -1.39274 -0.00022 0.00000 -0.07944 -0.07955 -1.47229 D14 -0.96656 -0.00040 0.00000 -0.08420 -0.08422 -1.05078 D15 -0.57520 -0.00009 0.00000 -0.08640 -0.08627 -0.66146 D16 0.00177 0.00005 0.00000 0.09588 0.09592 0.09769 D17 2.05163 0.00113 0.00000 0.13639 0.13295 2.18458 D18 -2.17187 0.00039 0.00000 0.09351 0.09417 -2.07770 D19 -0.83605 0.00014 0.00000 0.06144 0.06337 -0.77267 D20 -2.05403 -0.00060 0.00000 0.08738 0.08772 -1.96632 D21 -0.00417 0.00048 0.00000 0.12789 0.12475 0.12058 D22 2.05552 -0.00026 0.00000 0.08501 0.08597 2.14149 D23 -2.89184 -0.00051 0.00000 0.05294 0.05517 -2.83668 D24 2.18093 -0.00069 0.00000 0.09092 0.09102 2.27195 D25 -2.05239 0.00039 0.00000 0.13143 0.12805 -1.92434 D26 0.00729 -0.00035 0.00000 0.08855 0.08927 0.09657 D27 1.34312 -0.00060 0.00000 0.05648 0.05847 1.40159 D28 -2.77359 -0.00037 0.00000 -0.01902 -0.01958 -2.79318 D29 0.61350 -0.00016 0.00000 -0.01851 -0.01908 0.59442 D30 -0.05144 -0.00033 0.00000 -0.00216 -0.00192 -0.05336 D31 -2.94754 -0.00013 0.00000 -0.00165 -0.00141 -2.94895 D32 2.14612 0.00009 0.00000 -0.02183 -0.02166 2.12445 D33 -0.74998 0.00029 0.00000 -0.02132 -0.02116 -0.77114 D34 1.75817 -0.00021 0.00000 -0.00861 -0.00892 1.74925 D35 -1.13793 0.00000 0.00000 -0.00810 -0.00841 -1.14634 D36 -1.14407 0.00026 0.00000 0.02959 0.02999 -1.11407 D37 -0.47944 0.00048 0.00000 0.03907 0.03955 -0.43988 D38 -0.20734 0.00058 0.00000 0.05772 0.05822 -0.14912 D39 -1.15974 0.00030 0.00000 0.02927 0.02962 -1.13012 D40 -2.63401 0.00014 0.00000 -0.00133 -0.00091 -2.63493 D41 0.02701 0.00072 0.00000 0.00260 0.00281 0.02983 D42 0.98094 0.00001 0.00000 0.01687 0.01709 0.99803 D43 1.64557 0.00022 0.00000 0.02635 0.02665 1.67223 D44 1.91766 0.00032 0.00000 0.04500 0.04532 1.96299 D45 0.96526 0.00004 0.00000 0.01655 0.01672 0.98199 D46 -0.50901 -0.00011 0.00000 -0.01405 -0.01381 -0.52282 D47 2.15202 0.00047 0.00000 -0.01012 -0.01009 2.14193 D48 3.07982 0.00001 0.00000 0.01376 0.01384 3.09366 D49 -2.53874 0.00023 0.00000 0.02324 0.02340 -2.51534 D50 -2.26664 0.00032 0.00000 0.04189 0.04207 -2.22457 D51 3.06414 0.00004 0.00000 0.01344 0.01347 3.07761 D52 1.58987 -0.00011 0.00000 -0.01715 -0.01707 1.57280 D53 -2.03229 0.00047 0.00000 -0.01323 -0.01334 -2.04563 D54 -2.60642 -0.00027 0.00000 0.02189 0.02201 -2.58441 D55 -1.94179 -0.00005 0.00000 0.03137 0.03157 -1.91021 D56 -1.66969 0.00004 0.00000 0.05002 0.05024 -1.61945 D57 -2.62210 -0.00024 0.00000 0.02157 0.02164 -2.60045 D58 2.18682 -0.00039 0.00000 -0.00902 -0.00889 2.17793 D59 -1.43534 0.00019 0.00000 -0.00510 -0.00517 -1.44051 D60 -1.14411 0.00049 0.00000 0.01615 0.01676 -1.12735 D61 -3.10074 0.00014 0.00000 -0.01701 -0.01611 -3.11685 D62 0.56941 0.00026 0.00000 -0.07889 -0.07842 0.49099 D63 -1.52531 0.00080 0.00000 -0.06595 -0.06136 -1.58667 D64 2.74980 0.00000 0.00000 -0.08056 -0.08035 2.66945 D65 -2.98396 0.00010 0.00000 -0.05832 -0.05794 -3.04190 D66 1.20451 0.00064 0.00000 -0.04538 -0.04087 1.16363 D67 -0.80357 -0.00016 0.00000 -0.06000 -0.05986 -0.86343 D68 -0.79574 0.00007 0.00000 -0.07691 -0.07561 -0.87134 D69 -2.89046 0.00061 0.00000 -0.06397 -0.05854 -2.94900 D70 1.38465 -0.00019 0.00000 -0.07859 -0.07753 1.30712 D71 -1.62001 0.00056 0.00000 -0.07640 -0.07527 -1.69528 D72 2.56846 0.00110 0.00000 -0.06346 -0.05821 2.51025 D73 0.56038 0.00030 0.00000 -0.07807 -0.07720 0.48318 D74 -0.60353 -0.00018 0.00000 0.00747 0.00834 -0.59519 D75 2.78401 -0.00004 0.00000 0.02629 0.02679 2.81080 D76 2.96124 -0.00002 0.00000 -0.01307 -0.01217 2.94908 D77 0.06560 0.00012 0.00000 0.00575 0.00629 0.07188 D78 1.13911 -0.00013 0.00000 -0.00414 -0.00415 1.13495 D79 -1.75654 0.00001 0.00000 0.01467 0.01430 -1.74224 D80 0.74619 -0.00015 0.00000 -0.01192 -0.01163 0.73457 D81 -2.14945 -0.00001 0.00000 0.00690 0.00683 -2.14262 D82 1.21037 -0.00025 0.00000 0.00398 0.00399 1.21436 D83 -1.68528 -0.00011 0.00000 0.02280 0.02245 -1.66283 D84 -0.98610 -0.00023 0.00000 -0.00314 -0.00299 -0.98909 D85 -2.52300 -0.00007 0.00000 0.00931 0.00986 -2.51314 D86 0.90838 -0.00021 0.00000 -0.02182 -0.02146 0.88692 D87 1.15048 0.00008 0.00000 0.02503 0.02482 1.17530 D88 1.71412 0.00000 0.00000 0.02234 0.02229 1.73641 D89 1.17287 0.00006 0.00000 0.02157 0.02147 1.19434 D90 2.58310 -0.00020 0.00000 -0.00373 -0.00355 2.57955 D91 -0.07792 0.00017 0.00000 0.01711 0.01715 -0.06077 D92 -0.96883 -0.00018 0.00000 0.00865 0.00845 -0.96037 D93 -0.40518 -0.00026 0.00000 0.00596 0.00592 -0.39926 D94 -0.94644 -0.00020 0.00000 0.00519 0.00510 -0.94133 D95 0.46379 -0.00046 0.00000 -0.02011 -0.01992 0.44387 D96 -2.19723 -0.00009 0.00000 0.00073 0.00078 -2.19644 D97 -3.09113 -0.00015 0.00000 0.00376 0.00375 -3.08738 D98 -2.52749 -0.00023 0.00000 0.00107 0.00122 -2.52627 D99 -3.06874 -0.00017 0.00000 0.00030 0.00040 -3.06834 D100 -1.65851 -0.00043 0.00000 -0.02501 -0.02462 -1.68314 D101 1.96365 -0.00006 0.00000 -0.00416 -0.00392 1.95973 D102 2.71013 0.00010 0.00000 0.02843 0.02801 2.73814 D103 -3.00941 0.00002 0.00000 0.02574 0.02548 -2.98393 D104 2.73252 0.00008 0.00000 0.02497 0.02466 2.75718 D105 -2.14043 -0.00018 0.00000 -0.00034 -0.00036 -2.14079 D106 1.48173 0.00019 0.00000 0.02051 0.02034 1.50207 D107 0.46490 -0.00091 0.00000 -0.04216 -0.04200 0.42290 D108 2.61007 -0.00073 0.00000 -0.05217 -0.05224 2.55783 D109 1.95578 -0.00087 0.00000 -0.07168 -0.07161 1.88416 D110 -0.02380 -0.00078 0.00000 -0.07477 -0.07485 -0.09865 D111 -2.26019 -0.00068 0.00000 -0.06923 -0.06938 -2.32957 D112 -2.03960 -0.00021 0.00000 -0.17517 -0.17729 -2.21690 D113 0.10557 -0.00003 0.00000 -0.18518 -0.18754 -0.08197 D114 -0.54873 -0.00017 0.00000 -0.20469 -0.20691 -0.75563 D115 -2.52831 -0.00008 0.00000 -0.20778 -0.21014 -2.73845 D116 1.51850 0.00002 0.00000 -0.20224 -0.20468 1.31382 D117 -0.00189 -0.00003 0.00000 0.03571 0.03554 0.03365 D118 2.89484 -0.00014 0.00000 0.01706 0.01725 2.91208 D119 -2.90019 0.00023 0.00000 0.03693 0.03667 -2.86352 D120 -0.00347 0.00011 0.00000 0.01828 0.01838 0.01491 D121 -0.79288 0.00018 0.00000 0.01834 0.01796 -0.77493 D122 2.10384 0.00007 0.00000 -0.00031 -0.00033 2.10350 D123 2.54499 0.00006 0.00000 -0.01388 -0.01379 2.53121 D124 -1.39319 0.00002 0.00000 -0.01808 -0.01817 -1.41136 D125 2.11914 0.00029 0.00000 -0.03864 -0.03849 2.08065 D126 0.22315 -0.00017 0.00000 -0.04700 -0.04661 0.17654 D127 -1.86163 0.00085 0.00000 -0.00621 -0.00611 -1.86774 D128 0.39695 -0.00004 0.00000 -0.00853 -0.00841 0.38854 D129 2.74196 -0.00009 0.00000 -0.01274 -0.01280 2.72916 D130 -0.02890 0.00019 0.00000 -0.03329 -0.03311 -0.06201 D131 -1.92489 -0.00027 0.00000 -0.04165 -0.04124 -1.96612 D132 2.27351 0.00074 0.00000 -0.00086 -0.00074 2.27278 D133 -0.71395 -0.00016 0.00000 -0.05304 -0.05330 -0.76725 D134 -1.78572 -0.00048 0.00000 -0.05971 -0.05986 -1.84558 D135 -1.70377 -0.00050 0.00000 -0.05034 -0.05024 -1.75401 D136 -2.14087 -0.00060 0.00000 -0.05410 -0.05308 -2.19396 D137 -2.17667 -0.00079 0.00000 -0.06541 -0.06540 -2.24207 D138 0.13428 -0.00045 0.00000 -0.04993 -0.04954 0.08475 D139 2.87736 -0.00061 0.00000 -0.05407 -0.05404 2.82332 D140 2.44866 -0.00030 0.00000 -0.08189 -0.08230 2.36635 D141 1.37689 -0.00062 0.00000 -0.08856 -0.08886 1.28802 D142 1.45883 -0.00064 0.00000 -0.07919 -0.07924 1.37959 D143 1.02174 -0.00074 0.00000 -0.08295 -0.08209 0.93965 D144 0.98594 -0.00093 0.00000 -0.09426 -0.09441 0.89154 D145 -2.98629 -0.00059 0.00000 -0.07878 -0.07854 -3.06483 D146 -0.24321 -0.00075 0.00000 -0.08292 -0.08304 -0.32626 D147 -0.23796 0.00064 0.00000 0.08392 0.08402 -0.15394 D148 2.88482 0.00077 0.00000 0.10986 0.10995 2.99476 D149 0.94916 0.00026 0.00000 0.02689 0.02685 0.97601 D150 0.59405 0.00000 0.00000 0.04850 0.04841 0.64246 D151 2.28383 0.00015 0.00000 0.02483 0.02496 2.30879 D152 -1.24992 -0.00025 0.00000 0.00953 0.00962 -1.24029 D153 1.31892 0.00030 0.00000 0.04224 0.04145 1.36037 D154 0.96382 0.00004 0.00000 0.06385 0.06301 1.02683 D155 2.65360 0.00018 0.00000 0.04018 0.03956 2.69315 D156 -0.88015 -0.00021 0.00000 0.02488 0.02422 -0.85593 D157 0.44458 -0.00009 0.00000 0.04414 0.04450 0.48907 D158 0.08947 -0.00035 0.00000 0.06575 0.06606 0.15553 D159 1.77925 -0.00020 0.00000 0.04208 0.04260 1.82186 D160 -1.75450 -0.00060 0.00000 0.02679 0.02727 -1.72723 D161 -1.32118 -0.00005 0.00000 -0.00030 -0.00058 -1.32176 D162 -1.67628 -0.00031 0.00000 0.02131 0.02098 -1.65531 D163 0.01350 -0.00016 0.00000 -0.00237 -0.00248 0.01102 D164 2.76293 -0.00056 0.00000 -0.01766 -0.01781 2.74512 D165 2.25659 0.00002 0.00000 -0.00173 -0.00174 2.25485 D166 1.90149 -0.00024 0.00000 0.01988 0.01982 1.92131 D167 -2.69192 -0.00009 0.00000 -0.00379 -0.00363 -2.69555 D168 0.05752 -0.00049 0.00000 -0.01908 -0.01897 0.03855 D169 1.76074 0.00065 0.00000 0.05166 0.05136 1.81210 D170 -1.38712 0.00076 0.00000 0.05649 0.05602 -1.33110 D171 0.70177 0.00035 0.00000 0.05503 0.05535 0.75712 D172 -2.44609 0.00047 0.00000 0.05985 0.06001 -2.38609 D173 1.33299 0.00049 0.00000 0.04129 0.04146 1.37445 D174 -1.81487 0.00061 0.00000 0.04612 0.04612 -1.76876 D175 2.14103 0.00040 0.00000 0.04222 0.04198 2.18301 D176 -1.00684 0.00052 0.00000 0.04705 0.04664 -0.96019 D177 -0.15436 0.00029 0.00000 0.05103 0.05155 -0.10281 D178 2.98097 0.00040 0.00000 0.05586 0.05621 3.03717 D179 -2.92482 0.00041 0.00000 0.04864 0.04902 -2.87581 D180 0.21050 0.00052 0.00000 0.05347 0.05368 0.26418 D181 0.24512 -0.00060 0.00000 -0.08454 -0.08486 0.16026 D182 -2.89092 -0.00070 0.00000 -0.08880 -0.08898 -2.97990 Item Value Threshold Converged? Maximum Force 0.004895 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.176235 0.001800 NO RMS Displacement 0.032951 0.001200 NO Predicted change in Energy=-1.720041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740033 -0.278193 -0.429305 2 6 0 -0.322839 0.148280 -0.112935 3 6 0 -2.008328 2.266243 -0.440383 4 6 0 -2.725850 0.928297 -0.540937 5 1 0 -1.712649 -0.784644 -1.388451 6 1 0 -2.085671 -1.000532 0.297919 7 1 0 -3.214998 0.868073 -1.507762 8 1 0 -3.516029 0.857809 0.199995 9 6 0 0.167635 1.312487 -0.650007 10 1 0 1.226142 1.472016 -0.710345 11 6 0 -0.702569 2.392941 -0.837061 12 1 0 -0.300321 3.363328 -1.051877 13 1 0 -2.634919 3.140003 -0.413605 14 1 0 0.359521 -0.617444 0.198819 15 6 0 -0.775614 3.268916 1.862501 16 6 0 -1.643487 2.072730 1.736094 17 6 0 -0.866807 0.960479 1.922560 18 6 0 0.523082 1.400396 2.190378 19 8 0 0.526915 2.785766 2.012934 20 1 0 -2.695992 2.149157 1.899534 21 1 0 -1.179783 -0.010809 2.226014 22 8 0 -1.029848 4.430956 1.844367 23 8 0 1.501445 0.789835 2.498850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513409 0.000000 3 C 2.558565 2.726510 0.000000 4 C 1.562023 2.562435 1.521528 0.000000 5 H 1.084991 2.104486 3.208452 2.163105 0.000000 6 H 1.081709 2.143862 3.350058 2.198611 1.740574 7 H 2.156970 3.290627 2.133126 1.085193 2.236686 8 H 2.200154 3.286003 2.160308 1.085509 2.910840 9 C 2.493626 1.372731 2.385038 2.920917 2.911825 10 H 3.455490 2.123328 3.341477 3.992815 3.766808 11 C 2.894400 2.388944 1.370551 2.515261 3.379547 12 H 3.964977 3.349426 2.120096 3.474712 4.394727 13 H 3.533430 3.792957 1.075542 2.217233 4.147741 14 H 2.217602 1.071979 3.785622 3.529316 2.615583 15 C 4.331796 3.720983 2.797895 3.880519 5.279969 16 C 3.197673 2.977671 2.215313 2.768773 4.234637 17 C 2.797874 2.258053 2.931141 3.086405 3.837147 18 C 3.847349 2.754746 3.752151 4.270658 4.751938 19 O 4.526746 3.492525 3.565968 4.533534 5.415985 20 H 3.497052 3.699378 2.441681 2.728972 4.514975 21 H 2.726920 2.496065 3.602933 3.305792 3.734585 22 O 5.277313 4.761534 3.295981 4.564506 6.174125 23 O 4.496882 3.249773 4.810132 5.208598 5.283984 6 7 8 9 10 6 H 0.000000 7 H 2.833293 0.000000 8 H 2.347113 1.734115 0.000000 9 C 3.365414 3.517877 3.807705 0.000000 10 H 4.254198 4.552401 4.867664 1.072160 0.000000 11 C 3.836249 3.014525 3.368630 1.399866 2.141048 12 H 4.904355 3.863867 4.264456 2.141596 2.454342 13 H 4.236976 2.587535 2.522156 3.354103 4.216400 14 H 2.477003 4.230410 4.146837 2.117064 2.437920 15 C 4.732055 4.803469 4.010890 3.321148 3.722285 16 C 3.421814 3.800453 2.709621 3.090568 3.818468 17 C 2.823234 4.158082 3.161669 2.795010 3.402101 18 C 4.018886 5.285154 4.535465 2.863888 2.985568 19 O 4.909474 5.484046 4.832097 3.064455 3.103402 20 H 3.585834 3.676984 2.286586 3.924352 4.759530 21 H 2.348986 4.342306 3.212055 3.440660 4.075469 22 O 5.745200 5.357778 4.653218 4.169019 4.513466 23 O 4.573501 6.189014 5.519456 3.459409 3.292429 11 12 13 14 15 11 C 0.000000 12 H 1.072194 0.000000 13 H 2.114567 2.430558 0.000000 14 H 3.356114 4.224474 4.843567 0.000000 15 C 2.839068 2.954390 2.941818 4.377232 0.000000 16 C 2.758440 3.352987 2.596770 3.689484 1.483255 17 C 3.113588 3.865471 3.651604 2.639129 2.311018 18 C 3.413614 3.878572 4.447463 2.839848 2.299017 19 O 3.128644 3.226602 4.001345 3.860165 1.397370 20 H 3.394425 3.990524 2.517165 4.458999 2.223305 21 H 3.922777 4.785690 4.360347 2.616673 3.324468 22 O 3.383885 3.171793 3.056346 5.488581 1.189665 23 O 4.307659 4.740980 5.578098 2.928236 3.425751 16 17 18 19 20 16 C 0.000000 17 C 1.369344 0.000000 18 C 2.313532 1.482243 0.000000 19 O 2.301241 2.298326 1.396694 0.000000 20 H 1.067858 2.181606 3.317782 3.287136 0.000000 21 H 2.190018 1.064631 2.211904 3.283147 2.659123 22 O 2.439162 3.475185 3.422808 2.271250 2.825896 23 O 3.481122 2.443326 1.193789 2.273667 4.452573 21 22 23 21 H 0.000000 22 O 4.460652 0.000000 23 O 2.811485 4.482583 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 -2.385633 0.823508 -0.446318 2 6 0 -1.238141 1.344216 0.391855 3 6 0 -1.278338 -1.377886 0.242175 4 6 0 -2.368204 -0.730877 -0.599621 5 1 0 -3.302601 1.104786 0.060886 6 1 0 -2.397414 1.312230 -1.411256 7 1 0 -3.331268 -1.107095 -0.270057 8 1 0 -2.273626 -1.020275 -1.641558 9 6 0 -0.801196 0.611879 1.467564 10 1 0 -0.233150 1.084816 2.244211 11 6 0 -0.841147 -0.785701 1.398285 12 1 0 -0.314711 -1.365537 2.130580 13 1 0 -1.145249 -2.437365 0.113404 14 1 0 -1.049408 2.398970 0.360019 15 6 0 1.471766 -1.133419 -0.211009 16 6 0 0.357525 -0.690821 -1.084289 17 6 0 0.334380 0.678327 -1.085499 18 6 0 1.440221 1.165327 -0.227016 19 8 0 1.996668 0.027833 0.362244 20 1 0 -0.018268 -1.334735 -1.848799 21 1 0 -0.084566 1.323422 -1.821553 22 8 0 1.901907 -2.216630 0.027601 23 8 0 1.851784 2.265481 -0.013924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340031 0.8926895 0.6711091 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 823.8739404487 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) = -605.609848332 A.U. after 13 cycles Convg = 0.9760D-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 -0.002001461 -0.001415721 0.001331920 2 6 0.000349210 0.006786897 -0.002994862 3 6 -0.004306395 0.000148378 -0.002219252 4 6 -0.000304730 -0.002622730 0.002296904 5 1 0.000915523 -0.000560102 0.000274777 6 1 -0.001095062 0.000115523 -0.000341676 7 1 0.001242832 0.003733307 -0.000327191 8 1 0.002435082 0.000718293 -0.000861088 9 6 -0.001108810 -0.001838337 0.001042622 10 1 -0.000028479 0.000184078 -0.000175778 11 6 0.001632587 -0.003016038 0.001030349 12 1 -0.000023917 -0.000047735 -0.000066232 13 1 0.000830084 -0.000571892 -0.000352729 14 1 0.000850434 -0.000790377 0.000396729 15 6 0.002968474 -0.005021524 0.000303848 16 6 -0.002287142 -0.001712618 0.001862540 17 6 0.005116572 0.000100614 0.001428809 18 6 -0.000022667 0.000654796 0.000808687 19 8 -0.001379628 0.000562812 0.000179257 20 1 0.001849999 0.000134072 -0.000923550 21 1 -0.001887261 0.000072991 -0.000482751 22 8 -0.000562670 0.002556693 -0.000314974 23 8 -0.003182576 0.001828619 -0.001896359 ------------------------------------------------------------------- Cartesian Forces: Max 0.006786897 RMS 0.001921209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004033518 RMS 0.000563590 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 28 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 --- -0.02438 0.00037 0.00145 0.00514 0.00581 Eigenvalues --- 0.00610 0.00696 0.00720 0.00995 0.01083 Eigenvalues --- 0.01152 0.01227 0.01435 0.01565 0.01776 Eigenvalues --- 0.01911 0.01949 0.02154 0.02332 0.02353 Eigenvalues --- 0.02509 0.02742 0.02943 0.03236 0.03471 Eigenvalues --- 0.03540 0.03822 0.03840 0.04743 0.05789 Eigenvalues --- 0.06240 0.06559 0.06749 0.08248 0.09467 Eigenvalues --- 0.11413 0.12479 0.13537 0.13933 0.16533 Eigenvalues --- 0.18249 0.20217 0.21049 0.22648 0.24322 Eigenvalues --- 0.25680 0.25735 0.26428 0.27011 0.27929 Eigenvalues --- 0.28252 0.29342 0.29720 0.30098 0.37108 Eigenvalues --- 0.39879 0.40210 0.40473 0.40569 0.40656 Eigenvalues --- 0.41712 0.64100 0.67667 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R24 R7 1 -0.33710 -0.29989 -0.22627 -0.22391 -0.21229 R14 R15 R9 R22 R18 1 -0.20649 -0.19602 -0.18331 -0.13675 -0.13005 RFO step: Lambda0=3.056588315D-05 Lambda=-9.40239015D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02264498 RMS(Int)= 0.00053596 Iteration 2 RMS(Cart)= 0.00042121 RMS(Int)= 0.00025962 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00025962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85993 0.00141 0.00000 0.00964 0.01022 2.87015 R2 2.95180 -0.00049 0.00000 -0.00426 -0.00374 2.94805 R3 2.05033 0.00004 0.00000 0.00004 0.00004 2.05038 R4 2.04413 0.00004 0.00000 0.00002 0.00002 2.04415 R5 2.59409 -0.00218 0.00000 -0.00614 -0.00578 2.58830 R6 2.02575 0.00115 0.00000 0.00530 0.00550 2.03124 R7 5.62698 -0.00090 0.00000 -0.02351 -0.02452 5.60246 R8 4.26710 0.00016 0.00000 -0.03251 -0.03253 4.23457 R9 4.71688 0.00046 0.00000 -0.03188 -0.03174 4.68514 R10 2.87527 -0.00182 0.00000 -0.00673 -0.00645 2.86882 R11 2.58997 0.00041 0.00000 0.00312 0.00326 2.59322 R12 2.03248 -0.00075 0.00000 -0.00274 -0.00265 2.02983 R13 4.18633 0.00052 0.00000 0.01879 0.01853 4.20487 R14 5.53905 -0.00019 0.00000 0.01729 0.01651 5.55556 R15 4.61411 -0.00034 0.00000 0.02839 0.02845 4.64256 R16 2.05072 -0.00048 0.00000 -0.00069 -0.00069 2.05003 R17 2.05131 -0.00127 0.00000 -0.00835 -0.00747 2.04384 R18 5.23222 -0.00035 0.00000 -0.00139 -0.00194 5.23029 R19 5.12044 -0.00085 0.00000 -0.00013 -0.00005 5.12040 R20 2.02609 0.00001 0.00000 -0.00004 -0.00004 2.02605 R21 2.64536 -0.00136 0.00000 -0.00661 -0.00637 2.63900 R22 5.28180 -0.00045 0.00000 -0.03022 -0.03030 5.25150 R23 2.02615 -0.00004 0.00000 0.00018 0.00018 2.02633 R24 4.90718 -0.00004 0.00000 0.01667 0.01694 4.92412 R25 4.98723 0.00016 0.00000 -0.03634 -0.03605 4.95118 R26 2.80295 -0.00063 0.00000 -0.00208 -0.00226 2.80068 R27 2.64065 -0.00241 0.00000 -0.00850 -0.00818 2.63246 R28 2.24814 0.00262 0.00000 0.00507 0.00507 2.25321 R29 2.58769 -0.00083 0.00000 0.00398 0.00412 2.59180 R30 2.01796 -0.00145 0.00000 -0.00751 -0.00712 2.01084 R31 2.80103 -0.00203 0.00000 -0.00734 -0.00741 2.79362 R32 2.01186 -0.00004 0.00000 0.00231 0.00228 2.01415 R33 2.63937 -0.00096 0.00000 -0.00626 -0.00591 2.63346 R34 2.25593 -0.00403 0.00000 -0.00623 -0.00623 2.24971 A1 1.96956 -0.00098 0.00000 -0.00629 -0.00636 1.96320 A2 1.86785 -0.00049 0.00000 -0.00923 -0.00913 1.85871 A3 1.92501 0.00121 0.00000 0.01015 0.01014 1.93515 A4 1.88945 0.00086 0.00000 0.00630 0.00631 1.89576 A5 1.94139 -0.00029 0.00000 -0.00040 -0.00042 1.94097 A6 1.86573 -0.00029 0.00000 -0.00070 -0.00070 1.86503 A7 2.08494 0.00048 0.00000 0.00679 0.00676 2.09170 A8 2.04382 -0.00026 0.00000 -0.00711 -0.00689 2.03693 A9 1.46722 0.00020 0.00000 -0.00753 -0.00779 1.45944 A10 1.63505 0.00014 0.00000 0.01062 0.01035 1.64540 A11 1.42673 -0.00013 0.00000 0.01411 0.01393 1.44066 A12 2.08535 -0.00026 0.00000 -0.00197 -0.00207 2.08328 A13 1.42356 0.00050 0.00000 0.01625 0.01634 1.43990 A14 2.14520 0.00029 0.00000 0.00416 0.00386 2.14906 A15 2.16927 -0.00038 0.00000 -0.00025 -0.00046 2.16881 A16 1.47113 -0.00013 0.00000 -0.01490 -0.01478 1.45634 A17 0.80522 -0.00021 0.00000 0.00079 0.00092 0.80614 A18 2.10767 -0.00026 0.00000 -0.00343 -0.00324 2.10442 A19 2.02782 -0.00006 0.00000 0.00479 0.00477 2.03259 A20 1.41537 0.00030 0.00000 0.01244 0.01230 1.42767 A21 1.45891 0.00021 0.00000 -0.01856 -0.01863 1.44028 A22 2.07962 0.00039 0.00000 -0.00099 -0.00109 2.07853 A23 1.70674 -0.00028 0.00000 0.00405 0.00385 1.71059 A24 1.47412 -0.00041 0.00000 -0.01451 -0.01440 1.45972 A25 2.15331 -0.00056 0.00000 0.00265 0.00209 2.15539 A26 2.17574 -0.00020 0.00000 0.00068 0.00048 2.17622 A27 1.42126 0.00015 0.00000 0.01750 0.01780 1.43906 A28 0.81724 -0.00035 0.00000 -0.00332 -0.00317 0.81407 A29 1.95719 0.00054 0.00000 0.00416 0.00390 1.96109 A30 1.88103 0.00130 0.00000 0.02082 0.02089 1.90192 A31 1.93957 -0.00025 0.00000 0.00121 0.00137 1.94095 A32 1.58456 0.00032 0.00000 -0.01318 -0.01362 1.57094 A33 1.89678 -0.00188 0.00000 -0.02751 -0.02764 1.86914 A34 1.93400 0.00001 0.00000 -0.00660 -0.00668 1.92732 A35 1.85084 0.00025 0.00000 0.00813 0.00809 1.85893 A36 2.77024 -0.00183 0.00000 -0.01531 -0.01537 2.75487 A37 2.09550 0.00030 0.00000 0.00077 0.00081 2.09631 A38 2.07688 -0.00019 0.00000 -0.00417 -0.00426 2.07262 A39 2.08444 -0.00009 0.00000 0.00314 0.00317 2.08761 A40 2.02186 -0.00005 0.00000 -0.00645 -0.00631 2.01555 A41 1.56092 0.00000 0.00000 0.00477 0.00456 1.56548 A42 2.07399 0.00038 0.00000 0.00254 0.00257 2.07655 A43 2.09333 -0.00014 0.00000 -0.00118 -0.00119 2.09214 A44 2.08529 -0.00024 0.00000 -0.00057 -0.00062 2.08467 A45 1.85015 0.00065 0.00000 0.00383 0.00338 1.85354 A46 2.29347 -0.00037 0.00000 -0.00197 -0.00176 2.29172 A47 2.13953 -0.00028 0.00000 -0.00190 -0.00168 2.13785 A48 1.06948 -0.00033 0.00000 -0.00025 0.00001 1.06949 A49 0.92174 -0.00005 0.00000 0.00140 0.00171 0.92344 A50 1.22887 -0.00015 0.00000 0.00475 0.00520 1.23407 A51 1.49162 -0.00049 0.00000 -0.00252 -0.00227 1.48934 A52 1.89085 -0.00037 0.00000 0.01655 0.01677 1.90762 A53 2.18761 0.00001 0.00000 -0.02302 -0.02310 2.16451 A54 0.88716 -0.00053 0.00000 -0.00625 -0.00604 0.88113 A55 1.68066 0.00012 0.00000 -0.02141 -0.02118 1.65948 A56 0.84974 -0.00046 0.00000 -0.00159 -0.00150 0.84824 A57 2.25513 -0.00027 0.00000 -0.01939 -0.01944 2.23569 A58 1.56878 0.00030 0.00000 0.01973 0.01951 1.58829 A59 1.33888 -0.00001 0.00000 -0.01225 -0.01212 1.32675 A60 0.98978 -0.00053 0.00000 -0.00754 -0.00742 0.98237 A61 2.52226 -0.00032 0.00000 -0.03947 -0.03972 2.48254 A62 1.67597 0.00032 0.00000 0.03894 0.03868 1.71464 A63 0.97366 0.00016 0.00000 -0.02020 -0.01968 0.95398 A64 1.53328 0.00023 0.00000 -0.03324 -0.03307 1.50020 A65 2.29577 -0.00020 0.00000 -0.00272 -0.00367 2.29210 A66 1.28803 0.00000 0.00000 0.02244 0.02269 1.31072 A67 1.88764 -0.00041 0.00000 -0.00217 -0.00180 1.88584 A68 2.10127 0.00021 0.00000 0.00424 0.00402 2.10529 A69 2.20972 0.00024 0.00000 0.00341 0.00315 2.21287 A70 1.07851 -0.00042 0.00000 -0.00335 -0.00317 1.07534 A71 1.61455 0.00012 0.00000 0.01075 0.01097 1.62552 A72 0.85799 -0.00001 0.00000 0.00071 0.00082 0.85881 A73 1.49149 -0.00016 0.00000 0.00144 0.00166 1.49315 A74 1.95911 -0.00032 0.00000 -0.03002 -0.03001 1.92910 A75 2.11965 -0.00059 0.00000 0.01149 0.01160 2.13125 A76 0.79842 -0.00025 0.00000 0.00467 0.00477 0.80319 A77 1.55308 0.00022 0.00000 0.01820 0.01792 1.57101 A78 1.35091 -0.00003 0.00000 -0.01172 -0.01134 1.33957 A79 2.07836 -0.00026 0.00000 -0.00062 -0.00061 2.07775 A80 2.29196 0.00002 0.00000 0.00887 0.00781 2.29977 A81 1.43008 0.00021 0.00000 0.02442 0.02488 1.45496 A82 1.34621 0.00020 0.00000 -0.01171 -0.01166 1.33455 A83 1.89166 -0.00040 0.00000 -0.00343 -0.00357 1.88809 A84 2.23079 -0.00057 0.00000 -0.02187 -0.02166 2.20913 A85 2.08855 0.00101 0.00000 0.02341 0.02339 2.11193 A86 1.84835 0.00087 0.00000 0.00704 0.00677 1.85512 A87 2.29612 -0.00060 0.00000 -0.00357 -0.00347 2.29265 A88 2.13872 -0.00027 0.00000 -0.00345 -0.00335 2.13537 A89 1.93272 -0.00069 0.00000 -0.00131 -0.00113 1.93159 D1 -0.62977 -0.00031 0.00000 0.01359 0.01360 -0.61617 D2 2.90422 -0.00011 0.00000 0.02031 0.02008 2.92430 D3 0.71090 0.00028 0.00000 0.02648 0.02644 0.73734 D4 1.13241 0.00026 0.00000 0.02206 0.02187 1.15428 D5 1.52173 0.00005 0.00000 0.02796 0.02781 1.54954 D6 1.44682 -0.00013 0.00000 0.01167 0.01181 1.45863 D7 -1.30238 0.00007 0.00000 0.01840 0.01829 -1.28408 D8 2.78749 0.00045 0.00000 0.02456 0.02465 2.81214 D9 -3.07418 0.00043 0.00000 0.02014 0.02008 -3.05410 D10 -2.68487 0.00023 0.00000 0.02604 0.02602 -2.65885 D11 -2.81296 -0.00013 0.00000 0.01095 0.01108 -2.80188 D12 0.72103 0.00007 0.00000 0.01767 0.01756 0.73859 D13 -1.47229 0.00046 0.00000 0.02384 0.02392 -1.44837 D14 -1.05078 0.00044 0.00000 0.01942 0.01935 -1.03143 D15 -0.66146 0.00023 0.00000 0.02532 0.02529 -0.63618 D16 0.09769 0.00001 0.00000 -0.02577 -0.02568 0.07200 D17 2.18458 -0.00114 0.00000 -0.04373 -0.04394 2.14064 D18 -2.07770 -0.00022 0.00000 -0.02114 -0.02088 -2.09857 D19 -0.77267 -0.00025 0.00000 -0.02522 -0.02496 -0.79763 D20 -1.96632 0.00065 0.00000 -0.01468 -0.01467 -1.98098 D21 0.12058 -0.00051 0.00000 -0.03263 -0.03292 0.08766 D22 2.14149 0.00041 0.00000 -0.01004 -0.00986 2.13163 D23 -2.83668 0.00038 0.00000 -0.01413 -0.01394 -2.85062 D24 2.27195 0.00064 0.00000 -0.01741 -0.01742 2.25453 D25 -1.92434 -0.00052 0.00000 -0.03537 -0.03568 -1.96002 D26 0.09657 0.00041 0.00000 -0.01278 -0.01261 0.08395 D27 1.40159 0.00038 0.00000 -0.01686 -0.01669 1.38490 D28 -2.79318 0.00026 0.00000 0.00423 0.00404 -2.78913 D29 0.59442 0.00017 0.00000 0.00499 0.00488 0.59929 D30 -0.05336 0.00006 0.00000 -0.00374 -0.00362 -0.05698 D31 -2.94895 -0.00003 0.00000 -0.00299 -0.00279 -2.95173 D32 2.12445 -0.00015 0.00000 0.00506 0.00502 2.12947 D33 -0.77114 -0.00024 0.00000 0.00582 0.00586 -0.76528 D34 1.74925 -0.00012 0.00000 -0.02311 -0.02310 1.72615 D35 -1.14634 -0.00021 0.00000 -0.02236 -0.02227 -1.16861 D36 -1.11407 -0.00001 0.00000 -0.01350 -0.01344 -1.12751 D37 -0.43988 -0.00032 0.00000 -0.01467 -0.01456 -0.45444 D38 -0.14912 -0.00054 0.00000 -0.02262 -0.02252 -0.17164 D39 -1.13012 -0.00013 0.00000 -0.01617 -0.01616 -1.14628 D40 -2.63493 -0.00024 0.00000 0.02154 0.02161 -2.61332 D41 0.02983 -0.00052 0.00000 0.01981 0.01958 0.04940 D42 0.99803 0.00033 0.00000 -0.00814 -0.00812 0.98991 D43 1.67223 0.00002 0.00000 -0.00930 -0.00925 1.66298 D44 1.96299 -0.00019 0.00000 -0.01725 -0.01721 1.94578 D45 0.98199 0.00021 0.00000 -0.01080 -0.01085 0.97114 D46 -0.52282 0.00010 0.00000 0.02691 0.02692 -0.49590 D47 2.14193 -0.00018 0.00000 0.02517 0.02489 2.16682 D48 3.09366 0.00027 0.00000 0.00079 0.00077 3.09443 D49 -2.51534 -0.00004 0.00000 -0.00037 -0.00035 -2.51569 D50 -2.22457 -0.00026 0.00000 -0.00832 -0.00831 -2.23288 D51 3.07761 0.00015 0.00000 -0.00187 -0.00195 3.07566 D52 1.57280 0.00004 0.00000 0.03584 0.03582 1.60862 D53 -2.04563 -0.00024 0.00000 0.03410 0.03378 -2.01184 D54 -2.58441 0.00036 0.00000 -0.04026 -0.04016 -2.62457 D55 -1.91021 0.00005 0.00000 -0.04142 -0.04128 -1.95150 D56 -1.61945 -0.00017 0.00000 -0.04937 -0.04924 -1.66869 D57 -2.60045 0.00024 0.00000 -0.04292 -0.04288 -2.64334 D58 2.17793 0.00013 0.00000 -0.00521 -0.00512 2.17281 D59 -1.44051 -0.00015 0.00000 -0.00695 -0.00715 -1.44765 D60 -1.12735 -0.00008 0.00000 -0.00055 -0.00058 -1.12794 D61 -3.11685 0.00028 0.00000 0.03945 0.03953 -3.07732 D62 0.49099 -0.00041 0.00000 0.01857 0.01855 0.50954 D63 -1.58667 -0.00113 0.00000 0.00814 0.00837 -1.57830 D64 2.66945 -0.00033 0.00000 0.01825 0.01818 2.68762 D65 -3.04190 -0.00010 0.00000 0.01945 0.01959 -3.02230 D66 1.16363 -0.00082 0.00000 0.00903 0.00941 1.17305 D67 -0.86343 -0.00002 0.00000 0.01913 0.01922 -0.84422 D68 -0.87134 -0.00019 0.00000 0.02699 0.02700 -0.84434 D69 -2.94900 -0.00090 0.00000 0.01657 0.01682 -2.93218 D70 1.30712 -0.00010 0.00000 0.02667 0.02663 1.33374 D71 -1.69528 0.00020 0.00000 0.02842 0.02882 -1.66647 D72 2.51025 -0.00052 0.00000 0.01800 0.01864 2.52889 D73 0.48318 0.00028 0.00000 0.02810 0.02844 0.51162 D74 -0.59519 0.00001 0.00000 -0.00159 -0.00153 -0.59672 D75 2.81080 0.00001 0.00000 -0.00482 -0.00466 2.80614 D76 2.94908 -0.00020 0.00000 -0.00374 -0.00386 2.94521 D77 0.07188 -0.00020 0.00000 -0.00697 -0.00699 0.06489 D78 1.13495 -0.00007 0.00000 -0.00662 -0.00689 1.12806 D79 -1.74224 -0.00006 0.00000 -0.00984 -0.01002 -1.75226 D80 0.73457 0.00017 0.00000 0.00481 0.00476 0.73933 D81 -2.14262 0.00017 0.00000 0.00158 0.00163 -2.14100 D82 1.21436 -0.00033 0.00000 -0.02882 -0.02901 1.18535 D83 -1.66283 -0.00033 0.00000 -0.03204 -0.03214 -1.69497 D84 -0.98909 0.00062 0.00000 0.00680 0.00689 -0.98220 D85 -2.51314 0.00030 0.00000 -0.00318 -0.00344 -2.51659 D86 0.88692 0.00015 0.00000 0.03727 0.03758 0.92450 D87 1.17530 0.00025 0.00000 -0.01069 -0.01060 1.16470 D88 1.73641 -0.00004 0.00000 -0.00538 -0.00527 1.73115 D89 1.19434 0.00018 0.00000 -0.01266 -0.01251 1.18183 D90 2.57955 0.00039 0.00000 0.01936 0.01955 2.59910 D91 -0.06077 -0.00012 0.00000 0.00374 0.00387 -0.05690 D92 -0.96037 0.00048 0.00000 -0.00807 -0.00807 -0.96844 D93 -0.39926 0.00019 0.00000 -0.00276 -0.00274 -0.40200 D94 -0.94133 0.00041 0.00000 -0.01004 -0.00998 -0.95132 D95 0.44387 0.00062 0.00000 0.02198 0.02208 0.46596 D96 -2.19644 0.00011 0.00000 0.00637 0.00640 -2.19005 D97 -3.08738 0.00036 0.00000 0.00389 0.00391 -3.08347 D98 -2.52627 0.00006 0.00000 0.00920 0.00924 -2.51702 D99 -3.06834 0.00028 0.00000 0.00193 0.00200 -3.06634 D100 -1.68314 0.00049 0.00000 0.03395 0.03406 -1.64907 D101 1.95973 -0.00001 0.00000 0.01833 0.01838 1.97811 D102 2.73814 0.00032 0.00000 -0.04745 -0.04742 2.69072 D103 -2.98393 0.00003 0.00000 -0.04214 -0.04209 -3.02602 D104 2.75718 0.00025 0.00000 -0.04942 -0.04934 2.70785 D105 -2.14079 0.00046 0.00000 -0.01740 -0.01727 -2.15807 D106 1.50207 -0.00005 0.00000 -0.03302 -0.03296 1.46912 D107 0.42290 0.00061 0.00000 0.01576 0.01575 0.43865 D108 2.55783 0.00039 0.00000 0.01098 0.01086 2.56869 D109 1.88416 0.00022 0.00000 0.05917 0.05898 1.94314 D110 -0.09865 0.00060 0.00000 0.05139 0.05128 -0.04737 D111 -2.32957 0.00044 0.00000 0.05148 0.05171 -2.27787 D112 -2.21690 0.00043 0.00000 0.04497 0.04484 -2.17206 D113 -0.08197 0.00021 0.00000 0.04020 0.03996 -0.04201 D114 -0.75563 0.00004 0.00000 0.08838 0.08807 -0.66756 D115 -2.73845 0.00042 0.00000 0.08061 0.08038 -2.65807 D116 1.31382 0.00026 0.00000 0.08070 0.08080 1.39462 D117 0.03365 0.00004 0.00000 -0.00990 -0.00991 0.02374 D118 2.91208 0.00005 0.00000 -0.00678 -0.00689 2.90520 D119 -2.86352 -0.00011 0.00000 -0.00882 -0.00875 -2.87227 D120 0.01491 -0.00009 0.00000 -0.00570 -0.00573 0.00919 D121 -0.77493 -0.00019 0.00000 -0.01244 -0.01233 -0.78726 D122 2.10350 -0.00018 0.00000 -0.00933 -0.00931 2.09420 D123 2.53121 -0.00004 0.00000 0.00799 0.00786 2.53906 D124 -1.41136 0.00010 0.00000 0.00010 0.00012 -1.41124 D125 2.08065 0.00002 0.00000 0.03822 0.03816 2.11882 D126 0.17654 0.00048 0.00000 0.04504 0.04525 0.22179 D127 -1.86774 -0.00065 0.00000 0.02424 0.02425 -1.84349 D128 0.38854 0.00008 0.00000 0.00360 0.00354 0.39207 D129 2.72916 0.00022 0.00000 -0.00429 -0.00420 2.72496 D130 -0.06201 0.00014 0.00000 0.03383 0.03384 -0.02817 D131 -1.96612 0.00060 0.00000 0.04065 0.04093 -1.92520 D132 2.27278 -0.00054 0.00000 0.01985 0.01993 2.29271 D133 -0.76725 -0.00019 0.00000 0.00047 0.00017 -0.76708 D134 -1.84558 0.00009 0.00000 0.00839 0.00842 -1.83716 D135 -1.75401 0.00011 0.00000 -0.01666 -0.01649 -1.77051 D136 -2.19396 0.00062 0.00000 -0.02522 -0.02403 -2.21799 D137 -2.24207 0.00022 0.00000 0.01547 0.01561 -2.22646 D138 0.08475 -0.00001 0.00000 -0.00184 -0.00184 0.08291 D139 2.82332 0.00012 0.00000 0.01115 0.01105 2.83438 D140 2.36635 -0.00036 0.00000 -0.00556 -0.00598 2.36037 D141 1.28802 -0.00007 0.00000 0.00237 0.00227 1.29029 D142 1.37959 -0.00005 0.00000 -0.02269 -0.02265 1.35694 D143 0.93965 0.00045 0.00000 -0.03124 -0.03019 0.90946 D144 0.89154 0.00005 0.00000 0.00944 0.00945 0.90099 D145 -3.06483 -0.00017 0.00000 -0.00786 -0.00799 -3.07282 D146 -0.32626 -0.00004 0.00000 0.00512 0.00490 -0.32136 D147 -0.15394 0.00015 0.00000 0.01733 0.01747 -0.13647 D148 2.99476 0.00030 0.00000 0.02270 0.02295 3.01772 D149 0.97601 -0.00039 0.00000 -0.02040 -0.02079 0.95522 D150 0.64246 -0.00024 0.00000 -0.06082 -0.06133 0.58114 D151 2.30879 -0.00030 0.00000 -0.02617 -0.02631 2.28248 D152 -1.24029 0.00007 0.00000 -0.02469 -0.02470 -1.26499 D153 1.36037 -0.00061 0.00000 -0.02676 -0.02732 1.33305 D154 1.02683 -0.00046 0.00000 -0.06718 -0.06786 0.95896 D155 2.69315 -0.00052 0.00000 -0.03253 -0.03285 2.66030 D156 -0.85593 -0.00015 0.00000 -0.03105 -0.03123 -0.88717 D157 0.48907 -0.00030 0.00000 -0.05898 -0.05874 0.43033 D158 0.15553 -0.00014 0.00000 -0.09940 -0.09928 0.05625 D159 1.82186 -0.00021 0.00000 -0.06474 -0.06427 1.75759 D160 -1.72723 0.00017 0.00000 -0.06327 -0.06265 -1.78988 D161 -1.32176 -0.00011 0.00000 -0.00723 -0.00762 -1.32938 D162 -1.65531 0.00004 0.00000 -0.04765 -0.04816 -1.70346 D163 0.01102 -0.00002 0.00000 -0.01300 -0.01314 -0.00212 D164 2.74512 0.00035 0.00000 -0.01152 -0.01153 2.73359 D165 2.25485 -0.00023 0.00000 -0.02137 -0.02167 2.23318 D166 1.92131 -0.00007 0.00000 -0.06178 -0.06221 1.85909 D167 -2.69555 -0.00014 0.00000 -0.02713 -0.02720 -2.72275 D168 0.03855 0.00024 0.00000 -0.02566 -0.02558 0.01297 D169 1.81210 -0.00021 0.00000 0.02817 0.02787 1.83997 D170 -1.33110 -0.00010 0.00000 0.04046 0.04010 -1.29101 D171 0.75712 0.00014 0.00000 0.02159 0.02177 0.77888 D172 -2.38609 0.00025 0.00000 0.03388 0.03399 -2.35210 D173 1.37445 0.00041 0.00000 0.03953 0.03976 1.41421 D174 -1.76876 0.00052 0.00000 0.05182 0.05198 -1.71677 D175 2.18301 0.00012 0.00000 0.03987 0.03937 2.22238 D176 -0.96019 0.00023 0.00000 0.05216 0.05159 -0.90860 D177 -0.10281 0.00008 0.00000 0.02308 0.02338 -0.07943 D178 3.03717 0.00018 0.00000 0.03537 0.03560 3.07277 D179 -2.87581 0.00013 0.00000 0.03347 0.03372 -2.84208 D180 0.26418 0.00024 0.00000 0.04575 0.04595 0.31012 D181 0.16026 -0.00011 0.00000 -0.02460 -0.02490 0.13536 D182 -2.97990 -0.00021 0.00000 -0.03551 -0.03576 -3.01567 Item Value Threshold Converged? Maximum Force 0.004034 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.143131 0.001800 NO RMS Displacement 0.022647 0.001200 NO Predicted change in Energy=-5.390880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760735 -0.277255 -0.416880 2 6 0 -0.334330 0.139790 -0.103439 3 6 0 -1.993284 2.269503 -0.438590 4 6 0 -2.723047 0.943148 -0.552175 5 1 0 -1.727305 -0.799115 -1.367563 6 1 0 -2.125647 -0.983976 0.316266 7 1 0 -3.188673 0.918240 -1.531678 8 1 0 -3.525538 0.890687 0.171024 9 6 0 0.173074 1.292053 -0.642726 10 1 0 1.233795 1.435218 -0.704836 11 6 0 -0.682124 2.380393 -0.828074 12 1 0 -0.267579 3.346531 -1.039100 13 1 0 -2.605524 3.151562 -0.408485 14 1 0 0.339375 -0.638224 0.206724 15 6 0 -0.812266 3.261996 1.874838 16 6 0 -1.649209 2.045439 1.748317 17 6 0 -0.839343 0.952406 1.922882 18 6 0 0.538048 1.432573 2.163026 19 8 0 0.500603 2.817711 2.014649 20 1 0 -2.700313 2.091653 1.907479 21 1 0 -1.143825 -0.020330 2.234476 22 8 0 -1.098387 4.419386 1.858056 23 8 0 1.541237 0.846701 2.423108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518816 0.000000 3 C 2.557445 2.720318 0.000000 4 C 1.560043 2.559828 1.518115 0.000000 5 H 1.085013 2.102363 3.217165 2.166065 0.000000 6 H 1.081720 2.155879 3.342522 2.196562 1.740152 7 H 2.170482 3.285289 2.109432 1.084829 2.260938 8 H 2.196417 3.289830 2.149550 1.081555 2.907975 9 C 2.500671 1.369672 2.385411 2.918468 2.917159 10 H 3.461603 2.121045 3.343794 3.990243 3.768231 11 C 2.897512 2.380412 1.372274 2.511407 3.390092 12 H 3.968438 3.341124 2.121005 3.470256 4.407388 13 H 3.531363 3.784461 1.074138 2.216202 4.159200 14 H 2.220280 1.074888 3.783200 3.529177 2.602966 15 C 4.321790 3.726953 2.780611 3.862452 5.276655 16 C 3.177330 2.964693 2.225119 2.767749 4.219750 17 C 2.799199 2.240839 2.939876 3.110359 3.831883 18 C 3.855364 2.751217 3.725118 4.271604 4.751560 19 O 4.539251 3.514922 3.540959 4.527084 5.429951 20 H 3.449229 3.667620 2.456738 2.714679 4.475398 21 H 2.734278 2.479267 3.620800 3.344795 3.731171 22 O 5.260464 4.769296 3.270691 4.531331 6.167082 23 O 4.497980 3.225044 4.765136 5.200551 5.268896 6 7 8 9 10 6 H 0.000000 7 H 2.857158 0.000000 8 H 2.344174 1.735924 0.000000 9 C 3.374032 3.497330 3.808283 0.000000 10 H 4.263918 4.528704 4.869795 1.072140 0.000000 11 C 3.835655 2.985923 3.361909 1.396496 2.139927 12 H 4.903338 3.830407 4.255570 2.138263 2.453360 13 H 4.225899 2.566973 2.508748 3.351604 4.215926 14 H 2.491561 4.229864 4.156488 2.115464 2.435178 15 C 4.709819 4.769157 3.985968 3.345100 3.765395 16 C 3.384541 3.794587 2.709597 3.099257 3.834325 17 C 2.825839 4.177858 3.207562 2.778973 3.381703 18 C 4.042957 5.272934 4.557899 2.832877 2.951051 19 O 4.922857 5.458496 4.829305 3.081647 3.137588 20 H 3.510227 3.666496 2.266846 3.924189 4.767841 21 H 2.360533 4.387053 3.280296 3.425618 4.051080 22 O 5.712154 5.302604 4.603136 4.201277 4.573045 23 O 4.608274 6.165833 5.544909 3.386671 3.197641 11 12 13 14 15 11 C 0.000000 12 H 1.072288 0.000000 13 H 2.114291 2.429337 0.000000 14 H 3.350569 4.218856 4.838738 0.000000 15 C 2.846032 2.965614 2.905432 4.395520 0.000000 16 C 2.772226 3.372156 2.605732 3.678726 1.482057 17 C 3.103486 3.851245 3.659365 2.620053 2.310248 18 C 3.366580 3.816528 4.410174 2.855659 2.291984 19 O 3.109850 3.192983 3.953613 3.903598 1.393040 20 H 3.411703 4.021847 2.548742 4.425438 2.221597 21 H 3.918654 4.777014 4.379806 2.587171 3.318574 22 O 3.397950 3.199183 3.002673 5.511213 1.192350 23 O 4.226787 4.637656 5.525027 2.926060 3.416610 16 17 18 19 20 16 C 0.000000 17 C 1.371524 0.000000 18 C 2.309044 1.478323 0.000000 19 O 2.299789 2.298530 1.393565 0.000000 20 H 1.064090 2.182047 3.314616 3.283978 0.000000 21 H 2.181551 1.065840 2.223675 3.287391 2.643871 22 O 2.439482 3.477248 3.419353 2.268623 2.826120 23 O 3.474372 2.434864 1.190494 2.265975 4.450452 21 22 23 21 H 0.000000 22 O 4.455876 0.000000 23 O 2.827875 4.477832 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 -2.397712 0.770006 -0.484766 2 6 0 -1.256626 1.345526 0.335907 3 6 0 -1.245811 -1.374524 0.299225 4 6 0 -2.357237 -0.788039 -0.552503 5 1 0 -3.315342 1.071542 0.009484 6 1 0 -2.417517 1.204400 -1.475234 7 1 0 -3.293165 -1.182079 -0.170894 8 1 0 -2.272184 -1.133179 -1.573975 9 6 0 -0.804584 0.673260 1.440315 10 1 0 -0.248611 1.192468 2.195829 11 6 0 -0.812694 -0.723146 1.426724 12 1 0 -0.268792 -1.260747 2.178361 13 1 0 -1.084808 -2.433044 0.213287 14 1 0 -1.094339 2.405449 0.261013 15 6 0 1.475473 -1.128491 -0.216408 16 6 0 0.356898 -0.694719 -1.086538 17 6 0 0.332477 0.676559 -1.095385 18 6 0 1.429213 1.162975 -0.231668 19 8 0 2.003561 0.031840 0.345120 20 1 0 -0.030352 -1.343796 -1.835553 21 1 0 -0.088971 1.299381 -1.850692 22 8 0 1.904308 -2.212912 0.032250 23 8 0 1.816844 2.263967 0.002500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369070 0.8973328 0.6742240 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 825.0937829111 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) = -605.610217641 A.U. after 13 cycles Convg = 0.5439D-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 0.000601914 0.000621915 -0.000677076 2 6 -0.000780747 -0.001321128 0.000624560 3 6 0.000790467 0.000279626 -0.000225803 4 6 -0.000230693 0.000273010 0.000166765 5 1 -0.000121560 -0.000403330 0.000103728 6 1 0.000103200 0.000452970 0.000267611 7 1 0.000551826 -0.000266784 -0.000355629 8 1 -0.000117289 -0.000331347 0.000064626 9 6 -0.000552389 -0.000129978 -0.000465168 10 1 -0.000076640 0.000149921 -0.000133070 11 6 -0.000829889 0.000345842 0.000684102 12 1 -0.000110288 -0.000014959 -0.000127397 13 1 0.000036473 0.000010135 -0.000252169 14 1 -0.000325220 0.000703674 -0.000255512 15 6 -0.000817542 0.001615993 -0.000470887 16 6 0.002830078 -0.001260921 0.000377761 17 6 -0.002506446 0.000987779 -0.000241857 18 6 -0.000362139 0.000345549 0.000946499 19 8 -0.000873264 0.000220352 -0.000671721 20 1 -0.000714666 0.000395623 -0.000156163 21 1 0.000978555 0.000207907 -0.000376735 22 8 0.000058278 -0.001141246 0.000299191 23 8 0.002467980 -0.001740604 0.000874343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002830078 RMS 0.000804623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003127291 RMS 0.000268475 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 23 28 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 --- -0.02446 -0.00114 0.00167 0.00518 0.00568 Eigenvalues --- 0.00657 0.00694 0.00752 0.00997 0.01085 Eigenvalues --- 0.01153 0.01235 0.01449 0.01570 0.01781 Eigenvalues --- 0.01927 0.01952 0.02165 0.02350 0.02358 Eigenvalues --- 0.02508 0.02761 0.02960 0.03242 0.03476 Eigenvalues --- 0.03554 0.03824 0.03860 0.04781 0.05827 Eigenvalues --- 0.06245 0.06558 0.06785 0.08239 0.09488 Eigenvalues --- 0.11465 0.12521 0.13616 0.13960 0.16593 Eigenvalues --- 0.18263 0.20318 0.21090 0.22643 0.24433 Eigenvalues --- 0.25824 0.25841 0.26543 0.27069 0.28009 Eigenvalues --- 0.28399 0.29422 0.29776 0.30168 0.37215 Eigenvalues --- 0.39880 0.40212 0.40474 0.40571 0.40658 Eigenvalues --- 0.41968 0.64180 0.67700 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R25 R7 1 -0.33609 -0.30143 -0.22506 -0.22486 -0.21104 R14 R15 R9 R22 R18 1 -0.20850 -0.19868 -0.18191 -0.13570 -0.13053 RFO step: Lambda0=4.064558814D-06 Lambda=-1.33595557D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02648239 RMS(Int)= 0.00142512 Iteration 2 RMS(Cart)= 0.00102131 RMS(Int)= 0.00055274 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00055272 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87015 -0.00081 0.00000 -0.00758 -0.00720 2.86294 R2 2.94805 -0.00038 0.00000 -0.00260 -0.00166 2.94640 R3 2.05038 0.00010 0.00000 0.00024 0.00024 2.05062 R4 2.04415 -0.00015 0.00000 -0.00027 -0.00027 2.04389 R5 2.58830 0.00013 0.00000 0.00418 0.00435 2.59265 R6 2.03124 -0.00057 0.00000 -0.00456 -0.00451 2.02674 R7 5.60246 -0.00028 0.00000 -0.02956 -0.03015 5.57231 R8 4.23457 0.00014 0.00000 -0.01556 -0.01550 4.21908 R9 4.68514 -0.00019 0.00000 -0.05073 -0.05030 4.63483 R10 2.86882 0.00002 0.00000 0.00266 0.00248 2.87130 R11 2.59322 -0.00089 0.00000 -0.00766 -0.00761 2.58561 R12 2.02983 -0.00015 0.00000 -0.00005 -0.00006 2.02977 R13 4.20487 0.00012 0.00000 0.00950 0.00986 4.21473 R14 5.55556 0.00000 0.00000 0.02181 0.02150 5.57706 R15 4.64256 0.00015 0.00000 0.00519 0.00538 4.64794 R16 2.05003 0.00009 0.00000 0.00039 0.00039 2.05042 R17 2.04384 0.00005 0.00000 0.00173 0.00313 2.04697 R18 5.23029 -0.00002 0.00000 0.03918 0.03826 5.26854 R19 5.12040 0.00008 0.00000 0.14432 0.14322 5.26361 R20 2.02605 -0.00005 0.00000 0.00008 0.00008 2.02613 R21 2.63900 0.00015 0.00000 0.00236 0.00270 2.64169 R22 5.25150 0.00008 0.00000 -0.00779 -0.00712 5.24438 R23 2.02633 -0.00003 0.00000 -0.00025 -0.00025 2.02608 R24 4.92412 0.00020 0.00000 0.01778 0.01778 4.94190 R25 4.95118 -0.00015 0.00000 -0.01024 -0.01022 4.94096 R26 2.80068 -0.00038 0.00000 -0.00682 -0.00695 2.79373 R27 2.63246 -0.00003 0.00000 0.00760 0.00788 2.64034 R28 2.25321 -0.00113 0.00000 -0.00495 -0.00495 2.24826 R29 2.59180 -0.00046 0.00000 -0.00731 -0.00739 2.58441 R30 2.01084 0.00054 0.00000 0.00735 0.00704 2.01788 R31 2.79362 0.00117 0.00000 0.00883 0.00878 2.80240 R32 2.01415 -0.00039 0.00000 -0.00311 -0.00329 2.01085 R33 2.63346 0.00064 0.00000 0.00211 0.00233 2.63578 R34 2.24971 0.00313 0.00000 0.01078 0.01078 2.26049 A1 1.96320 0.00015 0.00000 0.00303 0.00192 1.96512 A2 1.85871 0.00002 0.00000 0.00909 0.00997 1.86868 A3 1.93515 -0.00013 0.00000 -0.00785 -0.00808 1.92707 A4 1.89576 0.00000 0.00000 0.00285 0.00272 1.89848 A5 1.94097 -0.00008 0.00000 -0.00453 -0.00380 1.93718 A6 1.86503 0.00004 0.00000 -0.00195 -0.00213 1.86290 A7 2.09170 -0.00021 0.00000 0.00373 0.00342 2.09512 A8 2.03693 0.00008 0.00000 -0.00095 -0.00036 2.03657 A9 1.45944 0.00007 0.00000 -0.01567 -0.01632 1.44311 A10 1.64540 0.00005 0.00000 -0.00685 -0.00738 1.63802 A11 1.44066 0.00016 0.00000 0.00285 0.00281 1.44347 A12 2.08328 0.00013 0.00000 -0.00216 -0.00232 2.08096 A13 1.43990 -0.00010 0.00000 0.00887 0.00913 1.44903 A14 2.14906 -0.00013 0.00000 0.00497 0.00482 2.15388 A15 2.16881 -0.00005 0.00000 0.00663 0.00655 2.17536 A16 1.45634 0.00002 0.00000 -0.00988 -0.00981 1.44653 A17 0.80614 -0.00007 0.00000 0.00732 0.00733 0.81347 A18 2.10442 -0.00008 0.00000 -0.01005 -0.00996 2.09447 A19 2.03259 0.00019 0.00000 0.00512 0.00520 2.03779 A20 1.42767 -0.00011 0.00000 0.02076 0.02024 1.44791 A21 1.44028 -0.00002 0.00000 0.00508 0.00471 1.44499 A22 2.07853 -0.00013 0.00000 -0.00056 -0.00069 2.07784 A23 1.71059 0.00002 0.00000 -0.00381 -0.00357 1.70703 A24 1.45972 0.00014 0.00000 -0.01044 -0.01005 1.44967 A25 2.15539 0.00013 0.00000 -0.00125 -0.00125 2.15415 A26 2.17622 0.00000 0.00000 0.00017 -0.00013 2.17609 A27 1.43906 0.00002 0.00000 0.01262 0.01262 1.45168 A28 0.81407 -0.00001 0.00000 -0.00299 -0.00304 0.81103 A29 1.96109 0.00007 0.00000 0.00343 0.00204 1.96313 A30 1.90192 -0.00015 0.00000 -0.00935 -0.00853 1.89339 A31 1.94095 -0.00014 0.00000 -0.00643 -0.00555 1.93540 A32 1.57094 -0.00005 0.00000 -0.04027 -0.04057 1.53038 A33 1.86914 0.00010 0.00000 -0.00790 -0.00561 1.86353 A34 1.92732 0.00008 0.00000 0.00935 0.00905 1.93637 A35 1.85893 0.00004 0.00000 0.01092 0.00858 1.86751 A36 2.75487 0.00021 0.00000 0.01939 0.01487 2.76974 A37 2.09631 -0.00007 0.00000 -0.00091 -0.00081 2.09550 A38 2.07262 0.00006 0.00000 0.00429 0.00415 2.07677 A39 2.08761 0.00001 0.00000 -0.00383 -0.00379 2.08382 A40 2.01555 0.00002 0.00000 0.00578 0.00596 2.02152 A41 1.56548 -0.00004 0.00000 -0.00109 -0.00110 1.56438 A42 2.07655 -0.00002 0.00000 -0.00243 -0.00293 2.07362 A43 2.09214 -0.00005 0.00000 0.00507 0.00528 2.09742 A44 2.08467 0.00009 0.00000 0.00107 0.00123 2.08590 A45 1.85354 -0.00010 0.00000 -0.00549 -0.00583 1.84770 A46 2.29172 -0.00016 0.00000 0.00369 0.00385 2.29557 A47 2.13785 0.00025 0.00000 0.00189 0.00205 2.13989 A48 1.06949 0.00001 0.00000 0.00547 0.00538 1.07488 A49 0.92344 -0.00012 0.00000 -0.00074 -0.00083 0.92262 A50 1.23407 -0.00016 0.00000 0.00006 -0.00035 1.23372 A51 1.48934 -0.00005 0.00000 0.00352 0.00345 1.49279 A52 1.90762 0.00027 0.00000 0.02188 0.02229 1.92991 A53 2.16451 -0.00008 0.00000 -0.02066 -0.02095 2.14356 A54 0.88113 0.00002 0.00000 -0.01780 -0.01770 0.86343 A55 1.65948 -0.00001 0.00000 -0.01150 -0.01136 1.64813 A56 0.84824 0.00002 0.00000 -0.00346 -0.00337 0.84486 A57 2.23569 0.00000 0.00000 -0.01483 -0.01478 2.22091 A58 1.58829 -0.00003 0.00000 0.01905 0.01870 1.60699 A59 1.32675 0.00002 0.00000 -0.00942 -0.00937 1.31738 A60 0.98237 0.00007 0.00000 -0.01858 -0.01823 0.96414 A61 2.48254 -0.00002 0.00000 -0.03952 -0.03929 2.44325 A62 1.71464 -0.00013 0.00000 0.03451 0.03365 1.74829 A63 0.95398 0.00005 0.00000 -0.01193 -0.01105 0.94293 A64 1.50020 -0.00009 0.00000 -0.02110 -0.02099 1.47921 A65 2.29210 0.00005 0.00000 0.00756 0.00713 2.29923 A66 1.31072 -0.00007 0.00000 0.00592 0.00599 1.31671 A67 1.88584 0.00029 0.00000 0.00575 0.00605 1.89189 A68 2.10529 -0.00026 0.00000 -0.00446 -0.00472 2.10057 A69 2.21287 -0.00003 0.00000 0.00034 0.00031 2.21318 A70 1.07534 -0.00004 0.00000 -0.00150 -0.00161 1.07373 A71 1.62552 0.00014 0.00000 0.03112 0.03152 1.65705 A72 0.85881 -0.00014 0.00000 -0.00311 -0.00321 0.85560 A73 1.49315 -0.00015 0.00000 -0.00188 -0.00198 1.49117 A74 1.92910 0.00034 0.00000 0.00245 0.00258 1.93167 A75 2.13125 0.00010 0.00000 0.01730 0.01704 2.14830 A76 0.80319 -0.00004 0.00000 0.00094 0.00087 0.80406 A77 1.57101 -0.00014 0.00000 0.00291 0.00274 1.57375 A78 1.33957 0.00034 0.00000 0.02280 0.02329 1.36287 A79 2.07775 -0.00006 0.00000 -0.01890 -0.01895 2.05881 A80 2.29977 -0.00016 0.00000 -0.00515 -0.00560 2.29417 A81 1.45496 0.00002 0.00000 0.03287 0.03316 1.48812 A82 1.33455 -0.00006 0.00000 -0.02863 -0.02830 1.30624 A83 1.88809 0.00025 0.00000 0.00212 0.00206 1.89015 A84 2.20913 0.00024 0.00000 0.01595 0.01587 2.22500 A85 2.11193 -0.00051 0.00000 -0.02009 -0.01999 2.09194 A86 1.85512 -0.00093 0.00000 -0.00908 -0.00927 1.84585 A87 2.29265 0.00018 0.00000 0.00156 0.00165 2.29430 A88 2.13537 0.00075 0.00000 0.00749 0.00758 2.14295 A89 1.93159 0.00047 0.00000 0.00414 0.00425 1.93584 D1 -0.61617 0.00006 0.00000 0.06087 0.06125 -0.55492 D2 2.92430 0.00004 0.00000 0.05976 0.05983 2.98413 D3 0.73734 0.00003 0.00000 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0.00005 0.00000 -0.01354 -0.01351 2.15930 D59 -1.44765 -0.00018 0.00000 -0.01995 -0.02032 -1.46798 D60 -1.12794 0.00000 0.00000 -0.00573 -0.00537 -1.13331 D61 -3.07732 -0.00032 0.00000 0.00865 0.00891 -3.06841 D62 0.50954 0.00009 0.00000 0.06716 0.06712 0.57666 D63 -1.57830 0.00016 0.00000 0.08177 0.08002 -1.49828 D64 2.68762 0.00001 0.00000 0.06838 0.06827 2.75590 D65 -3.02230 -0.00001 0.00000 0.05205 0.05240 -2.96990 D66 1.17305 0.00006 0.00000 0.06666 0.06530 1.23835 D67 -0.84422 -0.00008 0.00000 0.05327 0.05356 -0.79066 D68 -0.84434 -0.00004 0.00000 0.06361 0.06373 -0.78062 D69 -2.93218 0.00004 0.00000 0.07822 0.07662 -2.85556 D70 1.33374 -0.00011 0.00000 0.06483 0.06488 1.39862 D71 -1.66647 -0.00004 0.00000 0.06795 0.06813 -1.59833 D72 2.52889 0.00004 0.00000 0.08257 0.08103 2.60991 D73 0.51162 -0.00011 0.00000 0.06917 0.06929 0.58091 D74 -0.59672 0.00009 0.00000 -0.00376 -0.00351 -0.60023 D75 2.80614 -0.00003 0.00000 -0.01986 -0.01954 2.78659 D76 2.94521 0.00012 0.00000 0.01057 0.01032 2.95553 D77 0.06489 0.00000 0.00000 -0.00553 -0.00571 0.05918 D78 1.12806 0.00002 0.00000 0.00678 0.00663 1.13469 D79 -1.75226 -0.00010 0.00000 -0.00932 -0.00940 -1.76167 D80 0.73933 0.00007 0.00000 0.01689 0.01672 0.75605 D81 -2.14100 -0.00005 0.00000 0.00078 0.00068 -2.14031 D82 1.18535 0.00010 0.00000 -0.00560 -0.00577 1.17958 D83 -1.69497 -0.00002 0.00000 -0.02170 -0.02181 -1.71678 D84 -0.98220 -0.00015 0.00000 -0.00139 -0.00158 -0.98378 D85 -2.51659 0.00010 0.00000 -0.00630 -0.00581 -2.52239 D86 0.92450 0.00016 0.00000 0.02943 0.02956 0.95406 D87 1.16470 -0.00021 0.00000 -0.02536 -0.02538 1.13933 D88 1.73115 -0.00020 0.00000 -0.02311 -0.02314 1.70801 D89 1.18183 -0.00018 0.00000 -0.02375 -0.02372 1.15811 D90 2.59910 -0.00026 0.00000 0.01057 0.01086 2.60996 D91 -0.05690 0.00002 0.00000 0.01758 0.01793 -0.03897 D92 -0.96844 -0.00012 0.00000 -0.01285 -0.01294 -0.98138 D93 -0.40200 -0.00011 0.00000 -0.01060 -0.01070 -0.41270 D94 -0.95132 -0.00009 0.00000 -0.01124 -0.01128 -0.96260 D95 0.46596 -0.00017 0.00000 0.02308 0.02330 0.48925 D96 -2.19005 0.00012 0.00000 0.03009 0.03037 -2.15968 D97 -3.08347 -0.00006 0.00000 -0.00446 -0.00464 -3.08811 D98 -2.51702 -0.00005 0.00000 -0.00221 -0.00240 -2.51942 D99 -3.06634 -0.00003 0.00000 -0.00286 -0.00298 -3.06932 D100 -1.64907 -0.00011 0.00000 0.03147 0.03160 -1.61747 D101 1.97811 0.00018 0.00000 0.03848 0.03867 2.01678 D102 2.69072 -0.00013 0.00000 -0.03755 -0.03768 2.65304 D103 -3.02602 -0.00012 0.00000 -0.03529 -0.03544 -3.06146 D104 2.70785 -0.00010 0.00000 -0.03594 -0.03602 2.67183 D105 -2.15807 -0.00018 0.00000 -0.00162 -0.00144 -2.15951 D106 1.46912 0.00011 0.00000 0.00539 0.00563 1.47475 D107 0.43865 -0.00010 0.00000 0.02551 0.02530 0.46394 D108 2.56869 -0.00002 0.00000 0.03855 0.03830 2.60699 D109 1.94314 0.00020 0.00000 0.06987 0.06956 2.01271 D110 -0.04737 -0.00015 0.00000 0.05123 0.05112 0.00375 D111 -2.27787 -0.00012 0.00000 0.05501 0.05489 -2.22298 D112 -2.17206 0.00002 0.00000 0.18602 0.18705 -1.98501 D113 -0.04201 0.00009 0.00000 0.19905 0.20005 0.15804 D114 -0.66756 0.00031 0.00000 0.23037 0.23132 -0.43624 D115 -2.65807 -0.00004 0.00000 0.21174 0.21287 -2.44520 D116 1.39462 -0.00001 0.00000 0.21551 0.21664 1.61126 D117 0.02374 -0.00010 0.00000 -0.02997 -0.03001 -0.00627 D118 2.90520 0.00000 0.00000 -0.01332 -0.01347 2.89173 D119 -2.87227 -0.00008 0.00000 -0.02783 -0.02787 -2.90014 D120 0.00919 0.00002 0.00000 -0.01119 -0.01133 -0.00214 D121 -0.78726 -0.00008 0.00000 -0.02285 -0.02267 -0.80993 D122 2.09420 0.00002 0.00000 -0.00621 -0.00612 2.08807 D123 2.53906 -0.00007 0.00000 0.00497 0.00506 2.54412 D124 -1.41124 -0.00006 0.00000 0.00496 0.00511 -1.40612 D125 2.11882 -0.00008 0.00000 0.02866 0.02880 2.14762 D126 0.22179 -0.00035 0.00000 0.02902 0.02905 0.25084 D127 -1.84349 0.00008 0.00000 0.04111 0.04092 -1.80257 D128 0.39207 -0.00006 0.00000 0.00824 0.00823 0.40030 D129 2.72496 -0.00005 0.00000 0.00823 0.00828 2.73324 D130 -0.02817 -0.00007 0.00000 0.03193 0.03197 0.00380 D131 -1.92520 -0.00034 0.00000 0.03228 0.03222 -1.89298 D132 2.29271 0.00008 0.00000 0.04438 0.04410 2.33680 D133 -0.76708 -0.00017 0.00000 -0.00414 -0.00462 -0.77170 D134 -1.83716 -0.00015 0.00000 -0.00395 -0.00388 -1.84104 D135 -1.77051 -0.00020 0.00000 -0.01990 -0.01964 -1.79015 D136 -2.21799 -0.00023 0.00000 -0.02398 -0.02207 -2.24005 D137 -2.22646 -0.00006 0.00000 0.00212 0.00231 -2.22415 D138 0.08291 0.00002 0.00000 0.00343 0.00329 0.08620 D139 2.83438 0.00000 0.00000 0.00757 0.00748 2.84185 D140 2.36037 -0.00002 0.00000 0.00346 0.00278 2.36315 D141 1.29029 -0.00001 0.00000 0.00365 0.00352 1.29381 D142 1.35694 -0.00005 0.00000 -0.01230 -0.01224 1.34470 D143 0.90946 -0.00008 0.00000 -0.01637 -0.01467 0.89479 D144 0.90099 0.00009 0.00000 0.00973 0.00970 0.91069 D145 -3.07282 0.00017 0.00000 0.01104 0.01069 -3.06214 D146 -0.32136 0.00015 0.00000 0.01517 0.01487 -0.30648 D147 -0.13647 -0.00019 0.00000 -0.01446 -0.01434 -0.15081 D148 3.01772 -0.00032 0.00000 -0.02125 -0.02094 2.99678 D149 0.95522 -0.00010 0.00000 -0.02329 -0.02350 0.93172 D150 0.58114 -0.00001 0.00000 -0.04458 -0.04448 0.53665 D151 2.28248 0.00018 0.00000 0.00159 0.00186 2.28434 D152 -1.26499 -0.00002 0.00000 -0.00916 -0.00902 -1.27401 D153 1.33305 -0.00006 0.00000 -0.03367 -0.03410 1.29894 D154 0.95896 0.00003 0.00000 -0.05495 -0.05509 0.90387 D155 2.66030 0.00023 0.00000 -0.00879 -0.00875 2.65156 D156 -0.88717 0.00002 0.00000 -0.01954 -0.01963 -0.90679 D157 0.43033 0.00000 0.00000 -0.03804 -0.03829 0.39204 D158 0.05625 0.00009 0.00000 -0.05932 -0.05928 -0.00303 D159 1.75759 0.00028 0.00000 -0.01316 -0.01293 1.74466 D160 -1.78988 0.00008 0.00000 -0.02391 -0.02382 -1.81370 D161 -1.32938 -0.00018 0.00000 -0.01731 -0.01773 -1.34711 D162 -1.70346 -0.00008 0.00000 -0.03859 -0.03872 -1.74218 D163 -0.00212 0.00011 0.00000 0.00757 0.00763 0.00551 D164 2.73359 -0.00009 0.00000 -0.00318 -0.00325 2.73034 D165 2.23318 -0.00009 0.00000 -0.02051 -0.02095 2.21222 D166 1.85909 0.00000 0.00000 -0.04180 -0.04194 1.81716 D167 -2.72275 0.00019 0.00000 0.00437 0.00441 -2.71834 D168 0.01297 -0.00001 0.00000 -0.00638 -0.00648 0.00649 D169 1.83997 -0.00011 0.00000 -0.01013 -0.00998 1.82999 D170 -1.29101 0.00002 0.00000 -0.00617 -0.00621 -1.29722 D171 0.77888 -0.00008 0.00000 -0.02055 -0.02023 0.75865 D172 -2.35210 0.00005 0.00000 -0.01660 -0.01646 -2.36856 D173 1.41421 -0.00026 0.00000 -0.00546 -0.00536 1.40884 D174 -1.71677 -0.00013 0.00000 -0.00150 -0.00159 -1.71837 D175 2.22238 -0.00029 0.00000 -0.01008 -0.00978 2.21260 D176 -0.90860 -0.00016 0.00000 -0.00613 -0.00601 -0.91461 D177 -0.07943 -0.00016 0.00000 -0.01598 -0.01589 -0.09532 D178 3.07277 -0.00003 0.00000 -0.01203 -0.01212 3.06066 D179 -2.84208 -0.00017 0.00000 -0.01554 -0.01539 -2.85748 D180 0.31012 -0.00003 0.00000 -0.01158 -0.01162 0.29850 D181 0.13536 0.00019 0.00000 0.01862 0.01846 0.15382 D182 -3.01567 0.00007 0.00000 0.01507 0.01507 -3.00060 Item Value Threshold Converged? Maximum Force 0.003127 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.162834 0.001800 NO RMS Displacement 0.027038 0.001200 NO Predicted change in Energy=-7.703357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780741 -0.269068 -0.388890 2 6 0 -0.347497 0.135174 -0.110250 3 6 0 -1.990339 2.281469 -0.434371 4 6 0 -2.721785 0.958353 -0.586053 5 1 0 -1.774610 -0.854749 -1.302382 6 1 0 -2.148859 -0.917654 0.394462 7 1 0 -3.114506 0.931805 -1.597176 8 1 0 -3.570597 0.905991 0.084856 9 6 0 0.160761 1.285402 -0.658844 10 1 0 1.221449 1.416643 -0.744247 11 6 0 -0.682380 2.388507 -0.821521 12 1 0 -0.258434 3.351507 -1.027492 13 1 0 -2.596512 3.167263 -0.394050 14 1 0 0.325250 -0.646942 0.182959 15 6 0 -0.832626 3.253579 1.886008 16 6 0 -1.638570 2.021395 1.752642 17 6 0 -0.811626 0.944745 1.918014 18 6 0 0.560551 1.446345 2.172420 19 8 0 0.492590 2.830843 2.017487 20 1 0 -2.694309 2.047402 1.910665 21 1 0 -1.081538 -0.038159 2.223551 22 8 0 -1.142213 4.402322 1.886898 23 8 0 1.575544 0.873915 2.442612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515005 0.000000 3 C 2.559539 2.722236 0.000000 4 C 1.559167 2.557588 1.519426 0.000000 5 H 1.085139 2.106603 3.261264 2.167397 0.000000 6 H 1.081579 2.146645 3.308546 2.192956 1.738764 7 H 2.163557 3.240665 2.106528 1.085037 2.252554 8 H 2.192894 3.319728 2.158414 1.083209 2.872317 9 C 2.501736 1.371972 2.381128 2.901953 2.956357 10 H 3.461365 2.122666 3.340588 3.972928 3.800935 11 C 2.907968 2.386538 1.368247 2.501991 3.455851 12 H 3.979171 3.345753 2.120441 3.462680 4.479614 13 H 3.531838 3.785786 1.074105 2.220775 4.204422 14 H 2.214723 1.072504 3.783998 3.528849 2.580471 15 C 4.299201 3.734280 2.769379 3.866273 5.285028 16 C 3.138885 2.948740 2.230338 2.787994 4.198081 17 C 2.781067 2.232639 2.951256 3.149483 3.812671 18 C 3.870995 2.784655 3.741635 4.315210 4.777265 19 O 4.535211 3.535484 3.532472 4.540578 5.453926 20 H 3.389483 3.639813 2.459584 2.724038 4.426285 21 H 2.714231 2.452649 3.642958 3.402546 3.685020 22 O 5.235344 4.777942 3.256628 4.524540 6.181281 23 O 4.537452 3.280386 4.793095 5.258040 5.313830 6 7 8 9 10 6 H 0.000000 7 H 2.884371 0.000000 8 H 2.332997 1.742962 0.000000 9 C 3.361138 3.425328 3.823620 0.000000 10 H 4.254947 4.445567 4.889978 1.072184 0.000000 11 C 3.815741 2.939194 3.370634 1.397924 2.138938 12 H 4.880716 3.786377 4.264773 2.140190 2.452341 13 H 4.184339 2.590965 2.508295 3.348742 4.214752 14 H 2.497845 4.182493 4.195098 2.114153 2.433366 15 C 4.621294 4.767618 4.031352 3.367018 3.809436 16 C 3.277660 3.819277 2.785384 3.097506 3.844462 17 C 2.752804 4.202378 3.312686 2.775208 3.382856 18 C 4.011300 5.289674 4.660074 2.863877 2.990755 19 O 4.864431 5.448236 4.893833 3.108255 3.187221 20 H 3.374603 3.704871 2.324710 3.915921 4.772795 21 H 2.293088 4.435284 3.414798 3.406364 4.028402 22 O 5.616302 5.298415 4.622633 4.230099 4.628618 23 O 4.612572 6.190300 5.660637 3.433651 3.252077 11 12 13 14 15 11 C 0.000000 12 H 1.072158 0.000000 13 H 2.110235 2.429363 0.000000 14 H 3.352350 4.218231 4.839193 0.000000 15 C 2.846337 2.971157 2.883992 4.410795 0.000000 16 C 2.770449 3.376851 2.615140 3.666131 1.478380 17 C 3.099388 3.843765 3.670292 2.614645 2.309151 18 C 3.375830 3.813112 4.417621 2.897442 2.299798 19 O 3.104220 3.179155 3.933350 3.935541 1.397208 20 H 3.410139 4.033230 2.564247 4.400249 2.218407 21 H 3.914141 4.768293 4.407007 2.552191 3.318348 22 O 3.406234 3.221638 2.973732 5.527380 1.189730 23 O 4.248149 4.641504 5.541854 2.997044 3.431019 16 17 18 19 20 16 C 0.000000 17 C 1.367611 0.000000 18 C 2.311499 1.482968 0.000000 19 O 2.295036 2.295265 1.394797 0.000000 20 H 1.067816 2.181834 3.320225 3.283521 0.000000 21 H 2.184903 1.064098 2.214232 3.278950 2.654900 22 O 2.435818 3.473485 3.423264 2.271383 2.820499 23 O 3.481852 2.445159 1.196198 2.276640 4.460009 21 22 23 21 H 0.000000 22 O 4.453638 0.000000 23 O 2.817792 4.488282 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 -2.370753 0.795385 -0.527746 2 6 0 -1.250993 1.366926 0.317666 3 6 0 -1.264067 -1.355267 0.309620 4 6 0 -2.387407 -0.763690 -0.525126 5 1 0 -3.303635 1.155330 -0.106204 6 1 0 -2.315842 1.180590 -1.536912 7 1 0 -3.318370 -1.097005 -0.078455 8 1 0 -2.364363 -1.151903 -1.536116 9 6 0 -0.823170 0.696092 1.435367 10 1 0 -0.283977 1.217718 2.201366 11 6 0 -0.826497 -0.701815 1.429278 12 1 0 -0.288829 -1.234585 2.188614 13 1 0 -1.109272 -2.415199 0.230342 14 1 0 -1.084183 2.423906 0.245336 15 6 0 1.446701 -1.158212 -0.221755 16 6 0 0.343142 -0.681127 -1.082077 17 6 0 0.353115 0.686442 -1.078204 18 6 0 1.472296 1.141441 -0.218201 19 8 0 2.003491 -0.013865 0.354999 20 1 0 -0.065115 -1.315761 -1.837589 21 1 0 -0.045586 1.338995 -1.818147 22 8 0 1.851634 -2.253281 0.006956 23 8 0 1.897996 2.234754 0.014899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2352294 0.8925875 0.6701974 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 824.0621122738 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) = -605.610199489 A.U. after 13 cycles Convg = 0.6688D-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 -0.000931898 -0.001165425 0.001050429 2 6 0.001094939 0.003351142 -0.001583296 3 6 -0.002366420 -0.000324163 -0.000012966 4 6 -0.000092498 0.000372070 0.000366665 5 1 0.000288865 0.000111025 0.000133566 6 1 -0.000392694 -0.000362271 -0.000173932 7 1 -0.000553707 0.000523764 0.000343223 8 1 0.000820929 0.000728475 -0.000831169 9 6 -0.000087591 -0.000115534 0.000337552 10 1 0.000081421 -0.000040735 0.000371829 11 6 0.002506785 -0.001758157 -0.000850168 12 1 0.000044975 -0.000005027 0.000210832 13 1 -0.000334360 -0.000283690 0.000261172 14 1 0.000768365 -0.000819439 0.000151278 15 6 0.003234150 -0.004461219 0.000906803 16 6 -0.005446266 0.000224238 0.000645549 17 6 0.003858089 -0.002097000 0.001063376 18 6 0.003787658 -0.001807958 -0.000743442 19 8 0.001319889 0.000739098 0.000656110 20 1 0.001912165 -0.000142716 -0.000554291 21 1 -0.001484782 -0.000351138 0.000374525 22 8 -0.000489997 0.003064814 -0.000239083 23 8 -0.007538017 0.004619847 -0.001884563 ------------------------------------------------------------------- Cartesian Forces: Max 0.007538017 RMS 0.001863917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009032587 RMS 0.000656512 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 18 19 21 22 29 31 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 --- -0.02428 0.00039 0.00113 0.00310 0.00565 Eigenvalues --- 0.00600 0.00671 0.00695 0.00989 0.01082 Eigenvalues --- 0.01152 0.01222 0.01461 0.01558 0.01755 Eigenvalues --- 0.01932 0.01958 0.02182 0.02360 0.02382 Eigenvalues --- 0.02519 0.02779 0.03065 0.03265 0.03479 Eigenvalues --- 0.03543 0.03818 0.03910 0.04605 0.05867 Eigenvalues --- 0.06048 0.06570 0.06811 0.08236 0.09446 Eigenvalues --- 0.11568 0.12610 0.13752 0.14088 0.16619 Eigenvalues --- 0.18197 0.20310 0.21086 0.22524 0.24503 Eigenvalues --- 0.25892 0.26063 0.26767 0.27095 0.28029 Eigenvalues --- 0.28453 0.29487 0.29760 0.30105 0.37272 Eigenvalues --- 0.39880 0.40212 0.40474 0.40572 0.40658 Eigenvalues --- 0.42031 0.65620 0.68438 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R25 R14 1 -0.32844 -0.30794 -0.23431 -0.21720 -0.21286 R7 R15 R9 R22 R18 1 -0.20749 -0.20261 -0.17213 -0.13422 -0.13319 RFO step: Lambda0=2.141181655D-08 Lambda=-3.76058837D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00542069 RMS(Int)= 0.00005911 Iteration 2 RMS(Cart)= 0.00002911 RMS(Int)= 0.00002541 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86294 0.00133 0.00000 0.00827 0.00826 2.87120 R2 2.94640 0.00069 0.00000 0.00338 0.00339 2.94979 R3 2.05062 -0.00017 0.00000 -0.00053 -0.00053 2.05009 R4 2.04389 0.00022 0.00000 0.00023 0.00023 2.04412 R5 2.59265 -0.00074 0.00000 -0.00268 -0.00263 2.59002 R6 2.02674 0.00088 0.00000 0.00288 0.00290 2.02964 R7 5.57231 0.00005 0.00000 -0.01410 -0.01417 5.55814 R8 4.21908 -0.00007 0.00000 -0.02283 -0.02285 4.19623 R9 4.63483 0.00042 0.00000 -0.01649 -0.01644 4.61839 R10 2.87130 -0.00066 0.00000 -0.00464 -0.00463 2.86667 R11 2.58561 0.00177 0.00000 0.00726 0.00730 2.59292 R12 2.02977 0.00010 0.00000 -0.00041 -0.00041 2.02936 R13 4.21473 0.00006 0.00000 0.02087 0.02084 4.23557 R14 5.57706 -0.00004 0.00000 0.01677 0.01674 5.59381 R15 4.64794 -0.00047 0.00000 0.00540 0.00541 4.65335 R16 2.05042 -0.00013 0.00000 0.00000 0.00000 2.05042 R17 2.04697 -0.00065 0.00000 -0.00296 -0.00297 2.04400 R18 5.26854 -0.00002 0.00000 0.00504 0.00503 5.27358 R19 5.26361 -0.00024 0.00000 -0.00243 -0.00236 5.26125 R20 2.02613 0.00005 0.00000 0.00002 0.00002 2.02616 R21 2.64169 -0.00102 0.00000 -0.00418 -0.00415 2.63755 R22 5.24438 -0.00011 0.00000 -0.00138 -0.00143 5.24295 R23 2.02608 -0.00003 0.00000 0.00008 0.00008 2.02616 R24 4.94190 -0.00009 0.00000 0.02790 0.02791 4.96980 R25 4.94096 0.00024 0.00000 -0.02670 -0.02672 4.91425 R26 2.79373 0.00124 0.00000 0.00611 0.00611 2.79985 R27 2.64034 -0.00068 0.00000 -0.00544 -0.00544 2.63490 R28 2.24826 0.00309 0.00000 0.00582 0.00582 2.25409 R29 2.58441 0.00019 0.00000 0.00528 0.00530 2.58971 R30 2.01788 -0.00136 0.00000 -0.00519 -0.00515 2.01273 R31 2.80240 -0.00147 0.00000 -0.00409 -0.00409 2.79832 R32 2.01085 0.00044 0.00000 0.00168 0.00169 2.01255 R33 2.63578 -0.00072 0.00000 -0.00099 -0.00100 2.63479 R34 2.26049 -0.00903 0.00000 -0.01354 -0.01354 2.24695 A1 1.96512 -0.00038 0.00000 -0.00220 -0.00220 1.96292 A2 1.86868 -0.00010 0.00000 -0.00249 -0.00250 1.86618 A3 1.92707 0.00038 0.00000 0.00338 0.00339 1.93046 A4 1.89848 0.00021 0.00000 -0.00036 -0.00037 1.89811 A5 1.93718 0.00002 0.00000 0.00176 0.00175 1.93893 A6 1.86290 -0.00013 0.00000 -0.00021 -0.00021 1.86269 A7 2.09512 0.00042 0.00000 0.00188 0.00188 2.09699 A8 2.03657 -0.00015 0.00000 -0.00122 -0.00123 2.03534 A9 1.44311 -0.00009 0.00000 0.00107 0.00107 1.44418 A10 1.63802 -0.00010 0.00000 -0.00182 -0.00183 1.63619 A11 1.44347 -0.00029 0.00000 -0.00907 -0.00909 1.43438 A12 2.08096 -0.00027 0.00000 -0.00218 -0.00218 2.07878 A13 1.44903 0.00031 0.00000 0.00582 0.00582 1.45484 A14 2.15388 0.00025 0.00000 0.01251 0.01248 2.16637 A15 2.17536 -0.00006 0.00000 -0.00243 -0.00244 2.17292 A16 1.44653 -0.00005 0.00000 -0.00037 -0.00033 1.44620 A17 0.81347 0.00001 0.00000 0.00212 0.00213 0.81560 A18 2.09447 0.00005 0.00000 0.00093 0.00092 2.09538 A19 2.03779 -0.00043 0.00000 -0.00241 -0.00241 2.03538 A20 1.44791 0.00031 0.00000 -0.00534 -0.00533 1.44258 A21 1.44499 0.00013 0.00000 -0.00142 -0.00142 1.44357 A22 2.07784 0.00043 0.00000 0.00241 0.00242 2.08026 A23 1.70703 -0.00018 0.00000 -0.00337 -0.00340 1.70363 A24 1.44967 -0.00037 0.00000 -0.00197 -0.00200 1.44768 A25 2.15415 -0.00045 0.00000 -0.00537 -0.00539 2.14876 A26 2.17609 -0.00006 0.00000 0.00544 0.00545 2.18154 A27 1.45168 0.00002 0.00000 0.00367 0.00370 1.45538 A28 0.81103 -0.00016 0.00000 -0.00149 -0.00148 0.80956 A29 1.96313 -0.00011 0.00000 -0.00019 -0.00017 1.96296 A30 1.89339 0.00024 0.00000 0.00153 0.00144 1.89483 A31 1.93540 0.00022 0.00000 0.00311 0.00310 1.93849 A32 1.53038 -0.00001 0.00000 -0.00477 -0.00477 1.52561 A33 1.86353 -0.00021 0.00000 0.00498 0.00496 1.86849 A34 1.93637 -0.00009 0.00000 -0.00318 -0.00319 1.93319 A35 1.86751 -0.00005 0.00000 -0.00641 -0.00630 1.86120 A36 2.76974 -0.00024 0.00000 0.00949 0.00946 2.77921 A37 2.09550 0.00018 0.00000 0.00016 0.00014 2.09564 A38 2.07677 -0.00008 0.00000 -0.00194 -0.00194 2.07483 A39 2.08382 -0.00011 0.00000 0.00097 0.00099 2.08480 A40 2.02152 -0.00008 0.00000 -0.00301 -0.00301 2.01850 A41 1.56438 0.00008 0.00000 0.00665 0.00664 1.57102 A42 2.07362 0.00016 0.00000 0.00210 0.00209 2.07571 A43 2.09742 -0.00007 0.00000 -0.00254 -0.00255 2.09487 A44 2.08590 -0.00012 0.00000 0.00022 0.00023 2.08613 A45 1.84770 0.00073 0.00000 0.00588 0.00588 1.85359 A46 2.29557 -0.00004 0.00000 -0.00331 -0.00331 2.29226 A47 2.13989 -0.00070 0.00000 -0.00259 -0.00259 2.13730 A48 1.07488 -0.00010 0.00000 0.00045 0.00046 1.07533 A49 0.92262 0.00022 0.00000 0.00229 0.00229 0.92491 A50 1.23372 0.00022 0.00000 0.00324 0.00323 1.23695 A51 1.49279 -0.00006 0.00000 -0.00251 -0.00250 1.49030 A52 1.92991 -0.00056 0.00000 -0.00837 -0.00836 1.92155 A53 2.14356 0.00014 0.00000 0.00291 0.00289 2.14645 A54 0.86343 -0.00026 0.00000 -0.00318 -0.00320 0.86023 A55 1.64813 0.00014 0.00000 0.00375 0.00377 1.65190 A56 0.84486 -0.00022 0.00000 -0.00420 -0.00419 0.84067 A57 2.22091 -0.00003 0.00000 0.00187 0.00186 2.22277 A58 1.60699 0.00021 0.00000 -0.00360 -0.00359 1.60341 A59 1.31738 -0.00008 0.00000 -0.00259 -0.00259 1.31479 A60 0.96414 -0.00037 0.00000 -0.00576 -0.00576 0.95837 A61 2.44325 -0.00002 0.00000 0.00299 0.00297 2.44623 A62 1.74829 0.00035 0.00000 -0.00200 -0.00198 1.74631 A63 0.94293 -0.00002 0.00000 -0.00184 -0.00184 0.94109 A64 1.47921 0.00034 0.00000 0.00868 0.00868 1.48789 A65 2.29923 -0.00008 0.00000 -0.00582 -0.00582 2.29340 A66 1.31671 -0.00003 0.00000 -0.00644 -0.00644 1.31028 A67 1.89189 -0.00066 0.00000 -0.00507 -0.00509 1.88680 A68 2.10057 0.00051 0.00000 0.00440 0.00440 2.10497 A69 2.21318 0.00017 0.00000 0.00353 0.00352 2.21669 A70 1.07373 -0.00008 0.00000 -0.00158 -0.00158 1.07214 A71 1.65705 -0.00011 0.00000 -0.00493 -0.00491 1.65214 A72 0.85560 0.00018 0.00000 -0.00042 -0.00041 0.85519 A73 1.49117 0.00010 0.00000 0.00174 0.00176 1.49292 A74 1.93167 -0.00061 0.00000 0.00015 0.00017 1.93184 A75 2.14830 -0.00027 0.00000 -0.01143 -0.01144 2.13685 A76 0.80406 -0.00006 0.00000 0.00146 0.00146 0.80552 A77 1.57375 0.00024 0.00000 -0.00017 -0.00019 1.57356 A78 1.36287 -0.00044 0.00000 -0.00312 -0.00310 1.35977 A79 2.05881 0.00000 0.00000 0.00136 0.00133 2.06013 A80 2.29417 0.00017 0.00000 0.00462 0.00458 2.29875 A81 1.48812 0.00013 0.00000 -0.00688 -0.00687 1.48125 A82 1.30624 0.00014 0.00000 0.00470 0.00477 1.31101 A83 1.89015 -0.00057 0.00000 -0.00228 -0.00227 1.88788 A84 2.22500 -0.00042 0.00000 -0.00810 -0.00810 2.21690 A85 2.09194 0.00103 0.00000 0.01152 0.01151 2.10346 A86 1.84585 0.00188 0.00000 0.00742 0.00742 1.85328 A87 2.29430 -0.00057 0.00000 -0.00205 -0.00205 2.29224 A88 2.14295 -0.00131 0.00000 -0.00532 -0.00532 2.13762 A89 1.93584 -0.00134 0.00000 -0.00555 -0.00556 1.93028 D1 -0.55492 -0.00010 0.00000 -0.00299 -0.00299 -0.55791 D2 2.98413 -0.00005 0.00000 0.00163 0.00163 2.98575 D3 0.79845 0.00009 0.00000 0.00407 0.00408 0.80253 D4 1.21387 0.00014 0.00000 0.00767 0.00768 1.22155 D5 1.61898 0.00012 0.00000 0.00666 0.00662 1.62561 D6 1.53074 -0.00014 0.00000 -0.00635 -0.00635 1.52439 D7 -1.21340 -0.00009 0.00000 -0.00174 -0.00173 -1.21513 D8 2.88411 0.00006 0.00000 0.00071 0.00072 2.88483 D9 -2.98365 0.00010 0.00000 0.00430 0.00432 -2.97933 D10 -2.57854 0.00009 0.00000 0.00330 0.00326 -2.57528 D11 -2.73086 -0.00015 0.00000 -0.00624 -0.00625 -2.73710 D12 0.80819 -0.00009 0.00000 -0.00163 -0.00163 0.80656 D13 -1.37748 0.00005 0.00000 0.00082 0.00082 -1.37666 D14 -0.96207 0.00009 0.00000 0.00441 0.00443 -0.95764 D15 -0.55695 0.00008 0.00000 0.00341 0.00337 -0.55358 D16 -0.01405 -0.00005 0.00000 0.00295 0.00296 -0.01110 D17 2.04332 -0.00022 0.00000 0.00998 0.00992 2.05324 D18 -2.19383 -0.00002 0.00000 0.00489 0.00490 -2.18893 D19 -0.85112 -0.00010 0.00000 -0.00093 -0.00091 -0.85203 D20 -2.08233 0.00017 0.00000 0.00764 0.00765 -2.07469 D21 -0.02496 0.00000 0.00000 0.01466 0.01461 -0.01035 D22 2.02108 0.00021 0.00000 0.00958 0.00959 2.03067 D23 -2.91940 0.00012 0.00000 0.00376 0.00378 -2.91562 D24 2.15633 0.00019 0.00000 0.00710 0.00711 2.16344 D25 -2.06948 0.00002 0.00000 0.01413 0.01407 -2.05541 D26 -0.02345 0.00022 0.00000 0.00904 0.00906 -0.01439 D27 1.31926 0.00014 0.00000 0.00322 0.00325 1.32250 D28 -2.78897 -0.00014 0.00000 -0.00366 -0.00366 -2.79263 D29 0.60204 -0.00009 0.00000 -0.00014 -0.00014 0.60190 D30 -0.05486 -0.00017 0.00000 -0.00815 -0.00815 -0.06301 D31 -2.94704 -0.00011 0.00000 -0.00463 -0.00463 -2.95166 D32 2.14417 -0.00012 0.00000 -0.00806 -0.00806 2.13611 D33 -0.74800 -0.00007 0.00000 -0.00454 -0.00454 -0.75254 D34 1.71622 -0.00026 0.00000 -0.00156 -0.00151 1.71470 D35 -1.17596 -0.00021 0.00000 0.00195 0.00201 -1.17395 D36 -1.14663 -0.00005 0.00000 0.00013 0.00014 -1.14649 D37 -0.48242 -0.00017 0.00000 -0.00175 -0.00175 -0.48417 D38 -0.21099 -0.00043 0.00000 -0.00484 -0.00485 -0.21584 D39 -1.16481 -0.00009 0.00000 -0.00012 -0.00010 -1.16491 D40 -2.60793 -0.00050 0.00000 -0.00954 -0.00952 -2.61745 D41 0.04798 -0.00021 0.00000 -0.01081 -0.01082 0.03716 D42 0.97595 0.00034 0.00000 0.00052 0.00054 0.97649 D43 1.64016 0.00022 0.00000 -0.00136 -0.00135 1.63882 D44 1.91159 -0.00004 0.00000 -0.00445 -0.00445 1.90714 D45 0.95777 0.00030 0.00000 0.00028 0.00030 0.95808 D46 -0.48535 -0.00011 0.00000 -0.00915 -0.00911 -0.49446 D47 2.17056 0.00018 0.00000 -0.01042 -0.01042 2.16015 D48 3.08589 0.00022 0.00000 0.00140 0.00141 3.08731 D49 -2.53308 0.00010 0.00000 -0.00048 -0.00047 -2.53355 D50 -2.26165 -0.00016 0.00000 -0.00357 -0.00358 -2.26522 D51 3.06772 0.00018 0.00000 0.00116 0.00118 3.06889 D52 1.62459 -0.00023 0.00000 -0.00827 -0.00824 1.61635 D53 -2.00268 0.00006 0.00000 -0.00954 -0.00954 -2.01222 D54 -2.66259 0.00027 0.00000 0.01380 0.01380 -2.64879 D55 -1.99838 0.00014 0.00000 0.01192 0.01191 -1.98647 D56 -1.72695 -0.00011 0.00000 0.00882 0.00881 -1.71814 D57 -2.68077 0.00022 0.00000 0.01355 0.01356 -2.66721 D58 2.15930 -0.00019 0.00000 0.00413 0.00414 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-0.00751 -0.00753 -1.90051 D132 2.33680 -0.00015 0.00000 -0.01909 -0.01911 2.31769 D133 -0.77170 0.00025 0.00000 0.00325 0.00321 -0.76849 D134 -1.84104 0.00024 0.00000 0.00034 0.00035 -1.84069 D135 -1.79015 0.00035 0.00000 0.00596 0.00596 -1.78419 D136 -2.24005 0.00056 0.00000 0.00709 0.00710 -2.23296 D137 -2.22415 0.00011 0.00000 0.00143 0.00146 -2.22270 D138 0.08620 0.00003 0.00000 -0.00252 -0.00251 0.08369 D139 2.84185 0.00008 0.00000 0.00484 0.00483 2.84669 D140 2.36315 0.00001 0.00000 0.00074 0.00069 2.36384 D141 1.29381 0.00000 0.00000 -0.00218 -0.00216 1.29164 D142 1.34470 0.00012 0.00000 0.00345 0.00345 1.34815 D143 0.89479 0.00033 0.00000 0.00458 0.00458 0.89938 D144 0.91069 -0.00013 0.00000 -0.00108 -0.00106 0.90964 D145 -3.06214 -0.00021 0.00000 -0.00503 -0.00502 -3.06716 D146 -0.30648 -0.00016 0.00000 0.00233 0.00232 -0.30416 D147 -0.15081 0.00028 0.00000 0.00300 0.00300 -0.14781 D148 2.99678 0.00048 0.00000 0.00525 0.00524 3.00202 D149 0.93172 0.00003 0.00000 0.00359 0.00359 0.93531 D150 0.53665 -0.00003 0.00000 0.01009 0.01014 0.54679 D151 2.28434 -0.00031 0.00000 0.00040 0.00042 2.28475 D152 -1.27401 0.00003 0.00000 0.00648 0.00649 -1.26752 D153 1.29894 -0.00015 0.00000 0.00213 0.00212 1.30106 D154 0.90387 -0.00021 0.00000 0.00863 0.00867 0.91254 D155 2.65156 -0.00049 0.00000 -0.00106 -0.00105 2.65051 D156 -0.90679 -0.00014 0.00000 0.00502 0.00503 -0.90177 D157 0.39204 -0.00001 0.00000 0.00956 0.00950 0.40154 D158 -0.00303 -0.00007 0.00000 0.01606 0.01605 0.01302 D159 1.74466 -0.00035 0.00000 0.00637 0.00633 1.75099 D160 -1.81370 -0.00001 0.00000 0.01245 0.01241 -1.80129 D161 -1.34711 0.00018 0.00000 0.00491 0.00486 -1.34225 D162 -1.74218 0.00012 0.00000 0.01140 0.01141 -1.73076 D163 0.00551 -0.00016 0.00000 0.00171 0.00169 0.00720 D164 2.73034 0.00018 0.00000 0.00779 0.00777 2.73811 D165 2.21222 0.00005 0.00000 -0.00311 -0.00314 2.20909 D166 1.81716 -0.00001 0.00000 0.00339 0.00341 1.82057 D167 -2.71834 -0.00029 0.00000 -0.00630 -0.00631 -2.72465 D168 0.00649 0.00005 0.00000 -0.00022 -0.00023 0.00626 D169 1.82999 0.00002 0.00000 -0.00103 -0.00104 1.82895 D170 -1.29722 -0.00025 0.00000 -0.00606 -0.00607 -1.30329 D171 0.75865 0.00008 0.00000 0.00256 0.00257 0.76122 D172 -2.36856 -0.00019 0.00000 -0.00246 -0.00246 -2.37102 D173 1.40884 0.00044 0.00000 -0.00095 -0.00094 1.40790 D174 -1.71837 0.00018 0.00000 -0.00597 -0.00597 -1.72433 D175 2.21260 0.00032 0.00000 0.00174 0.00175 2.21435 D176 -0.91461 0.00005 0.00000 -0.00329 -0.00327 -0.91789 D177 -0.09532 0.00020 0.00000 -0.00021 -0.00020 -0.09552 D178 3.06066 -0.00007 0.00000 -0.00524 -0.00523 3.05543 D179 -2.85748 0.00025 0.00000 -0.00058 -0.00060 -2.85808 D180 0.29850 -0.00001 0.00000 -0.00560 -0.00563 0.29287 D181 0.15382 -0.00026 0.00000 -0.00176 -0.00176 0.15206 D182 -3.00060 -0.00002 0.00000 0.00274 0.00273 -2.99786 Item Value Threshold Converged? Maximum Force 0.009033 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.028096 0.001800 NO RMS Displacement 0.005433 0.001200 NO Predicted change in Energy=-1.907357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.779045 -0.268046 -0.383653 2 6 0 -0.343890 0.145041 -0.104033 3 6 0 -1.996085 2.280934 -0.442099 4 6 0 -2.723971 0.957811 -0.586126 5 1 0 -1.766915 -0.853648 -1.296804 6 1 0 -2.147264 -0.918408 0.398343 7 1 0 -3.124132 0.922785 -1.594070 8 1 0 -3.570835 0.910992 0.085121 9 6 0 0.162507 1.292153 -0.657369 10 1 0 1.223143 1.427227 -0.737430 11 6 0 -0.683752 2.388892 -0.827865 12 1 0 -0.263734 3.352836 -1.037640 13 1 0 -2.605882 3.164177 -0.406506 14 1 0 0.332483 -0.635117 0.191651 15 6 0 -0.822066 3.248790 1.890692 16 6 0 -1.639097 2.020253 1.755247 17 6 0 -0.812433 0.939138 1.916044 18 6 0 0.558041 1.439494 2.169479 19 8 0 0.499785 2.824581 2.020722 20 1 0 -2.692691 2.050069 1.908452 21 1 0 -1.093111 -0.043879 2.214557 22 8 0 -1.127345 4.401874 1.891294 23 8 0 1.565293 0.868141 2.439293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519374 0.000000 3 C 2.558871 2.721410 0.000000 4 C 1.560963 2.560819 1.516976 0.000000 5 H 1.084860 2.108336 3.257091 2.168503 0.000000 6 H 1.081700 2.153012 3.311342 2.195898 1.738501 7 H 2.166205 3.248821 2.108102 1.085037 2.255242 8 H 2.195539 3.321992 2.152798 1.081639 2.877117 9 C 2.505747 1.370578 2.384019 2.906650 2.955674 10 H 3.465868 2.121505 3.343571 3.977807 3.802070 11 C 2.907974 2.382080 1.372112 2.503783 3.450683 12 H 3.979278 3.341855 2.122424 3.463059 4.474508 13 H 3.530487 3.784611 1.073889 2.216813 4.199930 14 H 2.219069 1.074037 3.785131 3.533308 2.582775 15 C 4.296113 3.720327 2.785135 3.873042 5.280423 16 C 3.135410 2.941242 2.241367 2.790657 4.194122 17 C 2.771324 2.220548 2.960116 3.148838 3.800988 18 C 3.859553 2.767300 3.748589 4.312422 4.762252 19 O 4.531934 3.522259 3.548297 4.546767 5.447318 20 H 3.385580 3.632642 2.462448 2.723403 4.422929 21 H 2.696563 2.443949 3.643891 3.392184 3.665978 22 O 5.235288 4.766105 3.270751 4.533033 6.180091 23 O 4.521564 3.261343 4.793935 5.249665 5.294014 6 7 8 9 10 6 H 0.000000 7 H 2.883396 0.000000 8 H 2.339096 1.737632 0.000000 9 C 3.366920 3.437417 3.825496 0.000000 10 H 4.260472 4.459495 4.891351 1.072195 0.000000 11 C 3.818860 2.948220 3.369419 1.395729 2.137575 12 H 4.883980 3.794291 4.261469 2.138387 2.451306 13 H 4.186361 2.588963 2.499935 3.351326 4.217575 14 H 2.504420 4.190947 4.199725 2.112841 2.430993 15 C 4.620475 4.780520 4.034986 3.360123 3.795786 16 C 3.276454 3.824616 2.784133 3.097842 3.841553 17 C 2.745117 4.202989 3.310869 2.774451 3.379751 18 C 4.001912 5.290528 4.655264 2.858186 2.982051 19 O 4.863018 5.460433 4.896767 3.103911 3.175413 20 H 3.374874 3.704668 2.322319 3.912803 4.766799 21 H 2.274790 4.423248 3.403732 3.407274 4.030311 22 O 5.619122 5.314036 4.628083 4.222530 4.613405 23 O 4.597859 6.185604 5.650112 3.425917 3.243641 11 12 13 14 15 11 C 0.000000 12 H 1.072198 0.000000 13 H 2.114993 2.433019 0.000000 14 H 3.349146 4.215495 4.840084 0.000000 15 C 2.854664 2.982899 2.909686 4.393683 0.000000 16 C 2.778678 3.386387 2.629907 3.658271 1.481616 17 C 3.106023 3.853732 3.682593 2.600507 2.309811 18 C 3.380455 3.823847 4.429519 2.875185 2.292590 19 O 3.115291 3.196184 3.956252 3.917014 1.394329 20 H 3.411462 4.034413 2.570565 4.394235 2.221820 21 H 3.916923 4.775178 4.410224 2.544411 3.319642 22 O 3.412139 3.228770 2.999641 5.512817 1.192811 23 O 4.247965 4.648452 5.546986 2.971783 3.415836 16 17 18 19 20 16 C 0.000000 17 C 1.370416 0.000000 18 C 2.310039 1.480805 0.000000 19 O 2.300486 2.299515 1.394269 0.000000 20 H 1.065092 2.183940 3.317859 3.287001 0.000000 21 H 2.183966 1.064995 2.220074 3.286785 2.652729 22 O 2.439777 3.477114 3.419591 2.269837 2.825170 23 O 3.473240 2.435654 1.189033 2.266752 4.450749 21 22 23 21 H 0.000000 22 O 4.457621 0.000000 23 O 2.819467 4.476368 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 -2.362945 0.806242 -0.526251 2 6 0 -1.234663 1.364291 0.324666 3 6 0 -1.278475 -1.356706 0.306456 4 6 0 -2.392416 -0.754440 -0.528785 5 1 0 -3.290906 1.171919 -0.099529 6 1 0 -2.308667 1.196199 -1.533754 7 1 0 -3.330208 -1.082971 -0.092988 8 1 0 -2.367337 -1.142157 -1.538236 9 6 0 -0.815044 0.688358 1.440694 10 1 0 -0.267872 1.202470 2.206131 11 6 0 -0.834266 -0.707201 1.430516 12 1 0 -0.302767 -1.248521 2.188203 13 1 0 -1.134437 -2.417632 0.223239 14 1 0 -1.059047 2.421743 0.257505 15 6 0 1.447958 -1.154082 -0.225037 16 6 0 0.340730 -0.679054 -1.087348 17 6 0 0.350673 0.691287 -1.076979 18 6 0 1.469792 1.138388 -0.216481 19 8 0 2.006097 -0.015169 0.354195 20 1 0 -0.070818 -1.311510 -1.839045 21 1 0 -0.056137 1.341080 -1.816227 22 8 0 1.852616 -2.252554 0.003895 23 8 0 1.896304 2.223583 0.016410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370874 0.8922492 0.6712766 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 824.2748935123 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) = -605.610294946 A.U. after 12 cycles Convg = 0.7835D-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 0.000502265 0.000128467 0.000064126 2 6 -0.000512083 -0.000754797 -0.000390187 3 6 0.001840327 -0.000040102 -0.000576200 4 6 0.000130918 -0.001061734 0.000248299 5 1 0.000134709 0.000074533 -0.000056836 6 1 -0.000051813 -0.000003579 -0.000086386 7 1 0.000132280 0.000644688 -0.000052355 8 1 0.000107707 0.000125459 0.000319255 9 6 0.000233640 0.000207045 0.000051218 10 1 0.000035723 -0.000109781 0.000013858 11 6 -0.001662471 0.000216748 0.000220519 12 1 -0.000003861 0.000040722 0.000230655 13 1 0.000082747 0.000122881 0.000342713 14 1 -0.000114643 -0.000215037 -0.000137306 15 6 -0.000831602 0.002051861 -0.000093228 16 6 0.000112654 0.000164316 -0.000203451 17 6 -0.000395481 0.000637257 -0.000569124 18 6 -0.003358769 0.002205264 -0.001007400 19 8 -0.001096695 -0.000206895 -0.000042034 20 1 0.000078185 0.000098428 0.000100155 21 1 -0.000031443 0.000333272 0.000794664 22 8 0.000394617 -0.001969477 -0.000076140 23 8 0.004273088 -0.002689538 0.000905186 ------------------------------------------------------------------- Cartesian Forces: Max 0.004273088 RMS 0.000973845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005117589 RMS 0.000343499 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 16 17 18 19 21 22 29 31 32 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 --- -0.02461 -0.00502 0.00182 0.00215 0.00561 Eigenvalues --- 0.00603 0.00677 0.00761 0.00994 0.01081 Eigenvalues --- 0.01155 0.01237 0.01475 0.01559 0.01760 Eigenvalues --- 0.01943 0.01973 0.02232 0.02362 0.02387 Eigenvalues --- 0.02547 0.02775 0.03076 0.03270 0.03478 Eigenvalues --- 0.03554 0.03824 0.03891 0.04712 0.05875 Eigenvalues --- 0.06156 0.06571 0.06809 0.08304 0.09448 Eigenvalues --- 0.11582 0.12605 0.13753 0.14163 0.16629 Eigenvalues --- 0.18194 0.20356 0.21102 0.22535 0.24549 Eigenvalues --- 0.25894 0.26144 0.26806 0.27194 0.28034 Eigenvalues --- 0.28427 0.29527 0.29763 0.30122 0.37278 Eigenvalues --- 0.39880 0.40212 0.40474 0.40572 0.40658 Eigenvalues --- 0.42036 0.66110 0.69778 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R15 1 -0.32810 -0.30614 -0.26045 -0.22759 -0.20777 R25 R7 R9 R18 R22 1 -0.19166 -0.19127 -0.15173 -0.13685 -0.12858 RFO step: Lambda0=6.262420180D-07 Lambda=-5.02660726D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.02678338 RMS(Int)= 0.00069685 Iteration 2 RMS(Cart)= 0.00045701 RMS(Int)= 0.00040523 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00040523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87120 -0.00054 0.00000 -0.00185 -0.00219 2.86901 R2 2.94979 -0.00006 0.00000 -0.00509 -0.00518 2.94461 R3 2.05009 0.00001 0.00000 -0.00029 -0.00029 2.04979 R4 2.04412 -0.00004 0.00000 -0.00053 -0.00053 2.04359 R5 2.59002 0.00012 0.00000 0.00690 0.00767 2.59769 R6 2.02964 -0.00002 0.00000 0.00108 0.00111 2.03075 R7 5.55814 0.00010 0.00000 -0.06255 -0.06370 5.49444 R8 4.19623 0.00010 0.00000 -0.11448 -0.11464 4.08159 R9 4.61839 0.00016 0.00000 -0.05780 -0.05730 4.56109 R10 2.86667 0.00012 0.00000 0.00428 0.00451 2.87118 R11 2.59292 -0.00121 0.00000 -0.01870 -0.01788 2.57504 R12 2.02936 0.00016 0.00000 0.00348 0.00369 2.03305 R13 4.23557 -0.00012 0.00000 0.08512 0.08515 4.32072 R14 5.59381 -0.00018 0.00000 0.04031 0.03944 5.63325 R15 4.65335 0.00003 0.00000 0.05194 0.05192 4.70527 R16 2.05042 -0.00002 0.00000 0.00046 0.00046 2.05089 R17 2.04400 0.00014 0.00000 -0.00181 -0.00161 2.04239 R18 5.27358 -0.00011 0.00000 0.01824 0.01807 5.29165 R19 5.26125 -0.00017 0.00000 -0.04563 -0.04584 5.21541 R20 2.02616 0.00002 0.00000 0.00001 0.00001 2.02617 R21 2.63755 0.00033 0.00000 0.00192 0.00289 2.64044 R22 5.24295 -0.00012 0.00000 -0.03885 -0.03894 5.20402 R23 2.02616 -0.00001 0.00000 0.00008 0.00008 2.02624 R24 4.96980 -0.00022 0.00000 0.10560 0.10571 5.07551 R25 4.91425 0.00016 0.00000 -0.12539 -0.12524 4.78900 R26 2.79985 -0.00065 0.00000 -0.01478 -0.01481 2.78503 R27 2.63490 -0.00037 0.00000 0.00751 0.00756 2.64246 R28 2.25409 -0.00200 0.00000 -0.01404 -0.01404 2.24004 R29 2.58971 0.00000 0.00000 0.00195 0.00266 2.59237 R30 2.01273 -0.00016 0.00000 -0.00070 -0.00034 2.01240 R31 2.79832 0.00009 0.00000 0.00366 0.00368 2.80200 R32 2.01255 -0.00003 0.00000 -0.00080 -0.00030 2.01225 R33 2.63479 0.00006 0.00000 -0.01594 -0.01595 2.61884 R34 2.24695 0.00512 0.00000 0.03254 0.03254 2.27949 A1 1.96292 -0.00001 0.00000 -0.00694 -0.00710 1.95582 A2 1.86618 -0.00009 0.00000 -0.00507 -0.00493 1.86125 A3 1.93046 0.00008 0.00000 0.00939 0.00935 1.93981 A4 1.89811 0.00007 0.00000 0.00624 0.00631 1.90442 A5 1.93893 -0.00006 0.00000 -0.00512 -0.00508 1.93385 A6 1.86269 0.00001 0.00000 0.00196 0.00194 1.86463 A7 2.09699 -0.00005 0.00000 -0.00604 -0.00634 2.09065 A8 2.03534 -0.00004 0.00000 -0.00050 -0.00073 2.03462 A9 1.44418 0.00008 0.00000 0.02629 0.02659 1.47077 A10 1.63619 0.00008 0.00000 0.00872 0.00870 1.64489 A11 1.43438 0.00010 0.00000 -0.01497 -0.01478 1.41960 A12 2.07878 0.00010 0.00000 -0.00333 -0.00311 2.07567 A13 1.45484 -0.00015 0.00000 0.00681 0.00686 1.46170 A14 2.16637 -0.00016 0.00000 0.03591 0.03525 2.20162 A15 2.17292 0.00004 0.00000 -0.01113 -0.01147 2.16145 A16 1.44620 0.00004 0.00000 0.00275 0.00306 1.44926 A17 0.81560 -0.00002 0.00000 0.00690 0.00733 0.82293 A18 2.09538 0.00003 0.00000 0.00698 0.00645 2.10183 A19 2.03538 0.00008 0.00000 -0.00761 -0.00772 2.02766 A20 1.44258 -0.00006 0.00000 -0.03923 -0.03884 1.40374 A21 1.44357 0.00000 0.00000 -0.00483 -0.00485 1.43872 A22 2.08026 -0.00009 0.00000 0.01168 0.01195 2.09221 A23 1.70363 0.00011 0.00000 -0.01838 -0.01852 1.68511 A24 1.44768 0.00012 0.00000 -0.00170 -0.00185 1.44583 A25 2.14876 0.00006 0.00000 -0.02573 -0.02608 2.12267 A26 2.18154 -0.00009 0.00000 0.01620 0.01555 2.19709 A27 1.45538 -0.00008 0.00000 0.00052 0.00088 1.45625 A28 0.80956 -0.00002 0.00000 -0.00577 -0.00537 0.80419 A29 1.96296 0.00003 0.00000 0.00808 0.00786 1.97082 A30 1.89483 0.00019 0.00000 0.02129 0.02143 1.91627 A31 1.93849 0.00001 0.00000 0.00220 0.00219 1.94068 A32 1.52561 0.00009 0.00000 0.00046 0.00024 1.52584 A33 1.86849 -0.00035 0.00000 -0.01737 -0.01709 1.85140 A34 1.93319 -0.00001 0.00000 -0.01215 -0.01211 1.92108 A35 1.86120 0.00012 0.00000 -0.00251 -0.00310 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0.00000 0.00482 0.00377 2.21286 D166 1.82057 0.00001 0.00000 0.04379 0.04495 1.86552 D167 -2.72465 -0.00001 0.00000 0.00019 0.00004 -2.72461 D168 0.00626 -0.00007 0.00000 -0.02610 -0.02604 -0.01979 D169 1.82895 0.00006 0.00000 0.00588 0.00565 1.83460 D170 -1.30329 0.00008 0.00000 0.01662 0.01623 -1.28706 D171 0.76122 0.00009 0.00000 0.01504 0.01541 0.77663 D172 -2.37102 0.00010 0.00000 0.02577 0.02599 -2.34503 D173 1.40790 -0.00001 0.00000 -0.00999 -0.00983 1.39807 D174 -1.72433 0.00000 0.00000 0.00074 0.00075 -1.72359 D175 2.21435 0.00004 0.00000 0.01146 0.01133 2.22568 D176 -0.91789 0.00005 0.00000 0.02219 0.02191 -0.89598 D177 -0.09552 0.00006 0.00000 -0.00783 -0.00766 -0.10318 D178 3.05543 0.00008 0.00000 0.00290 0.00292 3.05834 D179 -2.85808 0.00009 0.00000 0.02361 0.02403 -2.83405 D180 0.29287 0.00010 0.00000 0.03434 0.03460 0.32748 D181 0.15206 -0.00001 0.00000 -0.01331 -0.01347 0.13858 D182 -2.99786 -0.00003 0.00000 -0.02298 -0.02315 -3.02101 Item Value Threshold Converged? Maximum Force 0.005118 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.163998 0.001800 NO RMS Displacement 0.026704 0.001200 NO Predicted change in Energy=-9.490542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.756578 -0.267226 -0.376026 2 6 0 -0.339025 0.180189 -0.067244 3 6 0 -2.015723 2.282750 -0.480835 4 6 0 -2.720713 0.940292 -0.577025 5 1 0 -1.708123 -0.840025 -1.295883 6 1 0 -2.130487 -0.934038 0.388845 7 1 0 -3.157434 0.900606 -1.569768 8 1 0 -3.544464 0.903065 0.121652 9 6 0 0.155780 1.326526 -0.642320 10 1 0 1.215390 1.479420 -0.701205 11 6 0 -0.709357 2.404106 -0.848941 12 1 0 -0.305310 3.370288 -1.079032 13 1 0 -2.649945 3.151555 -0.461464 14 1 0 0.349314 -0.584116 0.243963 15 6 0 -0.792862 3.238589 1.890086 16 6 0 -1.633395 2.035039 1.759748 17 6 0 -0.832367 0.929907 1.897351 18 6 0 0.549052 1.396923 2.165938 19 8 0 0.518537 2.776562 2.038687 20 1 0 -2.686153 2.092437 1.909568 21 1 0 -1.151126 -0.041577 2.194814 22 8 0 -1.059335 4.393463 1.870538 23 8 0 1.553330 0.781357 2.425852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518217 0.000000 3 C 2.565253 2.720870 0.000000 4 C 1.558222 2.551483 1.519361 0.000000 5 H 1.084704 2.103526 3.242013 2.170627 0.000000 6 H 1.081422 2.158438 3.334253 2.189609 1.739407 7 H 2.179736 3.274142 2.097523 1.085283 2.281515 8 H 2.194037 3.291362 2.145593 1.080787 2.901709 9 C 2.503612 1.374639 2.378207 2.903042 2.931761 10 H 3.462529 2.122761 3.336764 3.974794 3.778941 11 C 2.907978 2.386211 1.362653 2.502447 3.423694 12 H 3.978933 3.346876 2.113313 3.462811 4.443157 13 H 3.534610 3.784808 1.075841 2.215411 4.185212 14 H 2.218014 1.074627 3.786510 3.524614 2.582569 15 C 4.284245 3.659360 2.833775 3.883995 5.255777 16 C 3.142790 2.907535 2.286427 2.800221 4.196243 17 C 2.730483 2.159884 2.980987 3.112635 3.754511 18 C 3.814040 2.693738 3.790537 4.292286 4.699253 19 O 4.502403 3.451305 3.607536 4.550448 5.399729 20 H 3.414097 3.615728 2.489924 2.740762 4.453178 21 H 2.650794 2.413627 3.648167 3.333280 3.623911 22 O 5.220654 4.693136 3.301324 4.546992 6.151142 23 O 4.461562 3.187152 4.841606 5.225894 5.207424 6 7 8 9 10 6 H 0.000000 7 H 2.873448 0.000000 8 H 2.333596 1.735136 0.000000 9 C 3.376458 3.466836 3.801944 0.000000 10 H 4.267069 4.495666 4.864718 1.072202 0.000000 11 C 3.833397 2.961956 3.351568 1.397259 2.140449 12 H 4.900322 3.804571 4.245109 2.140160 2.455741 13 H 4.205346 2.559815 2.489156 3.351945 4.218332 14 H 2.508555 4.217973 4.169913 2.115066 2.429323 15 C 4.631823 4.798745 4.019123 3.311947 3.720557 16 C 3.307853 3.833446 2.759875 3.077835 3.805336 17 C 2.726719 4.174651 3.241805 2.753847 3.353770 18 C 3.971318 5.285817 4.602160 2.836535 2.944711 19 O 4.848491 5.482054 4.867545 3.069527 3.110497 20 H 3.432334 3.707876 2.312563 3.895554 4.734339 21 H 2.239902 4.368644 3.304302 3.410138 4.037420 22 O 5.632500 5.332708 4.627888 4.146935 4.503320 23 O 4.545600 6.178227 5.595681 3.415265 3.221798 11 12 13 14 15 11 C 0.000000 12 H 1.072242 0.000000 13 H 2.115349 2.434450 0.000000 14 H 3.353311 4.220919 4.842357 0.000000 15 C 2.864543 3.011763 2.997686 4.315943 0.000000 16 C 2.792009 3.406666 2.685846 3.617832 1.473777 17 C 3.119378 3.884856 3.715282 2.534232 2.309031 18 C 3.418700 3.892805 4.496172 2.767381 2.295335 19 O 3.159881 3.278934 4.053475 3.813637 1.398327 20 H 3.407966 4.029025 2.597082 4.376327 2.213277 21 H 3.929500 4.803571 4.415695 2.520216 3.313714 22 O 3.387565 3.211760 3.083928 5.422761 1.185380 23 O 4.298527 4.737227 5.623340 2.841621 3.439426 16 17 18 19 20 16 C 0.000000 17 C 1.371822 0.000000 18 C 2.309818 1.482755 0.000000 19 O 2.293137 2.292390 1.385831 0.000000 20 H 1.064914 2.188184 3.319039 3.279442 0.000000 21 H 2.175821 1.064834 2.227268 3.279338 2.644180 22 O 2.429812 3.471089 3.413712 2.265464 2.818294 23 O 3.488642 2.448046 1.206254 2.280687 4.467516 21 22 23 21 H 0.000000 22 O 4.447827 0.000000 23 O 2.836314 4.492405 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 -2.317612 0.891894 -0.493447 2 6 0 -1.145640 1.358850 0.351193 3 6 0 -1.351860 -1.353395 0.285349 4 6 0 -2.410561 -0.662246 -0.557220 5 1 0 -3.214047 1.282378 -0.023861 6 1 0 -2.275041 1.315199 -1.487667 7 1 0 -3.367967 -0.989578 -0.164707 8 1 0 -2.361092 -1.015075 -1.577595 9 6 0 -0.767721 0.632846 1.455605 10 1 0 -0.182549 1.097224 2.224724 11 6 0 -0.872643 -0.759861 1.414460 12 1 0 -0.378942 -1.349832 2.161385 13 1 0 -1.270267 -2.419286 0.164298 14 1 0 -0.914266 2.407631 0.314480 15 6 0 1.426546 -1.175289 -0.242874 16 6 0 0.336330 -0.678051 -1.100895 17 6 0 0.345518 0.693202 -1.062476 18 6 0 1.478819 1.119162 -0.206468 19 8 0 2.008533 -0.042003 0.333557 20 1 0 -0.083189 -1.300272 -1.856465 21 1 0 -0.057661 1.343250 -1.803257 22 8 0 1.805550 -2.272875 -0.004577 23 8 0 1.908161 2.218088 0.044683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340888 0.8998029 0.6743254 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 825.3228888266 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) = -605.609048139 A.U. after 14 cycles Convg = 0.5824D-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 -0.000224674 0.000885010 -0.003309162 2 6 0.000753404 -0.001320779 -0.001505378 3 6 -0.006081707 -0.002804235 0.005340545 4 6 -0.001805926 0.003299956 -0.000127844 5 1 -0.000856818 0.000142467 -0.000384386 6 1 0.000713795 -0.000153548 0.000066802 7 1 0.000608990 -0.002358942 -0.000346923 8 1 -0.000650102 -0.000699125 0.000407432 9 6 -0.000811202 -0.000774084 0.000491834 10 1 -0.000134700 0.000045575 -0.000808701 11 6 0.007509623 0.000397059 -0.001202963 12 1 0.000461115 -0.000045503 0.000298411 13 1 0.001629782 -0.000747140 0.000214174 14 1 -0.000123480 0.000158757 -0.000577912 15 6 0.002607627 -0.009932408 -0.000780895 16 6 -0.003324611 -0.001284983 -0.001875413 17 6 -0.000800894 0.002683882 0.001173962 18 6 0.018212328 -0.013190486 0.006476755 19 8 0.003714917 0.001236132 -0.000225048 20 1 0.000104889 -0.000533185 -0.000025939 21 1 0.001300253 -0.000252483 0.001130178 22 8 -0.002198220 0.011517372 0.000895376 23 8 -0.020604389 0.013730691 -0.005324904 ------------------------------------------------------------------- Cartesian Forces: Max 0.020604389 RMS 0.004896223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025308661 RMS 0.001685734 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 34 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 --- -0.02477 -0.00066 0.00038 0.00275 0.00565 Eigenvalues --- 0.00639 0.00680 0.00760 0.00992 0.01091 Eigenvalues --- 0.01157 0.01238 0.01469 0.01576 0.01786 Eigenvalues --- 0.01942 0.01968 0.02220 0.02348 0.02402 Eigenvalues --- 0.02543 0.02783 0.03081 0.03261 0.03470 Eigenvalues --- 0.03547 0.03821 0.03914 0.04795 0.05850 Eigenvalues --- 0.06285 0.06574 0.06779 0.08395 0.09445 Eigenvalues --- 0.11585 0.12612 0.13729 0.14177 0.16619 Eigenvalues --- 0.18251 0.20319 0.21119 0.22575 0.24530 Eigenvalues --- 0.25757 0.26086 0.26664 0.27286 0.28017 Eigenvalues --- 0.28269 0.29517 0.29770 0.30132 0.37200 Eigenvalues --- 0.39879 0.40211 0.40474 0.40571 0.40657 Eigenvalues --- 0.41919 0.66444 0.71531 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.32637 -0.30916 -0.23786 -0.21695 -0.21266 R7 R15 R9 R22 R18 1 -0.20380 -0.19859 -0.16341 -0.13377 -0.12522 RFO step: Lambda0=2.070644151D-05 Lambda=-2.26917168D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.02315089 RMS(Int)= 0.00050159 Iteration 2 RMS(Cart)= 0.00027839 RMS(Int)= 0.00033528 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00033528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86901 0.00090 0.00000 -0.00144 -0.00168 2.86734 R2 2.94461 -0.00024 0.00000 0.00158 0.00166 2.94627 R3 2.04979 0.00021 0.00000 0.00050 0.00050 2.05030 R4 2.04359 -0.00010 0.00000 0.00030 0.00030 2.04389 R5 2.59769 -0.00041 0.00000 -0.00512 -0.00444 2.59325 R6 2.03075 -0.00058 0.00000 -0.00071 -0.00054 2.03021 R7 5.49444 0.00062 0.00000 0.06130 0.06059 5.55504 R8 4.08159 0.00114 0.00000 0.09867 0.09857 4.18016 R9 4.56109 0.00100 0.00000 0.06498 0.06522 4.62631 R10 2.87118 -0.00046 0.00000 -0.00014 -0.00061 2.87057 R11 2.57504 0.00512 0.00000 0.00450 0.00513 2.58017 R12 2.03305 -0.00076 0.00000 -0.00086 -0.00082 2.03222 R13 4.32072 -0.00068 0.00000 -0.09659 -0.09648 4.22424 R14 5.63325 -0.00084 0.00000 -0.05451 -0.05528 5.57797 R15 4.70527 -0.00060 0.00000 -0.05370 -0.05344 4.65184 R16 2.05089 0.00016 0.00000 -0.00057 -0.00057 2.05031 R17 2.04239 0.00049 0.00000 -0.00011 -0.00049 2.04190 R18 5.29165 0.00042 0.00000 -0.06652 -0.06665 5.22500 R19 5.21541 0.00055 0.00000 -0.07817 -0.07811 5.13730 R20 2.02617 -0.00008 0.00000 -0.00009 -0.00009 2.02608 R21 2.64044 -0.00202 0.00000 -0.00230 -0.00164 2.63880 R22 5.20402 0.00063 0.00000 0.02951 0.02933 5.23335 R23 2.02624 0.00007 0.00000 -0.00007 -0.00007 2.02617 R24 5.07551 -0.00110 0.00000 -0.12088 -0.12071 4.95481 R25 4.78900 0.00091 0.00000 0.11285 0.11298 4.90198 R26 2.78503 0.00295 0.00000 0.00728 0.00727 2.79230 R27 2.64246 0.00153 0.00000 -0.00486 -0.00488 2.63758 R28 2.24004 0.01170 0.00000 0.00076 0.00076 2.24080 R29 2.59237 -0.00052 0.00000 -0.00030 0.00039 2.59276 R30 2.01240 0.00007 0.00000 -0.00036 -0.00018 2.01222 R31 2.80200 0.00013 0.00000 -0.00367 -0.00365 2.79835 R32 2.01225 0.00010 0.00000 -0.00036 -0.00005 2.01219 R33 2.61884 0.00076 0.00000 0.00478 0.00476 2.62360 R34 2.27949 -0.02531 0.00000 -0.00472 -0.00472 2.27477 A1 1.95582 0.00032 0.00000 0.00370 0.00386 1.95968 A2 1.86125 0.00050 0.00000 -0.00270 -0.00258 1.85867 A3 1.93981 -0.00061 0.00000 -0.00084 -0.00107 1.93874 A4 1.90442 -0.00028 0.00000 -0.00326 -0.00328 1.90115 A5 1.93385 0.00003 0.00000 0.00366 0.00358 1.93743 A6 1.86463 0.00005 0.00000 -0.00114 -0.00112 1.86352 A7 2.09065 0.00021 0.00000 0.00302 0.00281 2.09346 A8 2.03462 0.00033 0.00000 -0.00214 -0.00226 2.03236 A9 1.47077 -0.00017 0.00000 -0.02141 -0.02120 1.44957 A10 1.64489 0.00001 0.00000 -0.00492 -0.00493 1.63995 A11 1.41960 0.00025 0.00000 0.01605 0.01600 1.43560 A12 2.07567 -0.00055 0.00000 0.00685 0.00705 2.08272 A13 1.46170 0.00032 0.00000 -0.00852 -0.00854 1.45316 A14 2.20162 -0.00015 0.00000 -0.03419 -0.03453 2.16708 A15 2.16145 -0.00003 0.00000 0.01301 0.01268 2.17414 A16 1.44926 0.00008 0.00000 -0.00014 0.00017 1.44943 A17 0.82293 -0.00021 0.00000 -0.00879 -0.00836 0.81456 A18 2.10183 -0.00009 0.00000 -0.00219 -0.00249 2.09934 A19 2.02766 -0.00018 0.00000 0.00578 0.00567 2.03333 A20 1.40374 0.00066 0.00000 0.02099 0.02126 1.42499 A21 1.43872 0.00034 0.00000 -0.01144 -0.01147 1.42725 A22 2.09221 0.00016 0.00000 -0.00915 -0.00883 2.08338 A23 1.68511 -0.00020 0.00000 0.02676 0.02677 1.71188 A24 1.44583 -0.00032 0.00000 0.00886 0.00877 1.45460 A25 2.12267 -0.00010 0.00000 0.03455 0.03429 2.15696 A26 2.19709 -0.00007 0.00000 -0.01602 -0.01641 2.18068 A27 1.45625 0.00000 0.00000 -0.00700 -0.00667 1.44959 A28 0.80419 0.00005 0.00000 0.00748 0.00784 0.81202 A29 1.97082 -0.00039 0.00000 -0.00467 -0.00437 1.96645 A30 1.91627 -0.00105 0.00000 -0.00206 -0.00180 1.91446 A31 1.94068 0.00013 0.00000 -0.00187 -0.00193 1.93875 A32 1.52584 0.00008 0.00000 0.02049 0.02048 1.54633 A33 1.85140 0.00142 0.00000 0.00651 0.00674 1.85814 A34 1.92108 0.00003 0.00000 0.00183 0.00144 1.92252 A35 1.85810 -0.00008 0.00000 0.00094 0.00055 1.85865 A36 2.77593 0.00112 0.00000 -0.01456 -0.01475 2.76119 A37 2.09164 0.00045 0.00000 0.00147 0.00146 2.09310 A38 2.07387 0.00047 0.00000 0.00033 0.00019 2.07406 A39 2.08725 -0.00086 0.00000 -0.00014 -0.00003 2.08722 A40 2.01064 0.00028 0.00000 0.00304 0.00297 2.01361 A41 1.59607 0.00020 0.00000 -0.02205 -0.02228 1.57380 A42 2.07712 -0.00069 0.00000 -0.00011 -0.00011 2.07701 A43 2.09379 0.00073 0.00000 -0.00110 -0.00113 2.09266 A44 2.08672 -0.00004 0.00000 -0.00140 -0.00146 2.08527 A45 1.84880 0.00037 0.00000 0.00139 0.00133 1.85013 A46 2.29958 0.00047 0.00000 -0.00409 -0.00406 2.29551 A47 2.13470 -0.00084 0.00000 0.00269 0.00272 2.13741 A48 1.07900 -0.00011 0.00000 -0.00269 -0.00279 1.07621 A49 0.92616 0.00012 0.00000 0.00086 0.00069 0.92685 A50 1.23835 0.00016 0.00000 0.00327 0.00303 1.24138 A51 1.48472 -0.00017 0.00000 0.00860 0.00870 1.49342 A52 1.89932 -0.00018 0.00000 0.02057 0.02094 1.92026 A53 2.16867 -0.00002 0.00000 -0.01558 -0.01599 2.15267 A54 0.85927 -0.00004 0.00000 0.01669 0.01672 0.87599 A55 1.66449 0.00024 0.00000 -0.01227 -0.01181 1.65268 A56 0.83040 -0.00022 0.00000 0.01681 0.01697 0.84737 A57 2.23258 0.00007 0.00000 -0.00144 -0.00140 2.23118 A58 1.56629 0.00032 0.00000 0.02955 0.02955 1.59583 A59 1.32287 -0.00012 0.00000 -0.00643 -0.00640 1.31648 A60 0.94907 -0.00008 0.00000 0.02356 0.02371 0.97278 A61 2.46925 0.00018 0.00000 -0.00678 -0.00692 2.46233 A62 1.70464 0.00032 0.00000 0.03053 0.03055 1.73519 A63 0.95338 -0.00018 0.00000 -0.01388 -0.01381 0.93957 A64 1.52029 0.00026 0.00000 -0.03077 -0.03065 1.48965 A65 2.26379 0.00000 0.00000 0.02866 0.02778 2.29157 A66 1.28677 0.00011 0.00000 0.02423 0.02457 1.31134 A67 1.89230 -0.00042 0.00000 -0.00329 -0.00362 1.88867 A68 2.10291 0.00028 0.00000 -0.00006 -0.00014 2.10277 A69 2.22252 0.00005 0.00000 -0.00647 -0.00639 2.21614 A70 1.07304 0.00001 0.00000 0.00258 0.00252 1.07557 A71 1.63212 0.00018 0.00000 0.00617 0.00671 1.63883 A72 0.85176 0.00039 0.00000 0.00380 0.00399 0.85576 A73 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D148 3.03578 -0.00028 0.00000 -0.01869 -0.01844 3.01733 D149 0.95946 0.00005 0.00000 -0.01405 -0.01445 0.94501 D150 0.61212 -0.00023 0.00000 -0.05422 -0.05291 0.55922 D151 2.30518 0.00015 0.00000 -0.02360 -0.02332 2.28186 D152 -1.27318 -0.00001 0.00000 -0.00110 -0.00075 -1.27393 D153 1.32623 0.00012 0.00000 -0.00796 -0.00818 1.31805 D154 0.97889 -0.00016 0.00000 -0.04813 -0.04664 0.93225 D155 2.67194 0.00023 0.00000 -0.01750 -0.01705 2.65489 D156 -0.90642 0.00006 0.00000 0.00500 0.00552 -0.90090 D157 0.46576 -0.00007 0.00000 -0.05562 -0.05753 0.40824 D158 0.11843 -0.00036 0.00000 -0.09579 -0.09598 0.02244 D159 1.81148 0.00003 0.00000 -0.06516 -0.06640 1.74508 D160 -1.76688 -0.00014 0.00000 -0.04266 -0.04383 -1.81071 D161 -1.31395 -0.00005 0.00000 -0.02436 -0.02497 -1.33892 D162 -1.66129 -0.00034 0.00000 -0.06453 -0.06343 -1.72472 D163 0.03176 0.00005 0.00000 -0.03390 -0.03384 -0.00208 D164 2.73659 -0.00012 0.00000 -0.01140 -0.01127 2.72532 D165 2.21286 0.00015 0.00000 0.00312 0.00228 2.21514 D166 1.86552 -0.00014 0.00000 -0.03705 -0.03618 1.82934 D167 -2.72461 0.00025 0.00000 -0.00643 -0.00659 -2.73120 D168 -0.01979 0.00008 0.00000 0.01608 0.01598 -0.00381 D169 1.83460 -0.00018 0.00000 0.00884 0.00859 1.84320 D170 -1.28706 -0.00002 0.00000 -0.00130 -0.00158 -1.28863 D171 0.77663 -0.00024 0.00000 -0.00088 -0.00067 0.77597 D172 -2.34503 -0.00008 0.00000 -0.01103 -0.01084 -2.35586 D173 1.39807 0.00013 0.00000 0.02079 0.02095 1.41903 D174 -1.72359 0.00028 0.00000 0.01065 0.01078 -1.71280 D175 2.22568 -0.00039 0.00000 0.00535 0.00493 2.23062 D176 -0.89598 -0.00023 0.00000 -0.00479 -0.00523 -0.90121 D177 -0.10318 -0.00025 0.00000 0.02181 0.02195 -0.08123 D178 3.05834 -0.00009 0.00000 0.01167 0.01178 3.07012 D179 -2.83405 -0.00013 0.00000 -0.00283 -0.00267 -2.83672 D180 0.32748 0.00003 0.00000 -0.01297 -0.01284 0.31463 D181 0.13858 0.00018 0.00000 -0.00015 -0.00030 0.13828 D182 -3.02101 0.00006 0.00000 0.00911 0.00894 -3.01208 Item Value Threshold Converged? Maximum Force 0.025309 0.000450 NO RMS Force 0.001686 0.000300 NO Maximum Displacement 0.129809 0.001800 NO RMS Displacement 0.023162 0.001200 NO Predicted change in Energy=-1.119348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.768322 -0.271218 -0.390903 2 6 0 -0.339670 0.145498 -0.094939 3 6 0 -1.987743 2.280733 -0.447841 4 6 0 -2.717110 0.953501 -0.565991 5 1 0 -1.739896 -0.830104 -1.320417 6 1 0 -2.141881 -0.945767 0.367553 7 1 0 -3.160901 0.933568 -1.555856 8 1 0 -3.535831 0.914688 0.138087 9 6 0 0.168019 1.293349 -0.649795 10 1 0 1.229178 1.431403 -0.716125 11 6 0 -0.682231 2.385675 -0.833662 12 1 0 -0.264196 3.349371 -1.048510 13 1 0 -2.600599 3.163809 -0.414935 14 1 0 0.333535 -0.635204 0.207565 15 6 0 -0.830438 3.250104 1.884863 16 6 0 -1.647465 2.026676 1.746822 17 6 0 -0.824956 0.940907 1.911295 18 6 0 0.548159 1.437688 2.157477 19 8 0 0.489851 2.817961 2.019764 20 1 0 -2.700955 2.060824 1.897936 21 1 0 -1.116748 -0.035653 2.219520 22 8 0 -1.126800 4.398232 1.877724 23 8 0 1.566004 0.850049 2.417668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517330 0.000000 3 C 2.562000 2.720278 0.000000 4 C 1.559099 2.554795 1.519040 0.000000 5 H 1.084969 2.101006 3.240390 2.169182 0.000000 6 H 1.081581 2.157017 3.331505 2.193082 1.739027 7 H 2.178969 3.273328 2.102106 1.084979 2.277110 8 H 2.193238 3.295663 2.146152 1.080526 2.897743 9 C 2.502860 1.372288 2.379710 2.906284 2.932393 10 H 3.462613 2.121487 3.337951 3.977954 3.780871 11 C 2.904257 2.383579 1.365369 2.502699 3.420062 12 H 3.975362 3.343620 2.115042 3.462630 4.440680 13 H 3.534498 3.784759 1.075407 2.218526 4.184741 14 H 2.215502 1.074342 3.784254 3.525451 2.582989 15 C 4.296329 3.714707 2.778587 3.852350 5.267735 16 C 3.140826 2.939598 2.235370 2.764950 4.192575 17 C 2.767544 2.212047 2.951733 3.117266 3.797046 18 C 3.844565 2.744335 3.732184 4.279450 4.740656 19 O 4.522575 3.507440 3.537818 4.521829 5.425584 20 H 3.398089 3.635340 2.461647 2.701363 4.431580 21 H 2.700805 2.448140 3.638556 3.361347 3.681117 22 O 5.230869 4.753601 3.260871 4.512982 6.159505 23 O 4.501448 3.231282 4.784048 5.220918 5.265469 6 7 8 9 10 6 H 0.000000 7 H 2.875727 0.000000 8 H 2.336031 1.735042 0.000000 9 C 3.374059 3.468731 3.805607 0.000000 10 H 4.264896 4.497309 4.868468 1.072156 0.000000 11 C 3.830405 2.962091 3.354271 1.396390 2.139611 12 H 4.896850 3.805838 4.247268 2.138459 2.453416 13 H 4.208482 2.567024 2.497807 3.349481 4.214160 14 H 2.499946 4.216845 4.168811 2.117022 2.434388 15 C 4.650532 4.757724 3.978008 3.354146 3.783495 16 C 3.313946 3.793817 2.718542 3.094757 3.833475 17 C 2.770734 4.180649 3.239413 2.769367 3.370963 18 C 4.015096 5.272580 4.585895 2.836567 2.953204 19 O 4.880723 5.446465 4.834177 3.091045 3.155033 20 H 3.419682 3.662094 2.260025 3.912923 4.761873 21 H 2.304123 4.401297 3.329786 3.413186 4.034059 22 O 5.645293 5.284973 4.578739 4.207756 4.591380 23 O 4.601775 6.175719 5.588326 3.400030 3.205008 11 12 13 14 15 11 C 0.000000 12 H 1.072205 0.000000 13 H 2.112099 2.427886 0.000000 14 H 3.352856 4.220408 4.840367 0.000000 15 C 2.856498 2.989174 2.903444 4.389053 0.000000 16 C 2.778390 3.387748 2.621970 3.657769 1.477622 17 C 3.105240 3.856890 3.674990 2.594017 2.309355 18 C 3.370378 3.820053 4.417179 2.853962 2.293404 19 O 3.114913 3.203949 3.949462 3.902928 1.395747 20 H 3.412097 4.034810 2.564375 4.397051 2.216617 21 H 3.920912 4.781762 4.402127 2.551616 3.315142 22 O 3.405825 3.225995 2.992018 5.500681 1.185782 23 O 4.240737 4.648724 5.544160 2.934197 3.433233 16 17 18 19 20 16 C 0.000000 17 C 1.372030 0.000000 18 C 2.310045 1.480825 0.000000 19 O 2.295376 2.294301 1.388351 0.000000 20 H 1.064821 2.184895 3.318494 3.281668 0.000000 21 H 2.181353 1.064807 2.224072 3.280880 2.647328 22 O 2.431565 3.470639 3.413000 2.265170 2.818129 23 O 3.487244 2.445682 1.203756 2.277962 4.465763 21 22 23 21 H 0.000000 22 O 4.447051 0.000000 23 O 2.832118 4.486908 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 -2.366434 0.796396 -0.515401 2 6 0 -1.230827 1.358880 0.319044 3 6 0 -1.264976 -1.361183 0.318555 4 6 0 -2.368375 -0.762555 -0.536803 5 1 0 -3.286624 1.143217 -0.057006 6 1 0 -2.347311 1.197918 -1.519508 7 1 0 -3.305152 -1.132536 -0.133389 8 1 0 -2.300441 -1.137470 -1.547921 9 6 0 -0.805343 0.687899 1.437938 10 1 0 -0.249266 1.206756 2.193639 11 6 0 -0.828784 -0.708293 1.435560 12 1 0 -0.297431 -1.246186 2.195796 13 1 0 -1.117378 -2.423289 0.237034 14 1 0 -1.059493 2.416728 0.242808 15 6 0 1.451622 -1.152292 -0.226426 16 6 0 0.340816 -0.690749 -1.084595 17 6 0 0.339703 0.681281 -1.083613 18 6 0 1.451231 1.141102 -0.219951 19 8 0 2.001497 -0.002609 0.342764 20 1 0 -0.066647 -1.331004 -1.831515 21 1 0 -0.067942 1.316321 -1.834854 22 8 0 1.860570 -2.239234 0.013153 23 8 0 1.861168 2.247672 0.017715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2344225 0.8998922 0.6749758 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 825.4056421505 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) = -605.609873761 A.U. after 13 cycles Convg = 0.7384D-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 -0.000293619 0.000774151 -0.002626745 2 6 -0.000203206 -0.000339593 0.000463344 3 6 -0.005129280 -0.001586445 0.003019496 4 6 -0.001484066 0.002270108 -0.000289842 5 1 -0.000720658 -0.000052696 -0.000223302 6 1 0.000543251 0.000191676 0.000271212 7 1 0.000774913 -0.001944486 -0.000484567 8 1 -0.000872958 -0.000664882 0.000270655 9 6 -0.000413646 -0.000741719 0.000425693 10 1 -0.000072989 0.000042527 -0.000532153 11 6 0.005747763 0.000873766 -0.000809122 12 1 0.000353420 -0.000039842 -0.000095824 13 1 0.000601055 -0.000884067 -0.000152283 14 1 0.000307041 0.000628902 -0.000077209 15 6 0.002303207 -0.009326094 -0.000819667 16 6 0.000019140 -0.001338559 0.000175293 17 6 -0.000754602 0.001191364 -0.000836713 18 6 0.015823938 -0.011275860 0.005904206 19 8 0.002651094 0.000883774 -0.000123483 20 1 0.000039172 -0.000049506 0.000272934 21 1 0.000643080 -0.000237735 0.000366425 22 8 -0.002498798 0.010766686 0.000515066 23 8 -0.017363254 0.010858532 -0.004613415 ------------------------------------------------------------------- Cartesian Forces: Max 0.017363254 RMS 0.004133873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020979648 RMS 0.001413852 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 16 22 23 29 34 35 36 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 --- -0.02525 -0.00251 0.00093 0.00487 0.00552 Eigenvalues --- 0.00645 0.00668 0.00763 0.00992 0.01097 Eigenvalues --- 0.01159 0.01244 0.01479 0.01595 0.01777 Eigenvalues --- 0.01946 0.01956 0.02199 0.02362 0.02412 Eigenvalues --- 0.02565 0.02789 0.03110 0.03252 0.03481 Eigenvalues --- 0.03560 0.03824 0.03928 0.04848 0.05879 Eigenvalues --- 0.06331 0.06580 0.06824 0.08430 0.09487 Eigenvalues --- 0.11616 0.12607 0.13772 0.14232 0.16660 Eigenvalues --- 0.18319 0.20371 0.21122 0.22596 0.24590 Eigenvalues --- 0.25925 0.26163 0.26821 0.27337 0.28063 Eigenvalues --- 0.28459 0.29547 0.29823 0.30182 0.37291 Eigenvalues --- 0.39881 0.40213 0.40475 0.40572 0.40659 Eigenvalues --- 0.42074 0.66801 0.73639 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R25 R14 1 -0.33095 -0.30527 -0.23504 -0.21953 -0.21516 R7 R15 R9 R18 R22 1 -0.20777 -0.19435 -0.17320 -0.13922 -0.13484 RFO step: Lambda0=3.757641146D-05 Lambda=-2.67253096D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.02281439 RMS(Int)= 0.00157552 Iteration 2 RMS(Cart)= 0.00098454 RMS(Int)= 0.00078695 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00078692 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00078692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86734 0.00067 0.00000 -0.00093 -0.00007 2.86727 R2 2.94627 -0.00042 0.00000 -0.00811 -0.00744 2.93883 R3 2.05030 0.00020 0.00000 0.00028 0.00028 2.05058 R4 2.04389 -0.00012 0.00000 0.00051 0.00051 2.04440 R5 2.59325 -0.00020 0.00000 -0.00301 -0.00318 2.59007 R6 2.03021 -0.00033 0.00000 -0.00190 -0.00185 2.02836 R7 5.55504 0.00009 0.00000 -0.01271 -0.01423 5.54080 R8 4.18016 0.00032 0.00000 -0.04131 -0.04148 4.13868 R9 4.62631 0.00028 0.00000 -0.07230 -0.07208 4.55423 R10 2.87057 -0.00019 0.00000 0.00037 0.00190 2.87247 R11 2.58017 0.00415 0.00000 0.00658 0.00680 2.58697 R12 2.03222 -0.00074 0.00000 -0.00069 -0.00085 2.03137 R13 4.22424 -0.00008 0.00000 0.08806 0.08751 4.31175 R14 5.57797 -0.00036 0.00000 0.03530 0.03496 5.61293 R15 4.65184 -0.00016 0.00000 0.05591 0.05560 4.70744 R16 2.05031 0.00016 0.00000 0.00043 0.00043 2.05074 R17 2.04190 0.00050 0.00000 0.00229 0.00369 2.04558 R18 5.22500 0.00050 0.00000 -0.02354 -0.02415 5.20085 R19 5.13730 0.00065 0.00000 -0.17129 -0.17081 4.96649 R20 2.02608 -0.00003 0.00000 0.00024 0.00024 2.02632 R21 2.63880 -0.00115 0.00000 0.00653 0.00657 2.64536 R22 5.23335 0.00038 0.00000 -0.03340 -0.03357 5.19978 R23 2.02617 0.00012 0.00000 0.00039 0.00039 2.02656 R24 4.95481 -0.00032 0.00000 0.09107 0.09163 5.04644 R25 4.90198 0.00016 0.00000 -0.06027 -0.06032 4.84167 R26 2.79230 0.00197 0.00000 -0.00075 -0.00085 2.79145 R27 2.63758 0.00130 0.00000 -0.00048 -0.00056 2.63702 R28 2.24080 0.01105 0.00000 0.03126 0.03126 2.27207 R29 2.59276 -0.00050 0.00000 -0.01454 -0.01492 2.57784 R30 2.01222 0.00018 0.00000 -0.00423 -0.00321 2.00901 R31 2.79835 -0.00001 0.00000 0.00826 0.00836 2.80671 R32 2.01219 0.00008 0.00000 0.00323 0.00337 2.01556 R33 2.62360 0.00072 0.00000 0.01775 0.01782 2.64143 R34 2.27477 -0.02098 0.00000 -0.05120 -0.05120 2.22357 A1 1.95968 0.00032 0.00000 0.00469 0.00385 1.96353 A2 1.85867 0.00042 0.00000 0.00759 0.00718 1.86584 A3 1.93874 -0.00055 0.00000 -0.01146 -0.01064 1.92810 A4 1.90115 -0.00028 0.00000 0.00566 0.00610 1.90725 A5 1.93743 0.00001 0.00000 -0.01049 -0.01058 1.92686 A6 1.86352 0.00008 0.00000 0.00529 0.00522 1.86874 A7 2.09346 0.00015 0.00000 -0.00907 -0.00954 2.08392 A8 2.03236 0.00032 0.00000 0.01141 0.01182 2.04418 A9 1.44957 -0.00011 0.00000 0.01288 0.01282 1.46239 A10 1.63995 -0.00001 0.00000 0.02579 0.02560 1.66556 A11 1.43560 0.00011 0.00000 0.03705 0.03726 1.47286 A12 2.08272 -0.00051 0.00000 -0.00838 -0.00843 2.07429 A13 1.45316 0.00036 0.00000 0.01466 0.01472 1.46788 A14 2.16708 0.00008 0.00000 0.00891 0.00856 2.17564 A15 2.17414 -0.00009 0.00000 -0.01673 -0.01672 2.15742 A16 1.44943 0.00004 0.00000 -0.02669 -0.02675 1.42268 A17 0.81456 -0.00012 0.00000 0.00580 0.00587 0.82043 A18 2.09934 -0.00005 0.00000 0.01793 0.01720 2.11654 A19 2.03333 -0.00010 0.00000 -0.00850 -0.00851 2.02482 A20 1.42499 0.00034 0.00000 -0.02403 -0.02395 1.40104 A21 1.42725 0.00023 0.00000 -0.04810 -0.04791 1.37934 A22 2.08338 0.00009 0.00000 0.00609 0.00586 2.08924 A23 1.71188 -0.00022 0.00000 -0.00487 -0.00527 1.70661 A24 1.45460 -0.00022 0.00000 -0.01129 -0.01131 1.44330 A25 2.15696 -0.00015 0.00000 -0.01063 -0.01086 2.14610 A26 2.18068 0.00002 0.00000 0.00297 0.00333 2.18401 A27 1.44959 0.00005 0.00000 0.01542 0.01576 1.46535 A28 0.81202 0.00001 0.00000 -0.00860 -0.00852 0.80350 A29 1.96645 -0.00023 0.00000 -0.00259 -0.00453 1.96192 A30 1.91446 -0.00081 0.00000 0.00276 0.00085 1.91532 A31 1.93875 0.00003 0.00000 -0.01075 -0.01025 1.92850 A32 1.54633 -0.00008 0.00000 0.01816 0.01788 1.56421 A33 1.85814 0.00108 0.00000 0.02089 0.02064 1.87878 A34 1.92252 0.00001 0.00000 -0.00504 -0.00417 1.91835 A35 1.85865 -0.00004 0.00000 -0.00392 -0.00127 1.85738 A36 2.76119 0.00101 0.00000 0.02549 0.01799 2.77918 A37 2.09310 0.00031 0.00000 0.00398 0.00393 2.09703 A38 2.07406 0.00039 0.00000 -0.00050 -0.00055 2.07351 A39 2.08722 -0.00067 0.00000 -0.00202 -0.00193 2.08530 A40 2.01361 0.00021 0.00000 -0.00547 -0.00529 2.00831 A41 1.57380 0.00030 0.00000 0.01415 0.01405 1.58785 A42 2.07701 -0.00072 0.00000 -0.00245 -0.00238 2.07463 A43 2.09266 0.00070 0.00000 0.00564 0.00554 2.09820 A44 2.08527 0.00003 0.00000 0.00063 0.00058 2.08584 A45 1.85013 0.00011 0.00000 0.00359 0.00340 1.85354 A46 2.29551 0.00033 0.00000 -0.00334 -0.00326 2.29225 A47 2.13741 -0.00044 0.00000 -0.00016 -0.00007 2.13734 A48 1.07621 -0.00001 0.00000 -0.00419 -0.00401 1.07220 A49 0.92685 0.00010 0.00000 0.00325 0.00345 0.93030 A50 1.24138 0.00013 0.00000 0.00329 0.00283 1.24421 A51 1.49342 -0.00015 0.00000 -0.01286 -0.01265 1.48077 A52 1.92026 -0.00011 0.00000 0.01488 0.01501 1.93527 A53 2.15267 0.00006 0.00000 -0.02393 -0.02385 2.12882 A54 0.87599 -0.00004 0.00000 0.01889 0.01814 0.89413 A55 1.65268 0.00015 0.00000 -0.00394 -0.00363 1.64904 A56 0.84737 -0.00022 0.00000 -0.00699 -0.00695 0.84043 A57 2.23118 0.00003 0.00000 0.00228 0.00211 2.23329 A58 1.59583 0.00014 0.00000 -0.00248 -0.00212 1.59371 A59 1.31648 -0.00005 0.00000 -0.02788 -0.02792 1.28856 A60 0.97278 -0.00011 0.00000 0.01247 0.01226 0.98504 A61 2.46233 0.00010 0.00000 0.00572 0.00515 2.46748 A62 1.73519 0.00014 0.00000 -0.00253 -0.00248 1.73271 A63 0.93957 -0.00009 0.00000 -0.03112 -0.03041 0.90916 A64 1.48965 0.00021 0.00000 -0.00625 -0.00596 1.48368 A65 2.29157 -0.00011 0.00000 -0.02692 -0.02668 2.26489 A66 1.31134 0.00000 0.00000 -0.00115 -0.00139 1.30996 A67 1.88867 -0.00020 0.00000 0.00446 0.00470 1.89337 A68 2.10277 0.00007 0.00000 0.00054 0.00027 2.10304 A69 2.21614 0.00010 0.00000 0.00911 0.00838 2.22451 A70 1.07557 0.00004 0.00000 -0.00270 -0.00272 1.07284 A71 1.63883 0.00010 0.00000 0.01894 0.01883 1.65766 A72 0.85576 0.00034 0.00000 0.00059 0.00061 0.85637 A73 1.49752 -0.00005 0.00000 0.00316 0.00319 1.50071 A74 1.92397 0.00034 0.00000 0.00384 0.00387 1.92784 A75 2.14087 -0.00008 0.00000 0.01438 0.01391 2.15478 A76 0.80903 -0.00027 0.00000 0.00453 0.00453 0.81356 A77 1.57417 0.00033 0.00000 0.02581 0.02562 1.59979 A78 1.34752 0.00004 0.00000 0.01030 0.01026 1.35778 A79 2.07450 -0.00014 0.00000 -0.01890 -0.01913 2.05537 A80 2.30477 -0.00001 0.00000 0.02491 0.02456 2.32933 A81 1.46953 0.00004 0.00000 0.01588 0.01570 1.48523 A82 1.32355 0.00003 0.00000 -0.03191 -0.03178 1.29177 A83 1.88633 0.00020 0.00000 0.00335 0.00310 1.88943 A84 2.20955 -0.00005 0.00000 0.01503 0.01493 2.22449 A85 2.11023 -0.00022 0.00000 -0.02587 -0.02567 2.08456 A86 1.85260 0.00089 0.00000 -0.00513 -0.00507 1.84753 A87 2.28659 0.00037 0.00000 0.00857 0.00847 2.29506 A88 2.14395 -0.00126 0.00000 -0.00360 -0.00370 2.14025 A89 1.93599 -0.00103 0.00000 -0.00383 -0.00395 1.93203 D1 -0.58921 -0.00041 0.00000 -0.06495 -0.06488 -0.65409 D2 2.96028 -0.00018 0.00000 -0.04744 -0.04736 2.91292 D3 0.77345 -0.00009 0.00000 -0.03750 -0.03768 0.73577 D4 1.19324 -0.00026 0.00000 -0.04859 -0.04889 1.14435 D5 1.59505 -0.00020 0.00000 -0.03405 -0.03425 1.56080 D6 1.49013 -0.00030 0.00000 -0.05056 -0.05054 1.43959 D7 -1.24356 -0.00007 0.00000 -0.03305 -0.03302 -1.27658 D8 2.85280 0.00002 0.00000 -0.02311 -0.02334 2.82946 D9 -3.01060 -0.00015 0.00000 -0.03420 -0.03455 -3.04516 D10 -2.60879 -0.00009 0.00000 -0.01966 -0.01992 -2.62871 D11 -2.77036 -0.00024 0.00000 -0.04583 -0.04578 -2.81614 D12 0.77914 -0.00001 0.00000 -0.02833 -0.02826 0.75088 D13 -1.40769 0.00008 0.00000 -0.01839 -0.01858 -1.42627 D14 -0.98791 -0.00009 0.00000 -0.02948 -0.02979 -1.01770 D15 -0.58609 -0.00004 0.00000 -0.01494 -0.01515 -0.60125 D16 0.03418 0.00004 0.00000 0.09294 0.09283 0.12701 D17 2.10072 0.00071 0.00000 0.11935 0.11648 2.21719 D18 -2.13241 0.00017 0.00000 0.10975 0.10930 -2.02311 D19 -0.82937 0.00020 0.00000 0.03829 0.03867 -0.79071 D20 -2.02010 -0.00050 0.00000 0.07708 0.07756 -1.94253 D21 0.04644 0.00018 0.00000 0.10349 0.10121 0.14765 D22 2.09650 -0.00036 0.00000 0.09389 0.09403 2.19053 D23 -2.88365 -0.00034 0.00000 0.02243 0.02340 -2.86025 D24 2.21604 -0.00043 0.00000 0.07331 0.07370 2.28974 D25 -2.00061 0.00024 0.00000 0.09972 0.09735 -1.90326 D26 0.04945 -0.00030 0.00000 0.09012 0.09017 0.13963 D27 1.35249 -0.00028 0.00000 0.01866 0.01954 1.37203 D28 -2.79441 0.00015 0.00000 0.01727 0.01702 -2.77740 D29 0.60366 0.00007 0.00000 0.01118 0.01088 0.61454 D30 -0.07243 0.00011 0.00000 0.00383 0.00389 -0.06854 D31 -2.95754 0.00004 0.00000 -0.00225 -0.00225 -2.95979 D32 2.12813 0.00009 0.00000 -0.00913 -0.00906 2.11907 D33 -0.75698 0.00002 0.00000 -0.01522 -0.01519 -0.77218 D34 1.71354 -0.00019 0.00000 -0.03416 -0.03441 1.67914 D35 -1.17157 -0.00027 0.00000 -0.04024 -0.04054 -1.21211 D36 -1.14483 0.00041 0.00000 0.01300 0.01333 -1.13150 D37 -0.47327 0.00027 0.00000 0.02100 0.02102 -0.45225 D38 -0.19813 0.00031 0.00000 0.03323 0.03292 -0.16522 D39 -1.16209 0.00036 0.00000 0.01480 0.01501 -1.14707 D40 -2.61784 0.00017 0.00000 0.02811 0.02826 -2.58958 D41 0.04150 0.00022 0.00000 0.01197 0.01225 0.05375 D42 0.97373 0.00051 0.00000 -0.00223 -0.00195 0.97178 D43 1.64529 0.00038 0.00000 0.00578 0.00574 1.65103 D44 1.92042 0.00041 0.00000 0.01800 0.01763 1.93806 D45 0.95647 0.00046 0.00000 -0.00043 -0.00027 0.95620 D46 -0.49928 0.00027 0.00000 0.01288 0.01298 -0.48631 D47 2.16006 0.00032 0.00000 -0.00325 -0.00303 2.15703 D48 3.08856 0.00011 0.00000 -0.00657 -0.00641 3.08215 D49 -2.52307 -0.00002 0.00000 0.00144 0.00128 -2.52178 D50 -2.24793 0.00002 0.00000 0.01366 0.01318 -2.23475 D51 3.07130 0.00006 0.00000 -0.00477 -0.00473 3.06658 D52 1.61555 -0.00013 0.00000 0.00854 0.00852 1.62407 D53 -2.00830 -0.00007 0.00000 -0.00760 -0.00749 -2.01578 D54 -2.64382 0.00015 0.00000 -0.02561 -0.02546 -2.66928 D55 -1.97226 0.00001 0.00000 -0.01760 -0.01777 -1.99003 D56 -1.69713 0.00005 0.00000 -0.00537 -0.00587 -1.70300 D57 -2.66108 0.00009 0.00000 -0.02380 -0.02378 -2.68485 D58 2.16635 -0.00010 0.00000 -0.01049 -0.01053 2.15582 D59 -1.45749 -0.00004 0.00000 -0.02663 -0.02654 -1.48403 D60 -1.13654 0.00041 0.00000 0.01095 0.01124 -1.12529 D61 -3.07261 0.00009 0.00000 0.01666 0.01684 -3.05577 D62 0.53836 -0.00006 0.00000 -0.08298 -0.08330 0.45506 D63 -1.56088 0.00036 0.00000 -0.09856 -0.09534 -1.65622 D64 2.71388 -0.00018 0.00000 -0.10279 -0.10303 2.61085 D65 -2.99091 -0.00021 0.00000 -0.03902 -0.03948 -3.03040 D66 1.19302 0.00021 0.00000 -0.05460 -0.05152 1.14150 D67 -0.81540 -0.00034 0.00000 -0.05883 -0.05921 -0.87461 D68 -0.80914 -0.00003 0.00000 -0.04926 -0.04873 -0.85787 D69 -2.90839 0.00039 0.00000 -0.06484 -0.06077 -2.96916 D70 1.36637 -0.00016 0.00000 -0.06907 -0.06845 1.29792 D71 -1.63024 0.00000 0.00000 -0.04519 -0.04492 -1.67516 D72 2.55369 0.00042 0.00000 -0.06077 -0.05695 2.49674 D73 0.54527 -0.00013 0.00000 -0.06500 -0.06464 0.48063 D74 -0.59517 -0.00013 0.00000 0.03287 0.03353 -0.56164 D75 2.80080 -0.00015 0.00000 0.01592 0.01631 2.81711 D76 2.94512 0.00007 0.00000 -0.00925 -0.00886 2.93626 D77 0.05790 0.00005 0.00000 -0.02620 -0.02608 0.03182 D78 1.11770 0.00007 0.00000 -0.01561 -0.01558 1.10212 D79 -1.76952 0.00005 0.00000 -0.03256 -0.03280 -1.80231 D80 0.73579 0.00015 0.00000 -0.00748 -0.00742 0.72837 D81 -2.15143 0.00014 0.00000 -0.02443 -0.02464 -2.17607 D82 1.16568 0.00003 0.00000 -0.02806 -0.02771 1.13797 D83 -1.72154 0.00002 0.00000 -0.04501 -0.04492 -1.76646 D84 -0.97848 0.00021 0.00000 0.00308 0.00311 -0.97538 D85 -2.52030 0.00000 0.00000 0.00479 0.00533 -2.51497 D86 0.94568 0.00000 0.00000 0.02268 0.02275 0.96843 D87 1.15901 0.00006 0.00000 0.02020 0.02024 1.17924 D88 1.72693 0.00002 0.00000 0.02627 0.02629 1.75323 D89 1.17749 0.00002 0.00000 0.02205 0.02210 1.19959 D90 2.61278 0.00000 0.00000 0.03982 0.03971 2.65249 D91 -0.04793 -0.00001 0.00000 0.06342 0.06364 0.01571 D92 -0.97073 0.00014 0.00000 -0.00667 -0.00667 -0.97740 D93 -0.40280 0.00010 0.00000 -0.00061 -0.00062 -0.40341 D94 -0.95224 0.00010 0.00000 -0.00482 -0.00481 -0.95705 D95 0.48305 0.00008 0.00000 0.01295 0.01280 0.49585 D96 -2.17766 0.00007 0.00000 0.03655 0.03673 -2.14093 D97 -3.08931 0.00018 0.00000 -0.00674 -0.00652 -3.09584 D98 -2.52139 0.00014 0.00000 -0.00068 -0.00047 -2.52185 D99 -3.07083 0.00014 0.00000 -0.00489 -0.00466 -3.07549 D100 -1.63554 0.00012 0.00000 0.01288 0.01295 -1.62259 D101 1.98694 0.00011 0.00000 0.03648 0.03688 2.02381 D102 2.66975 0.00005 0.00000 -0.02283 -0.02281 2.64694 D103 -3.04550 0.00001 0.00000 -0.01677 -0.01675 -3.06226 D104 2.68824 0.00001 0.00000 -0.02098 -0.02095 2.66729 D105 -2.15966 -0.00001 0.00000 -0.00321 -0.00334 -2.16299 D106 1.46282 -0.00002 0.00000 0.02039 0.02059 1.48341 D107 0.45612 -0.00008 0.00000 -0.01838 -0.01842 0.43770 D108 2.59026 -0.00021 0.00000 -0.03851 -0.03845 2.55181 D109 1.98593 -0.00019 0.00000 0.00462 0.00498 1.99091 D110 -0.01317 -0.00007 0.00000 -0.00001 -0.00022 -0.01338 D111 -2.24653 -0.00014 0.00000 -0.01508 -0.01498 -2.26151 D112 -2.12412 0.00018 0.00000 -0.21633 -0.21806 -2.34218 D113 0.01002 0.00005 0.00000 -0.23645 -0.23809 -0.22807 D114 -0.59431 0.00007 0.00000 -0.19333 -0.19466 -0.78897 D115 -2.59341 0.00019 0.00000 -0.19795 -0.19985 -2.79326 D116 1.45641 0.00012 0.00000 -0.21303 -0.21461 1.24180 D117 0.00772 -0.00001 0.00000 0.00169 0.00148 0.00920 D118 2.89604 0.00011 0.00000 0.01932 0.01931 2.91535 D119 -2.87827 -0.00023 0.00000 -0.00527 -0.00549 -2.88376 D120 0.01004 -0.00011 0.00000 0.01235 0.01234 0.02238 D121 -0.79028 -0.00001 0.00000 -0.00320 -0.00323 -0.79351 D122 2.09803 0.00011 0.00000 0.01442 0.01461 2.11264 D123 2.54121 0.00020 0.00000 0.00410 0.00424 2.54545 D124 -1.40380 -0.00006 0.00000 0.00120 0.00139 -1.40241 D125 2.13423 0.00016 0.00000 0.00883 0.00899 2.14322 D126 0.24038 0.00004 0.00000 0.01228 0.01224 0.25262 D127 -1.82684 0.00028 0.00000 0.03741 0.03699 -1.78985 D128 0.39056 0.00074 0.00000 0.00009 0.00014 0.39070 D129 2.72873 0.00048 0.00000 -0.00281 -0.00271 2.72602 D130 -0.01643 0.00070 0.00000 0.00482 0.00490 -0.01154 D131 -1.91028 0.00057 0.00000 0.00827 0.00814 -1.90214 D132 2.30569 0.00081 0.00000 0.03340 0.03289 2.33858 D133 -0.76290 -0.00005 0.00000 -0.00856 -0.00874 -0.77164 D134 -1.83646 -0.00011 0.00000 -0.00108 -0.00136 -1.83782 D135 -1.77977 -0.00009 0.00000 -0.02280 -0.02331 -1.80307 D136 -2.23681 -0.00015 0.00000 -0.03326 -0.03299 -2.26980 D137 -2.22128 0.00002 0.00000 0.00939 0.00912 -2.21216 D138 0.08414 -0.00006 0.00000 -0.02087 -0.02074 0.06340 D139 2.84500 -0.00010 0.00000 0.01504 0.01480 2.85979 D140 2.36155 0.00014 0.00000 -0.00268 -0.00274 2.35881 D141 1.28799 0.00008 0.00000 0.00480 0.00464 1.29263 D142 1.34468 0.00009 0.00000 -0.01692 -0.01731 1.32737 D143 0.88764 0.00004 0.00000 -0.02737 -0.02699 0.86065 D144 0.90317 0.00020 0.00000 0.01527 0.01511 0.91829 D145 -3.07459 0.00013 0.00000 -0.01499 -0.01474 -3.08934 D146 -0.31374 0.00009 0.00000 0.02092 0.02079 -0.29295 D147 -0.13947 -0.00001 0.00000 0.01971 0.01953 -0.11994 D148 3.01733 -0.00018 0.00000 0.01454 0.01424 3.03157 D149 0.94501 0.00009 0.00000 -0.00128 -0.00131 0.94371 D150 0.55922 -0.00001 0.00000 -0.01956 -0.02007 0.53915 D151 2.28186 0.00023 0.00000 0.01797 0.01786 2.29971 D152 -1.27393 0.00000 0.00000 -0.00804 -0.00829 -1.28223 D153 1.31805 0.00016 0.00000 0.00595 0.00541 1.32345 D154 0.93225 0.00005 0.00000 -0.01233 -0.01336 0.91889 D155 2.65489 0.00029 0.00000 0.02521 0.02457 2.67946 D156 -0.90090 0.00006 0.00000 -0.00081 -0.00158 -0.90248 D157 0.40824 0.00012 0.00000 -0.02191 -0.02101 0.38723 D158 0.02244 0.00001 0.00000 -0.04019 -0.03977 -0.01733 D159 1.74508 0.00026 0.00000 -0.00265 -0.00185 1.74323 D160 -1.81071 0.00002 0.00000 -0.02867 -0.02800 -1.83871 D161 -1.33892 0.00006 0.00000 -0.00408 -0.00416 -1.34308 D162 -1.72472 -0.00005 0.00000 -0.02236 -0.02292 -1.74764 D163 -0.00208 0.00019 0.00000 0.01518 0.01500 0.01293 D164 2.72532 -0.00004 0.00000 -0.01083 -0.01114 2.71417 D165 2.21514 0.00011 0.00000 -0.04047 -0.04051 2.17462 D166 1.82934 0.00001 0.00000 -0.05875 -0.05928 1.77007 D167 -2.73120 0.00025 0.00000 -0.02122 -0.02135 -2.75256 D168 -0.00381 0.00002 0.00000 -0.04723 -0.04750 -0.05131 D169 1.84320 -0.00013 0.00000 0.02436 0.02427 1.86746 D170 -1.28863 0.00006 0.00000 0.04259 0.04257 -1.24606 D171 0.77597 -0.00017 0.00000 0.02048 0.02047 0.79643 D172 -2.35586 0.00002 0.00000 0.03871 0.03877 -2.31709 D173 1.41903 0.00003 0.00000 0.02741 0.02731 1.44634 D174 -1.71280 0.00022 0.00000 0.04564 0.04562 -1.66719 D175 2.23062 -0.00026 0.00000 0.02940 0.02940 2.26001 D176 -0.90121 -0.00007 0.00000 0.04763 0.04770 -0.85351 D177 -0.08123 -0.00029 0.00000 -0.00320 -0.00310 -0.08433 D178 3.07012 -0.00010 0.00000 0.01504 0.01521 3.08533 D179 -2.83672 -0.00012 0.00000 0.01002 0.00984 -2.82688 D180 0.31463 0.00007 0.00000 0.02826 0.02815 0.34278 D181 0.13828 0.00018 0.00000 -0.01123 -0.01116 0.12712 D182 -3.01208 0.00002 0.00000 -0.02752 -0.02735 -3.03943 Item Value Threshold Converged? Maximum Force 0.020980 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.153706 0.001800 NO RMS Displacement 0.023520 0.001200 NO Predicted change in Energy=-1.551760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771733 -0.262657 -0.417243 2 6 0 -0.347783 0.140139 -0.082136 3 6 0 -1.974429 2.284056 -0.485153 4 6 0 -2.721588 0.961796 -0.547716 5 1 0 -1.735665 -0.790621 -1.364575 6 1 0 -2.151648 -0.957837 0.319500 7 1 0 -3.241621 0.922496 -1.499394 8 1 0 -3.484749 0.932888 0.219425 9 6 0 0.179850 1.274732 -0.641478 10 1 0 1.242917 1.403031 -0.698176 11 6 0 -0.659107 2.375098 -0.853540 12 1 0 -0.229753 3.328796 -1.090553 13 1 0 -2.583808 3.169313 -0.462689 14 1 0 0.318880 -0.638405 0.236517 15 6 0 -0.848864 3.248682 1.905996 16 6 0 -1.649353 2.016147 1.757301 17 6 0 -0.820396 0.942248 1.900230 18 6 0 0.551468 1.445545 2.166010 19 8 0 0.476146 2.836822 2.054341 20 1 0 -2.704648 2.039664 1.883916 21 1 0 -1.084700 -0.045127 2.204938 22 8 0 -1.167745 4.407945 1.902424 23 8 0 1.557330 0.881340 2.399356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517292 0.000000 3 C 2.555669 2.721173 0.000000 4 C 1.555163 2.554767 1.520044 0.000000 5 H 1.085119 2.106462 3.206872 2.170315 0.000000 6 H 1.081851 2.149602 3.344958 2.182174 1.742730 7 H 2.176283 3.315871 2.118562 1.085205 2.284918 8 H 2.183826 3.249607 2.145495 1.082477 2.922128 9 C 2.494498 1.370607 2.384133 2.919771 2.908221 10 H 3.455655 2.122435 3.342588 3.991820 3.758743 11 C 2.895867 2.384750 1.368966 2.518885 3.382590 12 H 3.966054 3.346397 2.121765 3.479455 4.394594 13 H 3.527031 3.784247 1.074955 2.213446 4.148954 14 H 2.222443 1.073364 3.784290 3.524218 2.609180 15 C 4.310294 3.723814 2.813360 3.841569 5.272477 16 C 3.152232 2.932067 2.281677 2.752172 4.198988 17 C 2.779842 2.190094 2.970235 3.099573 3.807821 18 C 3.871488 2.750800 3.756585 4.279162 4.764079 19 O 4.557243 3.537724 3.572100 4.529010 5.453388 20 H 3.386199 3.609483 2.491071 2.659873 4.416122 21 H 2.719406 2.409995 3.667874 3.357142 3.704178 22 O 5.249779 4.777550 3.295780 4.504837 6.166109 23 O 4.508283 3.215063 4.770883 5.196234 5.273181 6 7 8 9 10 6 H 0.000000 7 H 2.834090 0.000000 8 H 2.315602 1.735960 0.000000 9 C 3.368045 3.544933 3.779854 0.000000 10 H 4.258219 4.580823 4.838786 1.072281 0.000000 11 C 3.835643 3.032583 3.348951 1.399866 2.141669 12 H 4.904809 3.876697 4.248696 2.142107 2.455868 13 H 4.222789 2.560402 2.505707 3.355474 4.221259 14 H 2.492475 4.257578 4.115440 2.109573 2.427954 15 C 4.680707 4.767925 3.892983 3.382951 3.816239 16 C 3.341280 3.786483 2.628153 3.106417 3.843241 17 C 2.807358 4.173747 3.150233 2.751602 3.349820 18 C 4.061118 5.300594 4.510328 2.837124 2.946773 19 O 4.930965 5.487756 4.762412 3.129754 3.196881 20 H 3.426108 3.603219 2.145703 3.909356 4.759807 21 H 2.350807 4.394392 3.264814 3.382780 3.992873 22 O 5.680258 5.293551 4.503000 4.254936 4.648002 23 O 4.633021 6.183193 5.493388 3.361381 3.156853 11 12 13 14 15 11 C 0.000000 12 H 1.072409 0.000000 13 H 2.118494 2.441562 0.000000 14 H 3.350506 4.219100 4.838719 0.000000 15 C 2.900723 3.060886 2.937175 4.388648 0.000000 16 C 2.815302 3.442178 2.670459 3.637770 1.477172 17 C 3.108428 3.871596 3.694973 2.562099 2.306618 18 C 3.383378 3.842154 4.439752 2.849542 2.297791 19 O 3.155592 3.260474 3.976092 3.925101 1.395452 20 H 3.433718 4.078533 2.607156 4.362075 2.214983 21 H 3.923380 4.793178 4.438038 2.489316 3.315745 22 O 3.462155 3.316972 3.022119 5.518238 1.202326 23 O 4.210135 4.622031 5.529479 2.919119 3.411375 16 17 18 19 20 16 C 0.000000 17 C 1.364133 0.000000 18 C 2.310032 1.485247 0.000000 19 O 2.297714 2.300909 1.397783 0.000000 20 H 1.063123 2.180595 3.321874 3.283589 0.000000 21 H 2.183589 1.066589 2.213744 3.280937 2.659632 22 O 2.444117 3.483061 3.435256 2.279009 2.823325 23 O 3.461623 2.430312 1.176662 2.260952 4.446554 21 22 23 21 H 0.000000 22 O 4.464108 0.000000 23 O 2.806503 4.484408 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 -2.390652 0.750794 -0.521174 2 6 0 -1.249951 1.352143 0.278423 3 6 0 -1.269273 -1.367561 0.365685 4 6 0 -2.340787 -0.803243 -0.552975 5 1 0 -3.312168 1.069990 -0.045352 6 1 0 -2.398400 1.148522 -1.527233 7 1 0 -3.295460 -1.207235 -0.231948 8 1 0 -2.183291 -1.156776 -1.563898 9 6 0 -0.823849 0.724034 1.419685 10 1 0 -0.277199 1.270279 2.163039 11 6 0 -0.839494 -0.674993 1.465552 12 1 0 -0.321906 -1.183449 2.255258 13 1 0 -1.111806 -2.429451 0.309811 14 1 0 -1.082590 2.407293 0.174698 15 6 0 1.471969 -1.138850 -0.224469 16 6 0 0.357472 -0.687673 -1.082592 17 6 0 0.332054 0.676211 -1.076897 18 6 0 1.447750 1.158813 -0.223506 19 8 0 2.024573 0.014283 0.334278 20 1 0 -0.059773 -1.339052 -1.811867 21 1 0 -0.072788 1.320519 -1.824281 22 8 0 1.890411 -2.239046 0.020606 23 8 0 1.828009 2.244927 0.022039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2334005 0.8941441 0.6725633 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 824.3856322304 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) = -605.608862312 A.U. after 14 cycles Convg = 0.6212D-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 -0.000163086 -0.001299590 0.001448013 2 6 0.002457190 0.000569056 -0.004201734 3 6 -0.000784253 -0.000564731 0.000796031 4 6 -0.001540517 0.001769438 0.001130660 5 1 0.000088339 0.000275239 0.000204297 6 1 0.000048409 -0.000849995 -0.000470071 7 1 0.001724116 -0.000600785 -0.000762823 8 1 -0.000712834 -0.000129696 -0.002193466 9 6 -0.000630108 0.000985139 0.000140213 10 1 -0.000041781 0.000062734 0.000066457 11 6 -0.001933580 -0.001526737 0.000028416 12 1 -0.000307806 0.000018733 0.000878376 13 1 0.001331860 -0.000016489 -0.000164185 14 1 -0.000156264 -0.001091067 -0.000442354 15 6 -0.002566223 0.016657717 -0.000653274 16 6 -0.000590929 0.004343878 0.000343178 17 6 0.001880543 -0.004178677 0.004525647 18 6 -0.023825988 0.016552567 -0.007688958 19 8 -0.001285058 0.000037583 -0.000585314 20 1 -0.000371196 0.000084558 0.000310998 21 1 -0.001470518 0.000933028 -0.000186711 22 8 0.005098249 -0.018122908 0.000660627 23 8 0.023751433 -0.013908992 0.006815976 ------------------------------------------------------------------- Cartesian Forces: Max 0.023825988 RMS 0.005981083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028324733 RMS 0.001976216 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 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 --- -0.02561 -0.00236 0.00031 0.00431 0.00549 Eigenvalues --- 0.00647 0.00653 0.00759 0.00997 0.01095 Eigenvalues --- 0.01160 0.01281 0.01477 0.01603 0.01799 Eigenvalues --- 0.01947 0.01982 0.02264 0.02370 0.02420 Eigenvalues --- 0.02563 0.02777 0.03127 0.03248 0.03479 Eigenvalues --- 0.03557 0.03835 0.03965 0.04906 0.05889 Eigenvalues --- 0.06413 0.06588 0.06851 0.08382 0.09559 Eigenvalues --- 0.11684 0.12721 0.13886 0.14264 0.16698 Eigenvalues --- 0.18496 0.20438 0.21184 0.22712 0.24609 Eigenvalues --- 0.25968 0.26190 0.26806 0.27367 0.28092 Eigenvalues --- 0.28520 0.29584 0.29894 0.30334 0.37348 Eigenvalues --- 0.39882 0.40213 0.40475 0.40573 0.40660 Eigenvalues --- 0.42155 0.66974 0.75344 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.32347 -0.31282 -0.24692 -0.21645 -0.21010 R7 R15 R9 R18 R22 1 -0.20781 -0.19626 -0.16227 -0.13768 -0.12684 RFO step: Lambda0=1.076611713D-04 Lambda=-2.41486518D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.02928463 RMS(Int)= 0.00101248 Iteration 2 RMS(Cart)= 0.00082749 RMS(Int)= 0.00056273 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00056273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86727 0.00015 0.00000 0.01358 0.01460 2.88186 R2 2.93883 0.00105 0.00000 0.00827 0.00898 2.94781 R3 2.05058 -0.00031 0.00000 -0.00078 -0.00078 2.04980 R4 2.04440 0.00021 0.00000 0.00084 0.00084 2.04525 R5 2.59007 -0.00048 0.00000 0.00435 0.00442 2.59449 R6 2.02836 0.00042 0.00000 0.00120 0.00143 2.02979 R7 5.54080 0.00087 0.00000 -0.03713 -0.03909 5.50171 R8 4.13868 0.00081 0.00000 -0.08276 -0.08331 4.05537 R9 4.55423 0.00084 0.00000 -0.07521 -0.07449 4.47974 R10 2.87247 -0.00057 0.00000 -0.00774 -0.00649 2.86598 R11 2.58697 -0.00185 0.00000 0.01328 0.01343 2.60040 R12 2.03137 -0.00043 0.00000 -0.00719 -0.00651 2.02486 R13 4.31175 -0.00037 0.00000 0.04615 0.04575 4.35750 R14 5.61293 0.00049 0.00000 0.02421 0.02341 5.63634 R15 4.70744 -0.00013 0.00000 0.03554 0.03607 4.74352 R16 2.05074 -0.00014 0.00000 0.00015 0.00015 2.05089 R17 2.04558 -0.00039 0.00000 0.00236 0.00362 2.04920 R18 5.20085 0.00040 0.00000 0.03147 0.03068 5.23153 R19 4.96649 0.00099 0.00000 0.02602 0.02585 4.99234 R20 2.02632 -0.00004 0.00000 -0.00020 -0.00020 2.02612 R21 2.64536 -0.00043 0.00000 -0.01582 -0.01537 2.63000 R22 5.19978 -0.00012 0.00000 -0.08384 -0.08408 5.11570 R23 2.02656 -0.00030 0.00000 -0.00049 -0.00049 2.02606 R24 5.04644 -0.00051 0.00000 0.09364 0.09347 5.13990 R25 4.84167 0.00078 0.00000 -0.09205 -0.09146 4.75020 R26 2.79145 -0.00004 0.00000 0.00250 0.00216 2.79362 R27 2.63702 -0.00142 0.00000 0.00953 0.01012 2.64714 R28 2.27207 -0.01883 0.00000 -0.04001 -0.04001 2.23206 R29 2.57784 0.00116 0.00000 0.01760 0.01773 2.59557 R30 2.00901 0.00061 0.00000 0.00685 0.00723 2.01624 R31 2.80671 0.00041 0.00000 0.00409 0.00396 2.81067 R32 2.01556 -0.00058 0.00000 -0.00258 -0.00258 2.01299 R33 2.64143 -0.00059 0.00000 -0.02731 -0.02667 2.61476 R34 2.22357 0.02832 0.00000 0.05165 0.05165 2.27522 A1 1.96353 -0.00051 0.00000 0.00113 0.00115 1.96467 A2 1.86584 -0.00003 0.00000 -0.01422 -0.01446 1.85139 A3 1.92810 0.00029 0.00000 0.00787 0.00793 1.93603 A4 1.90725 0.00009 0.00000 -0.00742 -0.00720 1.90005 A5 1.92686 0.00039 0.00000 0.01131 0.01090 1.93776 A6 1.86874 -0.00024 0.00000 0.00019 0.00029 1.86903 A7 2.08392 0.00007 0.00000 -0.01402 -0.01438 2.06955 A8 2.04418 -0.00045 0.00000 -0.01123 -0.01092 2.03326 A9 1.46239 0.00022 0.00000 0.01648 0.01630 1.47869 A10 1.66556 0.00014 0.00000 0.04737 0.04707 1.71263 A11 1.47286 0.00003 0.00000 0.06246 0.06251 1.53537 A12 2.07429 0.00048 0.00000 0.01245 0.01214 2.08642 A13 1.46788 -0.00050 0.00000 0.01249 0.01291 1.48078 A14 2.17564 -0.00046 0.00000 -0.00262 -0.00329 2.17235 A15 2.15742 0.00010 0.00000 -0.00445 -0.00483 2.15259 A16 1.42268 0.00005 0.00000 -0.03484 -0.03428 1.38840 A17 0.82043 -0.00003 0.00000 0.00882 0.00912 0.82955 A18 2.11654 -0.00016 0.00000 -0.00252 -0.00241 2.11413 A19 2.02482 0.00019 0.00000 0.02587 0.02502 2.04984 A20 1.40104 0.00026 0.00000 0.01716 0.01679 1.41784 A21 1.37934 0.00034 0.00000 -0.02106 -0.02130 1.35804 A22 2.08924 -0.00010 0.00000 -0.02844 -0.02782 2.06142 A23 1.70661 -0.00023 0.00000 -0.01317 -0.01315 1.69345 A24 1.44330 -0.00029 0.00000 -0.03285 -0.03252 1.41077 A25 2.14610 -0.00007 0.00000 -0.01310 -0.01390 2.13220 A26 2.18401 0.00021 0.00000 0.03358 0.03220 2.21621 A27 1.46535 0.00003 0.00000 0.05992 0.06035 1.52570 A28 0.80350 0.00026 0.00000 -0.00009 -0.00014 0.80336 A29 1.96192 0.00014 0.00000 -0.00616 -0.00674 1.95518 A30 1.91532 -0.00055 0.00000 -0.00982 -0.00957 1.90574 A31 1.92850 0.00026 0.00000 0.00034 0.00051 1.92901 A32 1.56421 0.00021 0.00000 -0.00590 -0.00641 1.55779 A33 1.87878 0.00042 0.00000 0.01663 0.01636 1.89514 A34 1.91835 -0.00009 0.00000 0.00525 0.00549 1.92384 A35 1.85738 -0.00021 0.00000 -0.00592 -0.00576 1.85162 A36 2.77918 0.00032 0.00000 0.02064 0.02059 2.79976 A37 2.09703 -0.00014 0.00000 -0.00081 -0.00085 2.09618 A38 2.07351 -0.00019 0.00000 -0.00665 -0.00669 2.06682 A39 2.08530 0.00034 0.00000 0.00617 0.00617 2.09146 A40 2.00831 -0.00023 0.00000 -0.01966 -0.01931 1.98901 A41 1.58785 -0.00024 0.00000 0.01182 0.01165 1.59950 A42 2.07463 0.00082 0.00000 0.01108 0.01120 2.08583 A43 2.09820 -0.00079 0.00000 -0.01068 -0.01079 2.08741 A44 2.08584 -0.00002 0.00000 0.00203 0.00193 2.08777 A45 1.85354 0.00040 0.00000 -0.00234 -0.00333 1.85021 A46 2.29225 0.00001 0.00000 0.01052 0.01102 2.30327 A47 2.13734 -0.00042 0.00000 -0.00820 -0.00771 2.12963 A48 1.07220 -0.00015 0.00000 0.00314 0.00356 1.07576 A49 0.93030 -0.00009 0.00000 0.00551 0.00600 0.93630 A50 1.24421 -0.00012 0.00000 0.00244 0.00324 1.24745 A51 1.48077 -0.00020 0.00000 -0.00911 -0.00869 1.47208 A52 1.93527 -0.00031 0.00000 0.03356 0.03335 1.96862 A53 2.12882 -0.00003 0.00000 -0.04168 -0.04147 2.08735 A54 0.89413 -0.00033 0.00000 -0.00634 -0.00568 0.88845 A55 1.64904 0.00012 0.00000 -0.00462 -0.00498 1.64406 A56 0.84043 -0.00013 0.00000 -0.00627 -0.00614 0.83428 A57 2.23329 -0.00008 0.00000 -0.00881 -0.00948 2.22381 A58 1.59371 0.00002 0.00000 0.01261 0.01221 1.60593 A59 1.28856 0.00006 0.00000 -0.02959 -0.02900 1.25956 A60 0.98504 -0.00024 0.00000 0.00125 0.00135 0.98639 A61 2.46748 -0.00006 0.00000 -0.02826 -0.02881 2.43867 A62 1.73271 0.00002 0.00000 0.02742 0.02690 1.75961 A63 0.90916 0.00013 0.00000 -0.03393 -0.03336 0.87580 A64 1.48368 0.00016 0.00000 -0.02680 -0.02597 1.45772 A65 2.26489 -0.00003 0.00000 -0.02897 -0.03011 2.23478 A66 1.30996 0.00009 0.00000 0.02956 0.02966 1.33962 A67 1.89337 -0.00022 0.00000 0.00262 0.00327 1.89664 A68 2.10304 0.00035 0.00000 0.00898 0.00891 2.11195 A69 2.22451 -0.00015 0.00000 -0.00184 -0.00283 2.22169 A70 1.07284 -0.00018 0.00000 0.00226 0.00246 1.07530 A71 1.65766 0.00006 0.00000 0.02341 0.02382 1.68149 A72 0.85637 -0.00022 0.00000 0.00591 0.00597 0.86234 A73 1.50071 -0.00015 0.00000 0.01221 0.01247 1.51318 A74 1.92784 -0.00053 0.00000 -0.02963 -0.03006 1.89778 A75 2.15478 -0.00017 0.00000 0.03030 0.03092 2.18570 A76 0.81356 0.00006 0.00000 0.01917 0.01950 0.83306 A77 1.59979 -0.00045 0.00000 0.02876 0.02852 1.62831 A78 1.35778 -0.00009 0.00000 -0.00946 -0.00909 1.34868 A79 2.05537 0.00015 0.00000 0.00754 0.00758 2.06295 A80 2.32933 -0.00034 0.00000 0.02450 0.02254 2.35187 A81 1.48523 0.00037 0.00000 0.04436 0.04533 1.53056 A82 1.29177 0.00018 0.00000 -0.02562 -0.02511 1.26667 A83 1.88943 -0.00073 0.00000 -0.01378 -0.01405 1.87539 A84 2.22449 -0.00002 0.00000 -0.01060 -0.01073 2.21375 A85 2.08456 0.00086 0.00000 0.01008 0.00984 2.09440 A86 1.84753 0.00030 0.00000 0.01710 0.01646 1.86399 A87 2.29506 -0.00063 0.00000 -0.01936 -0.01905 2.27601 A88 2.14025 0.00033 0.00000 0.00198 0.00225 2.14250 A89 1.93203 0.00026 0.00000 0.00283 0.00287 1.93490 D1 -0.65409 0.00044 0.00000 -0.03950 -0.03947 -0.69357 D2 2.91292 0.00011 0.00000 -0.01072 -0.01139 2.90154 D3 0.73577 -0.00003 0.00000 -0.01216 -0.01226 0.72352 D4 1.14435 0.00024 0.00000 -0.02258 -0.02333 1.12101 D5 1.56080 -0.00007 0.00000 -0.00742 -0.00776 1.55303 D6 1.43959 0.00023 0.00000 -0.05728 -0.05695 1.38264 D7 -1.27658 -0.00010 0.00000 -0.02850 -0.02886 -1.30544 D8 2.82946 -0.00024 0.00000 -0.02993 -0.02973 2.79973 D9 -3.04516 0.00003 0.00000 -0.04035 -0.04081 -3.08596 D10 -2.62871 -0.00028 0.00000 -0.02519 -0.02524 -2.65394 D11 -2.81614 0.00009 0.00000 -0.06098 -0.06070 -2.87683 D12 0.75088 -0.00025 0.00000 -0.03220 -0.03261 0.71827 D13 -1.42627 -0.00038 0.00000 -0.03363 -0.03348 -1.45975 D14 -1.01770 -0.00012 0.00000 -0.04406 -0.04456 -1.06225 D15 -0.60125 -0.00042 0.00000 -0.02889 -0.02899 -0.63023 D16 0.12701 -0.00029 0.00000 0.03131 0.03134 0.15836 D17 2.21719 -0.00003 0.00000 0.04162 0.04110 2.25830 D18 -2.02311 -0.00046 0.00000 0.02867 0.02868 -1.99442 D19 -0.79071 -0.00007 0.00000 0.02461 0.02462 -0.76609 D20 -1.94253 0.00000 0.00000 0.05329 0.05332 -1.88921 D21 0.14765 0.00026 0.00000 0.06359 0.06308 0.21073 D22 2.19053 -0.00017 0.00000 0.05064 0.05066 2.24119 D23 -2.86025 0.00022 0.00000 0.04658 0.04659 -2.81366 D24 2.28974 0.00001 0.00000 0.05087 0.05094 2.34068 D25 -1.90326 0.00027 0.00000 0.06117 0.06070 -1.84256 D26 0.13963 -0.00017 0.00000 0.04822 0.04828 0.18790 D27 1.37203 0.00023 0.00000 0.04416 0.04421 1.41624 D28 -2.77740 -0.00003 0.00000 0.02018 0.01980 -2.75760 D29 0.61454 -0.00012 0.00000 0.02508 0.02496 0.63950 D30 -0.06854 0.00008 0.00000 -0.01499 -0.01501 -0.08356 D31 -2.95979 0.00000 0.00000 -0.01008 -0.00985 -2.96964 D32 2.11907 0.00002 0.00000 -0.00940 -0.00934 2.10973 D33 -0.77218 -0.00006 0.00000 -0.00449 -0.00418 -0.77636 D34 1.67914 0.00022 0.00000 -0.05540 -0.05532 1.62382 D35 -1.21211 0.00014 0.00000 -0.05049 -0.05015 -1.26227 D36 -1.13150 -0.00009 0.00000 0.01884 0.01842 -1.11307 D37 -0.45225 -0.00025 0.00000 0.01032 0.01029 -0.44196 D38 -0.16522 -0.00041 0.00000 0.01046 0.01046 -0.15476 D39 -1.14707 -0.00021 0.00000 0.00568 0.00570 -1.14137 D40 -2.58958 -0.00035 0.00000 0.04293 0.04278 -2.54680 D41 0.05375 -0.00023 0.00000 0.04965 0.04884 0.10259 D42 0.97178 0.00003 0.00000 -0.00086 -0.00122 0.97056 D43 1.65103 -0.00013 0.00000 -0.00938 -0.00935 1.64168 D44 1.93806 -0.00029 0.00000 -0.00924 -0.00918 1.92888 D45 0.95620 -0.00009 0.00000 -0.01402 -0.01394 0.94226 D46 -0.48631 -0.00023 0.00000 0.02323 0.02314 -0.46316 D47 2.15703 -0.00011 0.00000 0.02995 0.02920 2.18623 D48 3.08215 0.00029 0.00000 0.02214 0.02160 3.10375 D49 -2.52178 0.00013 0.00000 0.01362 0.01346 -2.50832 D50 -2.23475 -0.00003 0.00000 0.01376 0.01363 -2.22112 D51 3.06658 0.00017 0.00000 0.00899 0.00887 3.07545 D52 1.62407 0.00003 0.00000 0.04623 0.04595 1.67002 D53 -2.01578 0.00015 0.00000 0.05295 0.05201 -1.96377 D54 -2.66928 0.00007 0.00000 -0.05069 -0.05093 -2.72021 D55 -1.99003 -0.00009 0.00000 -0.05921 -0.05906 -2.04909 D56 -1.70300 -0.00025 0.00000 -0.05907 -0.05889 -1.76189 D57 -2.68485 -0.00005 0.00000 -0.06385 -0.06365 -2.74851 D58 2.15582 -0.00019 0.00000 -0.02660 -0.02657 2.12925 D59 -1.48403 -0.00007 0.00000 -0.01988 -0.02051 -1.50454 D60 -1.12529 -0.00023 0.00000 0.01885 0.01862 -1.10668 D61 -3.05577 0.00039 0.00000 0.06581 0.06597 -2.98980 D62 0.45506 -0.00003 0.00000 -0.01788 -0.01791 0.43715 D63 -1.65622 0.00028 0.00000 -0.01301 -0.01272 -1.66895 D64 2.61085 0.00034 0.00000 -0.01795 -0.01801 2.59284 D65 -3.03040 -0.00029 0.00000 -0.03933 -0.03945 -3.06985 D66 1.14150 0.00002 0.00000 -0.03446 -0.03427 1.10723 D67 -0.87461 0.00008 0.00000 -0.03939 -0.03955 -0.91416 D68 -0.85787 0.00009 0.00000 0.00971 0.00954 -0.84833 D69 -2.96916 0.00040 0.00000 0.01459 0.01473 -2.95443 D70 1.29792 0.00046 0.00000 0.00965 0.00944 1.30736 D71 -1.67516 -0.00013 0.00000 0.01049 0.01119 -1.66398 D72 2.49674 0.00018 0.00000 0.01536 0.01637 2.51311 D73 0.48063 0.00024 0.00000 0.01043 0.01108 0.49171 D74 -0.56164 0.00001 0.00000 0.00017 0.00021 -0.56143 D75 2.81711 -0.00002 0.00000 -0.01174 -0.01152 2.80559 D76 2.93626 0.00022 0.00000 0.01172 0.01166 2.94792 D77 0.03182 0.00019 0.00000 -0.00019 -0.00007 0.03175 D78 1.10212 0.00035 0.00000 -0.00986 -0.01032 1.09180 D79 -1.80231 0.00032 0.00000 -0.02176 -0.02205 -1.82436 D80 0.72837 0.00018 0.00000 -0.00027 -0.00049 0.72788 D81 -2.17607 0.00015 0.00000 -0.01217 -0.01222 -2.18828 D82 1.13797 0.00031 0.00000 -0.03988 -0.04005 1.09793 D83 -1.76646 0.00028 0.00000 -0.05179 -0.05177 -1.81824 D84 -0.97538 0.00015 0.00000 0.00906 0.00928 -0.96610 D85 -2.51497 0.00003 0.00000 0.00486 0.00466 -2.51031 D86 0.96843 -0.00025 0.00000 0.04968 0.04978 1.01821 D87 1.17924 -0.00003 0.00000 -0.01199 -0.01211 1.16713 D88 1.75323 -0.00007 0.00000 0.00291 0.00285 1.75608 D89 1.19959 -0.00013 0.00000 -0.02099 -0.02104 1.17855 D90 2.65249 0.00027 0.00000 0.03471 0.03471 2.68720 D91 0.01571 -0.00030 0.00000 0.01236 0.01226 0.02797 D92 -0.97740 0.00012 0.00000 -0.01431 -0.01433 -0.99173 D93 -0.40341 0.00009 0.00000 0.00059 0.00063 -0.40279 D94 -0.95705 0.00003 0.00000 -0.02331 -0.02326 -0.98032 D95 0.49585 0.00043 0.00000 0.03240 0.03248 0.52833 D96 -2.14093 -0.00014 0.00000 0.01005 0.01004 -2.13089 D97 -3.09584 0.00041 0.00000 0.03650 0.03730 -3.05854 D98 -2.52185 0.00037 0.00000 0.05140 0.05226 -2.46959 D99 -3.07549 0.00032 0.00000 0.02750 0.02837 -3.04712 D100 -1.62259 0.00072 0.00000 0.08321 0.08412 -1.53847 D101 2.02381 0.00015 0.00000 0.06085 0.06167 2.08548 D102 2.64694 0.00017 0.00000 -0.05763 -0.05769 2.58925 D103 -3.06226 0.00014 0.00000 -0.04273 -0.04273 -3.10499 D104 2.66729 0.00008 0.00000 -0.06663 -0.06663 2.60067 D105 -2.16299 0.00048 0.00000 -0.01092 -0.01088 -2.17387 D106 1.48341 -0.00009 0.00000 -0.03327 -0.03332 1.45009 D107 0.43770 0.00011 0.00000 -0.00818 -0.00821 0.42949 D108 2.55181 0.00003 0.00000 -0.02532 -0.02542 2.52639 D109 1.99091 -0.00035 0.00000 0.05249 0.05200 2.04291 D110 -0.01338 -0.00005 0.00000 0.04145 0.04082 0.02744 D111 -2.26151 0.00013 0.00000 0.04183 0.04230 -2.21921 D112 -2.34218 0.00039 0.00000 -0.03411 -0.03419 -2.37637 D113 -0.22807 0.00031 0.00000 -0.05125 -0.05140 -0.27946 D114 -0.78897 -0.00008 0.00000 0.02656 0.02602 -0.76295 D115 -2.79326 0.00023 0.00000 0.01552 0.01484 -2.77842 D116 1.24180 0.00041 0.00000 0.01590 0.01632 1.25812 D117 0.00920 0.00006 0.00000 -0.00863 -0.00885 0.00035 D118 2.91535 -0.00002 0.00000 0.00142 0.00113 2.91647 D119 -2.88376 0.00005 0.00000 -0.00275 -0.00268 -2.88644 D120 0.02238 -0.00004 0.00000 0.00730 0.00729 0.02967 D121 -0.79351 -0.00027 0.00000 -0.01639 -0.01598 -0.80949 D122 2.11264 -0.00035 0.00000 -0.00634 -0.00601 2.10663 D123 2.54545 -0.00015 0.00000 0.00975 0.00935 2.55480 D124 -1.40241 -0.00018 0.00000 -0.01257 -0.01235 -1.41476 D125 2.14322 -0.00024 0.00000 0.03332 0.03314 2.17635 D126 0.25262 0.00041 0.00000 0.05332 0.05352 0.30614 D127 -1.78985 -0.00053 0.00000 0.04628 0.04659 -1.74326 D128 0.39070 -0.00033 0.00000 0.00235 0.00210 0.39280 D129 2.72602 -0.00035 0.00000 -0.01997 -0.01960 2.70642 D130 -0.01154 -0.00042 0.00000 0.02593 0.02589 0.01435 D131 -1.90214 0.00023 0.00000 0.04593 0.04628 -1.85586 D132 2.33858 -0.00071 0.00000 0.03889 0.03935 2.37793 D133 -0.77164 -0.00002 0.00000 0.00171 0.00172 -0.76992 D134 -1.83782 0.00006 0.00000 0.00420 0.00444 -1.83338 D135 -1.80307 0.00030 0.00000 -0.02833 -0.02776 -1.83083 D136 -2.26980 0.00058 0.00000 -0.03521 -0.03373 -2.30353 D137 -2.21216 0.00009 0.00000 0.02679 0.02739 -2.18477 D138 0.06340 0.00008 0.00000 -0.01348 -0.01334 0.05006 D139 2.85979 -0.00002 0.00000 0.01181 0.01186 2.87165 D140 2.35881 -0.00002 0.00000 0.00019 -0.00017 2.35864 D141 1.29263 0.00005 0.00000 0.00269 0.00255 1.29518 D142 1.32737 0.00030 0.00000 -0.02985 -0.02965 1.29772 D143 0.86065 0.00057 0.00000 -0.03673 -0.03562 0.82503 D144 0.91829 0.00009 0.00000 0.02527 0.02550 0.94379 D145 -3.08934 0.00007 0.00000 -0.01499 -0.01523 -3.10457 D146 -0.29295 -0.00002 0.00000 0.01029 0.00997 -0.28298 D147 -0.11994 0.00004 0.00000 0.03913 0.03937 -0.08057 D148 3.03157 0.00004 0.00000 0.04034 0.04089 3.07246 D149 0.94371 -0.00013 0.00000 -0.01958 -0.02000 0.92370 D150 0.53915 0.00005 0.00000 -0.08324 -0.08534 0.45381 D151 2.29971 -0.00033 0.00000 -0.01944 -0.02006 2.27965 D152 -1.28223 0.00013 0.00000 -0.05198 -0.05227 -1.33450 D153 1.32345 -0.00026 0.00000 -0.02636 -0.02672 1.29673 D154 0.91889 -0.00008 0.00000 -0.09003 -0.09205 0.82684 D155 2.67946 -0.00046 0.00000 -0.02622 -0.02678 2.65268 D156 -0.90248 0.00000 0.00000 -0.05876 -0.05899 -0.96147 D157 0.38723 0.00004 0.00000 -0.06498 -0.06245 0.32478 D158 -0.01733 0.00021 0.00000 -0.12865 -0.12778 -0.14511 D159 1.74323 -0.00017 0.00000 -0.06484 -0.06250 1.68073 D160 -1.83871 0.00029 0.00000 -0.09738 -0.09471 -1.93342 D161 -1.34308 0.00003 0.00000 -0.01655 -0.01634 -1.35942 D162 -1.74764 0.00020 0.00000 -0.08021 -0.08168 -1.82932 D163 0.01293 -0.00018 0.00000 -0.01641 -0.01640 -0.00348 D164 2.71417 0.00028 0.00000 -0.04895 -0.04861 2.66556 D165 2.17462 0.00001 0.00000 -0.04696 -0.04669 2.12793 D166 1.77007 0.00018 0.00000 -0.11063 -0.11203 1.65804 D167 -2.75256 -0.00020 0.00000 -0.04682 -0.04675 -2.79931 D168 -0.05131 0.00026 0.00000 -0.07936 -0.07896 -0.13027 D169 1.86746 -0.00030 0.00000 0.05936 0.05879 1.92625 D170 -1.24606 -0.00056 0.00000 0.07102 0.07024 -1.17582 D171 0.79643 -0.00019 0.00000 0.04501 0.04545 0.84188 D172 -2.31709 -0.00045 0.00000 0.05667 0.05690 -2.26020 D173 1.44634 -0.00011 0.00000 0.06967 0.07013 1.51646 D174 -1.66719 -0.00037 0.00000 0.08133 0.08158 -1.58561 D175 2.26001 -0.00014 0.00000 0.07893 0.07809 2.33810 D176 -0.85351 -0.00040 0.00000 0.09059 0.08954 -0.76397 D177 -0.08433 0.00024 0.00000 0.03872 0.03922 -0.04511 D178 3.08533 -0.00002 0.00000 0.05037 0.05067 3.13600 D179 -2.82688 0.00004 0.00000 0.07366 0.07432 -2.75256 D180 0.34278 -0.00022 0.00000 0.08531 0.08577 0.42855 D181 0.12712 -0.00013 0.00000 -0.04745 -0.04816 0.07896 D182 -3.03943 0.00007 0.00000 -0.05827 -0.05898 -3.09841 Item Value Threshold Converged? Maximum Force 0.028325 0.000450 NO RMS Force 0.001976 0.000300 NO Maximum Displacement 0.189266 0.001800 NO RMS Displacement 0.029221 0.001200 NO Predicted change in Energy=-1.576774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795466 -0.259305 -0.426548 2 6 0 -0.369918 0.126092 -0.045815 3 6 0 -1.968500 2.285023 -0.491067 4 6 0 -2.735849 0.978496 -0.556390 5 1 0 -1.726433 -0.750065 -1.391421 6 1 0 -2.199484 -0.982548 0.269911 7 1 0 -3.258418 0.931427 -1.506417 8 1 0 -3.502747 0.955374 0.209922 9 6 0 0.181798 1.246812 -0.615534 10 1 0 1.247231 1.357694 -0.661548 11 6 0 -0.639233 2.347647 -0.841356 12 1 0 -0.200378 3.294488 -1.087116 13 1 0 -2.537277 3.193023 -0.503775 14 1 0 0.270633 -0.671215 0.282407 15 6 0 -0.885854 3.258034 1.934369 16 6 0 -1.650049 2.002609 1.775196 17 6 0 -0.784532 0.942843 1.894896 18 6 0 0.573678 1.500759 2.131943 19 8 0 0.454397 2.878381 2.082172 20 1 0 -2.710879 1.986833 1.888189 21 1 0 -1.021653 -0.041028 2.227279 22 8 0 -1.219969 4.390940 1.938804 23 8 0 1.627906 0.943778 2.299201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525017 0.000000 3 C 2.551021 2.722994 0.000000 4 C 1.559913 2.566107 1.516610 0.000000 5 H 1.084708 2.102008 3.175058 2.168898 0.000000 6 H 1.082297 2.162424 3.362955 2.194574 1.742944 7 H 2.173520 3.335469 2.127685 1.085285 2.277635 8 H 2.189828 3.250804 2.147851 1.084390 2.937365 9 C 2.492725 1.372947 2.391058 2.930556 2.868948 10 H 3.453681 2.123944 3.351109 4.002471 3.717262 11 C 2.881864 2.375021 1.376073 2.520234 3.328722 12 H 3.950962 3.339429 2.121450 3.474780 4.333572 13 H 3.531970 3.783284 1.071509 2.224034 4.122296 14 H 2.222848 1.074121 3.788315 3.530448 2.606951 15 C 4.332782 3.741174 2.828713 3.850021 5.275634 16 C 3.159918 2.911380 2.305888 2.768405 4.196488 17 C 2.802901 2.146007 2.982625 3.133323 3.814839 18 C 3.905962 2.742756 3.736030 4.295679 4.771877 19 O 4.604414 3.575320 3.583861 4.555133 5.476083 20 H 3.352779 3.561296 2.510160 2.644492 4.383559 21 H 2.772946 2.370578 3.700870 3.424428 3.754256 22 O 5.248892 4.780191 3.301433 4.490953 6.146286 23 O 4.538347 3.187320 4.745385 5.215167 5.267009 6 7 8 9 10 6 H 0.000000 7 H 2.817798 0.000000 8 H 2.336158 1.733807 0.000000 9 C 3.380025 3.567664 3.787108 0.000000 10 H 4.268980 4.603952 4.845989 1.072174 0.000000 11 C 3.841809 3.050920 3.353107 1.391735 2.138009 12 H 4.912330 3.887348 4.249635 2.135750 2.455169 13 H 4.260057 2.576849 2.539403 3.345684 4.209017 14 H 2.489692 4.268789 4.109677 2.119674 2.441571 15 C 4.741158 4.783426 3.888971 3.418611 3.860069 16 C 3.388056 3.808316 2.641832 3.105235 3.840295 17 C 2.889602 4.205850 3.198123 2.707111 3.291742 18 C 4.162259 5.314768 4.539697 2.786878 2.877105 19 O 5.023360 5.518477 4.781450 3.164482 3.235595 20 H 3.420172 3.596809 2.123098 3.896645 4.750117 21 H 2.470837 4.459739 3.349384 3.344908 3.930595 22 O 5.711307 5.290846 4.472497 4.286623 4.695688 23 O 4.741062 6.193468 5.539750 3.267834 3.013681 11 12 13 14 15 11 C 0.000000 12 H 1.072147 0.000000 13 H 2.105040 2.410742 0.000000 14 H 3.347272 4.221877 4.840948 0.000000 15 C 2.931600 3.098480 2.945500 4.416497 0.000000 16 C 2.826154 3.458804 2.719921 3.614799 1.478318 17 C 3.079231 3.842377 3.726801 2.513698 2.317743 18 C 3.320976 3.765497 4.414613 2.868813 2.292877 19 O 3.166184 3.262861 3.966892 3.984037 1.400805 20 H 3.445624 4.106704 2.684496 4.305017 2.224590 21 H 3.907497 4.773402 4.496093 2.418608 3.314823 22 O 3.498799 3.376087 3.022664 5.530910 1.181156 23 O 4.119936 4.509502 5.501321 2.918535 3.436259 16 17 18 19 20 16 C 0.000000 17 C 1.373518 0.000000 18 C 2.307397 1.487344 0.000000 19 O 2.299978 2.305715 1.383672 0.000000 20 H 1.066947 2.191067 3.329264 3.294155 0.000000 21 H 2.185340 1.065227 2.220647 3.274557 2.660956 22 O 2.432255 3.475760 3.406996 2.260949 2.829329 23 O 3.484350 2.446083 1.203994 2.273085 4.481289 21 22 23 21 H 0.000000 22 O 4.445772 0.000000 23 O 2.827575 4.485890 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 -2.422541 0.688858 -0.540952 2 6 0 -1.257973 1.355158 0.183963 3 6 0 -1.255269 -1.355626 0.441530 4 6 0 -2.344032 -0.868404 -0.495120 5 1 0 -3.320917 1.010076 -0.024882 6 1 0 -2.497288 1.044051 -1.560568 7 1 0 -3.295669 -1.263721 -0.154596 8 1 0 -2.190237 -1.270773 -1.490283 9 6 0 -0.818510 0.806877 1.363473 10 1 0 -0.272114 1.406467 2.064545 11 6 0 -0.819177 -0.579049 1.490495 12 1 0 -0.294778 -1.036694 2.306010 13 1 0 -1.079996 -2.411674 0.488171 14 1 0 -1.118611 2.404792 0.003464 15 6 0 1.485964 -1.154500 -0.226904 16 6 0 0.358484 -0.713166 -1.075100 17 6 0 0.326907 0.659953 -1.084972 18 6 0 1.444901 1.138009 -0.228384 19 8 0 2.053885 0.013039 0.298996 20 1 0 -0.089812 -1.375201 -1.781582 21 1 0 -0.056253 1.284439 -1.858220 22 8 0 1.903113 -2.227597 0.036872 23 8 0 1.795897 2.257006 0.044103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2383026 0.8920177 0.6697340 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 823.9913270661 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) = -605.607668684 A.U. after 15 cycles Convg = 0.3912D-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 0.002505315 0.001379099 0.001282824 2 6 -0.002860706 -0.003013289 -0.000951807 3 6 0.008324892 -0.001550884 0.001217844 4 6 -0.002841900 -0.002092775 0.003453425 5 1 -0.000409161 -0.000380462 0.000199818 6 1 0.000138855 0.000674561 0.000475412 7 1 0.002266160 0.000831370 -0.001036671 8 1 0.000537976 0.000119741 -0.002766255 9 6 0.001760037 0.001195370 -0.000770602 10 1 -0.000129083 0.000182912 -0.000157604 11 6 -0.005786825 0.001003595 -0.001575547 12 1 0.000238052 0.000204116 0.000752986 13 1 -0.002759716 0.000461248 0.001843989 14 1 0.000863047 0.000327979 -0.001522882 15 6 0.004064185 -0.019332434 -0.000776189 16 6 -0.001737075 0.001209526 -0.004602651 17 6 -0.002000213 0.002021027 0.001158703 18 6 0.019347296 -0.011027182 0.002975373 19 8 0.000832536 -0.001411547 -0.002347366 20 1 0.003201571 0.000949472 0.001985807 21 1 -0.000937115 -0.000535928 0.000822227 22 8 -0.006158105 0.019120442 0.001053334 23 8 -0.018460023 0.009664043 -0.000714167 ------------------------------------------------------------------- Cartesian Forces: Max 0.019347296 RMS 0.005375566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020733681 RMS 0.001720446 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 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 --- -0.02639 -0.00198 0.00073 0.00467 0.00549 Eigenvalues --- 0.00644 0.00686 0.00756 0.00997 0.01096 Eigenvalues --- 0.01160 0.01303 0.01487 0.01631 0.01798 Eigenvalues --- 0.01954 0.01992 0.02272 0.02390 0.02426 Eigenvalues --- 0.02578 0.02793 0.03160 0.03259 0.03485 Eigenvalues --- 0.03567 0.03838 0.03986 0.04939 0.05917 Eigenvalues --- 0.06431 0.06602 0.06909 0.08377 0.09618 Eigenvalues --- 0.11772 0.12818 0.14009 0.14323 0.16762 Eigenvalues --- 0.18673 0.20563 0.21349 0.22796 0.24748 Eigenvalues --- 0.26113 0.26355 0.26982 0.27484 0.28181 Eigenvalues --- 0.28727 0.29658 0.29960 0.30464 0.37474 Eigenvalues --- 0.39884 0.40214 0.40475 0.40576 0.40662 Eigenvalues --- 0.42454 0.67241 0.77258 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R25 R14 1 -0.33237 -0.30031 -0.23217 -0.21948 -0.21174 R7 R15 R9 R22 R18 1 -0.21085 -0.18225 -0.17193 -0.13657 -0.13412 RFO step: Lambda0=3.114049285D-05 Lambda=-3.24902289D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.02887043 RMS(Int)= 0.00095911 Iteration 2 RMS(Cart)= 0.00067950 RMS(Int)= 0.00058218 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00058218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88186 -0.00240 0.00000 -0.00680 -0.00575 2.87611 R2 2.94781 -0.00052 0.00000 -0.00273 -0.00199 2.94582 R3 2.04980 -0.00003 0.00000 0.00020 0.00020 2.05000 R4 2.04525 -0.00020 0.00000 -0.00070 -0.00070 2.04455 R5 2.59449 0.00101 0.00000 -0.00098 -0.00076 2.59373 R6 2.02979 -0.00018 0.00000 0.00010 0.00040 2.03019 R7 5.50171 -0.00004 0.00000 0.04134 0.03900 5.54071 R8 4.05537 0.00038 0.00000 0.07393 0.07339 4.12875 R9 4.47974 0.00067 0.00000 0.08164 0.08273 4.56247 R10 2.86598 0.00044 0.00000 -0.00072 0.00079 2.86676 R11 2.60040 -0.00340 0.00000 -0.00102 -0.00069 2.59971 R12 2.02486 0.00175 0.00000 0.00048 0.00068 2.02554 R13 4.35750 -0.00072 0.00000 -0.08392 -0.08465 4.27285 R14 5.63634 -0.00084 0.00000 -0.04326 -0.04460 5.59175 R15 4.74352 -0.00062 0.00000 -0.06956 -0.06924 4.67428 R16 2.05089 -0.00022 0.00000 -0.00030 -0.00030 2.05059 R17 2.04920 -0.00167 0.00000 -0.00412 -0.00256 2.04664 R18 5.23153 -0.00075 0.00000 -0.00931 -0.01019 5.22134 R19 4.99234 -0.00022 0.00000 0.03809 0.03818 5.03052 R20 2.02612 -0.00010 0.00000 -0.00003 -0.00003 2.02609 R21 2.63000 0.00111 0.00000 -0.00083 -0.00025 2.62975 R22 5.11570 0.00070 0.00000 0.06998 0.06971 5.18541 R23 2.02606 0.00011 0.00000 -0.00002 -0.00002 2.02604 R24 5.13990 -0.00040 0.00000 -0.10902 -0.10858 5.03133 R25 4.75020 0.00068 0.00000 0.08654 0.08689 4.83709 R26 2.79362 -0.00150 0.00000 0.00588 0.00554 2.79915 R27 2.64714 0.00120 0.00000 -0.00765 -0.00710 2.64003 R28 2.23206 0.02009 0.00000 0.00502 0.00502 2.23708 R29 2.59557 -0.00026 0.00000 -0.00055 -0.00019 2.59538 R30 2.01624 -0.00240 0.00000 -0.00125 -0.00049 2.01575 R31 2.81067 -0.00003 0.00000 -0.00606 -0.00616 2.80452 R32 2.01299 0.00061 0.00000 0.00039 0.00039 2.01337 R33 2.61476 -0.00043 0.00000 0.00963 0.01025 2.62502 R34 2.27522 -0.02073 0.00000 -0.00797 -0.00797 2.26725 A1 1.96467 0.00056 0.00000 -0.00230 -0.00215 1.96252 A2 1.85139 -0.00016 0.00000 0.00763 0.00735 1.85874 A3 1.93603 -0.00012 0.00000 -0.00310 -0.00291 1.93312 A4 1.90005 -0.00023 0.00000 0.00143 0.00170 1.90175 A5 1.93776 -0.00022 0.00000 -0.00143 -0.00181 1.93595 A6 1.86903 0.00015 0.00000 -0.00169 -0.00165 1.86738 A7 2.06955 -0.00020 0.00000 0.01022 0.00991 2.07946 A8 2.03326 0.00017 0.00000 0.00227 0.00262 2.03588 A9 1.47869 -0.00010 0.00000 -0.00699 -0.00713 1.47156 A10 1.71263 -0.00013 0.00000 -0.03594 -0.03634 1.67628 A11 1.53537 -0.00014 0.00000 -0.05541 -0.05529 1.48008 A12 2.08642 0.00004 0.00000 -0.00302 -0.00320 2.08323 A13 1.48078 -0.00021 0.00000 -0.02081 -0.02052 1.46026 A14 2.17235 -0.00003 0.00000 -0.00026 -0.00132 2.17102 A15 2.15259 0.00023 0.00000 0.01092 0.01060 2.16318 A16 1.38840 0.00025 0.00000 0.03723 0.03764 1.42604 A17 0.82955 0.00005 0.00000 -0.00851 -0.00817 0.82139 A18 2.11413 0.00032 0.00000 -0.00462 -0.00478 2.10936 A19 2.04984 -0.00024 0.00000 -0.00943 -0.00930 2.04055 A20 1.41784 -0.00019 0.00000 -0.00122 -0.00150 1.41633 A21 1.35804 0.00013 0.00000 0.04380 0.04386 1.40190 A22 2.06142 -0.00011 0.00000 0.00831 0.00826 2.06968 A23 1.69345 0.00068 0.00000 0.00801 0.00767 1.70112 A24 1.41077 0.00077 0.00000 0.02684 0.02713 1.43791 A25 2.13220 0.00019 0.00000 0.01428 0.01322 2.14542 A26 2.21621 -0.00036 0.00000 -0.01317 -0.01353 2.20268 A27 1.52570 -0.00029 0.00000 -0.04553 -0.04500 1.48070 A28 0.80336 -0.00040 0.00000 0.00800 0.00820 0.81156 A29 1.95518 -0.00038 0.00000 0.00485 0.00423 1.95941 A30 1.90574 0.00038 0.00000 0.00105 0.00094 1.90668 A31 1.92901 0.00020 0.00000 0.00230 0.00236 1.93136 A32 1.55779 -0.00013 0.00000 0.00949 0.00890 1.56669 A33 1.89514 -0.00024 0.00000 -0.00738 -0.00790 1.88724 A34 1.92384 0.00030 0.00000 -0.00263 -0.00229 1.92155 A35 1.85162 -0.00026 0.00000 0.00146 0.00236 1.85398 A36 2.79976 -0.00032 0.00000 -0.02048 -0.02129 2.77848 A37 2.09618 -0.00001 0.00000 0.00101 0.00085 2.09704 A38 2.06682 -0.00047 0.00000 0.00309 0.00310 2.06992 A39 2.09146 0.00048 0.00000 -0.00232 -0.00227 2.08920 A40 1.98901 0.00016 0.00000 0.02033 0.02071 2.00971 A41 1.59950 -0.00043 0.00000 -0.01489 -0.01515 1.58436 A42 2.08583 0.00014 0.00000 -0.00534 -0.00513 2.08070 A43 2.08741 -0.00007 0.00000 0.00229 0.00212 2.08954 A44 2.08777 -0.00011 0.00000 0.00076 0.00063 2.08840 A45 1.85021 -0.00047 0.00000 0.00288 0.00204 1.85224 A46 2.30327 -0.00017 0.00000 -0.00630 -0.00587 2.29740 A47 2.12963 0.00064 0.00000 0.00342 0.00384 2.13347 A48 1.07576 -0.00014 0.00000 -0.00147 -0.00098 1.07478 A49 0.93630 -0.00025 0.00000 -0.00592 -0.00527 0.93103 A50 1.24745 -0.00049 0.00000 -0.00675 -0.00578 1.24167 A51 1.47208 0.00030 0.00000 0.00940 0.00999 1.48208 A52 1.96862 0.00037 0.00000 -0.03493 -0.03490 1.93372 A53 2.08735 0.00015 0.00000 0.04559 0.04581 2.13316 A54 0.88845 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0.86062 A73 1.51318 -0.00021 0.00000 -0.00809 -0.00758 1.50561 A74 1.89778 0.00039 0.00000 0.02651 0.02617 1.92395 A75 2.18570 0.00014 0.00000 -0.03529 -0.03501 2.15069 A76 0.83306 0.00005 0.00000 -0.01472 -0.01442 0.81864 A77 1.62831 -0.00031 0.00000 -0.03372 -0.03404 1.59428 A78 1.34868 0.00039 0.00000 0.00078 0.00114 1.34982 A79 2.06295 0.00022 0.00000 0.00571 0.00561 2.06857 A80 2.35187 -0.00022 0.00000 -0.02170 -0.02373 2.32814 A81 1.53056 -0.00007 0.00000 -0.04472 -0.04416 1.48640 A82 1.26667 0.00018 0.00000 0.03393 0.03465 1.30131 A83 1.87539 0.00041 0.00000 0.00617 0.00590 1.88129 A84 2.21375 0.00003 0.00000 0.00259 0.00229 2.21604 A85 2.09440 -0.00054 0.00000 0.00581 0.00587 2.10027 A86 1.86399 -0.00075 0.00000 -0.00408 -0.00455 1.85944 A87 2.27601 0.00050 0.00000 0.00738 0.00758 2.28359 A88 2.14250 0.00025 0.00000 -0.00280 -0.00262 2.13988 A89 1.93490 0.00041 0.00000 -0.00174 -0.00151 1.93339 D1 -0.69357 0.00031 0.00000 0.03168 0.03165 -0.66191 D2 2.90154 0.00029 0.00000 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D94 -0.98032 -0.00022 0.00000 0.01980 0.02005 -0.96027 D95 0.52833 -0.00040 0.00000 -0.03242 -0.03215 0.49618 D96 -2.13089 -0.00023 0.00000 -0.03058 -0.03008 -2.16098 D97 -3.05854 -0.00074 0.00000 -0.01220 -0.01185 -3.07038 D98 -2.46959 -0.00057 0.00000 -0.02503 -0.02468 -2.49427 D99 -3.04712 -0.00058 0.00000 -0.00845 -0.00795 -3.05507 D100 -1.53847 -0.00076 0.00000 -0.06068 -0.06015 -1.59862 D101 2.08548 -0.00059 0.00000 -0.05883 -0.05808 2.02741 D102 2.58925 0.00015 0.00000 0.06562 0.06569 2.65495 D103 -3.10499 0.00032 0.00000 0.05279 0.05286 -3.05213 D104 2.60067 0.00031 0.00000 0.06937 0.06959 2.67025 D105 -2.17387 0.00013 0.00000 0.01714 0.01739 -2.15648 D106 1.45009 0.00030 0.00000 0.01899 0.01946 1.46955 D107 0.42949 -0.00032 0.00000 0.00281 0.00282 0.43230 D108 2.52639 0.00006 0.00000 0.01972 0.01953 2.54592 D109 2.04291 -0.00006 0.00000 -0.06247 -0.06282 1.98009 D110 0.02744 -0.00043 0.00000 -0.04770 -0.04820 -0.02076 D111 -2.21921 -0.00025 0.00000 -0.04645 -0.04571 -2.26492 D112 -2.37637 0.00011 0.00000 0.07745 0.07695 -2.29942 D113 -0.27946 0.00050 0.00000 0.09436 0.09367 -0.18580 D114 -0.76295 0.00038 0.00000 0.01217 0.01132 -0.75163 D115 -2.77842 0.00001 0.00000 0.02694 0.02593 -2.75248 D116 1.25812 0.00018 0.00000 0.02819 0.02842 1.28654 D117 0.00035 0.00007 0.00000 0.01058 0.01045 0.01080 D118 2.91647 -0.00012 0.00000 -0.00062 -0.00086 2.91561 D119 -2.88644 0.00012 0.00000 0.00272 0.00286 -2.88358 D120 0.02967 -0.00008 0.00000 -0.00848 -0.00846 0.02122 D121 -0.80949 0.00019 0.00000 0.01640 0.01686 -0.79263 D122 2.10663 0.00000 0.00000 0.00519 0.00554 2.11218 D123 2.55480 -0.00011 0.00000 -0.00569 -0.00607 2.54873 D124 -1.41476 -0.00007 0.00000 0.00795 0.00823 -1.40653 D125 2.17635 -0.00008 0.00000 -0.03633 -0.03627 2.14009 D126 0.30614 -0.00056 0.00000 -0.05002 -0.04989 0.25625 D127 -1.74326 -0.00015 0.00000 -0.05713 -0.05728 -1.80054 D128 0.39280 -0.00047 0.00000 -0.00155 -0.00178 0.39102 D129 2.70642 -0.00043 0.00000 0.01209 0.01252 2.71894 D130 0.01435 -0.00044 0.00000 -0.03219 -0.03198 -0.01762 D131 -1.85586 -0.00093 0.00000 -0.04587 -0.04560 -1.90146 D132 2.37793 -0.00051 0.00000 -0.05298 -0.05299 2.32494 D133 -0.76992 -0.00005 0.00000 0.00232 0.00200 -0.76792 D134 -1.83338 0.00018 0.00000 -0.00756 -0.00737 -1.84074 D135 -1.83083 0.00002 0.00000 0.03138 0.03173 -1.79910 D136 -2.30353 0.00033 0.00000 0.03978 0.04136 -2.26216 D137 -2.18477 -0.00022 0.00000 -0.02762 -0.02718 -2.21195 D138 0.05006 0.00020 0.00000 0.01455 0.01456 0.06462 D139 2.87165 -0.00035 0.00000 -0.02003 -0.02019 2.85146 D140 2.35864 0.00009 0.00000 0.00272 0.00216 2.36079 D141 1.29518 0.00033 0.00000 -0.00717 -0.00721 1.28797 D142 1.29772 0.00016 0.00000 0.03178 0.03189 1.32961 D143 0.82503 0.00047 0.00000 0.04018 0.04152 0.86655 D144 0.94379 -0.00007 0.00000 -0.02723 -0.02702 0.91677 D145 -3.10457 0.00035 0.00000 0.01495 0.01472 -3.08985 D146 -0.28298 -0.00021 0.00000 -0.01964 -0.02003 -0.30301 D147 -0.08057 -0.00055 0.00000 -0.03241 -0.03210 -0.11266 D148 3.07246 -0.00067 0.00000 -0.03267 -0.03215 3.04031 D149 0.92370 0.00001 0.00000 0.02471 0.02416 0.94786 D150 0.45381 0.00011 0.00000 0.08904 0.08693 0.54074 D151 2.27965 0.00032 0.00000 0.01504 0.01441 2.29407 D152 -1.33450 -0.00002 0.00000 0.04905 0.04860 -1.28590 D153 1.29673 -0.00024 0.00000 0.03027 0.02957 1.32630 D154 0.82684 -0.00015 0.00000 0.09460 0.09234 0.91918 D155 2.65268 0.00007 0.00000 0.02060 0.01982 2.67250 D156 -0.96147 -0.00027 0.00000 0.05461 0.05401 -0.90746 D157 0.32478 -0.00003 0.00000 0.06523 0.06743 0.39221 D158 -0.14511 0.00007 0.00000 0.12957 0.13020 -0.01491 D159 1.68073 0.00028 0.00000 0.05557 0.05769 1.73841 D160 -1.93342 -0.00006 0.00000 0.08958 0.09187 -1.84155 D161 -1.35942 -0.00017 0.00000 0.01709 0.01701 -1.34242 D162 -1.82932 -0.00007 0.00000 0.08143 0.07977 -1.74954 D163 -0.00348 0.00014 0.00000 0.00743 0.00726 0.00378 D164 2.66556 -0.00020 0.00000 0.04144 0.04145 2.70701 D165 2.12793 0.00049 0.00000 0.05605 0.05607 2.18400 D166 1.65804 0.00058 0.00000 0.12039 0.11884 1.77687 D167 -2.79931 0.00080 0.00000 0.04639 0.04632 -2.75299 D168 -0.13027 0.00046 0.00000 0.08040 0.08051 -0.04976 D169 1.92625 -0.00041 0.00000 -0.05090 -0.05147 1.87478 D170 -1.17582 -0.00044 0.00000 -0.06538 -0.06606 -1.24188 D171 0.84188 -0.00036 0.00000 -0.04143 -0.04112 0.80076 D172 -2.26020 -0.00040 0.00000 -0.05591 -0.05571 -2.31590 D173 1.51646 -0.00077 0.00000 -0.06405 -0.06387 1.45260 D174 -1.58561 -0.00081 0.00000 -0.07853 -0.07845 -1.66406 D175 2.33810 -0.00063 0.00000 -0.06708 -0.06758 2.27052 D176 -0.76397 -0.00067 0.00000 -0.08156 -0.08216 -0.84614 D177 -0.04511 -0.00047 0.00000 -0.02671 -0.02626 -0.07137 D178 3.13600 -0.00051 0.00000 -0.04119 -0.04084 3.09515 D179 -2.75256 -0.00032 0.00000 -0.05690 -0.05659 -2.80915 D180 0.42855 -0.00036 0.00000 -0.07138 -0.07117 0.35738 D181 0.07896 0.00061 0.00000 0.03679 0.03631 0.11528 D182 -3.09841 0.00066 0.00000 0.05019 0.04970 -3.04871 Item Value Threshold Converged? Maximum Force 0.020734 0.000450 NO RMS Force 0.001720 0.000300 NO Maximum Displacement 0.162657 0.001800 NO RMS Displacement 0.028884 0.001200 NO Predicted change in Energy=-2.100963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772727 -0.267739 -0.421820 2 6 0 -0.348833 0.140762 -0.072462 3 6 0 -1.985838 2.277080 -0.466526 4 6 0 -2.728439 0.956960 -0.551346 5 1 0 -1.721181 -0.777340 -1.378100 6 1 0 -2.154193 -0.981208 0.296522 7 1 0 -3.235038 0.915487 -1.510061 8 1 0 -3.504563 0.917439 0.202997 9 6 0 0.176257 1.279025 -0.631491 10 1 0 1.238844 1.409234 -0.690509 11 6 0 -0.664471 2.368509 -0.838274 12 1 0 -0.243747 3.325955 -1.074416 13 1 0 -2.580444 3.168892 -0.462894 14 1 0 0.312996 -0.643303 0.245989 15 6 0 -0.840000 3.260277 1.902854 16 6 0 -1.649420 2.028517 1.755541 17 6 0 -0.818587 0.945018 1.903909 18 6 0 0.551734 1.455670 2.156829 19 8 0 0.483613 2.839187 2.052747 20 1 0 -2.707441 2.053865 1.888844 21 1 0 -1.093891 -0.035360 2.217294 22 8 0 -1.141633 4.404999 1.896397 23 8 0 1.576005 0.874165 2.385275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521972 0.000000 3 C 2.554118 2.720096 0.000000 4 C 1.558862 2.560866 1.517026 0.000000 5 H 1.084814 2.104980 3.198514 2.169306 0.000000 6 H 1.081929 2.157380 3.350675 2.192062 1.741671 7 H 2.173164 3.316182 2.122121 1.085124 2.274827 8 H 2.189588 3.261553 2.145556 1.083034 2.924481 9 C 2.496994 1.372544 2.387044 2.923595 2.895917 10 H 3.457455 2.124082 3.346924 3.995405 3.743747 11 C 2.889891 2.376752 1.375706 2.516895 3.362204 12 H 3.959583 3.340720 2.122393 3.472670 4.371735 13 H 3.530514 3.781811 1.071867 2.218642 4.141097 14 H 2.221995 1.074331 3.784303 3.528019 2.606436 15 C 4.326776 3.724848 2.809553 3.859349 5.276693 16 C 3.166844 2.932020 2.261094 2.763014 4.206862 17 C 2.791090 2.184843 2.959025 3.110621 3.814810 18 C 3.875912 2.740391 3.741120 4.282810 4.759013 19 O 4.568101 3.534257 3.572239 4.543277 5.450789 20 H 3.406274 3.615206 2.473521 2.675476 4.434112 21 H 2.734912 2.414355 3.653195 3.364791 3.724363 22 O 5.254226 4.763261 3.290005 4.516456 6.157503 23 O 4.516385 3.206766 4.773643 5.211415 5.268956 6 7 8 9 10 6 H 0.000000 7 H 2.833623 0.000000 8 H 2.331760 1.734132 0.000000 9 C 3.376516 3.541324 3.791510 0.000000 10 H 4.266280 4.575049 4.851817 1.072161 0.000000 11 C 3.837660 3.028264 3.354991 1.391602 2.136504 12 H 4.907232 3.866259 4.250371 2.136002 2.453422 13 H 4.240488 2.569608 2.523182 3.346553 4.211314 14 H 2.490734 4.254654 4.124502 2.117550 2.438674 15 C 4.722034 4.783538 3.934247 3.373580 3.804403 16 C 3.382600 3.796996 2.662038 3.097217 3.835198 17 C 2.842162 4.182738 3.179360 2.743999 3.343580 18 C 4.089151 5.298822 4.534390 2.819027 2.929439 19 O 4.963645 5.497507 4.797941 3.119889 3.184430 20 H 3.471778 3.623095 2.183793 3.907451 4.758338 21 H 2.389191 4.402475 3.282767 3.384739 3.997977 22 O 5.709300 5.306882 4.540277 4.230693 4.618805 23 O 4.660437 6.190434 5.529591 3.350236 3.140131 11 12 13 14 15 11 C 0.000000 12 H 1.072136 0.000000 13 H 2.110089 2.420492 0.000000 14 H 3.346951 4.220005 4.838114 0.000000 15 C 2.887879 3.037099 2.938412 4.394604 0.000000 16 C 2.795281 3.415834 2.662465 3.642588 1.481248 17 C 3.093484 3.856128 3.694796 2.559676 2.315359 18 C 3.359028 3.817290 4.428162 2.848508 2.293040 19 O 3.146051 3.247328 3.978140 3.926987 1.397045 20 H 3.421973 4.058191 2.605780 4.369980 2.223277 21 H 3.911454 4.780851 4.434014 2.496992 3.320324 22 O 3.442877 3.285767 3.027275 5.506828 1.183813 23 O 4.200483 4.614350 5.536597 2.911090 3.429773 16 17 18 19 20 16 C 0.000000 17 C 1.373415 0.000000 18 C 2.309603 1.484087 0.000000 19 O 2.301162 2.303423 1.389098 0.000000 20 H 1.066687 2.190328 3.324436 3.290352 0.000000 21 H 2.186645 1.065430 2.221465 3.283080 2.660128 22 O 2.434205 3.475038 3.410844 2.262219 2.824826 23 O 3.483168 2.443523 1.199778 2.272709 4.470575 21 22 23 21 H 0.000000 22 O 4.452195 0.000000 23 O 2.825561 4.482337 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 -2.401624 0.754179 -0.505821 2 6 0 -1.241106 1.353041 0.275818 3 6 0 -1.266115 -1.365808 0.354291 4 6 0 -2.356260 -0.803682 -0.538438 5 1 0 -3.308493 1.069937 -0.001136 6 1 0 -2.439461 1.160648 -1.507779 7 1 0 -3.308398 -1.196453 -0.196885 8 1 0 -2.227796 -1.161051 -1.552709 9 6 0 -0.806381 0.722666 1.414905 10 1 0 -0.254252 1.267857 2.154804 11 6 0 -0.826185 -0.668206 1.455373 12 1 0 -0.305089 -1.183632 2.237850 13 1 0 -1.113250 -2.426296 0.324360 14 1 0 -1.078402 2.409014 0.163405 15 6 0 1.474813 -1.146899 -0.222753 16 6 0 0.351346 -0.702146 -1.079556 17 6 0 0.327831 0.671062 -1.083180 18 6 0 1.444468 1.145933 -0.228701 19 8 0 2.029032 0.013306 0.323599 20 1 0 -0.068048 -1.356987 -1.809701 21 1 0 -0.077640 1.302961 -1.839116 22 8 0 1.892865 -2.225488 0.028823 23 8 0 1.825116 2.256327 0.019488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2376392 0.8942466 0.6717523 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 824.5084349198 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) = -605.609442341 A.U. after 14 cycles Convg = 0.3922D-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 0.001683590 0.000812281 0.000664194 2 6 -0.001852218 -0.001858831 0.000065012 3 6 0.005893952 -0.001161685 0.001073226 4 6 -0.002425629 -0.001061987 0.002273386 5 1 -0.000122777 -0.000104058 0.000045010 6 1 0.000099342 0.000226430 0.000173747 7 1 0.001818620 0.000505118 -0.000819926 8 1 -0.000071063 -0.000145004 -0.001518069 9 6 0.001332633 0.000027868 -0.000473520 10 1 -0.000017009 0.000049050 -0.000000968 11 6 -0.004487602 0.001058738 -0.000914443 12 1 0.000162972 0.000147188 0.000480739 13 1 -0.001723464 0.000808178 0.001002689 14 1 0.000231022 0.000346130 -0.000737680 15 6 0.002331178 -0.014285162 -0.000270082 16 6 -0.000695321 0.000804702 -0.003162016 17 6 -0.000380666 0.001434588 -0.000367890 18 6 0.012242785 -0.007379662 0.003123683 19 8 0.000355779 -0.001791198 -0.001242345 20 1 0.002189496 0.000300722 0.001133833 21 1 -0.000403925 0.000142773 0.000751397 22 8 -0.004190774 0.014347401 0.000406631 23 8 -0.011970919 0.006776417 -0.001686606 ------------------------------------------------------------------- Cartesian Forces: Max 0.014347401 RMS 0.003732424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014939217 RMS 0.001211788 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 34 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 --- -0.03294 -0.00415 0.00029 0.00225 0.00529 Eigenvalues --- 0.00612 0.00682 0.00736 0.00991 0.01095 Eigenvalues --- 0.01158 0.01254 0.01484 0.01595 0.01774 Eigenvalues --- 0.01951 0.01967 0.02223 0.02373 0.02420 Eigenvalues --- 0.02572 0.02787 0.03153 0.03252 0.03483 Eigenvalues --- 0.03560 0.03838 0.03983 0.04903 0.05899 Eigenvalues --- 0.06419 0.06594 0.06852 0.08392 0.09591 Eigenvalues --- 0.11706 0.12791 0.13929 0.14315 0.16719 Eigenvalues --- 0.18562 0.20509 0.21429 0.22729 0.24650 Eigenvalues --- 0.25997 0.26232 0.26909 0.27584 0.28137 Eigenvalues --- 0.28548 0.29610 0.29898 0.30319 0.37362 Eigenvalues --- 0.39882 0.40213 0.40475 0.40574 0.40660 Eigenvalues --- 0.42195 0.67653 0.80776 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R15 1 -0.30747 -0.28501 -0.21839 -0.21827 -0.18681 R25 R7 R22 D91 D164 1 -0.18186 -0.17383 -0.13618 -0.13523 -0.12429 RFO step: Lambda0=9.918522626D-05 Lambda=-4.57134839D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.01852727 RMS(Int)= 0.00103230 Iteration 2 RMS(Cart)= 0.00038212 RMS(Int)= 0.00040067 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00040067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87611 -0.00156 0.00000 -0.00966 -0.00976 2.86635 R2 2.94582 -0.00012 0.00000 0.00409 0.00418 2.95000 R3 2.05000 0.00000 0.00000 -0.00012 -0.00012 2.04988 R4 2.04455 -0.00007 0.00000 -0.00016 -0.00016 2.04439 R5 2.59373 0.00045 0.00000 -0.01360 -0.01310 2.58064 R6 2.03019 -0.00023 0.00000 -0.00020 -0.00033 2.02987 R7 5.54071 -0.00007 0.00000 0.08252 0.08214 5.62285 R8 4.12875 0.00010 0.00000 0.11654 0.11638 4.24513 R9 4.56247 0.00026 0.00000 0.11026 0.11041 4.67288 R10 2.86676 0.00038 0.00000 0.00059 0.00081 2.86758 R11 2.59971 -0.00255 0.00000 -0.03222 -0.03225 2.56745 R12 2.02554 0.00143 0.00000 0.00654 0.00656 2.03210 R13 4.27285 -0.00054 0.00000 0.01727 0.01720 4.29005 R14 5.59175 -0.00056 0.00000 0.00764 0.00760 5.59935 R15 4.67428 -0.00048 0.00000 0.03040 0.03032 4.70459 R16 2.05059 -0.00014 0.00000 -0.00065 -0.00065 2.04993 R17 2.04664 -0.00076 0.00000 -0.00239 -0.00245 2.04419 R18 5.22134 -0.00045 0.00000 0.07224 0.07240 5.29374 R19 5.03052 0.00006 0.00000 0.15125 0.15182 5.18234 R20 2.02609 -0.00001 0.00000 0.00001 0.00001 2.02610 R21 2.62975 0.00122 0.00000 0.02244 0.02242 2.65216 R22 5.18541 0.00021 0.00000 0.02178 0.02121 5.20662 R23 2.02604 0.00009 0.00000 0.00060 0.00060 2.02664 R24 5.03133 -0.00015 0.00000 0.01617 0.01639 5.04772 R25 4.83709 0.00021 0.00000 0.09149 0.09166 4.92875 R26 2.79915 -0.00137 0.00000 -0.01163 -0.01160 2.78756 R27 2.64003 0.00087 0.00000 -0.00625 -0.00633 2.63370 R28 2.23708 0.01494 0.00000 0.02780 0.02780 2.26489 R29 2.59538 -0.00011 0.00000 -0.01507 -0.01547 2.57990 R30 2.01575 -0.00164 0.00000 -0.00829 -0.00788 2.00786 R31 2.80452 -0.00046 0.00000 -0.00341 -0.00339 2.80113 R32 2.01337 0.00014 0.00000 0.00107 0.00073 2.01410 R33 2.62502 -0.00079 0.00000 0.00266 0.00260 2.62761 R34 2.26725 -0.01383 0.00000 -0.01913 -0.01913 2.24812 A1 1.96252 0.00036 0.00000 0.00633 0.00628 1.96880 A2 1.85874 -0.00016 0.00000 -0.01310 -0.01338 1.84536 A3 1.93312 -0.00007 0.00000 0.01078 0.01066 1.94378 A4 1.90175 -0.00009 0.00000 -0.01888 -0.01887 1.88289 A5 1.93595 -0.00015 0.00000 0.01555 0.01523 1.95118 A6 1.86738 0.00010 0.00000 -0.00312 -0.00291 1.86447 A7 2.07946 -0.00014 0.00000 0.00406 0.00404 2.08350 A8 2.03588 0.00009 0.00000 0.00051 0.00042 2.03630 A9 1.47156 -0.00002 0.00000 0.00967 0.00969 1.48125 A10 1.67628 -0.00001 0.00000 0.00891 0.00890 1.68518 A11 1.48008 0.00000 0.00000 0.01138 0.01137 1.49145 A12 2.08323 0.00002 0.00000 0.01054 0.01000 2.09323 A13 1.46026 -0.00012 0.00000 -0.02522 -0.02546 1.43480 A14 2.17102 -0.00006 0.00000 -0.04598 -0.04588 2.12514 A15 2.16318 0.00013 0.00000 -0.01746 -0.01721 2.14598 A16 1.42604 0.00016 0.00000 0.00093 0.00084 1.42688 A17 0.82139 0.00000 0.00000 -0.02057 -0.02026 0.80113 A18 2.10936 0.00023 0.00000 0.00349 0.00347 2.11283 A19 2.04055 -0.00013 0.00000 0.00648 0.00630 2.04685 A20 1.41633 -0.00009 0.00000 0.02043 0.02069 1.43702 A21 1.40190 0.00007 0.00000 0.02402 0.02414 1.42605 A22 2.06968 -0.00015 0.00000 -0.01446 -0.01443 2.05525 A23 1.70112 0.00046 0.00000 -0.00943 -0.00981 1.69131 A24 1.43791 0.00051 0.00000 -0.00118 -0.00154 1.43637 A25 2.14542 0.00012 0.00000 -0.01453 -0.01479 2.13063 A26 2.20268 -0.00023 0.00000 -0.00578 -0.00570 2.19697 A27 1.48070 -0.00012 0.00000 0.00577 0.00585 1.48655 A28 0.81156 -0.00026 0.00000 -0.00972 -0.00970 0.80186 A29 1.95941 -0.00030 0.00000 -0.00488 -0.00485 1.95456 A30 1.90668 0.00026 0.00000 -0.01613 -0.01832 1.88836 A31 1.93136 0.00007 0.00000 0.01673 0.01634 1.94771 A32 1.56669 -0.00010 0.00000 0.01147 0.01127 1.57796 A33 1.88724 -0.00016 0.00000 -0.02754 -0.02822 1.85902 A34 1.92155 0.00031 0.00000 0.02246 0.02251 1.94405 A35 1.85398 -0.00018 0.00000 0.00858 0.01073 1.86471 A36 2.77848 -0.00023 0.00000 -0.01896 -0.02164 2.75684 A37 2.09704 -0.00004 0.00000 0.00413 0.00476 2.10180 A38 2.06992 -0.00036 0.00000 -0.00329 -0.00340 2.06653 A39 2.08920 0.00038 0.00000 -0.00143 -0.00197 2.08723 A40 2.00971 0.00006 0.00000 -0.02321 -0.02365 1.98607 A41 1.58436 -0.00034 0.00000 -0.01548 -0.01543 1.56892 A42 2.08070 0.00009 0.00000 0.00520 0.00519 2.08589 A43 2.08954 -0.00004 0.00000 -0.00064 -0.00078 2.08875 A44 2.08840 -0.00007 0.00000 -0.00978 -0.00988 2.07853 A45 1.85224 -0.00055 0.00000 -0.00356 -0.00352 1.84872 A46 2.29740 -0.00009 0.00000 -0.00152 -0.00154 2.29586 A47 2.13347 0.00064 0.00000 0.00512 0.00510 2.13858 A48 1.07478 -0.00005 0.00000 -0.01408 -0.01394 1.06085 A49 0.93103 -0.00012 0.00000 -0.01339 -0.01318 0.91785 A50 1.24167 -0.00026 0.00000 -0.01963 -0.01948 1.22220 A51 1.48208 0.00029 0.00000 -0.01406 -0.01395 1.46813 A52 1.93372 0.00027 0.00000 0.00017 0.00001 1.93373 A53 2.13316 0.00010 0.00000 -0.00532 -0.00513 2.12804 A54 0.88801 0.00007 0.00000 -0.01520 -0.01543 0.87258 A55 1.65853 -0.00009 0.00000 -0.00222 -0.00218 1.65635 A56 0.84180 0.00034 0.00000 -0.00524 -0.00529 0.83651 A57 2.23818 0.00006 0.00000 -0.01174 -0.01172 2.22646 A58 1.59128 -0.00007 0.00000 0.00176 0.00196 1.59324 A59 1.29346 0.00027 0.00000 0.01122 0.01120 1.30466 A60 0.98739 0.00021 0.00000 -0.00798 -0.00823 0.97915 A61 2.47493 -0.00002 0.00000 -0.01282 -0.01318 2.46176 A62 1.72673 -0.00018 0.00000 -0.00396 -0.00363 1.72310 A63 0.91672 0.00039 0.00000 0.01721 0.01734 0.93407 A64 1.48848 -0.00024 0.00000 -0.00550 -0.00548 1.48300 A65 2.26458 0.00035 0.00000 0.00132 0.00144 2.26602 A66 1.31513 0.00010 0.00000 0.01371 0.01369 1.32882 A67 1.89096 0.00024 0.00000 0.00607 0.00608 1.89704 A68 2.10577 -0.00028 0.00000 0.00321 0.00322 2.10899 A69 2.22090 -0.00010 0.00000 -0.01294 -0.01302 2.20788 A70 1.07683 -0.00002 0.00000 -0.00863 -0.00869 1.06814 A71 1.65319 0.00010 0.00000 -0.00604 -0.00612 1.64707 A72 0.86062 -0.00017 0.00000 -0.00259 -0.00255 0.85807 A73 1.50561 -0.00010 0.00000 -0.01670 -0.01666 1.48894 A74 1.92395 0.00025 0.00000 -0.00279 -0.00276 1.92119 A75 2.15069 0.00016 0.00000 -0.01280 -0.01286 2.13783 A76 0.81864 0.00001 0.00000 -0.00876 -0.00879 0.80985 A77 1.59428 -0.00015 0.00000 -0.00200 -0.00201 1.59226 A78 1.34982 0.00026 0.00000 -0.00712 -0.00707 1.34276 A79 2.06857 0.00015 0.00000 0.00072 0.00061 2.06918 A80 2.32814 -0.00013 0.00000 -0.01422 -0.01425 2.31389 A81 1.48640 -0.00006 0.00000 0.00049 0.00036 1.48675 A82 1.30131 0.00013 0.00000 0.00902 0.00898 1.31029 A83 1.88129 0.00032 0.00000 0.00157 0.00162 1.88290 A84 2.21604 0.00000 0.00000 -0.00947 -0.00953 2.20651 A85 2.10027 -0.00040 0.00000 0.01255 0.01253 2.11280 A86 1.85944 -0.00057 0.00000 -0.00663 -0.00662 1.85282 A87 2.28359 0.00033 0.00000 0.00553 0.00553 2.28912 A88 2.13988 0.00024 0.00000 0.00111 0.00111 2.14099 A89 1.93339 0.00051 0.00000 0.00235 0.00224 1.93563 D1 -0.66191 0.00009 0.00000 0.01258 0.01269 -0.64923 D2 2.91227 0.00013 0.00000 -0.02650 -0.02638 2.88589 D3 0.72541 -0.00003 0.00000 -0.01193 -0.01210 0.71331 D4 1.13732 -0.00004 0.00000 -0.02184 -0.02186 1.11546 D5 1.55070 -0.00003 0.00000 -0.03351 -0.03329 1.51741 D6 1.41984 0.00008 0.00000 -0.01528 -0.01523 1.40461 D7 -1.28917 0.00012 0.00000 -0.05436 -0.05430 -1.34347 D8 2.80716 -0.00004 0.00000 -0.03979 -0.04002 2.76715 D9 -3.06411 -0.00005 0.00000 -0.04970 -0.04978 -3.11389 D10 -2.65073 -0.00003 0.00000 -0.06137 -0.06121 -2.71194 D11 -2.83892 0.00007 0.00000 -0.02085 -0.02087 -2.85979 D12 0.73526 0.00011 0.00000 -0.05993 -0.05994 0.67532 D13 -1.45160 -0.00005 0.00000 -0.04536 -0.04566 -1.49725 D14 -1.03968 -0.00006 0.00000 -0.05527 -0.05542 -1.09511 D15 -0.62631 -0.00005 0.00000 -0.06694 -0.06685 -0.69316 D16 0.12156 -0.00005 0.00000 0.00192 0.00191 0.12347 D17 2.21492 -0.00026 0.00000 -0.04662 -0.04783 2.16709 D18 -2.03302 -0.00028 0.00000 -0.03612 -0.03644 -2.06946 D19 -0.77619 -0.00003 0.00000 0.01127 0.01158 -0.76461 D20 -1.93492 -0.00001 0.00000 0.02658 0.02677 -1.90815 D21 0.15844 -0.00023 0.00000 -0.02197 -0.02298 0.13547 D22 2.19369 -0.00025 0.00000 -0.01147 -0.01159 2.18210 D23 -2.83266 0.00000 0.00000 0.03592 0.03643 -2.79623 D24 2.29701 0.00001 0.00000 0.03278 0.03308 2.33009 D25 -1.89281 -0.00020 0.00000 -0.01577 -0.01667 -1.90948 D26 0.14243 -0.00022 0.00000 -0.00527 -0.00528 0.13716 D27 1.39927 0.00002 0.00000 0.04212 0.04274 1.44201 D28 -2.76588 0.00001 0.00000 -0.02654 -0.02662 -2.79250 D29 0.62406 0.00005 0.00000 -0.02367 -0.02360 0.60046 D30 -0.06868 -0.00002 0.00000 0.01105 0.01130 -0.05739 D31 -2.96193 0.00002 0.00000 0.01393 0.01432 -2.94761 D32 2.12345 0.00007 0.00000 -0.02216 -0.02195 2.10150 D33 -0.76979 0.00011 0.00000 -0.01928 -0.01893 -0.78873 D34 1.68766 0.00017 0.00000 -0.01143 -0.01170 1.67595 D35 -1.20559 0.00022 0.00000 -0.00855 -0.00868 -1.21427 D36 -1.11856 -0.00018 0.00000 0.01430 0.01441 -1.10415 D37 -0.44586 0.00002 0.00000 0.00886 0.00890 -0.43696 D38 -0.15827 0.00002 0.00000 0.00583 0.00565 -0.15262 D39 -1.14186 -0.00007 0.00000 0.01174 0.01177 -1.13009 D40 -2.59027 0.00012 0.00000 0.02323 0.02320 -2.56707 D41 0.06477 0.00023 0.00000 0.02041 0.02047 0.08523 D42 0.97985 -0.00029 0.00000 0.02119 0.02126 1.00111 D43 1.65255 -0.00009 0.00000 0.01575 0.01575 1.66830 D44 1.94015 -0.00010 0.00000 0.01271 0.01250 1.95265 D45 0.95655 -0.00018 0.00000 0.01863 0.01862 0.97517 D46 -0.49186 0.00000 0.00000 0.03012 0.03005 -0.46181 D47 2.16318 0.00012 0.00000 0.02729 0.02732 2.19050 D48 3.09742 -0.00031 0.00000 0.01118 0.01143 3.10885 D49 -2.51307 -0.00011 0.00000 0.00574 0.00592 -2.50715 D50 -2.22548 -0.00012 0.00000 0.00270 0.00267 -2.22280 D51 3.07412 -0.00020 0.00000 0.00862 0.00879 3.08290 D52 1.62571 -0.00002 0.00000 0.02011 0.02022 1.64593 D53 -2.00244 0.00009 0.00000 0.01728 0.01749 -1.98496 D54 -2.65764 -0.00019 0.00000 0.00627 0.00650 -2.65114 D55 -1.98495 0.00001 0.00000 0.00083 0.00099 -1.98395 D56 -1.69735 0.00000 0.00000 -0.00220 -0.00226 -1.69961 D57 -2.68094 -0.00008 0.00000 0.00371 0.00386 -2.67708 D58 2.15383 0.00010 0.00000 0.01520 0.01529 2.16912 D59 -1.47432 0.00021 0.00000 0.01238 0.01256 -1.46176 D60 -1.11909 -0.00012 0.00000 0.00947 0.00963 -1.10945 D61 -3.04712 -0.00036 0.00000 0.00840 0.00838 -3.03874 D62 0.46931 0.00043 0.00000 -0.00595 -0.00593 0.46338 D63 -1.63532 0.00040 0.00000 0.03563 0.03754 -1.59778 D64 2.62938 0.00053 0.00000 0.02879 0.02894 2.65832 D65 -3.05312 0.00028 0.00000 -0.02198 -0.02227 -3.07539 D66 1.12543 0.00024 0.00000 0.01960 0.02120 1.14663 D67 -0.89306 0.00038 0.00000 0.01276 0.01260 -0.88046 D68 -0.84959 -0.00005 0.00000 -0.01685 -0.01659 -0.86618 D69 -2.95422 -0.00008 0.00000 0.02473 0.02688 -2.92735 D70 1.31047 0.00005 0.00000 0.01788 0.01828 1.32875 D71 -1.67240 0.00021 0.00000 -0.00387 -0.00387 -1.67627 D72 2.50615 0.00018 0.00000 0.03771 0.03960 2.54575 D73 0.48767 0.00031 0.00000 0.03086 0.03100 0.51866 D74 -0.57789 -0.00018 0.00000 -0.00341 -0.00335 -0.58123 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D129 2.71894 -0.00029 0.00000 -0.01619 -0.01622 2.70272 D130 -0.01762 -0.00027 0.00000 -0.00352 -0.00355 -0.02117 D131 -1.90146 -0.00062 0.00000 -0.00593 -0.00603 -1.90749 D132 2.32494 -0.00030 0.00000 -0.01671 -0.01683 2.30811 D133 -0.76792 -0.00001 0.00000 -0.01251 -0.01240 -0.78032 D134 -1.84074 0.00011 0.00000 0.00350 0.00343 -1.83731 D135 -1.79910 -0.00004 0.00000 0.00409 0.00395 -1.79515 D136 -2.26216 0.00009 0.00000 0.02315 0.02271 -2.23945 D137 -2.21195 -0.00020 0.00000 0.00483 0.00481 -2.20714 D138 0.06462 0.00012 0.00000 0.00529 0.00539 0.07000 D139 2.85146 -0.00024 0.00000 -0.00702 -0.00704 2.84442 D140 2.36079 0.00008 0.00000 -0.00832 -0.00815 2.35264 D141 1.28797 0.00020 0.00000 0.00769 0.00767 1.29565 D142 1.32961 0.00005 0.00000 0.00827 0.00819 1.33781 D143 0.86655 0.00018 0.00000 0.02734 0.02695 0.89351 D144 0.91677 -0.00010 0.00000 0.00902 0.00905 0.92582 D145 -3.08985 0.00022 0.00000 0.00948 0.00963 -3.08022 D146 -0.30301 -0.00014 0.00000 -0.00283 -0.00280 -0.30580 D147 -0.11266 -0.00036 0.00000 -0.00319 -0.00323 -0.11590 D148 3.04031 -0.00044 0.00000 -0.00683 -0.00695 3.03336 D149 0.94786 -0.00003 0.00000 -0.00710 -0.00711 0.94075 D150 0.54074 0.00000 0.00000 -0.01052 -0.01035 0.53039 D151 2.29407 0.00019 0.00000 -0.01531 -0.01529 2.27878 D152 -1.28590 -0.00009 0.00000 -0.00030 -0.00026 -1.28615 D153 1.32630 -0.00012 0.00000 -0.01355 -0.01376 1.31254 D154 0.91918 -0.00010 0.00000 -0.01696 -0.01700 0.90217 D155 2.67250 0.00009 0.00000 -0.02176 -0.02194 2.65057 D156 -0.90746 -0.00019 0.00000 -0.00674 -0.00691 -0.91437 D157 0.39221 -0.00009 0.00000 0.00155 0.00150 0.39371 D158 -0.01491 -0.00007 0.00000 -0.00187 -0.00174 -0.01665 D159 1.73841 0.00012 0.00000 -0.00667 -0.00667 1.73174 D160 -1.84155 -0.00016 0.00000 0.00835 0.00836 -1.83319 D161 -1.34242 -0.00014 0.00000 0.00309 0.00295 -1.33947 D162 -1.74954 -0.00011 0.00000 -0.00033 -0.00029 -1.74983 D163 0.00378 0.00007 0.00000 -0.00513 -0.00522 -0.00144 D164 2.70701 -0.00020 0.00000 0.00989 0.00981 2.71681 D165 2.18400 0.00029 0.00000 0.01179 0.01166 2.19566 D166 1.77687 0.00032 0.00000 0.00838 0.00842 1.78530 D167 -2.75299 0.00050 0.00000 0.00358 0.00349 -2.74950 D168 -0.04976 0.00023 0.00000 0.01859 0.01852 -0.03124 D169 1.87478 -0.00022 0.00000 -0.00507 -0.00519 1.86959 D170 -1.24188 -0.00017 0.00000 -0.00570 -0.00576 -1.24764 D171 0.80076 -0.00022 0.00000 0.00614 0.00611 0.80686 D172 -2.31590 -0.00016 0.00000 0.00552 0.00553 -2.31037 D173 1.45260 -0.00043 0.00000 -0.00144 -0.00144 1.45116 D174 -1.66406 -0.00038 0.00000 -0.00206 -0.00201 -1.66607 D175 2.27052 -0.00038 0.00000 -0.01124 -0.01129 2.25923 D176 -0.84614 -0.00032 0.00000 -0.01187 -0.01186 -0.85800 D177 -0.07137 -0.00028 0.00000 0.00346 0.00349 -0.06789 D178 3.09515 -0.00023 0.00000 0.00284 0.00291 3.09807 D179 -2.80915 -0.00013 0.00000 -0.00404 -0.00419 -2.81334 D180 0.35738 -0.00008 0.00000 -0.00467 -0.00477 0.35261 D181 0.11528 0.00038 0.00000 -0.00001 0.00001 0.11528 D182 -3.04871 0.00034 0.00000 0.00064 0.00061 -3.04809 Item Value Threshold Converged? Maximum Force 0.014939 0.000450 NO RMS Force 0.001212 0.000300 NO Maximum Displacement 0.100175 0.001800 NO RMS Displacement 0.018630 0.001200 NO Predicted change in Energy=-1.558692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776634 -0.280319 -0.441281 2 6 0 -0.354406 0.116971 -0.094676 3 6 0 -1.990912 2.262782 -0.455260 4 6 0 -2.737414 0.945139 -0.551307 5 1 0 -1.721348 -0.748955 -1.418014 6 1 0 -2.155277 -1.027366 0.243511 7 1 0 -3.201785 0.924560 -1.531450 8 1 0 -3.536832 0.890797 0.175421 9 6 0 0.168928 1.262221 -0.623283 10 1 0 1.230707 1.405064 -0.665268 11 6 0 -0.686035 2.357393 -0.821649 12 1 0 -0.260889 3.320137 -1.027877 13 1 0 -2.578472 3.163404 -0.458155 14 1 0 0.299501 -0.669453 0.233591 15 6 0 -0.825160 3.274308 1.894186 16 6 0 -1.632844 2.045639 1.775979 17 6 0 -0.812510 0.965874 1.934103 18 6 0 0.563530 1.468802 2.159436 19 8 0 0.495757 2.851777 2.032155 20 1 0 -2.684198 2.068277 1.927900 21 1 0 -1.102420 -0.006938 2.258997 22 8 0 -1.133059 4.432501 1.878351 23 8 0 1.580776 0.893476 2.381888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516808 0.000000 3 C 2.552150 2.722623 0.000000 4 C 1.561073 2.563806 1.517456 0.000000 5 H 1.084750 2.090354 3.173345 2.157203 0.000000 6 H 1.081846 2.160328 3.367547 2.204857 1.739676 7 H 2.161308 3.289997 2.101246 1.084778 2.237233 8 H 2.202301 3.286274 2.161011 1.081737 2.919555 9 C 2.489531 1.365614 2.386265 2.924474 2.872206 10 H 3.454676 2.120694 3.340451 3.996312 3.731092 11 C 2.879515 2.378646 1.358638 2.505135 3.328200 12 H 3.950298 3.337646 2.106862 3.464233 4.340813 13 H 3.535881 3.789372 1.075340 2.225902 4.118561 14 H 2.217479 1.074158 3.783980 3.527864 2.611120 15 C 4.358335 3.761111 2.811060 3.881002 5.287765 16 C 3.216676 2.975486 2.270197 2.801328 4.244900 17 C 2.850435 2.246428 2.963048 3.143715 3.873410 18 C 3.911460 2.784075 3.740616 4.303322 4.789286 19 O 4.592567 3.567261 3.566185 4.556637 5.457516 20 H 3.457253 3.650526 2.489564 2.722267 4.478729 21 H 2.796570 2.472782 3.648045 3.387840 3.801850 22 O 5.292028 4.808632 3.299899 4.543005 6.169246 23 O 4.540956 3.237477 4.762495 5.220447 5.295361 6 7 8 9 10 6 H 0.000000 7 H 2.838252 0.000000 8 H 2.364885 1.739771 0.000000 9 C 3.375718 3.507205 3.809008 0.000000 10 H 4.267023 4.541821 4.868332 1.072167 0.000000 11 C 3.840551 2.980910 3.357394 1.403464 2.145993 12 H 4.909778 3.826388 4.252225 2.140901 2.454353 13 H 4.270127 2.559864 2.546491 3.345141 4.200536 14 H 2.480753 4.232640 4.141885 2.117226 2.445141 15 C 4.795658 4.785879 3.998555 3.372588 3.777760 16 C 3.473436 3.828509 2.742375 3.101062 3.817061 17 C 2.938388 4.209559 3.243536 2.755224 3.335319 18 C 4.158550 5.300606 4.591664 2.818140 2.903127 19 O 5.027423 5.485003 4.853316 3.112050 3.147892 20 H 3.563696 3.680093 2.276978 3.911341 4.742453 21 H 2.492381 4.431986 3.327699 3.396266 3.998570 22 O 5.790318 5.311499 4.606709 4.243114 4.606817 23 O 4.713850 6.179649 5.573008 3.340709 3.109571 11 12 13 14 15 11 C 0.000000 12 H 1.072453 0.000000 13 H 2.088804 2.391723 0.000000 14 H 3.353596 4.221631 4.842730 0.000000 15 C 2.869817 2.976399 2.935968 4.424442 0.000000 16 C 2.782321 3.371678 2.671136 3.672144 1.475111 17 C 3.089739 3.823632 3.697385 2.608180 2.308814 18 C 3.352294 3.777045 4.426695 2.889762 2.293178 19 O 3.128138 3.186796 3.968582 3.958839 1.393696 20 H 3.411197 4.021964 2.627497 4.389568 2.216229 21 H 3.905613 4.751962 4.428624 2.550799 3.313085 22 O 3.434517 3.231748 3.026399 5.548640 1.198526 23 O 4.188571 4.572407 5.524288 2.949507 3.419757 16 17 18 19 20 16 C 0.000000 17 C 1.365227 0.000000 18 C 2.303006 1.482295 0.000000 19 O 2.290508 2.297348 1.390472 0.000000 20 H 1.062515 2.172222 3.310697 3.276714 0.000000 21 H 2.174334 1.065817 2.227804 3.282968 2.630240 22 O 2.440774 3.481863 3.426505 2.274948 2.828081 23 O 3.467269 2.435892 1.189653 2.265948 4.447051 21 22 23 21 H 0.000000 22 O 4.455834 0.000000 23 O 2.832912 4.488112 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 -2.438675 0.725694 -0.489329 2 6 0 -1.291146 1.348664 0.282547 3 6 0 -1.248047 -1.372963 0.342246 4 6 0 -2.359530 -0.832604 -0.538260 5 1 0 -3.338722 0.996642 0.052135 6 1 0 -2.527233 1.154637 -1.478549 7 1 0 -3.287615 -1.231486 -0.142917 8 1 0 -2.269961 -1.195016 -1.553538 9 6 0 -0.817114 0.722371 1.399664 10 1 0 -0.250784 1.267592 2.128737 11 6 0 -0.814901 -0.680802 1.428153 12 1 0 -0.256285 -1.185949 2.191651 13 1 0 -1.076740 -2.434411 0.323890 14 1 0 -1.142438 2.404976 0.156422 15 6 0 1.496608 -1.126960 -0.213102 16 6 0 0.385129 -0.696221 -1.082027 17 6 0 0.345497 0.668340 -1.097670 18 6 0 1.439294 1.165443 -0.229514 19 8 0 2.026636 0.039159 0.336104 20 1 0 -0.013815 -1.348616 -1.819700 21 1 0 -0.068323 1.280658 -1.865646 22 8 0 1.928703 -2.214863 0.044243 23 8 0 1.800814 2.271353 0.018561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2404793 0.8876066 0.6662827 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 823.4560039537 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) = -605.609427563 A.U. after 14 cycles Convg = 0.7899D-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 -0.000055271 0.000811785 -0.000391196 2 6 0.001941108 -0.001518745 -0.002725016 3 6 -0.006493117 0.003199941 -0.003651329 4 6 0.001371943 0.000069095 -0.000203931 5 1 -0.000174100 -0.001659518 0.000390552 6 1 -0.000168447 0.001486145 0.001370304 7 1 -0.001005947 -0.000152596 0.000335973 8 1 0.000557394 0.000551156 0.000261449 9 6 -0.001169015 0.000154193 0.000089589 10 1 -0.000138259 0.000054383 0.000044565 11 6 0.008941218 0.000132487 -0.001384954 12 1 0.000085006 -0.000067802 -0.000406896 13 1 -0.001973172 -0.002021960 0.002478141 14 1 0.000728174 0.000669555 -0.000788499 15 6 -0.001913995 0.012112399 -0.001158840 16 6 -0.001200045 -0.004208499 0.003260502 17 6 -0.004072976 0.002644985 0.005649490 18 6 -0.002434295 -0.001281319 -0.002307175 19 8 0.001245700 0.002659782 -0.000953919 20 1 -0.001924874 0.000952456 -0.001083550 21 1 0.000986555 -0.000639007 -0.001663529 22 8 0.003475204 -0.012476581 0.000645640 23 8 0.003391212 -0.001472335 0.002192629 ------------------------------------------------------------------- Cartesian Forces: Max 0.012476581 RMS 0.003059934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012958025 RMS 0.000960973 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 34 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 --- -0.03593 -0.00084 0.00137 0.00345 0.00533 Eigenvalues --- 0.00618 0.00682 0.00739 0.01036 0.01107 Eigenvalues --- 0.01161 0.01308 0.01493 0.01591 0.01820 Eigenvalues --- 0.01947 0.01968 0.02251 0.02372 0.02419 Eigenvalues --- 0.02573 0.02791 0.03156 0.03254 0.03487 Eigenvalues --- 0.03562 0.03838 0.03977 0.04870 0.05923 Eigenvalues --- 0.06364 0.06603 0.06854 0.08411 0.09564 Eigenvalues --- 0.11681 0.12688 0.13908 0.14315 0.16701 Eigenvalues --- 0.18616 0.20507 0.21454 0.22736 0.24683 Eigenvalues --- 0.26004 0.26247 0.26964 0.27824 0.28225 Eigenvalues --- 0.28657 0.29616 0.29914 0.30278 0.37350 Eigenvalues --- 0.39882 0.40213 0.40476 0.40574 0.40660 Eigenvalues --- 0.42178 0.68052 0.81608 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R15 1 -0.32034 -0.31100 -0.23780 -0.22500 -0.20367 R7 R25 R9 R22 D91 1 -0.19835 -0.19760 -0.14797 -0.12984 -0.12622 RFO step: Lambda0=2.434896863D-04 Lambda=-1.78620334D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.03236276 RMS(Int)= 0.00104669 Iteration 2 RMS(Cart)= 0.00089339 RMS(Int)= 0.00058116 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00058116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86635 0.00053 0.00000 0.00110 0.00169 2.86805 R2 2.95000 0.00036 0.00000 -0.00424 -0.00355 2.94646 R3 2.04988 0.00036 0.00000 -0.00006 -0.00006 2.04982 R4 2.04439 -0.00010 0.00000 -0.00062 -0.00062 2.04377 R5 2.58064 0.00037 0.00000 0.00270 0.00329 2.58393 R6 2.02987 -0.00063 0.00000 -0.00012 0.00054 2.03040 R7 5.62285 0.00048 0.00000 -0.01197 -0.01423 5.60862 R8 4.24513 0.00081 0.00000 0.00588 0.00519 4.25033 R9 4.67288 0.00007 0.00000 0.00394 0.00483 4.67771 R10 2.86758 -0.00007 0.00000 -0.00111 -0.00051 2.86706 R11 2.56745 0.00653 0.00000 -0.00089 -0.00065 2.56681 R12 2.03210 -0.00083 0.00000 -0.00106 -0.00102 2.03108 R13 4.29005 0.00092 0.00000 -0.08787 -0.08801 4.20204 R14 5.59935 0.00083 0.00000 -0.05057 -0.05139 5.54796 R15 4.70459 0.00051 0.00000 -0.08187 -0.08121 4.62338 R16 2.04993 0.00013 0.00000 -0.00006 -0.00006 2.04988 R17 2.04419 -0.00014 0.00000 0.00083 0.00208 2.04626 R18 5.29374 -0.00018 0.00000 -0.06752 -0.06822 5.22553 R19 5.18234 -0.00076 0.00000 -0.09750 -0.09799 5.08434 R20 2.02610 -0.00013 0.00000 0.00003 0.00003 2.02614 R21 2.65216 -0.00095 0.00000 -0.00893 -0.00839 2.64377 R22 5.20662 0.00135 0.00000 0.05963 0.05933 5.26595 R23 2.02664 0.00005 0.00000 -0.00038 -0.00038 2.02626 R24 5.04772 0.00017 0.00000 -0.10753 -0.10720 4.94051 R25 4.92875 0.00058 0.00000 0.02938 0.02986 4.95861 R26 2.78756 0.00154 0.00000 0.00843 0.00816 2.79571 R27 2.63370 0.00028 0.00000 -0.00524 -0.00454 2.62916 R28 2.26489 -0.01296 0.00000 -0.00152 -0.00152 2.26337 R29 2.57990 -0.00104 0.00000 0.00777 0.00829 2.58820 R30 2.00786 0.00136 0.00000 -0.00003 0.00017 2.00803 R31 2.80113 0.00104 0.00000 -0.00467 -0.00490 2.79623 R32 2.01410 -0.00037 0.00000 0.00032 0.00047 2.01458 R33 2.62761 0.00182 0.00000 0.00379 0.00442 2.63203 R34 2.24812 0.00402 0.00000 0.00495 0.00495 2.25306 A1 1.96880 0.00055 0.00000 -0.01238 -0.01227 1.95653 A2 1.84536 -0.00021 0.00000 0.01935 0.01955 1.86490 A3 1.94378 -0.00015 0.00000 -0.00914 -0.00987 1.93391 A4 1.88289 0.00020 0.00000 0.01943 0.01965 1.90253 A5 1.95118 -0.00052 0.00000 -0.01396 -0.01461 1.93657 A6 1.86447 0.00015 0.00000 0.00071 0.00094 1.86541 A7 2.08350 0.00026 0.00000 0.01028 0.01041 2.09391 A8 2.03630 0.00035 0.00000 0.00663 0.00688 2.04318 A9 1.48125 -0.00064 0.00000 -0.01205 -0.01215 1.46910 A10 1.68518 -0.00071 0.00000 -0.04301 -0.04386 1.64133 A11 1.49145 -0.00054 0.00000 -0.06635 -0.06676 1.42470 A12 2.09323 -0.00045 0.00000 -0.01575 -0.01588 2.07736 A13 1.43480 0.00051 0.00000 -0.00409 -0.00381 1.43099 A14 2.12514 0.00009 0.00000 0.02792 0.02705 2.15219 A15 2.14598 -0.00018 0.00000 0.01722 0.01661 2.16258 A16 1.42688 0.00017 0.00000 0.03744 0.03827 1.46515 A17 0.80113 -0.00035 0.00000 0.00502 0.00531 0.80644 A18 2.11283 -0.00035 0.00000 -0.00122 -0.00087 2.11196 A19 2.04685 -0.00017 0.00000 -0.01202 -0.01220 2.03465 A20 1.43702 -0.00024 0.00000 -0.02027 -0.02078 1.41624 A21 1.42605 -0.00032 0.00000 0.02153 0.02151 1.44755 A22 2.05525 0.00084 0.00000 0.01194 0.01187 2.06712 A23 1.69131 -0.00034 0.00000 0.01471 0.01464 1.70595 A24 1.43637 -0.00030 0.00000 0.03140 0.03178 1.46815 A25 2.13063 -0.00007 0.00000 0.02051 0.01960 2.15023 A26 2.19697 -0.00045 0.00000 -0.00898 -0.00975 2.18723 A27 1.48655 -0.00052 0.00000 -0.04447 -0.04417 1.44238 A28 0.80186 0.00003 0.00000 0.01200 0.01224 0.81411 A29 1.95456 0.00004 0.00000 0.00943 0.00883 1.96338 A30 1.88836 0.00001 0.00000 0.02134 0.02173 1.91010 A31 1.94771 0.00007 0.00000 -0.01341 -0.01334 1.93437 A32 1.57796 -0.00042 0.00000 0.00745 0.00675 1.58471 A33 1.85902 0.00008 0.00000 0.01019 0.01069 1.86972 A34 1.94405 -0.00029 0.00000 -0.01706 -0.01718 1.92687 A35 1.86471 0.00010 0.00000 -0.00882 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0.11389 0.11239 1.89769 D167 -2.74950 -0.00009 0.00000 0.04885 0.04866 -2.70083 D168 -0.03124 0.00016 0.00000 0.07826 0.07833 0.04709 D169 1.86959 0.00000 0.00000 -0.04423 -0.04472 1.82487 D170 -1.24764 -0.00016 0.00000 -0.05457 -0.05516 -1.30280 D171 0.80686 -0.00014 0.00000 -0.03869 -0.03848 0.76839 D172 -2.31037 -0.00030 0.00000 -0.04903 -0.04891 -2.35928 D173 1.45116 0.00001 0.00000 -0.05720 -0.05670 1.39446 D174 -1.66607 -0.00015 0.00000 -0.06754 -0.06713 -1.73321 D175 2.25923 -0.00025 0.00000 -0.05764 -0.05862 2.20061 D176 -0.85800 -0.00041 0.00000 -0.06797 -0.06905 -0.92705 D177 -0.06789 -0.00026 0.00000 -0.02520 -0.02475 -0.09263 D178 3.09807 -0.00042 0.00000 -0.03554 -0.03518 3.06289 D179 -2.81334 -0.00058 0.00000 -0.05511 -0.05466 -2.86800 D180 0.35261 -0.00074 0.00000 -0.06545 -0.06509 0.28752 D181 0.11528 0.00016 0.00000 0.03031 0.02978 0.14507 D182 -3.04809 0.00032 0.00000 0.03964 0.03916 -3.00893 Item Value Threshold Converged? Maximum Force 0.012958 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.172647 0.001800 NO RMS Displacement 0.032545 0.001200 NO Predicted change in Energy=-1.111109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750216 -0.283471 -0.426318 2 6 0 -0.329148 0.148039 -0.113600 3 6 0 -1.997753 2.262375 -0.446236 4 6 0 -2.720278 0.931722 -0.541993 5 1 0 -1.718963 -0.802431 -1.378323 6 1 0 -2.106116 -0.994093 0.307189 7 1 0 -3.217073 0.906618 -1.505966 8 1 0 -3.502549 0.872382 0.204375 9 6 0 0.167597 1.303513 -0.650059 10 1 0 1.226282 1.461319 -0.712229 11 6 0 -0.701612 2.384260 -0.833702 12 1 0 -0.296428 3.354122 -1.045628 13 1 0 -2.612861 3.143653 -0.432444 14 1 0 0.356122 -0.617316 0.201140 15 6 0 -0.789729 3.264481 1.873590 16 6 0 -1.639523 2.060959 1.739077 17 6 0 -0.852293 0.954838 1.919670 18 6 0 0.527698 1.415515 2.189713 19 8 0 0.511767 2.799431 2.033385 20 1 0 -2.688339 2.125813 1.896890 21 1 0 -1.173638 -0.020148 2.207144 22 8 0 -1.061064 4.430791 1.848375 23 8 0 1.517119 0.813717 2.473249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517705 0.000000 3 C 2.557930 2.713909 0.000000 4 C 1.559197 2.552486 1.517185 0.000000 5 H 1.084717 2.105826 3.215516 2.170107 0.000000 6 H 1.081518 2.153867 3.344245 2.192503 1.739992 7 H 2.175689 3.294577 2.108992 1.084748 2.276285 8 H 2.191904 3.270513 2.149369 1.082837 2.913951 9 C 2.499317 1.367356 2.376909 2.913714 2.919671 10 H 3.462019 2.121891 3.332693 3.985573 3.773952 11 C 2.895224 2.378646 1.358296 2.503992 3.389191 12 H 3.965997 3.338969 2.108480 3.463629 4.405818 13 H 3.534031 3.780305 1.074802 2.217246 4.155156 14 H 2.223020 1.074442 3.775241 3.523636 2.614374 15 C 4.335906 3.724684 2.800916 3.873478 5.289442 16 C 3.193359 2.967955 2.223622 2.765229 4.233615 17 C 2.800595 2.249176 2.935854 3.090257 3.836127 18 C 3.862521 2.765128 3.747439 4.271490 4.764206 19 O 4.546537 3.513768 3.568563 4.535089 5.439607 20 H 3.475920 3.676879 2.446589 2.715700 4.499036 21 H 2.708672 2.475339 3.595762 3.294831 3.710111 22 O 5.279529 4.767285 3.293122 4.550861 6.183124 23 O 4.504086 3.247094 4.793363 5.202033 5.283822 6 7 8 9 10 6 H 0.000000 7 H 2.852097 0.000000 8 H 2.333308 1.734340 0.000000 9 C 3.371214 3.513701 3.792875 0.000000 10 H 4.262996 4.547650 4.852716 1.072186 0.000000 11 C 3.832431 2.993812 3.347929 1.399022 2.140876 12 H 4.900210 3.838275 4.242730 2.139344 2.452041 13 H 4.233768 2.553791 2.521063 3.341320 4.200898 14 H 2.493156 4.243149 4.136249 2.109423 2.431490 15 C 4.724610 4.782564 3.983442 3.336267 3.741946 16 C 3.406076 3.788334 2.690519 3.089883 3.818548 17 C 2.823207 4.162870 3.157988 2.786620 3.391738 18 C 4.035726 5.285861 4.525423 2.864703 2.985194 19 O 4.921777 5.478503 4.813889 3.091455 3.136793 20 H 3.549640 3.653139 2.258016 3.914013 4.751138 21 H 2.329788 4.338400 3.198675 3.422659 4.059199 22 O 5.735569 5.321633 4.617993 4.187081 4.539428 23 O 4.592148 6.185092 5.508929 3.437464 3.263624 11 12 13 14 15 11 C 0.000000 12 H 1.072250 0.000000 13 H 2.095366 2.405443 0.000000 14 H 3.346514 4.213380 4.833341 0.000000 15 C 2.848155 2.961961 2.942142 4.379317 0.000000 16 C 2.757425 3.351232 2.614406 3.677092 1.479429 17 C 3.105963 3.854678 3.663734 2.623982 2.310950 18 C 3.404513 3.860675 4.441315 2.848906 2.292209 19 O 3.140835 3.231281 3.995260 3.880143 1.391294 20 H 3.386741 3.986025 2.543127 4.434983 2.214007 21 H 3.905219 4.768199 4.364451 2.592456 3.323768 22 O 3.392792 3.181059 3.044164 5.495925 1.197722 23 O 4.280805 4.703733 5.561330 2.925448 3.418682 16 17 18 19 20 16 C 0.000000 17 C 1.369615 0.000000 18 C 2.305757 1.479704 0.000000 19 O 2.293470 2.296980 1.392809 0.000000 20 H 1.062604 2.177789 3.306533 3.273082 0.000000 21 H 2.183378 1.066069 2.226202 3.289500 2.644944 22 O 2.441857 3.482947 3.425283 2.273623 2.821932 23 O 3.472608 2.437310 1.192270 2.268760 4.442934 21 22 23 21 H 0.000000 22 O 4.466794 0.000000 23 O 2.829544 4.485613 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 -2.396378 0.803076 -0.466090 2 6 0 -1.251452 1.337863 0.374490 3 6 0 -1.269846 -1.373793 0.265465 4 6 0 -2.358807 -0.750911 -0.587783 5 1 0 -3.314947 1.096427 0.030686 6 1 0 -2.405443 1.267470 -1.442786 7 1 0 -3.303917 -1.162456 -0.250032 8 1 0 -2.247914 -1.053643 -1.621510 9 6 0 -0.811270 0.630208 1.458523 10 1 0 -0.249295 1.116099 2.231618 11 6 0 -0.838472 -0.767397 1.401761 12 1 0 -0.305494 -1.333587 2.140058 13 1 0 -1.129119 -2.434728 0.166410 14 1 0 -1.066195 2.395363 0.332065 15 6 0 1.478386 -1.126543 -0.215387 16 6 0 0.361563 -0.685230 -1.079481 17 6 0 0.333128 0.684088 -1.081694 18 6 0 1.441735 1.165339 -0.227931 19 8 0 2.009868 0.030375 0.345653 20 1 0 -0.016973 -1.328859 -1.835508 21 1 0 -0.106914 1.314511 -1.820228 22 8 0 1.904307 -2.218752 0.029987 23 8 0 1.837662 2.266276 0.001608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2372291 0.8926256 0.6709223 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 824.4858496941 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) = -605.609884610 A.U. after 14 cycles Convg = 0.6373D-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 0.000121717 0.001567925 0.000368221 2 6 0.002314554 -0.002012060 -0.001008554 3 6 -0.010648857 0.002098356 0.000079683 4 6 -0.002512909 -0.000314391 0.001519440 5 1 0.000167603 0.000003691 -0.000189206 6 1 0.000048445 0.000044852 0.000068650 7 1 0.001163548 -0.000738656 -0.000735278 8 1 0.000227180 0.000110879 -0.000580246 9 6 -0.000571963 0.000305211 -0.000129774 10 1 -0.000074141 -0.000234786 0.000172654 11 6 0.011345946 0.000689383 -0.002694704 12 1 0.000101687 0.000025913 -0.000363680 13 1 -0.000996594 -0.000973146 0.000973213 14 1 -0.000686268 -0.000292183 -0.000284146 15 6 -0.002039524 0.010227306 -0.001064521 16 6 0.000071607 -0.002939068 0.003144136 17 6 -0.001349501 0.002453449 0.001249974 18 6 0.001229762 -0.003051805 -0.000639411 19 8 0.001254493 0.002174886 0.000027955 20 1 -0.002192730 0.000265029 -0.000915139 21 1 0.000822812 0.001045410 0.000320217 22 8 0.002762755 -0.011173367 0.000607849 23 8 -0.000559622 0.000717171 0.000072666 ------------------------------------------------------------------- Cartesian Forces: Max 0.011345946 RMS 0.002898692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011519010 RMS 0.000926680 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 23 24 28 33 34 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 --- -0.03318 -0.00303 0.00213 0.00374 0.00531 Eigenvalues --- 0.00573 0.00656 0.00750 0.00974 0.01103 Eigenvalues --- 0.01172 0.01262 0.01486 0.01588 0.01864 Eigenvalues --- 0.01941 0.01964 0.02239 0.02337 0.02417 Eigenvalues --- 0.02557 0.02781 0.03144 0.03205 0.03483 Eigenvalues --- 0.03549 0.03840 0.03958 0.04886 0.05955 Eigenvalues --- 0.06349 0.06589 0.06803 0.08447 0.09549 Eigenvalues --- 0.11657 0.12672 0.13822 0.14293 0.16667 Eigenvalues --- 0.18713 0.20462 0.21395 0.22696 0.24582 Eigenvalues --- 0.25813 0.26131 0.26847 0.27812 0.28216 Eigenvalues --- 0.29214 0.29550 0.30088 0.30513 0.37345 Eigenvalues --- 0.39883 0.40212 0.40479 0.40576 0.40660 Eigenvalues --- 0.41915 0.69072 0.81756 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R25 1 -0.32245 -0.31147 -0.24443 -0.22817 -0.20386 R7 R15 R9 R22 R18 1 -0.20114 -0.19883 -0.14866 -0.13371 -0.12324 RFO step: Lambda0=5.561378354D-05 Lambda=-3.03339752D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02989754 RMS(Int)= 0.00105132 Iteration 2 RMS(Cart)= 0.00096699 RMS(Int)= 0.00039825 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00039824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86805 0.00027 0.00000 -0.00511 -0.00465 2.86340 R2 2.94646 0.00040 0.00000 -0.00331 -0.00261 2.94384 R3 2.04982 0.00017 0.00000 0.00019 0.00019 2.05000 R4 2.04377 0.00000 0.00000 0.00074 0.00074 2.04451 R5 2.58393 0.00076 0.00000 0.00554 0.00580 2.58973 R6 2.03040 -0.00070 0.00000 -0.00330 -0.00304 2.02736 R7 5.60862 0.00058 0.00000 0.00261 0.00138 5.61001 R8 4.25033 0.00045 0.00000 -0.02152 -0.02167 4.22865 R9 4.67771 -0.00013 0.00000 -0.04179 -0.04116 4.63655 R10 2.86706 0.00013 0.00000 0.00228 0.00206 2.86913 R11 2.56681 0.00873 0.00000 0.06226 0.06224 2.62905 R12 2.03108 -0.00070 0.00000 -0.00169 -0.00164 2.02944 R13 4.20204 0.00062 0.00000 -0.01794 -0.01743 4.18461 R14 5.54796 0.00069 0.00000 -0.02365 -0.02395 5.52401 R15 4.62338 0.00026 0.00000 -0.05935 -0.05938 4.56401 R16 2.04988 0.00014 0.00000 0.00039 0.00039 2.05026 R17 2.04626 -0.00041 0.00000 0.00108 0.00200 2.04826 R18 5.22553 0.00008 0.00000 -0.02589 -0.02673 5.19879 R19 5.08434 0.00016 0.00000 -0.09742 -0.09779 4.98655 R20 2.02614 -0.00012 0.00000 0.00009 0.00009 2.02623 R21 2.64377 -0.00105 0.00000 -0.00723 -0.00710 2.63666 R22 5.26595 0.00127 0.00000 -0.02363 -0.02325 5.24270 R23 2.02626 0.00013 0.00000 0.00030 0.00030 2.02656 R24 4.94051 0.00054 0.00000 0.04043 0.04054 4.98105 R25 4.95861 0.00041 0.00000 -0.01653 -0.01649 4.94212 R26 2.79571 0.00069 0.00000 0.00779 0.00749 2.80320 R27 2.62916 0.00053 0.00000 0.00414 0.00448 2.63364 R28 2.26337 -0.01152 0.00000 -0.02498 -0.02498 2.23839 R29 2.58820 -0.00087 0.00000 -0.00257 -0.00265 2.58555 R30 2.00803 0.00175 0.00000 0.01408 0.01442 2.02245 R31 2.79623 0.00064 0.00000 0.00449 0.00447 2.80070 R32 2.01458 -0.00084 0.00000 -0.01049 -0.01063 2.00395 R33 2.63203 0.00140 0.00000 0.01705 0.01755 2.64957 R34 2.25306 -0.00081 0.00000 -0.01543 -0.01543 2.23764 A1 1.95653 0.00099 0.00000 0.01832 0.01699 1.97352 A2 1.86490 -0.00045 0.00000 -0.00558 -0.00463 1.86027 A3 1.93391 -0.00026 0.00000 -0.00645 -0.00655 1.92736 A4 1.90253 -0.00009 0.00000 -0.00585 -0.00546 1.89707 A5 1.93657 -0.00045 0.00000 -0.00390 -0.00342 1.93315 A6 1.86541 0.00024 0.00000 0.00262 0.00231 1.86771 A7 2.09391 0.00023 0.00000 -0.01424 -0.01425 2.07966 A8 2.04318 0.00031 0.00000 -0.00245 -0.00202 2.04116 A9 1.46910 -0.00068 0.00000 0.01520 0.01434 1.48344 A10 1.64133 -0.00057 0.00000 0.00837 0.00763 1.64895 A11 1.42470 -0.00031 0.00000 -0.00580 -0.00633 1.41837 A12 2.07736 -0.00047 0.00000 0.01368 0.01346 2.09081 A13 1.43099 0.00064 0.00000 -0.01248 -0.01220 1.41879 A14 2.15219 0.00001 0.00000 -0.00145 -0.00195 2.15024 A15 2.16258 -0.00004 0.00000 -0.00070 -0.00060 2.16199 A16 1.46515 0.00027 0.00000 0.01365 0.01399 1.47914 A17 0.80644 -0.00047 0.00000 -0.00445 -0.00449 0.80194 A18 2.11196 -0.00054 0.00000 -0.00132 -0.00155 2.11041 A19 2.03465 0.00014 0.00000 0.01471 0.01482 2.04947 A20 1.41624 -0.00011 0.00000 -0.02088 -0.02127 1.39497 A21 1.44755 -0.00014 0.00000 0.00479 0.00470 1.45226 A22 2.06712 0.00058 0.00000 -0.01543 -0.01529 2.05183 A23 1.70595 -0.00047 0.00000 -0.02146 -0.02143 1.68452 A24 1.46815 -0.00050 0.00000 -0.00858 -0.00840 1.45975 A25 2.15023 -0.00008 0.00000 -0.01417 -0.01431 2.13592 A26 2.18723 -0.00008 0.00000 0.03590 0.03600 2.22323 A27 1.44238 -0.00018 0.00000 0.02103 0.02111 1.46349 A28 0.81411 0.00018 0.00000 0.00913 0.00925 0.82336 A29 1.96338 -0.00016 0.00000 -0.00814 -0.00897 1.95441 A30 1.91010 -0.00018 0.00000 0.00049 0.00120 1.91129 A31 1.93437 0.00017 0.00000 0.00715 0.00721 1.94158 A32 1.58471 -0.00057 0.00000 0.02544 0.02447 1.60918 A33 1.86972 0.00034 0.00000 0.01048 0.01161 1.88133 A34 1.92687 -0.00016 0.00000 -0.00879 -0.00883 1.91804 A35 1.85501 0.00000 0.00000 -0.00056 -0.00156 1.85345 A36 2.74276 0.00075 0.00000 -0.01127 -0.01212 2.73063 A37 2.10115 0.00006 0.00000 0.00220 0.00245 2.10360 A38 2.06984 0.00095 0.00000 0.00048 0.00020 2.07004 A39 2.08537 -0.00100 0.00000 -0.00403 -0.00403 2.08134 A40 2.01892 0.00013 0.00000 -0.00527 -0.00505 2.01386 A41 1.56111 0.00072 0.00000 0.00147 0.00136 1.56247 A42 2.07842 -0.00132 0.00000 0.00288 0.00262 2.08105 A43 2.09224 0.00078 0.00000 -0.01096 -0.01086 2.08138 A44 2.08278 0.00048 0.00000 0.00464 0.00471 2.08748 A45 1.85028 0.00089 0.00000 0.00556 0.00440 1.85467 A46 2.29179 -0.00021 0.00000 -0.00102 -0.00047 2.29132 A47 2.14103 -0.00068 0.00000 -0.00470 -0.00416 2.13688 A48 1.06562 0.00053 0.00000 0.00914 0.00922 1.07484 A49 0.92030 0.00038 0.00000 0.00646 0.00638 0.92668 A50 1.22911 0.00031 0.00000 0.00188 0.00151 1.23062 A51 1.48349 0.00031 0.00000 0.00248 0.00231 1.48580 A52 1.90443 -0.00042 0.00000 -0.00516 -0.00500 1.89943 A53 2.17466 0.00026 0.00000 0.01362 0.01317 2.18783 A54 0.88651 -0.00016 0.00000 0.01313 0.01326 0.89977 A55 1.67921 0.00000 0.00000 0.03691 0.03738 1.71660 A56 0.84790 -0.00011 0.00000 0.00363 0.00357 0.85147 A57 2.25456 -0.00002 0.00000 0.03860 0.03885 2.29341 A58 1.57441 0.00028 0.00000 -0.02234 -0.02260 1.55180 A59 1.33015 -0.00022 0.00000 -0.00717 -0.00692 1.32323 A60 0.99007 -0.00023 0.00000 0.02013 0.02022 1.01029 A61 2.51322 0.00001 0.00000 0.05979 0.06011 2.57332 A62 1.68750 0.00034 0.00000 -0.04165 -0.04214 1.64536 A63 0.96212 -0.00009 0.00000 0.00128 0.00284 0.96496 A64 1.52325 0.00025 0.00000 0.03978 0.04005 1.56330 A65 2.28891 0.00018 0.00000 -0.00948 -0.01014 2.27877 A66 1.29804 -0.00054 0.00000 -0.02648 -0.02633 1.27171 A67 1.89110 -0.00054 0.00000 -0.00268 -0.00261 1.88849 A68 2.09879 0.00011 0.00000 -0.00430 -0.00419 2.09460 A69 2.21059 0.00053 0.00000 0.00611 0.00595 2.21654 A70 1.07242 0.00052 0.00000 0.01394 0.01397 1.08639 A71 1.63057 -0.00038 0.00000 0.00122 0.00129 1.63185 A72 0.85519 0.00083 0.00000 0.01436 0.01443 0.86963 A73 1.48944 0.00033 0.00000 0.01492 0.01492 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0.45902 -0.00014 0.00000 -0.00929 -0.00908 0.44994 D96 -2.19137 0.00000 0.00000 -0.02324 -0.02249 -2.21386 D97 -3.07656 0.00009 0.00000 0.02594 0.02564 -3.05093 D98 -2.51272 0.00001 0.00000 0.02586 0.02564 -2.48709 D99 -3.05517 -0.00010 0.00000 0.01715 0.01689 -3.03828 D100 -1.65129 -0.00046 0.00000 0.00583 0.00602 -1.64527 D101 1.98151 -0.00032 0.00000 -0.00813 -0.00740 1.97412 D102 2.72195 -0.00010 0.00000 0.04130 0.04107 2.76302 D103 -2.99740 -0.00019 0.00000 0.04122 0.04108 -2.95632 D104 2.74334 -0.00029 0.00000 0.03251 0.03232 2.77567 D105 -2.13596 -0.00066 0.00000 0.02119 0.02146 -2.11451 D106 1.49684 -0.00052 0.00000 0.00723 0.00804 1.50488 D107 0.43299 -0.00025 0.00000 -0.03718 -0.03732 0.39567 D108 2.55678 -0.00006 0.00000 -0.04728 -0.04742 2.50936 D109 1.91439 -0.00056 0.00000 -0.07170 -0.07226 1.84213 D110 -0.07787 -0.00008 0.00000 -0.06237 -0.06208 -0.13995 D111 -2.30962 -0.00059 0.00000 -0.07698 -0.07707 -2.38668 D112 -2.23544 0.00022 0.00000 -0.12039 -0.11991 -2.35536 D113 -0.11166 0.00041 0.00000 -0.13049 -0.13001 -0.24167 D114 -0.75405 -0.00008 0.00000 -0.15492 -0.15485 -0.90890 D115 -2.74631 0.00039 0.00000 -0.14558 -0.14467 -2.89098 D116 1.30513 -0.00012 0.00000 -0.16020 -0.15966 1.14547 D117 0.02647 0.00010 0.00000 0.01435 0.01426 0.04073 D118 2.90826 -0.00004 0.00000 -0.00203 -0.00211 2.90615 D119 -2.86942 0.00002 0.00000 0.02011 0.01999 -2.84943 D120 0.01237 -0.00012 0.00000 0.00373 0.00361 0.01598 D121 -0.78392 0.00033 0.00000 0.01354 0.01363 -0.77030 D122 2.09787 0.00019 0.00000 -0.00283 -0.00275 2.09512 D123 2.53088 0.00051 0.00000 -0.00503 -0.00510 2.52578 D124 -1.41172 0.00006 0.00000 -0.01391 -0.01391 -1.42563 D125 2.08896 0.00059 0.00000 -0.03696 -0.03674 2.05222 D126 0.19398 -0.00005 0.00000 -0.04615 -0.04578 0.14819 D127 -1.88156 0.00060 0.00000 -0.05963 -0.05971 -1.94127 D128 0.38792 0.00121 0.00000 0.00035 0.00024 0.38816 D129 2.72850 0.00076 0.00000 -0.00853 -0.00856 2.71994 D130 -0.05400 0.00128 0.00000 -0.03159 -0.03140 -0.08539 D131 -1.94899 0.00065 0.00000 -0.04077 -0.04044 -1.98942 D132 2.25866 0.00130 0.00000 -0.05426 -0.05436 2.20430 D133 -0.77774 0.00025 0.00000 -0.04081 -0.04133 -0.81907 D134 -1.85072 -0.00034 0.00000 -0.06321 -0.06329 -1.91402 D135 -1.77293 0.00007 0.00000 -0.04086 -0.04033 -1.81327 D136 -2.22189 0.00029 0.00000 -0.04750 -0.04669 -2.26859 D137 -2.23945 -0.00021 0.00000 -0.05796 -0.05804 -2.29748 D138 0.07669 -0.00004 0.00000 -0.05265 -0.05274 0.02395 D139 2.81981 0.00030 0.00000 -0.05302 -0.05309 2.76672 D140 2.34918 0.00029 0.00000 -0.05350 -0.05406 2.29512 D141 1.27620 -0.00030 0.00000 -0.07590 -0.07602 1.20017 D142 1.35399 0.00011 0.00000 -0.05355 -0.05307 1.30092 D143 0.90503 0.00032 0.00000 -0.06019 -0.05943 0.84560 D144 0.88747 -0.00017 0.00000 -0.07065 -0.07077 0.81670 D145 -3.07957 0.00000 0.00000 -0.06534 -0.06548 3.13813 D146 -0.33645 0.00034 0.00000 -0.06571 -0.06582 -0.40227 D147 -0.13905 0.00004 0.00000 0.07077 0.07100 -0.06804 D148 3.01564 0.00000 0.00000 0.08206 0.08231 3.09795 D149 0.96846 0.00033 0.00000 0.03169 0.03153 0.99999 D150 0.62573 -0.00016 0.00000 0.04718 0.04731 0.67304 D151 2.31039 0.00008 0.00000 0.04805 0.04811 2.35849 D152 -1.22488 0.00003 0.00000 0.04824 0.04828 -1.17660 D153 1.35167 0.00022 0.00000 0.04089 0.04044 1.39212 D154 1.00894 -0.00026 0.00000 0.05637 0.05622 1.06516 D155 2.69360 -0.00002 0.00000 0.05725 0.05702 2.75062 D156 -0.84167 -0.00008 0.00000 0.05744 0.05719 -0.78448 D157 0.46385 0.00031 0.00000 0.04951 0.04910 0.51295 D158 0.12111 -0.00017 0.00000 0.06500 0.06488 0.18600 D159 1.80577 0.00007 0.00000 0.06587 0.06568 1.87145 D160 -1.72949 0.00001 0.00000 0.06606 0.06585 -1.66364 D161 -1.33219 0.00038 0.00000 0.00021 -0.00018 -1.33238 D162 -1.67493 -0.00011 0.00000 0.01570 0.01560 -1.65933 D163 0.00973 0.00013 0.00000 0.01658 0.01639 0.02612 D164 2.75765 0.00008 0.00000 0.01676 0.01656 2.77422 D165 2.24043 0.00015 0.00000 0.00386 0.00338 2.24380 D166 1.89769 -0.00033 0.00000 0.01934 0.01916 1.91685 D167 -2.70083 -0.00009 0.00000 0.02022 0.01995 -2.68088 D168 0.04709 -0.00015 0.00000 0.02040 0.02013 0.06721 D169 1.82487 0.00031 0.00000 0.04191 0.04165 1.86652 D170 -1.30280 0.00017 0.00000 0.06425 0.06400 -1.23880 D171 0.76839 -0.00001 0.00000 0.03357 0.03364 0.80203 D172 -2.35928 -0.00015 0.00000 0.05592 0.05599 -2.30329 D173 1.39446 0.00028 0.00000 0.02751 0.02761 1.42207 D174 -1.73321 0.00014 0.00000 0.04986 0.04996 -1.68324 D175 2.20061 0.00008 0.00000 0.03730 0.03694 2.23755 D176 -0.92705 -0.00005 0.00000 0.05965 0.05929 -0.86776 D177 -0.09263 -0.00013 0.00000 0.02612 0.02628 -0.06635 D178 3.06289 -0.00027 0.00000 0.04847 0.04863 3.11152 D179 -2.86800 -0.00007 0.00000 0.03149 0.03175 -2.83625 D180 0.28752 -0.00021 0.00000 0.05383 0.05410 0.34162 D181 0.14507 -0.00004 0.00000 -0.06184 -0.06192 0.08315 D182 -3.00893 0.00009 0.00000 -0.08170 -0.08170 -3.09063 Item Value Threshold Converged? Maximum Force 0.011519 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.159998 0.001800 NO RMS Displacement 0.029851 0.001200 NO Predicted change in Energy=-1.262159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.727771 -0.279801 -0.448473 2 6 0 -0.317077 0.153416 -0.104623 3 6 0 -2.030432 2.252159 -0.450631 4 6 0 -2.734061 0.907949 -0.506944 5 1 0 -1.679319 -0.743018 -1.428221 6 1 0 -2.069249 -1.038045 0.243614 7 1 0 -3.292170 0.864570 -1.436328 8 1 0 -3.466738 0.841504 0.289043 9 6 0 0.174568 1.314239 -0.642058 10 1 0 1.231502 1.489360 -0.685732 11 6 0 -0.702147 2.380723 -0.843898 12 1 0 -0.309943 3.356428 -1.054215 13 1 0 -2.644004 3.133158 -0.477144 14 1 0 0.360409 -0.611523 0.222253 15 6 0 -0.759838 3.276335 1.872112 16 6 0 -1.634494 2.087699 1.721867 17 6 0 -0.869459 0.968226 1.904927 18 6 0 0.516832 1.390448 2.215493 19 8 0 0.523311 2.788790 2.113195 20 1 0 -2.690397 2.177729 1.871424 21 1 0 -1.226027 0.005219 2.169534 22 8 0 -0.994923 4.434593 1.793241 23 8 0 1.490430 0.765933 2.468865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515245 0.000000 3 C 2.549986 2.731305 0.000000 4 C 1.557815 2.563785 1.518277 0.000000 5 H 1.084814 2.100287 3.170180 2.164930 0.000000 6 H 1.081909 2.147314 3.362874 2.189110 1.741872 7 H 2.175497 3.336219 2.118722 1.084953 2.277211 8 H 2.196648 3.247892 2.144770 1.083894 2.941865 9 C 2.489444 1.370424 2.403823 2.939975 2.878759 10 H 3.455940 2.126154 3.358176 4.011944 3.742683 11 C 2.878654 2.378172 1.391232 2.532049 3.324763 12 H 3.949597 3.340818 2.131621 3.488682 4.338263 13 H 3.533920 3.798977 1.073934 2.227230 4.106081 14 H 2.218199 1.072831 3.790721 3.523672 2.627136 15 C 4.355239 3.722384 2.838747 3.894447 5.281367 16 C 3.213119 2.968688 2.214399 2.751082 4.235330 17 C 2.798707 2.237707 2.923183 3.049179 3.833288 18 C 3.863248 2.758367 3.786729 4.267642 4.759349 19 O 4.587566 3.545442 3.658248 4.584011 5.465058 20 H 3.513976 3.692594 2.415168 2.696457 4.521139 21 H 2.680848 2.453557 3.544160 3.201972 3.702590 22 O 5.271420 4.731791 3.297009 4.555511 6.136275 23 O 4.467800 3.203919 4.809240 5.169325 5.245142 6 7 8 9 10 6 H 0.000000 7 H 2.817389 0.000000 8 H 2.342593 1.734333 0.000000 9 C 3.369328 3.584877 3.788079 0.000000 10 H 4.259862 4.627890 4.841835 1.072233 0.000000 11 C 3.839222 3.059071 3.360909 1.395262 2.135075 12 H 4.908250 3.905003 4.253768 2.138963 2.449035 13 H 4.271858 2.546889 2.552569 3.358573 4.214870 14 H 2.466904 4.274468 4.094240 2.118993 2.448868 15 C 4.793792 4.814051 3.970115 3.323249 3.701524 16 C 3.484899 3.770693 2.638769 3.075563 3.790578 17 C 2.867853 4.128469 3.061535 2.774320 3.375964 18 C 4.058780 5.302908 4.458854 2.878984 2.989590 19 O 4.986117 5.555144 4.799994 3.144414 3.166077 20 H 3.657430 3.609396 2.211816 3.907842 4.732250 21 H 2.347039 4.243780 3.042434 3.402976 4.049033 22 O 5.788376 5.334092 4.613326 4.127348 4.447098 23 O 4.569179 6.175234 5.415796 3.421983 3.246825 11 12 13 14 15 11 C 0.000000 12 H 1.072408 0.000000 13 H 2.114586 2.414685 0.000000 14 H 3.349513 4.221775 4.851627 0.000000 15 C 2.860447 2.961792 3.014894 4.369488 0.000000 16 C 2.745593 3.327272 2.635857 3.676177 1.483392 17 C 3.095024 3.843578 3.675623 2.615257 2.310944 18 C 3.438957 3.903796 4.503134 2.829375 2.303121 19 O 3.226865 3.324005 4.106134 3.894140 1.393662 20 H 3.371545 3.951614 2.535896 4.450518 2.221259 21 H 3.872756 4.739448 4.335847 2.586320 3.317528 22 O 3.355384 3.120841 3.093195 5.456026 1.184503 23 O 4.288278 4.729069 5.601452 2.867333 3.423731 16 17 18 19 20 16 C 0.000000 17 C 1.368215 0.000000 18 C 2.314742 1.482068 0.000000 19 O 2.302345 2.301660 1.402094 0.000000 20 H 1.070235 2.186283 3.320318 3.280209 0.000000 21 H 2.168865 1.060443 2.226775 3.288103 2.636863 22 O 2.433528 3.470435 3.424985 2.261874 2.823860 23 O 3.474222 2.434753 1.184107 2.270191 4.453023 21 22 23 21 H 0.000000 22 O 4.451333 0.000000 23 O 2.836797 4.482467 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 -2.396660 0.827099 -0.414491 2 6 0 -1.228061 1.338156 0.403535 3 6 0 -1.304094 -1.386284 0.225556 4 6 0 -2.360731 -0.714837 -0.633421 5 1 0 -3.295363 1.078934 0.138441 6 1 0 -2.451226 1.347727 -1.361326 7 1 0 -3.322843 -1.140868 -0.368923 8 1 0 -2.198217 -0.959710 -1.676710 9 6 0 -0.789832 0.602723 1.473654 10 1 0 -0.201621 1.060180 2.244644 11 6 0 -0.849983 -0.789143 1.397193 12 1 0 -0.320985 -1.382608 2.116929 13 1 0 -1.198504 -2.451375 0.137434 14 1 0 -1.031192 2.392047 0.364511 15 6 0 1.488706 -1.130420 -0.214086 16 6 0 0.355793 -0.696523 -1.067721 17 6 0 0.320214 0.671229 -1.067990 18 6 0 1.447481 1.172105 -0.246457 19 8 0 2.066708 0.033740 0.288846 20 1 0 -0.026225 -1.350885 -1.823549 21 1 0 -0.146047 1.283129 -1.797865 22 8 0 1.884528 -2.210123 0.069839 23 8 0 1.810666 2.271233 0.002786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2383542 0.8909009 0.6691383 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 823.8828049951 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) = -605.608448170 A.U. after 15 cycles Convg = 0.3950D-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 -0.002077654 -0.001819610 0.000142939 2 6 -0.001118314 0.003100029 0.000230370 3 6 0.020205711 0.002586746 -0.005003826 4 6 -0.001229716 0.002277767 0.001325623 5 1 0.000018378 -0.000494598 -0.000152680 6 1 -0.000511418 -0.000015630 -0.000369695 7 1 0.001698477 -0.000727759 -0.000845884 8 1 0.000508444 -0.000955310 -0.001270979 9 6 -0.000580801 0.002565072 0.000664135 10 1 0.000155485 -0.000768894 -0.000401208 11 6 -0.014397477 -0.002729485 0.004100378 12 1 -0.000446112 -0.000360478 -0.001421528 13 1 -0.001777377 -0.000962803 0.002637167 14 1 0.000745764 -0.000093305 -0.000092514 15 6 0.004326180 -0.013426340 0.000202377 16 6 -0.006125674 0.002585685 -0.000926263 17 6 0.001242259 -0.000070895 0.000536304 18 6 -0.013479027 0.010517542 -0.006036801 19 8 0.000627292 -0.003828578 -0.001927655 20 1 0.003837052 -0.000448324 -0.000306690 21 1 0.000418536 -0.003495295 0.002930476 22 8 -0.003342635 0.013425479 0.000853164 23 8 0.011302625 -0.006861015 0.005132788 ------------------------------------------------------------------- Cartesian Forces: Max 0.020205711 RMS 0.005037544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014010157 RMS 0.001459429 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 25 27 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 --- -0.03293 -0.00156 0.00065 0.00241 0.00529 Eigenvalues --- 0.00582 0.00661 0.00755 0.01038 0.01122 Eigenvalues --- 0.01180 0.01369 0.01510 0.01593 0.01871 Eigenvalues --- 0.01953 0.01960 0.02245 0.02321 0.02415 Eigenvalues --- 0.02556 0.02771 0.03141 0.03210 0.03480 Eigenvalues --- 0.03540 0.03840 0.03954 0.04865 0.05934 Eigenvalues --- 0.06323 0.06590 0.06784 0.08434 0.09558 Eigenvalues --- 0.11657 0.12586 0.13799 0.14342 0.16657 Eigenvalues --- 0.18880 0.20528 0.21501 0.22833 0.24681 Eigenvalues --- 0.25685 0.26075 0.26740 0.27872 0.28217 Eigenvalues --- 0.29411 0.29604 0.30103 0.31001 0.37268 Eigenvalues --- 0.39883 0.40212 0.40480 0.40576 0.40659 Eigenvalues --- 0.41872 0.70235 0.81803 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R25 1 -0.31971 -0.31560 -0.23751 -0.22529 -0.20623 R7 R15 R9 R22 R18 1 -0.20342 -0.20269 -0.15892 -0.13394 -0.12195 RFO step: Lambda0=3.082775045D-06 Lambda=-2.57275936D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02707644 RMS(Int)= 0.00184725 Iteration 2 RMS(Cart)= 0.00228612 RMS(Int)= 0.00049478 Iteration 3 RMS(Cart)= 0.00001147 RMS(Int)= 0.00049468 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86340 0.00104 0.00000 -0.00413 -0.00402 2.85938 R2 2.94384 -0.00114 0.00000 -0.00405 -0.00434 2.93950 R3 2.05000 0.00035 0.00000 0.00044 0.00044 2.05044 R4 2.04451 -0.00006 0.00000 -0.00063 -0.00063 2.04388 R5 2.58973 -0.00069 0.00000 0.00070 0.00029 2.59001 R6 2.02736 0.00100 0.00000 0.00009 -0.00001 2.02735 R7 5.61001 -0.00111 0.00000 0.02471 0.02436 5.63436 R8 4.22865 -0.00023 0.00000 0.04532 0.04563 4.27428 R9 4.63655 0.00153 0.00000 0.14445 0.14386 4.78041 R10 2.86913 0.00060 0.00000 -0.00400 -0.00383 2.86530 R11 2.62905 -0.01182 0.00000 -0.00927 -0.00944 2.61961 R12 2.02944 0.00092 0.00000 -0.00411 -0.00406 2.02538 R13 4.18461 -0.00043 0.00000 -0.04834 -0.04800 4.13661 R14 5.52401 -0.00042 0.00000 -0.02476 -0.02465 5.49937 R15 4.56401 -0.00025 0.00000 0.05138 0.05095 4.61496 R16 2.05026 -0.00012 0.00000 -0.00038 -0.00038 2.04989 R17 2.04826 -0.00028 0.00000 -0.00368 -0.00367 2.04459 R18 5.19879 -0.00002 0.00000 -0.01074 -0.01069 5.18810 R19 4.98655 0.00019 0.00000 0.01700 0.01710 5.00365 R20 2.02623 0.00004 0.00000 -0.00086 -0.00086 2.02537 R21 2.63666 0.00051 0.00000 -0.00015 -0.00041 2.63626 R22 5.24270 -0.00120 0.00000 0.05508 0.05529 5.29800 R23 2.02656 -0.00021 0.00000 -0.00047 -0.00047 2.02609 R24 4.98105 -0.00123 0.00000 -0.09259 -0.09259 4.88846 R25 4.94212 -0.00008 0.00000 0.06752 0.06773 5.00985 R26 2.80320 -0.00010 0.00000 0.00042 0.00015 2.80336 R27 2.63364 -0.00011 0.00000 -0.00014 0.00002 2.63366 R28 2.23839 0.01373 0.00000 0.00123 0.00123 2.23962 R29 2.58555 0.00066 0.00000 0.01360 0.01348 2.59903 R30 2.02245 -0.00340 0.00000 -0.00295 -0.00230 2.02015 R31 2.80070 -0.00148 0.00000 -0.00674 -0.00670 2.79400 R32 2.00395 0.00282 0.00000 0.00068 0.00121 2.00516 R33 2.64957 -0.00306 0.00000 -0.00083 -0.00039 2.64918 R34 2.23764 0.01401 0.00000 0.00177 0.00177 2.23940 A1 1.97352 -0.00145 0.00000 -0.00956 -0.00986 1.96365 A2 1.86027 0.00056 0.00000 0.00567 0.00567 1.86594 A3 1.92736 0.00061 0.00000 -0.00068 -0.00051 1.92685 A4 1.89707 0.00019 0.00000 0.00217 0.00245 1.89953 A5 1.93315 0.00054 0.00000 0.00097 0.00087 1.93402 A6 1.86771 -0.00042 0.00000 0.00232 0.00225 1.86997 A7 2.07966 -0.00062 0.00000 0.00862 0.00870 2.08836 A8 2.04116 -0.00036 0.00000 0.00161 0.00163 2.04279 A9 1.48344 0.00078 0.00000 -0.00836 -0.00834 1.47510 A10 1.64895 0.00077 0.00000 -0.01510 -0.01514 1.63382 A11 1.41837 0.00057 0.00000 -0.00248 -0.00255 1.41582 A12 2.09081 0.00087 0.00000 -0.01314 -0.01320 2.07761 A13 1.41879 -0.00082 0.00000 0.00227 0.00237 1.42116 A14 2.15024 0.00024 0.00000 -0.00667 -0.00679 2.14346 A15 2.16199 0.00009 0.00000 0.01672 0.01663 2.17862 A16 1.47914 -0.00069 0.00000 0.01749 0.01762 1.49676 A17 0.80194 0.00092 0.00000 -0.00435 -0.00454 0.79741 A18 2.11041 0.00079 0.00000 -0.00670 -0.00714 2.10326 A19 2.04947 -0.00108 0.00000 -0.01116 -0.01122 2.03825 A20 1.39497 0.00017 0.00000 0.00807 0.00809 1.40306 A21 1.45226 -0.00007 0.00000 0.02451 0.02470 1.47696 A22 2.05183 0.00026 0.00000 0.01245 0.01281 2.06463 A23 1.68452 0.00089 0.00000 0.02557 0.02583 1.71035 A24 1.45975 0.00081 0.00000 0.02378 0.02400 1.48375 A25 2.13592 0.00011 0.00000 0.01846 0.01815 2.15406 A26 2.22323 -0.00061 0.00000 -0.02354 -0.02379 2.19944 A27 1.46349 -0.00039 0.00000 -0.03498 -0.03487 1.42861 A28 0.82336 -0.00054 0.00000 0.00287 0.00263 0.82599 A29 1.95441 0.00019 0.00000 0.00812 0.00784 1.96225 A30 1.91129 -0.00063 0.00000 0.00118 0.00127 1.91256 A31 1.94158 -0.00050 0.00000 -0.00685 -0.00713 1.93445 A32 1.60918 0.00083 0.00000 0.00384 0.00380 1.61298 A33 1.88133 0.00015 0.00000 0.00087 0.00071 1.88204 A34 1.91804 0.00071 0.00000 -0.00010 0.00029 1.91833 A35 1.85345 0.00009 0.00000 -0.00360 -0.00337 1.85008 A36 2.73063 -0.00016 0.00000 -0.00795 -0.00810 2.72253 A37 2.10360 -0.00031 0.00000 -0.00109 -0.00094 2.10267 A38 2.07004 -0.00095 0.00000 -0.00028 -0.00042 2.06962 A39 2.08134 0.00130 0.00000 0.00498 0.00486 2.08620 A40 2.01386 -0.00013 0.00000 0.02069 0.02073 2.03459 A41 1.56247 -0.00069 0.00000 -0.00667 -0.00664 1.55583 A42 2.08105 0.00178 0.00000 -0.00705 -0.00697 2.07407 A43 2.08138 -0.00089 0.00000 0.00864 0.00853 2.08991 A44 2.08748 -0.00078 0.00000 0.00104 0.00103 2.08852 A45 1.85467 -0.00080 0.00000 0.00055 -0.00292 1.85176 A46 2.29132 0.00011 0.00000 -0.00251 -0.00115 2.29017 A47 2.13688 0.00069 0.00000 0.00294 0.00430 2.14117 A48 1.07484 -0.00070 0.00000 -0.00600 -0.00625 1.06859 A49 0.92668 -0.00038 0.00000 -0.00639 -0.00651 0.92017 A50 1.23062 -0.00047 0.00000 -0.00545 -0.00562 1.22501 A51 1.48580 -0.00031 0.00000 0.00388 0.00364 1.48944 A52 1.89943 0.00005 0.00000 -0.03600 -0.03717 1.86226 A53 2.18783 -0.00023 0.00000 0.04591 0.04619 2.23402 A54 0.89977 0.00032 0.00000 -0.00086 -0.00085 0.89892 A55 1.71660 -0.00027 0.00000 -0.03544 -0.03565 1.68095 A56 0.85147 0.00009 0.00000 0.00400 0.00391 0.85538 A57 2.29341 -0.00008 0.00000 -0.03784 -0.03833 2.25507 A58 1.55180 0.00001 0.00000 0.00115 0.00120 1.55301 A59 1.32323 0.00021 0.00000 0.05682 0.05713 1.38036 A60 1.01029 0.00019 0.00000 -0.00186 -0.00192 1.00837 A61 2.57332 0.00006 0.00000 -0.02547 -0.02626 2.54706 A62 1.64536 -0.00018 0.00000 -0.00129 -0.00130 1.64406 A63 0.96496 0.00026 0.00000 0.05424 0.05484 1.01980 A64 1.56330 -0.00012 0.00000 -0.02236 -0.02160 1.54170 A65 2.27877 0.00010 0.00000 0.01416 0.01401 2.29277 A66 1.27171 0.00041 0.00000 0.03142 0.03124 1.30296 A67 1.88849 -0.00001 0.00000 -0.00577 -0.00675 1.88174 A68 2.09460 0.00021 0.00000 -0.00501 -0.00368 2.09092 A69 2.21654 -0.00035 0.00000 -0.00156 -0.00241 2.21413 A70 1.08639 -0.00083 0.00000 -0.00458 -0.00483 1.08156 A71 1.63185 0.00035 0.00000 -0.04391 -0.04424 1.58761 A72 0.86963 -0.00138 0.00000 -0.00538 -0.00556 0.86407 A73 1.50436 -0.00060 0.00000 -0.01176 -0.01203 1.49234 A74 1.99899 -0.00103 0.00000 -0.03902 -0.03978 1.95921 A75 2.05601 0.00094 0.00000 0.05051 0.05048 2.10649 A76 0.80610 0.00038 0.00000 -0.01315 -0.01315 0.79295 A77 1.55634 -0.00105 0.00000 -0.01166 -0.01170 1.54463 A78 1.37438 0.00041 0.00000 -0.04211 -0.04250 1.33188 A79 2.05881 0.00032 0.00000 0.05039 0.05009 2.10890 A80 2.30649 -0.00051 0.00000 -0.02176 -0.02191 2.28458 A81 1.43744 0.00042 0.00000 -0.03603 -0.03635 1.40109 A82 1.33884 -0.00002 0.00000 0.05225 0.05227 1.39112 A83 1.89437 -0.00073 0.00000 -0.00195 -0.00303 1.89133 A84 2.19987 0.00078 0.00000 0.00723 0.00701 2.20689 A85 2.11875 -0.00003 0.00000 -0.00880 -0.00755 2.11120 A86 1.84747 0.00100 0.00000 0.00061 -0.00236 1.84511 A87 2.29651 0.00008 0.00000 0.00175 0.00292 2.29944 A88 2.13864 -0.00108 0.00000 -0.00117 0.00000 2.13864 A89 1.93613 0.00053 0.00000 -0.00580 -0.00979 1.92634 D1 -0.68980 0.00031 0.00000 0.02257 0.02244 -0.66736 D2 2.84955 0.00040 0.00000 0.03336 0.03314 2.88268 D3 0.65620 -0.00005 0.00000 0.01840 0.01826 0.67446 D4 1.07792 0.00031 0.00000 0.02389 0.02371 1.10163 D5 1.46176 0.00079 0.00000 0.01501 0.01467 1.47643 D6 1.39354 0.00007 0.00000 0.02342 0.02341 1.41695 D7 -1.35030 0.00016 0.00000 0.03420 0.03411 -1.31619 D8 2.73953 -0.00029 0.00000 0.01924 0.01924 2.75877 D9 -3.12192 0.00007 0.00000 0.02473 0.02468 -3.09724 D10 -2.73809 0.00055 0.00000 0.01585 0.01565 -2.72244 D11 -2.86691 0.00020 0.00000 0.02898 0.02900 -2.83791 D12 0.67243 0.00029 0.00000 0.03976 0.03970 0.71213 D13 -1.52092 -0.00016 0.00000 0.02480 0.02483 -1.49609 D14 -1.09919 0.00021 0.00000 0.03029 0.03027 -1.06892 D15 -0.71536 0.00069 0.00000 0.02141 0.02124 -0.69412 D16 0.17772 0.00035 0.00000 -0.04165 -0.04160 0.13612 D17 2.26358 0.00023 0.00000 -0.03462 -0.03483 2.22875 D18 -1.97621 -0.00035 0.00000 -0.04239 -0.04241 -2.01862 D19 -0.71595 0.00014 0.00000 -0.02591 -0.02594 -0.74190 D20 -1.88429 0.00040 0.00000 -0.04432 -0.04425 -1.92854 D21 0.20157 0.00029 0.00000 -0.03729 -0.03748 0.16409 D22 2.24496 -0.00029 0.00000 -0.04506 -0.04505 2.19991 D23 -2.77797 0.00020 0.00000 -0.02857 -0.02859 -2.80656 D24 2.35169 0.00049 0.00000 -0.04900 -0.04897 2.30271 D25 -1.84564 0.00037 0.00000 -0.04197 -0.04220 -1.88784 D26 0.19775 -0.00021 0.00000 -0.04974 -0.04978 0.14797 D27 1.45801 0.00028 0.00000 -0.03326 -0.03332 1.42470 D28 -2.79573 0.00075 0.00000 0.01647 0.01638 -2.77935 D29 0.60059 0.00038 0.00000 -0.00022 -0.00035 0.60024 D30 -0.06334 0.00036 0.00000 0.00895 0.00901 -0.05433 D31 -2.95020 -0.00001 0.00000 -0.00774 -0.00772 -2.95792 D32 2.10429 0.00016 0.00000 0.02718 0.02707 2.13136 D33 -0.78257 -0.00021 0.00000 0.01049 0.01034 -0.77223 D34 1.75873 0.00028 0.00000 0.01785 0.01795 1.77667 D35 -1.12813 -0.00009 0.00000 0.00116 0.00121 -1.12692 D36 -1.08462 -0.00071 0.00000 -0.01713 -0.01730 -1.10192 D37 -0.40877 -0.00019 0.00000 -0.01449 -0.01455 -0.42332 D38 -0.10634 -0.00011 0.00000 -0.01548 -0.01552 -0.12186 D39 -1.11166 -0.00036 0.00000 -0.01140 -0.01140 -1.12306 D40 -2.64545 -0.00012 0.00000 0.00747 0.00655 -2.63889 D41 0.02237 0.00002 0.00000 0.01305 0.01313 0.03550 D42 1.01923 -0.00138 0.00000 -0.00677 -0.00687 1.01236 D43 1.69509 -0.00086 0.00000 -0.00414 -0.00412 1.69097 D44 1.99752 -0.00077 0.00000 -0.00512 -0.00509 1.99242 D45 0.99220 -0.00102 0.00000 -0.00104 -0.00097 0.99123 D46 -0.54159 -0.00079 0.00000 0.01782 0.01698 -0.52461 D47 2.12622 -0.00064 0.00000 0.02341 0.02356 2.14979 D48 3.11665 -0.00086 0.00000 -0.01771 -0.01784 3.09881 D49 -2.49068 -0.00034 0.00000 -0.01508 -0.01509 -2.50577 D50 -2.18825 -0.00025 0.00000 -0.01606 -0.01607 -2.20432 D51 3.08962 -0.00051 0.00000 -0.01198 -0.01194 3.07767 D52 1.55583 -0.00027 0.00000 0.00688 0.00600 1.56183 D53 -2.05954 -0.00013 0.00000 0.01247 0.01259 -2.04695 D54 -2.52773 -0.00079 0.00000 -0.02157 -0.02168 -2.54941 D55 -1.85188 -0.00027 0.00000 -0.01894 -0.01892 -1.87080 D56 -1.54945 -0.00018 0.00000 -0.01992 -0.01990 -1.56935 D57 -2.55477 -0.00044 0.00000 -0.01584 -0.01578 -2.57055 D58 2.19463 -0.00020 0.00000 0.00302 0.00217 2.19680 D59 -1.42074 -0.00006 0.00000 0.00861 0.00876 -1.41199 D60 -1.11205 -0.00090 0.00000 -0.01366 -0.01373 -1.12578 D61 -3.13612 0.00031 0.00000 0.00579 0.00593 -3.13019 D62 0.41516 0.00027 0.00000 0.04767 0.04774 0.46290 D63 -1.68820 0.00083 0.00000 0.04068 0.04086 -1.64734 D64 2.58230 0.00027 0.00000 0.04452 0.04432 2.62662 D65 -3.13319 0.00022 0.00000 0.03587 0.03606 -3.09713 D66 1.04663 0.00079 0.00000 0.02888 0.02919 1.07582 D67 -0.96605 0.00023 0.00000 0.03272 0.03264 -0.93342 D68 -0.91574 -0.00057 0.00000 0.01133 0.01137 -0.90438 D69 -3.01911 0.00000 0.00000 0.00434 0.00449 -3.01462 D70 1.25139 -0.00056 0.00000 0.00818 0.00794 1.25933 D71 -1.74676 -0.00003 0.00000 0.01164 0.01198 -1.73478 D72 2.43306 0.00053 0.00000 0.00465 0.00511 2.43817 D73 0.42038 -0.00002 0.00000 0.00849 0.00856 0.42893 D74 -0.56795 -0.00051 0.00000 -0.02873 -0.02861 -0.59656 D75 2.84884 -0.00085 0.00000 -0.03953 -0.03946 2.80939 D76 2.98093 -0.00016 0.00000 -0.01161 -0.01129 2.96964 D77 0.11454 -0.00051 0.00000 -0.02241 -0.02214 0.09240 D78 1.13439 0.00019 0.00000 0.00219 0.00219 1.13658 D79 -1.73200 -0.00015 0.00000 -0.00861 -0.00866 -1.74066 D80 0.72744 0.00000 0.00000 -0.00158 -0.00169 0.72575 D81 -2.13895 -0.00034 0.00000 -0.01238 -0.01253 -2.15148 D82 1.22111 0.00010 0.00000 0.01436 0.01460 1.23571 D83 -1.64528 -0.00025 0.00000 0.00356 0.00375 -1.64152 D84 -0.98461 -0.00060 0.00000 -0.00204 -0.00214 -0.98674 D85 -2.50056 -0.00033 0.00000 0.00042 0.00037 -2.50020 D86 0.88193 -0.00040 0.00000 -0.02444 -0.02543 0.85650 D87 1.19134 0.00017 0.00000 -0.00719 -0.00714 1.18420 D88 1.75518 0.00031 0.00000 -0.01418 -0.01412 1.74106 D89 1.20398 0.00044 0.00000 -0.00138 -0.00145 1.20253 D90 2.59700 0.00077 0.00000 -0.04110 -0.04058 2.55641 D91 -0.06680 0.00102 0.00000 -0.04321 -0.04347 -0.11027 D92 -0.95572 -0.00038 0.00000 0.00859 0.00861 -0.94711 D93 -0.39188 -0.00025 0.00000 0.00159 0.00163 -0.39025 D94 -0.94307 -0.00011 0.00000 0.01439 0.01430 -0.92877 D95 0.44994 0.00022 0.00000 -0.02533 -0.02483 0.42511 D96 -2.21386 0.00047 0.00000 -0.02744 -0.02772 -2.24158 D97 -3.05093 -0.00119 0.00000 -0.01964 -0.01949 -3.07042 D98 -2.48709 -0.00105 0.00000 -0.02664 -0.02647 -2.51356 D99 -3.03828 -0.00092 0.00000 -0.01384 -0.01380 -3.05208 D100 -1.64527 -0.00059 0.00000 -0.05356 -0.05293 -1.69820 D101 1.97412 -0.00034 0.00000 -0.05567 -0.05582 1.91830 D102 2.76302 0.00001 0.00000 0.01852 0.01883 2.78185 D103 -2.95632 0.00015 0.00000 0.01153 0.01185 -2.94447 D104 2.77567 0.00028 0.00000 0.02433 0.02452 2.80019 D105 -2.11451 0.00061 0.00000 -0.01539 -0.01461 -2.12912 D106 1.50488 0.00087 0.00000 -0.01750 -0.01750 1.48738 D107 0.39567 0.00054 0.00000 0.01370 0.01379 0.40946 D108 2.50936 0.00039 0.00000 0.02502 0.02497 2.53434 D109 1.84213 0.00031 0.00000 -0.01701 -0.01740 1.82473 D110 -0.13995 0.00034 0.00000 0.00364 0.00365 -0.13629 D111 -2.38668 0.00076 0.00000 0.01857 0.01792 -2.36876 D112 -2.35536 0.00026 0.00000 0.02796 0.02809 -2.32726 D113 -0.24167 0.00010 0.00000 0.03928 0.03928 -0.20239 D114 -0.90890 0.00002 0.00000 -0.00275 -0.00310 -0.91200 D115 -2.89098 0.00005 0.00000 0.01790 0.01796 -2.87302 D116 1.14547 0.00047 0.00000 0.03283 0.03223 1.17770 D117 0.04073 0.00009 0.00000 0.00744 0.00763 0.04836 D118 2.90615 0.00042 0.00000 0.01949 0.01966 2.92581 D119 -2.84943 -0.00005 0.00000 -0.00814 -0.00809 -2.85753 D120 0.01598 0.00028 0.00000 0.00390 0.00394 0.01992 D121 -0.77030 -0.00024 0.00000 0.01364 0.01378 -0.75652 D122 2.09512 0.00009 0.00000 0.02569 0.02581 2.12093 D123 2.52578 -0.00057 0.00000 0.00614 0.00599 2.53176 D124 -1.42563 0.00008 0.00000 0.01556 0.01534 -1.41029 D125 2.05222 -0.00036 0.00000 0.01225 0.01212 2.06434 D126 0.14819 0.00020 0.00000 0.00819 0.00823 0.15642 D127 -1.94127 0.00000 0.00000 0.03541 0.03614 -1.90513 D128 0.38816 -0.00163 0.00000 -0.00189 -0.00201 0.38615 D129 2.71994 -0.00098 0.00000 0.00754 0.00734 2.72728 D130 -0.08539 -0.00143 0.00000 0.00423 0.00412 -0.08127 D131 -1.98942 -0.00087 0.00000 0.00017 0.00023 -1.98919 D132 2.20430 -0.00106 0.00000 0.02739 0.02814 2.23244 D133 -0.81907 -0.00006 0.00000 0.09204 0.09253 -0.72654 D134 -1.91402 0.00077 0.00000 0.10891 0.10873 -1.80528 D135 -1.81327 0.00040 0.00000 0.12420 0.12407 -1.68920 D136 -2.26859 0.00075 0.00000 0.16139 0.16044 -2.10815 D137 -2.29748 0.00031 0.00000 0.09420 0.09389 -2.20359 D138 0.02395 0.00037 0.00000 0.09807 0.09800 0.12195 D139 2.76672 -0.00005 0.00000 0.06997 0.06968 2.83640 D140 2.29512 -0.00001 0.00000 0.13385 0.13453 2.42965 D141 1.20017 0.00081 0.00000 0.15072 0.15074 1.35091 D142 1.30092 0.00045 0.00000 0.16601 0.16607 1.46699 D143 0.84560 0.00079 0.00000 0.20321 0.20244 1.04804 D144 0.81670 0.00036 0.00000 0.13601 0.13590 0.95260 D145 3.13813 0.00041 0.00000 0.13988 0.14000 -3.00505 D146 -0.40227 -0.00001 0.00000 0.11179 0.11168 -0.29059 D147 -0.06804 -0.00032 0.00000 -0.15031 -0.15014 -0.21818 D148 3.09795 -0.00035 0.00000 -0.18744 -0.18758 2.91037 D149 0.99999 -0.00056 0.00000 -0.00654 -0.00666 0.99334 D150 0.67304 -0.00009 0.00000 0.00763 0.00708 0.68012 D151 2.35849 -0.00042 0.00000 -0.05498 -0.05544 2.30306 D152 -1.17660 -0.00044 0.00000 -0.06682 -0.06707 -1.24366 D153 1.39212 -0.00057 0.00000 -0.00642 -0.00656 1.38555 D154 1.06516 -0.00011 0.00000 0.00775 0.00717 1.07234 D155 2.75062 -0.00044 0.00000 -0.05485 -0.05534 2.69527 D156 -0.78448 -0.00046 0.00000 -0.06670 -0.06698 -0.85145 D157 0.51295 -0.00060 0.00000 0.00630 0.00649 0.51944 D158 0.18600 -0.00013 0.00000 0.02047 0.02023 0.20622 D159 1.87145 -0.00046 0.00000 -0.04213 -0.04229 1.82916 D160 -1.66364 -0.00048 0.00000 -0.05398 -0.05392 -1.71756 D161 -1.33238 -0.00047 0.00000 0.03591 0.03631 -1.29607 D162 -1.65933 -0.00001 0.00000 0.05008 0.05005 -1.60928 D163 0.02612 -0.00034 0.00000 -0.01253 -0.01247 0.01365 D164 2.77422 -0.00036 0.00000 -0.02437 -0.02410 2.75011 D165 2.24380 -0.00019 0.00000 0.06765 0.06770 2.31150 D166 1.91685 0.00028 0.00000 0.08182 0.08144 1.99829 D167 -2.68088 -0.00005 0.00000 0.01922 0.01892 -2.66196 D168 0.06721 -0.00007 0.00000 0.00737 0.00729 0.07450 D169 1.86652 -0.00069 0.00000 -0.10889 -0.10865 1.75787 D170 -1.23880 -0.00091 0.00000 -0.14725 -0.14703 -1.38583 D171 0.80203 -0.00011 0.00000 -0.08951 -0.09024 0.71179 D172 -2.30329 -0.00034 0.00000 -0.12787 -0.12863 -2.43192 D173 1.42207 -0.00071 0.00000 -0.10394 -0.10403 1.31805 D174 -1.68324 -0.00094 0.00000 -0.14230 -0.14241 -1.82565 D175 2.23755 -0.00038 0.00000 -0.11218 -0.11165 2.12590 D176 -0.86776 -0.00061 0.00000 -0.15054 -0.15004 -1.01780 D177 -0.06635 0.00011 0.00000 -0.07694 -0.07695 -0.14330 D178 3.11152 -0.00012 0.00000 -0.11530 -0.11534 2.99618 D179 -2.83625 -0.00010 0.00000 -0.06996 -0.06992 -2.90616 D180 0.34162 -0.00033 0.00000 -0.10832 -0.10830 0.23332 D181 0.08315 0.00019 0.00000 0.14269 0.14256 0.22571 D182 -3.09063 0.00042 0.00000 0.17680 0.17661 -2.91402 Item Value Threshold Converged? Maximum Force 0.014010 0.000450 NO RMS Force 0.001459 0.000300 NO Maximum Displacement 0.337759 0.001800 NO RMS Displacement 0.027218 0.001200 NO Predicted change in Energy=-2.138169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721148 -0.281069 -0.445464 2 6 0 -0.312482 0.158876 -0.111342 3 6 0 -2.017090 2.254767 -0.427113 4 6 0 -2.716073 0.912387 -0.519076 5 1 0 -1.679340 -0.762699 -1.416859 6 1 0 -2.062650 -1.022871 0.263697 7 1 0 -3.252409 0.880993 -1.461438 8 1 0 -3.468140 0.834754 0.254865 9 6 0 0.178186 1.323276 -0.642282 10 1 0 1.235158 1.490638 -0.701568 11 6 0 -0.698869 2.391109 -0.833754 12 1 0 -0.308896 3.364694 -1.056417 13 1 0 -2.641799 3.125663 -0.428358 14 1 0 0.376275 -0.603457 0.197558 15 6 0 -0.762298 3.264755 1.833811 16 6 0 -1.655848 2.085573 1.725233 17 6 0 -0.891995 0.959127 1.923291 18 6 0 0.501349 1.380667 2.181985 19 8 0 0.532915 2.760167 1.934460 20 1 0 -2.702235 2.192535 1.916111 21 1 0 -1.241570 0.007558 2.236676 22 8 0 -1.000349 4.425550 1.855754 23 8 0 1.458311 0.773097 2.527531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513119 0.000000 3 C 2.553112 2.719955 0.000000 4 C 1.555517 2.551720 1.516251 0.000000 5 H 1.085045 2.102849 3.193551 2.164889 0.000000 6 H 1.081575 2.144824 3.349956 2.187446 1.743239 7 H 2.174248 3.314723 2.117332 1.084753 2.275578 8 H 2.188037 3.247937 2.141746 1.081950 2.923409 9 C 2.494019 1.370577 2.394412 2.925875 2.898562 10 H 3.456049 2.125357 3.352064 3.997487 3.752794 11 C 2.887275 2.377823 1.386237 2.520864 3.353780 12 H 3.957184 3.342223 2.132109 3.478081 4.363875 13 H 3.528982 3.785241 1.071786 2.216379 4.125872 14 H 2.217339 1.072826 3.779927 3.517665 2.618635 15 C 4.322887 3.692213 2.776032 3.858361 5.256253 16 C 3.212037 2.981577 2.188998 2.745426 4.240984 17 C 2.799389 2.261851 2.910141 3.048705 3.839427 18 C 3.821563 2.722947 3.730144 4.226916 4.722404 19 O 4.471460 3.415657 3.512119 4.471024 5.341909 20 H 3.557849 3.735941 2.442130 2.751201 4.570384 21 H 2.739923 2.529682 3.570315 3.253774 3.759423 22 O 5.288423 4.748382 3.310218 4.574477 6.171624 23 O 4.478719 3.236762 4.796215 5.169787 5.268941 6 7 8 9 10 6 H 0.000000 7 H 2.831310 0.000000 8 H 2.329432 1.730426 0.000000 9 C 3.368464 3.554661 3.786716 0.000000 10 H 4.257346 4.592094 4.844167 1.071781 0.000000 11 C 3.836608 3.032327 3.358004 1.395047 2.137471 12 H 4.906026 3.872607 4.254513 2.139193 2.453999 13 H 4.245550 2.545318 2.529407 3.353607 4.216485 14 H 2.475609 4.257136 4.105029 2.111130 2.435434 15 C 4.747621 4.768820 3.964789 3.284035 3.683132 16 C 3.458902 3.762299 2.647816 3.090292 3.821154 17 C 2.837782 4.127233 3.071748 2.803580 3.420112 18 C 4.003863 5.254989 4.446195 2.843274 2.977489 19 O 4.882600 5.421448 4.747283 2.971546 3.008902 20 H 3.671292 3.664789 2.278139 3.949407 4.779955 21 H 2.372468 4.299118 3.093452 3.469182 4.119100 22 O 5.774809 5.351581 4.641837 4.153701 4.488997 23 O 4.554955 6.173687 5.425748 3.462533 3.315380 11 12 13 14 15 11 C 0.000000 12 H 1.072160 0.000000 13 H 2.116340 2.427763 0.000000 14 H 3.344692 4.217599 4.838066 0.000000 15 C 2.807700 2.927282 2.944364 4.351636 0.000000 16 C 2.749104 3.344848 2.586859 3.700567 1.483472 17 C 3.112743 3.873683 3.644990 2.651101 2.311006 18 C 3.399440 3.883311 4.442779 2.808976 2.295172 19 O 3.052295 3.165351 3.974332 3.788843 1.393670 20 H 3.408030 3.992237 2.524068 4.499803 2.218059 21 H 3.924715 4.794238 4.334240 2.673718 3.316826 22 O 3.385748 3.175573 3.098585 5.471346 1.185156 23 O 4.309249 4.762781 5.575192 2.914529 3.408917 16 17 18 19 20 16 C 0.000000 17 C 1.375347 0.000000 18 C 2.314954 1.478522 0.000000 19 O 2.299899 2.296571 1.401885 0.000000 20 H 1.069020 2.190506 3.315535 3.284622 0.000000 21 H 2.179759 1.061083 2.219502 3.288919 2.647722 22 O 2.433558 3.468774 3.410694 2.265082 2.808276 23 O 3.473365 2.433856 1.185041 2.270801 4.438332 21 22 23 21 H 0.000000 22 O 4.440940 0.000000 23 O 2.821348 4.453843 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 -2.391766 0.812830 -0.415185 2 6 0 -1.233023 1.324498 0.412485 3 6 0 -1.260728 -1.388033 0.213572 4 6 0 -2.344381 -0.728791 -0.617159 5 1 0 -3.299757 1.068101 0.121202 6 1 0 -2.429653 1.324167 -1.367499 7 1 0 -3.295357 -1.162815 -0.327407 8 1 0 -2.209590 -0.976095 -1.661806 9 6 0 -0.783538 0.588626 1.477819 10 1 0 -0.215017 1.053583 2.258403 11 6 0 -0.823610 -0.803199 1.391939 12 1 0 -0.301078 -1.394855 2.117493 13 1 0 -1.138445 -2.446284 0.095775 14 1 0 -1.051143 2.381666 0.396032 15 6 0 1.471387 -1.114611 -0.195256 16 6 0 0.360396 -0.700915 -1.087020 17 6 0 0.319440 0.673775 -1.098272 18 6 0 1.407899 1.179343 -0.234742 19 8 0 1.936692 0.051858 0.409028 20 1 0 0.027326 -1.358749 -1.861050 21 1 0 -0.107664 1.285516 -1.852761 22 8 0 1.947578 -2.178977 0.016788 23 8 0 1.826720 2.272698 -0.051750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2383250 0.9008374 0.6793506 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 826.4394318554 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) = -605.608937882 A.U. after 15 cycles Convg = 0.8178D-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 -0.001669335 -0.001183333 -0.000065961 2 6 0.000400033 0.001178880 0.002283818 3 6 0.012842925 0.001254453 -0.002334046 4 6 -0.003849034 0.000384660 0.001627095 5 1 0.000237550 -0.000443407 0.000027817 6 1 -0.000447726 -0.000265198 -0.000699794 7 1 0.001967196 -0.000258987 -0.001233822 8 1 -0.000461856 -0.000489455 -0.000012018 9 6 -0.002331716 0.002511210 -0.001067534 10 1 -0.000009502 -0.000125666 -0.000059502 11 6 -0.007864985 -0.002638705 0.002866118 12 1 -0.000268166 -0.000046025 -0.000337004 13 1 -0.001867527 0.000969774 0.000530397 14 1 -0.000015730 -0.000842287 0.000645523 15 6 0.002568860 -0.012094844 0.002927729 16 6 0.000347407 0.000057935 -0.001880273 17 6 0.002376413 0.003385035 -0.002604419 18 6 -0.012025756 0.008123833 -0.003489569 19 8 -0.000351715 -0.001174094 0.003198622 20 1 0.002201135 -0.001081517 -0.001230047 21 1 -0.000389504 -0.003194802 0.000939547 22 8 -0.002476524 0.012660799 -0.002258489 23 8 0.011087557 -0.006688258 0.002225813 ------------------------------------------------------------------- Cartesian Forces: Max 0.012842925 RMS 0.003974314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013031693 RMS 0.001218966 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 27 28 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 --- -0.03293 0.00051 0.00212 0.00517 0.00568 Eigenvalues --- 0.00606 0.00677 0.00753 0.01036 0.01123 Eigenvalues --- 0.01179 0.01363 0.01517 0.01589 0.01866 Eigenvalues --- 0.01952 0.01964 0.02249 0.02320 0.02410 Eigenvalues --- 0.02565 0.02774 0.03132 0.03222 0.03484 Eigenvalues --- 0.03550 0.03843 0.03966 0.04856 0.05932 Eigenvalues --- 0.06313 0.06594 0.06774 0.08437 0.09585 Eigenvalues --- 0.11633 0.12621 0.13718 0.14213 0.16647 Eigenvalues --- 0.18844 0.20359 0.21262 0.22778 0.24395 Eigenvalues --- 0.25721 0.26137 0.26842 0.27756 0.28155 Eigenvalues --- 0.29430 0.29512 0.30075 0.31128 0.37274 Eigenvalues --- 0.39881 0.40211 0.40480 0.40575 0.40659 Eigenvalues --- 0.41642 0.71339 0.81863 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R25 1 -0.32182 -0.31266 -0.23677 -0.22723 -0.20368 R15 R7 R9 R22 R18 1 -0.20292 -0.20133 -0.15582 -0.13209 -0.12310 RFO step: Lambda0=1.786784860D-05 Lambda=-2.03825761D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01502736 RMS(Int)= 0.00049978 Iteration 2 RMS(Cart)= 0.00041587 RMS(Int)= 0.00018453 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00018453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85938 0.00122 0.00000 0.00973 0.00977 2.86915 R2 2.93950 -0.00046 0.00000 0.00512 0.00531 2.94481 R3 2.05044 0.00018 0.00000 0.00015 0.00015 2.05059 R4 2.04388 -0.00014 0.00000 -0.00015 -0.00015 2.04373 R5 2.59001 0.00043 0.00000 0.00070 0.00068 2.59069 R6 2.02735 0.00080 0.00000 0.00254 0.00253 2.02987 R7 5.63436 -0.00084 0.00000 -0.01680 -0.01702 5.61734 R8 4.27428 -0.00052 0.00000 -0.02161 -0.02146 4.25282 R9 4.78041 0.00042 0.00000 -0.05707 -0.05709 4.72331 R10 2.86530 0.00115 0.00000 0.00711 0.00706 2.87236 R11 2.61961 -0.00727 0.00000 -0.02915 -0.02919 2.59042 R12 2.02538 0.00153 0.00000 0.00593 0.00593 2.03131 R13 4.13661 -0.00023 0.00000 0.04438 0.04443 4.18104 R14 5.49937 -0.00056 0.00000 0.03223 0.03207 5.53144 R15 4.61496 -0.00059 0.00000 -0.00725 -0.00722 4.60774 R16 2.04989 0.00011 0.00000 0.00029 0.00029 2.05018 R17 2.04459 0.00000 0.00000 0.00027 0.00070 2.04529 R18 5.18810 0.00046 0.00000 0.03341 0.03318 5.22129 R19 5.00365 0.00061 0.00000 0.06569 0.06541 5.06906 R20 2.02537 -0.00003 0.00000 0.00045 0.00045 2.02583 R21 2.63626 -0.00077 0.00000 -0.00017 -0.00007 2.63618 R22 5.29800 -0.00112 0.00000 -0.02071 -0.02036 5.27763 R23 2.02609 -0.00007 0.00000 0.00018 0.00018 2.02627 R24 4.88846 0.00004 0.00000 0.03371 0.03364 4.92209 R25 5.00985 -0.00020 0.00000 -0.03769 -0.03759 4.97226 R26 2.80336 0.00033 0.00000 -0.00064 -0.00071 2.80264 R27 2.63366 -0.00033 0.00000 -0.00280 -0.00263 2.63102 R28 2.23962 0.01286 0.00000 0.01583 0.01583 2.25545 R29 2.59903 0.00005 0.00000 -0.00665 -0.00681 2.59222 R30 2.02015 -0.00207 0.00000 -0.00816 -0.00801 2.01214 R31 2.79400 -0.00058 0.00000 -0.00076 -0.00080 2.79320 R32 2.00516 0.00272 0.00000 0.00999 0.00996 2.01512 R33 2.64918 -0.00142 0.00000 -0.01219 -0.01206 2.63712 R34 2.23940 0.01303 0.00000 0.01710 0.01710 2.25651 A1 1.96365 -0.00101 0.00000 -0.00346 -0.00344 1.96022 A2 1.86594 0.00036 0.00000 -0.00456 -0.00432 1.86162 A3 1.92685 0.00045 0.00000 0.00809 0.00785 1.93470 A4 1.89953 0.00029 0.00000 0.00306 0.00291 1.90244 A5 1.93402 0.00035 0.00000 0.00084 0.00097 1.93499 A6 1.86997 -0.00040 0.00000 -0.00432 -0.00431 1.86566 A7 2.08836 -0.00062 0.00000 -0.00420 -0.00424 2.08412 A8 2.04279 -0.00035 0.00000 0.00089 0.00099 2.04378 A9 1.47510 0.00063 0.00000 0.00242 0.00225 1.47735 A10 1.63382 0.00062 0.00000 0.00906 0.00886 1.64268 A11 1.41582 0.00030 0.00000 0.00842 0.00835 1.42417 A12 2.07761 0.00092 0.00000 0.00458 0.00456 2.08217 A13 1.42116 -0.00078 0.00000 0.00326 0.00336 1.42453 A14 2.14346 0.00014 0.00000 0.00708 0.00714 2.15060 A15 2.17862 0.00003 0.00000 -0.01066 -0.01070 2.16791 A16 1.49676 -0.00049 0.00000 -0.01838 -0.01844 1.47832 A17 0.79741 0.00068 0.00000 0.00615 0.00615 0.80356 A18 2.10326 0.00054 0.00000 0.00308 0.00314 2.10640 A19 2.03825 -0.00071 0.00000 -0.01008 -0.01015 2.02811 A20 1.40306 0.00018 0.00000 0.00602 0.00590 1.40896 A21 1.47696 -0.00017 0.00000 -0.01352 -0.01348 1.46348 A22 2.06463 0.00013 0.00000 0.01281 0.01275 2.07738 A23 1.71035 0.00046 0.00000 -0.00507 -0.00503 1.70532 A24 1.48375 0.00038 0.00000 -0.00936 -0.00924 1.47451 A25 2.15406 0.00004 0.00000 -0.00374 -0.00398 2.15008 A26 2.19944 -0.00026 0.00000 -0.00982 -0.00985 2.18959 A27 1.42861 -0.00005 0.00000 -0.00024 -0.00022 1.42840 A28 0.82599 -0.00033 0.00000 -0.00618 -0.00624 0.81975 A29 1.96225 0.00004 0.00000 0.00031 0.00023 1.96248 A30 1.91256 -0.00036 0.00000 -0.00979 -0.00969 1.90287 A31 1.93445 -0.00029 0.00000 -0.00016 -0.00003 1.93442 A32 1.61298 0.00049 0.00000 -0.01459 -0.01470 1.59828 A33 1.88204 0.00013 0.00000 -0.00770 -0.00713 1.87491 A34 1.91833 0.00040 0.00000 0.00917 0.00899 1.92732 A35 1.85008 0.00009 0.00000 0.00828 0.00761 1.85768 A36 2.72253 -0.00014 0.00000 0.01565 0.01524 2.73778 A37 2.10267 -0.00041 0.00000 -0.00349 -0.00351 2.09915 A38 2.06962 -0.00031 0.00000 0.00390 0.00395 2.07357 A39 2.08620 0.00070 0.00000 -0.00171 -0.00174 2.08446 A40 2.03459 -0.00021 0.00000 -0.00888 -0.00883 2.02576 A41 1.55583 -0.00037 0.00000 0.00591 0.00595 1.56178 A42 2.07407 0.00121 0.00000 0.00287 0.00281 2.07689 A43 2.08991 -0.00073 0.00000 0.00115 0.00118 2.09109 A44 2.08852 -0.00043 0.00000 -0.00267 -0.00267 2.08585 A45 1.85176 -0.00026 0.00000 0.00316 0.00243 1.85418 A46 2.29017 0.00003 0.00000 -0.00094 -0.00064 2.28953 A47 2.14117 0.00024 0.00000 -0.00200 -0.00170 2.13947 A48 1.06859 -0.00035 0.00000 0.00011 0.00009 1.06868 A49 0.92017 -0.00015 0.00000 0.00065 0.00069 0.92086 A50 1.22501 -0.00021 0.00000 0.00086 0.00093 1.22594 A51 1.48944 0.00002 0.00000 -0.00103 -0.00105 1.48839 A52 1.86226 0.00022 0.00000 0.02053 0.02046 1.88272 A53 2.23402 -0.00037 0.00000 -0.03471 -0.03461 2.19941 A54 0.89892 0.00031 0.00000 -0.00792 -0.00778 0.89114 A55 1.68095 0.00002 0.00000 0.00512 0.00516 1.68611 A56 0.85538 0.00025 0.00000 -0.00637 -0.00634 0.84904 A57 2.25507 0.00028 0.00000 0.00515 0.00506 2.26014 A58 1.55301 -0.00002 0.00000 0.00847 0.00839 1.56140 A59 1.38036 -0.00020 0.00000 -0.03345 -0.03341 1.34696 A60 1.00837 0.00027 0.00000 -0.01364 -0.01350 0.99487 A61 2.54706 0.00029 0.00000 -0.01009 -0.01022 2.53684 A62 1.64406 -0.00007 0.00000 0.01846 0.01828 1.66234 A63 1.01980 -0.00016 0.00000 -0.03439 -0.03433 0.98547 A64 1.54170 0.00002 0.00000 0.00155 0.00162 1.54333 A65 2.29277 0.00015 0.00000 -0.00268 -0.00276 2.29001 A66 1.30296 0.00004 0.00000 -0.01746 -0.01746 1.28549 A67 1.88174 -0.00008 0.00000 0.00138 0.00136 1.88310 A68 2.09092 0.00021 0.00000 0.00743 0.00737 2.09828 A69 2.21413 -0.00018 0.00000 0.00220 0.00199 2.21612 A70 1.08156 -0.00037 0.00000 -0.00346 -0.00347 1.07809 A71 1.58761 0.00040 0.00000 0.02077 0.02090 1.60850 A72 0.86407 -0.00094 0.00000 -0.00575 -0.00581 0.85826 A73 1.49234 -0.00018 0.00000 0.00109 0.00108 1.49342 A74 1.95921 -0.00038 0.00000 0.00160 0.00153 1.96074 A75 2.10649 0.00036 0.00000 -0.00228 -0.00240 2.10409 A76 0.79295 0.00056 0.00000 0.00621 0.00619 0.79915 A77 1.54463 -0.00066 0.00000 0.00616 0.00610 1.55074 A78 1.33188 0.00051 0.00000 0.01564 0.01577 1.34765 A79 2.10890 0.00006 0.00000 -0.02102 -0.02100 2.08790 A80 2.28458 -0.00002 0.00000 0.00928 0.00914 2.29371 A81 1.40109 0.00036 0.00000 0.01964 0.01976 1.42085 A82 1.39112 -0.00036 0.00000 -0.02766 -0.02763 1.36348 A83 1.89133 -0.00030 0.00000 -0.00056 -0.00077 1.89057 A84 2.20689 0.00039 0.00000 0.00513 0.00510 2.21199 A85 2.11120 -0.00008 0.00000 -0.00364 -0.00345 2.10775 A86 1.84511 0.00055 0.00000 0.00720 0.00656 1.85166 A87 2.29944 0.00010 0.00000 -0.00445 -0.00416 2.29528 A88 2.13864 -0.00066 0.00000 -0.00273 -0.00243 2.13620 A89 1.92634 0.00025 0.00000 0.00488 0.00422 1.93056 D1 -0.66736 0.00025 0.00000 0.01279 0.01288 -0.65448 D2 2.88268 0.00016 0.00000 0.00837 0.00834 2.89102 D3 0.67446 -0.00013 0.00000 0.01906 0.01915 0.69361 D4 1.10163 -0.00001 0.00000 0.01617 0.01622 1.11785 D5 1.47643 0.00048 0.00000 0.02513 0.02522 1.50165 D6 1.41695 0.00025 0.00000 0.01159 0.01169 1.42864 D7 -1.31619 0.00016 0.00000 0.00717 0.00714 -1.30904 D8 2.75877 -0.00014 0.00000 0.01786 0.01795 2.77672 D9 -3.09724 -0.00002 0.00000 0.01497 0.01502 -3.08222 D10 -2.72244 0.00047 0.00000 0.02393 0.02403 -2.69841 D11 -2.83791 0.00020 0.00000 0.00811 0.00820 -2.82972 D12 0.71213 0.00011 0.00000 0.00369 0.00366 0.71579 D13 -1.49609 -0.00018 0.00000 0.01437 0.01446 -1.48163 D14 -1.06892 -0.00006 0.00000 0.01148 0.01153 -1.05739 D15 -0.69412 0.00043 0.00000 0.02044 0.02054 -0.67358 D16 0.13612 0.00032 0.00000 -0.01362 -0.01359 0.12253 D17 2.22875 0.00026 0.00000 -0.02979 -0.02890 2.19984 D18 -2.01862 -0.00001 0.00000 -0.02569 -0.02549 -2.04411 D19 -0.74190 0.00030 0.00000 -0.01286 -0.01280 -0.75470 D20 -1.92854 0.00030 0.00000 -0.00785 -0.00803 -1.93657 D21 0.16409 0.00025 0.00000 -0.02402 -0.02334 0.14075 D22 2.19991 -0.00003 0.00000 -0.01992 -0.01993 2.17998 D23 -2.80656 0.00028 0.00000 -0.00709 -0.00723 -2.81379 D24 2.30271 0.00042 0.00000 -0.00493 -0.00511 2.29761 D25 -1.88784 0.00036 0.00000 -0.02110 -0.02042 -1.90826 D26 0.14797 0.00008 0.00000 -0.01700 -0.01701 0.13097 D27 1.42470 0.00039 0.00000 -0.00417 -0.00431 1.42038 D28 -2.77935 0.00040 0.00000 -0.00111 -0.00124 -2.78059 D29 0.60024 0.00037 0.00000 0.00524 0.00509 0.60533 D30 -0.05433 0.00018 0.00000 0.00249 0.00251 -0.05182 D31 -2.95792 0.00016 0.00000 0.00883 0.00884 -2.94908 D32 2.13136 -0.00004 0.00000 -0.00709 -0.00706 2.12430 D33 -0.77223 -0.00006 0.00000 -0.00074 -0.00073 -0.77297 D34 1.77667 0.00035 0.00000 -0.01432 -0.01438 1.76229 D35 -1.12692 0.00033 0.00000 -0.00797 -0.00805 -1.13498 D36 -1.10192 -0.00049 0.00000 -0.00594 -0.00598 -1.10790 D37 -0.42332 -0.00006 0.00000 -0.00905 -0.00903 -0.43235 D38 -0.12186 -0.00003 0.00000 -0.01536 -0.01527 -0.13713 D39 -1.12306 -0.00028 0.00000 -0.00125 -0.00133 -1.12439 D40 -2.63889 -0.00028 0.00000 -0.00054 -0.00067 -2.63956 D41 0.03550 -0.00004 0.00000 -0.01062 -0.01066 0.02484 D42 1.01236 -0.00113 0.00000 -0.01150 -0.01154 1.00082 D43 1.69097 -0.00069 0.00000 -0.01461 -0.01459 1.67638 D44 1.99242 -0.00066 0.00000 -0.02092 -0.02083 1.97159 D45 0.99123 -0.00091 0.00000 -0.00681 -0.00689 0.98434 D46 -0.52461 -0.00092 0.00000 -0.00610 -0.00623 -0.53084 D47 2.14979 -0.00068 0.00000 -0.01618 -0.01622 2.13356 D48 3.09881 -0.00053 0.00000 -0.00586 -0.00590 3.09290 D49 -2.50577 -0.00010 0.00000 -0.00897 -0.00895 -2.51473 D50 -2.20432 -0.00007 0.00000 -0.01528 -0.01520 -2.21951 D51 3.07767 -0.00032 0.00000 -0.00117 -0.00125 3.07642 D52 1.56183 -0.00033 0.00000 -0.00046 -0.00059 1.56124 D53 -2.04695 -0.00009 0.00000 -0.01054 -0.01059 -2.05754 D54 -2.54941 -0.00032 0.00000 -0.01551 -0.01556 -2.56497 D55 -1.87080 0.00012 0.00000 -0.01861 -0.01861 -1.88941 D56 -1.56935 0.00015 0.00000 -0.02492 -0.02485 -1.59420 D57 -2.57055 -0.00011 0.00000 -0.01082 -0.01090 -2.58145 D58 2.19680 -0.00011 0.00000 -0.01011 -0.01025 2.18655 D59 -1.41199 0.00013 0.00000 -0.02019 -0.02024 -1.43223 D60 -1.12578 -0.00063 0.00000 -0.00201 -0.00209 -1.12787 D61 -3.13019 -0.00004 0.00000 0.00738 0.00742 -3.12277 D62 0.46290 0.00010 0.00000 0.00954 0.00951 0.47241 D63 -1.64734 0.00043 0.00000 0.02675 0.02616 -1.62118 D64 2.62662 0.00004 0.00000 0.01636 0.01636 2.64298 D65 -3.09713 0.00000 0.00000 0.02746 0.02746 -3.06967 D66 1.07582 0.00034 0.00000 0.04467 0.04411 1.11992 D67 -0.93342 -0.00005 0.00000 0.03427 0.03431 -0.89910 D68 -0.90438 -0.00031 0.00000 0.01782 0.01774 -0.88664 D69 -3.01462 0.00002 0.00000 0.03503 0.03439 -2.98023 D70 1.25933 -0.00036 0.00000 0.02463 0.02459 1.28393 D71 -1.73478 -0.00001 0.00000 0.02199 0.02218 -1.71260 D72 2.43817 0.00033 0.00000 0.03920 0.03883 2.47699 D73 0.42893 -0.00006 0.00000 0.02880 0.02903 0.45797 D74 -0.59656 -0.00022 0.00000 0.00445 0.00447 -0.59209 D75 2.80939 -0.00040 0.00000 -0.00083 -0.00076 2.80863 D76 2.96964 0.00007 0.00000 -0.00835 -0.00856 2.96108 D77 0.09240 -0.00011 0.00000 -0.01362 -0.01379 0.07861 D78 1.13658 0.00017 0.00000 -0.00209 -0.00216 1.13442 D79 -1.74066 -0.00001 0.00000 -0.00736 -0.00739 -1.74805 D80 0.72575 0.00010 0.00000 0.00495 0.00486 0.73061 D81 -2.15148 -0.00008 0.00000 -0.00032 -0.00037 -2.15186 D82 1.23571 0.00002 0.00000 -0.01528 -0.01528 1.22043 D83 -1.64152 -0.00016 0.00000 -0.02055 -0.02051 -1.66203 D84 -0.98674 -0.00039 0.00000 -0.00080 -0.00080 -0.98754 D85 -2.50020 -0.00022 0.00000 -0.00590 -0.00595 -2.50614 D86 0.85650 -0.00014 0.00000 0.01987 0.01978 0.87628 D87 1.18420 0.00009 0.00000 -0.00475 -0.00468 1.17952 D88 1.74106 0.00036 0.00000 -0.00094 -0.00092 1.74014 D89 1.20253 0.00025 0.00000 -0.00331 -0.00320 1.19934 D90 2.55641 0.00063 0.00000 0.01838 0.01862 2.57504 D91 -0.11027 0.00088 0.00000 0.02829 0.02835 -0.08192 D92 -0.94711 -0.00034 0.00000 -0.00905 -0.00902 -0.95613 D93 -0.39025 -0.00007 0.00000 -0.00525 -0.00527 -0.39551 D94 -0.92877 -0.00018 0.00000 -0.00762 -0.00754 -0.93632 D95 0.42511 0.00020 0.00000 0.01407 0.01428 0.43938 D96 -2.24158 0.00046 0.00000 0.02398 0.02401 -2.21757 D97 -3.07042 -0.00072 0.00000 -0.01461 -0.01468 -3.08509 D98 -2.51356 -0.00044 0.00000 -0.01080 -0.01092 -2.52447 D99 -3.05208 -0.00055 0.00000 -0.01318 -0.01320 -3.06528 D100 -1.69820 -0.00017 0.00000 0.00851 0.00862 -1.68958 D101 1.91830 0.00008 0.00000 0.01842 0.01835 1.93665 D102 2.78185 -0.00025 0.00000 -0.02770 -0.02759 2.75426 D103 -2.94447 0.00002 0.00000 -0.02389 -0.02383 -2.96831 D104 2.80019 -0.00009 0.00000 -0.02626 -0.02611 2.77407 D105 -2.12912 0.00029 0.00000 -0.00458 -0.00429 -2.13341 D106 1.48738 0.00055 0.00000 0.00533 0.00544 1.49282 D107 0.40946 0.00034 0.00000 0.00927 0.00928 0.41874 D108 2.53434 0.00026 0.00000 0.01542 0.01532 2.54965 D109 1.82473 0.00029 0.00000 0.03754 0.03750 1.86223 D110 -0.13629 0.00033 0.00000 0.02668 0.02662 -0.10967 D111 -2.36876 0.00048 0.00000 0.02082 0.02081 -2.34795 D112 -2.32726 0.00035 0.00000 0.06784 0.06829 -2.25898 D113 -0.20239 0.00027 0.00000 0.07399 0.07433 -0.12806 D114 -0.91200 0.00030 0.00000 0.09611 0.09651 -0.81549 D115 -2.87302 0.00034 0.00000 0.08525 0.08563 -2.78739 D116 1.17770 0.00048 0.00000 0.07939 0.07982 1.25752 D117 0.04836 -0.00011 0.00000 -0.01288 -0.01289 0.03547 D118 2.92581 0.00002 0.00000 -0.00702 -0.00708 2.91873 D119 -2.85753 0.00002 0.00000 -0.00634 -0.00636 -2.86388 D120 0.01992 0.00015 0.00000 -0.00048 -0.00055 0.01937 D121 -0.75652 -0.00025 0.00000 -0.01363 -0.01358 -0.77009 D122 2.12093 -0.00012 0.00000 -0.00778 -0.00777 2.11316 D123 2.53176 -0.00039 0.00000 -0.00092 -0.00101 2.53076 D124 -1.41029 0.00001 0.00000 0.00120 0.00123 -1.40906 D125 2.06434 -0.00031 0.00000 0.00829 0.00833 2.07267 D126 0.15642 -0.00011 0.00000 0.01229 0.01237 0.16879 D127 -1.90513 -0.00030 0.00000 0.00888 0.00888 -1.89625 D128 0.38615 -0.00092 0.00000 0.00032 0.00025 0.38640 D129 2.72728 -0.00052 0.00000 0.00244 0.00248 2.72976 D130 -0.08127 -0.00084 0.00000 0.00953 0.00958 -0.07169 D131 -1.98919 -0.00065 0.00000 0.01353 0.01362 -1.97557 D132 2.23244 -0.00083 0.00000 0.01012 0.01014 2.24258 D133 -0.72654 -0.00042 0.00000 -0.03566 -0.03563 -0.76218 D134 -1.80528 -0.00006 0.00000 -0.03649 -0.03646 -1.84174 D135 -1.68920 -0.00034 0.00000 -0.05159 -0.05157 -1.74078 D136 -2.10815 -0.00038 0.00000 -0.06672 -0.06596 -2.17410 D137 -2.20359 -0.00044 0.00000 -0.03388 -0.03385 -2.23745 D138 0.12195 -0.00029 0.00000 -0.03578 -0.03581 0.08613 D139 2.83640 -0.00045 0.00000 -0.01265 -0.01257 2.82383 D140 2.42965 -0.00059 0.00000 -0.05313 -0.05320 2.37645 D141 1.35091 -0.00023 0.00000 -0.05395 -0.05403 1.29688 D142 1.46699 -0.00051 0.00000 -0.06906 -0.06914 1.39785 D143 1.04804 -0.00055 0.00000 -0.08418 -0.08352 0.96452 D144 0.95260 -0.00061 0.00000 -0.05134 -0.05142 0.90118 D145 -3.00505 -0.00046 0.00000 -0.05324 -0.05338 -3.05843 D146 -0.29059 -0.00062 0.00000 -0.03011 -0.03014 -0.32073 D147 -0.21818 0.00058 0.00000 0.06176 0.06187 -0.15631 D148 2.91037 0.00072 0.00000 0.07737 0.07757 2.98793 D149 0.99334 -0.00022 0.00000 -0.01174 -0.01182 0.98152 D150 0.68012 -0.00010 0.00000 -0.02297 -0.02315 0.65697 D151 2.30306 0.00012 0.00000 0.00706 0.00709 2.31015 D152 -1.24366 0.00009 0.00000 0.00835 0.00834 -1.23533 D153 1.38555 -0.00025 0.00000 -0.01733 -0.01741 1.36814 D154 1.07234 -0.00013 0.00000 -0.02855 -0.02875 1.04359 D155 2.69527 0.00009 0.00000 0.00147 0.00150 2.69677 D156 -0.85145 0.00006 0.00000 0.00276 0.00275 -0.84870 D157 0.51944 -0.00047 0.00000 -0.01903 -0.01902 0.50042 D158 0.20622 -0.00035 0.00000 -0.03026 -0.03036 0.17587 D159 1.82916 -0.00013 0.00000 -0.00023 -0.00011 1.82905 D160 -1.71756 -0.00016 0.00000 0.00106 0.00114 -1.71643 D161 -1.29607 -0.00050 0.00000 -0.02115 -0.02117 -1.31724 D162 -1.60928 -0.00038 0.00000 -0.03237 -0.03251 -1.64180 D163 0.01365 -0.00015 0.00000 -0.00234 -0.00227 0.01139 D164 2.75011 -0.00019 0.00000 -0.00106 -0.00102 2.74910 D165 2.31150 -0.00045 0.00000 -0.04802 -0.04812 2.26338 D166 1.99829 -0.00033 0.00000 -0.05924 -0.05946 1.93883 D167 -2.66196 -0.00011 0.00000 -0.02921 -0.02922 -2.69118 D168 0.07450 -0.00014 0.00000 -0.02793 -0.02797 0.04653 D169 1.75787 0.00033 0.00000 0.05007 0.05013 1.80800 D170 -1.38583 0.00035 0.00000 0.06226 0.06221 -1.32362 D171 0.71179 0.00047 0.00000 0.04461 0.04470 0.75649 D172 -2.43192 0.00048 0.00000 0.05680 0.05679 -2.37513 D173 1.31805 0.00000 0.00000 0.05118 0.05123 1.36928 D174 -1.82565 0.00002 0.00000 0.06337 0.06331 -1.76234 D175 2.12590 0.00051 0.00000 0.05411 0.05423 2.18014 D176 -1.01780 0.00053 0.00000 0.06630 0.06632 -0.95148 D177 -0.14330 0.00045 0.00000 0.03866 0.03875 -0.10455 D178 2.99618 0.00047 0.00000 0.05085 0.05083 3.04701 D179 -2.90616 0.00035 0.00000 0.03510 0.03528 -2.87089 D180 0.23332 0.00037 0.00000 0.04728 0.04736 0.28068 D181 0.22571 -0.00057 0.00000 -0.06264 -0.06279 0.16292 D182 -2.91402 -0.00059 0.00000 -0.07343 -0.07350 -2.98752 Item Value Threshold Converged? Maximum Force 0.013032 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.139618 0.001800 NO RMS Displacement 0.015031 0.001200 NO Predicted change in Energy=-1.207104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735885 -0.283607 -0.436740 2 6 0 -0.320702 0.155234 -0.105268 3 6 0 -2.011084 2.260295 -0.440119 4 6 0 -2.721537 0.919674 -0.531542 5 1 0 -1.690088 -0.779611 -1.400784 6 1 0 -2.089029 -1.015547 0.276831 7 1 0 -3.229725 0.885967 -1.489475 8 1 0 -3.491078 0.847530 0.226101 9 6 0 0.167739 1.316969 -0.644950 10 1 0 1.225267 1.481603 -0.706250 11 6 0 -0.704995 2.388346 -0.836093 12 1 0 -0.308464 3.359200 -1.059557 13 1 0 -2.640771 3.131413 -0.429892 14 1 0 0.366694 -0.607273 0.210797 15 6 0 -0.767215 3.266561 1.859902 16 6 0 -1.645406 2.078038 1.734340 17 6 0 -0.872052 0.960808 1.922487 18 6 0 0.515330 1.395533 2.188857 19 8 0 0.528520 2.779248 2.008343 20 1 0 -2.693688 2.166418 1.898811 21 1 0 -1.208912 -0.004470 2.225597 22 8 0 -1.017398 4.433499 1.846181 23 8 0 1.493480 0.780263 2.489724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518287 0.000000 3 C 2.558746 2.720441 0.000000 4 C 1.558327 2.555404 1.519989 0.000000 5 H 1.085126 2.104166 3.204207 2.169571 0.000000 6 H 1.081494 2.154926 3.354285 2.190574 1.740462 7 H 2.169727 3.303395 2.115422 1.084908 2.269912 8 H 2.190783 3.261957 2.151774 1.082322 2.921969 9 C 2.495792 1.370934 2.383084 2.918667 2.901457 10 H 3.457893 2.123784 3.339335 3.990432 3.754299 11 C 2.891635 2.380878 1.370789 2.513203 3.365299 12 H 3.961752 3.343085 2.119012 3.471744 4.376652 13 H 3.532878 3.787578 1.074922 2.215546 4.140355 14 H 2.223713 1.074163 3.781596 3.524174 2.618634 15 C 4.337808 3.706970 2.801763 3.878950 5.277809 16 C 3.209228 2.972570 2.212512 2.762985 4.242305 17 C 2.803699 2.250495 2.927110 3.073199 3.839580 18 C 3.844638 2.738668 3.747279 4.254918 4.741375 19 O 4.526261 3.474763 3.565651 4.524588 5.404613 20 H 3.517785 3.700306 2.438310 2.731623 4.535816 21 H 2.728306 2.499471 3.588688 3.277788 3.739386 22 O 5.289522 4.753640 3.307174 4.572158 6.178334 23 O 4.486068 3.227368 4.801713 5.187857 5.263494 6 7 8 9 10 6 H 0.000000 7 H 2.834922 0.000000 8 H 2.332246 1.735795 0.000000 9 C 3.373916 3.527286 3.790256 0.000000 10 H 4.264594 4.562366 4.849251 1.072021 0.000000 11 C 3.839354 3.009703 3.356282 1.395009 2.136575 12 H 4.908641 3.851685 4.253284 2.137610 2.450006 13 H 4.242776 2.551786 2.523780 3.350550 4.212422 14 H 2.490305 4.249108 4.122995 2.115324 2.437525 15 C 4.752867 4.790564 3.992548 3.308978 3.706912 16 C 3.448391 3.784717 2.682432 3.086704 3.814837 17 C 2.845206 4.147977 3.122476 2.792804 3.402975 18 C 4.031356 5.274014 4.494889 2.856126 2.982124 19 O 4.924445 5.472079 4.802612 3.050965 3.088423 20 H 3.622338 3.661608 2.274479 3.921741 4.755369 21 H 2.365284 4.321843 3.151534 3.446942 4.090155 22 O 5.770906 5.348456 4.647895 4.162097 4.500905 23 O 4.577794 6.176882 5.474882 3.445552 3.282997 11 12 13 14 15 11 C 0.000000 12 H 1.072255 0.000000 13 H 2.112907 2.426524 0.000000 14 H 3.349363 4.219307 4.840775 0.000000 15 C 2.836110 2.956734 2.961694 4.360262 0.000000 16 C 2.754594 3.351812 2.604659 3.685190 1.483095 17 C 3.110553 3.868140 3.656991 2.631207 2.308983 18 C 3.409574 3.884176 4.453325 2.818873 2.292134 19 O 3.124928 3.232475 4.014151 3.837432 1.392278 20 H 3.388784 3.982959 2.521284 4.461916 2.218812 21 H 3.918348 4.787204 4.351506 2.627798 3.320915 22 O 3.387453 3.178053 3.084036 5.477187 1.193535 23 O 4.298870 4.742923 5.580690 2.896276 3.418932 16 17 18 19 20 16 C 0.000000 17 C 1.371744 0.000000 18 C 2.311099 1.478096 0.000000 19 O 2.300592 2.296888 1.395503 0.000000 20 H 1.064781 2.184586 3.313034 3.281795 0.000000 21 H 2.183736 1.066355 2.221344 3.288610 2.650303 22 O 2.440307 3.476569 3.419931 2.269957 2.819995 23 O 3.479574 2.439282 1.194092 2.271303 4.450055 21 22 23 21 H 0.000000 22 O 4.458274 0.000000 23 O 2.826392 4.479374 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 -2.395213 0.816237 -0.436032 2 6 0 -1.233551 1.332473 0.394174 3 6 0 -1.274292 -1.383140 0.237364 4 6 0 -2.359693 -0.732534 -0.604647 5 1 0 -3.302069 1.093506 0.091445 6 1 0 -2.428786 1.307875 -1.398733 7 1 0 -3.310547 -1.145094 -0.284184 8 1 0 -2.243494 -1.003817 -1.645956 9 6 0 -0.795764 0.600864 1.467743 10 1 0 -0.227850 1.070486 2.246304 11 6 0 -0.837414 -0.791582 1.394196 12 1 0 -0.315977 -1.375040 2.127279 13 1 0 -1.150614 -2.443898 0.115080 14 1 0 -1.043000 2.389206 0.365337 15 6 0 1.479354 -1.120875 -0.208200 16 6 0 0.361110 -0.694343 -1.084084 17 6 0 0.328118 0.676999 -1.087809 18 6 0 1.427628 1.170551 -0.232092 19 8 0 1.992177 0.041107 0.362103 20 1 0 -0.003546 -1.345784 -1.843300 21 1 0 -0.104162 1.302597 -1.835387 22 8 0 1.922817 -2.203235 0.029206 23 8 0 1.826049 2.274885 -0.014005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366593 0.8947170 0.6728988 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 824.6827885902 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) = -605.610000211 A.U. after 13 cycles Convg = 0.7480D-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 0.000554267 0.000309637 0.000579527 2 6 -0.000422267 0.000609080 -0.000336826 3 6 -0.002188565 0.000069341 -0.000071330 4 6 -0.001020702 0.000036345 0.000655882 5 1 -0.000088715 0.000085671 -0.000015994 6 1 0.000188020 0.000041641 0.000157243 7 1 0.000890357 0.000181281 -0.000416710 8 1 -0.000061035 0.000293612 -0.000344723 9 6 0.000376608 -0.001290480 0.000436650 10 1 0.000063792 -0.000139639 0.000026621 11 6 0.000904168 0.000592095 -0.000424015 12 1 -0.000007851 -0.000000308 -0.000135900 13 1 0.000390205 -0.000351034 0.000286819 14 1 -0.000391379 0.000099860 -0.000101866 15 6 -0.001545898 0.003725239 0.000521155 16 6 0.001763635 -0.000706864 0.000133083 17 6 -0.000504349 -0.000569932 0.000093358 18 6 0.003620074 -0.002044082 0.000993669 19 8 -0.000385890 0.000101133 0.000407984 20 1 -0.000450565 -0.000205667 -0.000302006 21 1 0.000703727 0.000783949 -0.000361027 22 8 0.000893771 -0.003540692 -0.000571679 23 8 -0.003281407 0.001919812 -0.001209915 ------------------------------------------------------------------- Cartesian Forces: Max 0.003725239 RMS 0.001099318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003982051 RMS 0.000338200 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 24 27 28 33 34 43 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 --- -0.03231 -0.00057 0.00209 0.00531 0.00547 Eigenvalues --- 0.00618 0.00696 0.00758 0.01040 0.01125 Eigenvalues --- 0.01178 0.01372 0.01522 0.01585 0.01869 Eigenvalues --- 0.01955 0.01966 0.02251 0.02344 0.02425 Eigenvalues --- 0.02564 0.02771 0.03139 0.03216 0.03484 Eigenvalues --- 0.03555 0.03841 0.03963 0.04881 0.05954 Eigenvalues --- 0.06332 0.06599 0.06802 0.08449 0.09592 Eigenvalues --- 0.11665 0.12668 0.13789 0.14281 0.16658 Eigenvalues --- 0.18867 0.20481 0.21385 0.22812 0.24555 Eigenvalues --- 0.25746 0.26152 0.26815 0.27815 0.28198 Eigenvalues --- 0.29519 0.29573 0.30083 0.31194 0.37328 Eigenvalues --- 0.39883 0.40213 0.40481 0.40578 0.40660 Eigenvalues --- 0.41825 0.71787 0.81975 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R15 1 -0.32474 -0.31243 -0.23929 -0.22977 -0.20345 R25 R7 R9 R22 R18 1 -0.20227 -0.20098 -0.15622 -0.13296 -0.12477 RFO step: Lambda0=7.657002383D-07 Lambda=-1.14208148D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.04024277 RMS(Int)= 0.00260204 Iteration 2 RMS(Cart)= 0.00195200 RMS(Int)= 0.00120651 Iteration 3 RMS(Cart)= 0.00000769 RMS(Int)= 0.00120647 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00120647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86915 -0.00058 0.00000 -0.00743 -0.00571 2.86344 R2 2.94481 0.00006 0.00000 0.00276 0.00494 2.94975 R3 2.05059 -0.00003 0.00000 -0.00027 -0.00027 2.05032 R4 2.04373 0.00001 0.00000 0.00035 0.00035 2.04407 R5 2.59069 -0.00056 0.00000 -0.00708 -0.00571 2.58498 R6 2.02987 -0.00026 0.00000 -0.00199 -0.00136 2.02851 R7 5.61734 -0.00008 0.00000 -0.03931 -0.04251 5.57483 R8 4.25282 0.00000 0.00000 -0.03631 -0.03656 4.21626 R9 4.72331 -0.00032 0.00000 -0.07760 -0.07677 4.64654 R10 2.87236 -0.00036 0.00000 -0.00763 -0.00772 2.86464 R11 2.59042 0.00097 0.00000 0.00635 0.00701 2.59743 R12 2.03131 -0.00046 0.00000 -0.00370 -0.00329 2.02802 R13 4.18104 0.00015 0.00000 0.03842 0.03799 4.21903 R14 5.53144 0.00016 0.00000 0.04275 0.04088 5.57231 R15 4.60774 0.00002 0.00000 0.03486 0.03489 4.64263 R16 2.05018 -0.00005 0.00000 -0.00010 -0.00010 2.05008 R17 2.04529 -0.00022 0.00000 -0.00497 -0.00028 2.04501 R18 5.22129 -0.00015 0.00000 0.02073 0.01835 5.23964 R19 5.06906 -0.00010 0.00000 0.10041 0.09945 5.16851 R20 2.02583 0.00004 0.00000 0.00043 0.00043 2.02625 R21 2.63618 0.00048 0.00000 0.00646 0.00794 2.64412 R22 5.27763 0.00004 0.00000 -0.03476 -0.03375 5.24389 R23 2.02627 0.00003 0.00000 0.00000 0.00000 2.02627 R24 4.92209 -0.00006 0.00000 0.01048 0.01045 4.93254 R25 4.97226 -0.00013 0.00000 -0.04029 -0.03983 4.93243 R26 2.80264 -0.00031 0.00000 -0.00815 -0.00887 2.79377 R27 2.63102 -0.00009 0.00000 0.00527 0.00640 2.63742 R28 2.25545 -0.00364 0.00000 -0.01237 -0.01237 2.24309 R29 2.59222 -0.00011 0.00000 -0.00834 -0.00802 2.58420 R30 2.01214 0.00037 0.00000 0.00071 0.00130 2.01344 R31 2.79320 0.00007 0.00000 0.00931 0.00916 2.80235 R32 2.01512 -0.00079 0.00000 -0.00789 -0.00804 2.00708 R33 2.63712 0.00008 0.00000 -0.00136 -0.00020 2.63692 R34 2.25651 -0.00398 0.00000 -0.01682 -0.01682 2.23969 A1 1.96022 0.00027 0.00000 0.00831 0.00718 1.96740 A2 1.86162 -0.00011 0.00000 -0.00241 -0.00106 1.86055 A3 1.93470 -0.00012 0.00000 -0.00330 -0.00404 1.93066 A4 1.90244 -0.00013 0.00000 -0.01229 -0.01246 1.88998 A5 1.93499 -0.00002 0.00000 0.00973 0.01064 1.94562 A6 1.86566 0.00010 0.00000 -0.00131 -0.00152 1.86414 A7 2.08412 0.00015 0.00000 0.01179 0.01160 2.09572 A8 2.04378 0.00000 0.00000 -0.01290 -0.01189 2.03188 A9 1.47735 -0.00013 0.00000 -0.02573 -0.02712 1.45024 A10 1.64268 -0.00014 0.00000 0.00218 0.00068 1.64336 A11 1.42417 -0.00004 0.00000 0.02144 0.02094 1.44511 A12 2.08217 -0.00017 0.00000 0.00138 0.00100 2.08317 A13 1.42453 0.00024 0.00000 0.02640 0.02691 1.45144 A14 2.15060 0.00003 0.00000 0.00613 0.00483 2.15543 A15 2.16791 -0.00001 0.00000 0.00353 0.00271 2.17062 A16 1.47832 0.00006 0.00000 -0.03275 -0.03217 1.44615 A17 0.80356 -0.00014 0.00000 0.00577 0.00631 0.80987 A18 2.10640 -0.00009 0.00000 -0.00352 -0.00272 2.10368 A19 2.02811 0.00013 0.00000 0.00743 0.00765 2.03576 A20 1.40896 -0.00005 0.00000 0.02853 0.02760 1.43656 A21 1.46348 -0.00004 0.00000 -0.03052 -0.03112 1.43235 A22 2.07738 -0.00001 0.00000 0.00078 0.00007 2.07746 A23 1.70532 -0.00007 0.00000 0.00414 0.00395 1.70927 A24 1.47451 -0.00004 0.00000 -0.02199 -0.02111 1.45340 A25 2.15008 0.00002 0.00000 0.00709 0.00561 2.15569 A26 2.18959 -0.00001 0.00000 -0.01847 -0.01950 2.17008 A27 1.42840 0.00001 0.00000 0.01517 0.01618 1.44457 A28 0.81975 0.00002 0.00000 -0.00907 -0.00875 0.81100 A29 1.96248 -0.00008 0.00000 -0.00332 -0.00483 1.95765 A30 1.90287 0.00010 0.00000 -0.00214 -0.00053 1.90234 A31 1.93442 0.00008 0.00000 0.01342 0.01507 1.94949 A32 1.59828 -0.00021 0.00000 -0.04939 -0.05067 1.54761 A33 1.87491 -0.00005 0.00000 -0.01085 -0.00833 1.86658 A34 1.92732 -0.00003 0.00000 -0.00070 -0.00195 1.92537 A35 1.85768 -0.00002 0.00000 0.00311 -0.00009 1.85760 A36 2.73778 0.00008 0.00000 0.03115 0.02900 2.76677 A37 2.09915 0.00007 0.00000 -0.00328 -0.00317 2.09598 A38 2.07357 0.00002 0.00000 -0.00152 -0.00184 2.07173 A39 2.08446 -0.00008 0.00000 0.00403 0.00418 2.08864 A40 2.02576 0.00003 0.00000 -0.01003 -0.00941 2.01635 A41 1.56178 0.00005 0.00000 0.00655 0.00603 1.56780 A42 2.07689 -0.00025 0.00000 -0.00258 -0.00314 2.07374 A43 2.09109 0.00014 0.00000 0.00323 0.00353 2.09462 A44 2.08585 0.00010 0.00000 0.00085 0.00099 2.08683 A45 1.85418 -0.00005 0.00000 -0.00450 -0.00614 1.84805 A46 2.28953 0.00009 0.00000 0.00543 0.00622 2.29575 A47 2.13947 -0.00004 0.00000 -0.00096 -0.00021 2.13926 A48 1.06868 0.00004 0.00000 0.00311 0.00377 1.07245 A49 0.92086 0.00002 0.00000 0.00451 0.00527 0.92613 A50 1.22594 0.00001 0.00000 0.01369 0.01458 1.24051 A51 1.48839 -0.00006 0.00000 0.00215 0.00283 1.49122 A52 1.88272 0.00006 0.00000 0.03919 0.04097 1.92368 A53 2.19941 -0.00006 0.00000 -0.05293 -0.05369 2.14572 A54 0.89114 -0.00012 0.00000 -0.02000 -0.01920 0.87194 A55 1.68611 0.00002 0.00000 -0.03911 -0.03784 1.64827 A56 0.84904 -0.00009 0.00000 -0.00302 -0.00267 0.84637 A57 2.26014 -0.00004 0.00000 -0.03615 -0.03633 2.22381 A58 1.56140 0.00003 0.00000 0.04155 0.04087 1.60227 A59 1.34696 -0.00008 0.00000 -0.03606 -0.03587 1.31109 A60 0.99487 -0.00012 0.00000 -0.02472 -0.02393 0.97094 A61 2.53684 -0.00012 0.00000 -0.08507 -0.08625 2.45059 A62 1.66234 0.00003 0.00000 0.08083 0.07948 1.74182 A63 0.98547 -0.00006 0.00000 -0.05347 -0.05115 0.93432 A64 1.54333 0.00000 0.00000 -0.06413 -0.06350 1.47983 A65 2.29001 -0.00005 0.00000 0.00808 0.00570 2.29571 A66 1.28549 -0.00005 0.00000 0.02525 0.02628 1.31177 A67 1.88310 0.00011 0.00000 0.00999 0.01168 1.89478 A68 2.09828 -0.00005 0.00000 0.00449 0.00293 2.10121 A69 2.21612 -0.00003 0.00000 -0.00211 -0.00283 2.21329 A70 1.07809 0.00001 0.00000 -0.00540 -0.00499 1.07309 A71 1.60850 -0.00004 0.00000 0.03400 0.03537 1.64388 A72 0.85826 0.00017 0.00000 0.00014 0.00036 0.85862 A73 1.49342 -0.00003 0.00000 -0.00182 -0.00134 1.49208 A74 1.96074 0.00008 0.00000 -0.03465 -0.03416 1.92658 A75 2.10409 -0.00004 0.00000 0.03727 0.03686 2.14095 A76 0.79915 -0.00019 0.00000 0.00475 0.00494 0.80409 A77 1.55074 0.00015 0.00000 0.02661 0.02569 1.57643 A78 1.34765 -0.00003 0.00000 0.00023 0.00218 1.34983 A79 2.08790 -0.00012 0.00000 -0.02121 -0.02187 2.06603 A80 2.29371 -0.00004 0.00000 0.00784 0.00465 2.29836 A81 1.42085 -0.00001 0.00000 0.05573 0.05717 1.47802 A82 1.36348 0.00001 0.00000 -0.04858 -0.04776 1.31572 A83 1.89057 0.00003 0.00000 -0.00295 -0.00352 1.88705 A84 2.21199 0.00002 0.00000 0.00339 0.00386 2.21585 A85 2.10775 -0.00004 0.00000 -0.00283 -0.00284 2.10491 A86 1.85166 -0.00021 0.00000 -0.00211 -0.00274 1.84892 A87 2.29528 -0.00004 0.00000 -0.00257 -0.00225 2.29302 A88 2.13620 0.00025 0.00000 0.00467 0.00498 2.14119 A89 1.93056 0.00013 0.00000 0.00494 0.00571 1.93626 D1 -0.65448 -0.00005 0.00000 0.06017 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-0.39551 -0.00005 0.00000 -0.01101 -0.01109 -0.40660 D94 -0.93632 0.00003 0.00000 -0.02278 -0.02264 -0.95895 D95 0.43938 0.00000 0.00000 0.04289 0.04365 0.48303 D96 -2.21757 0.00002 0.00000 0.04574 0.04671 -2.17086 D97 -3.08509 0.00013 0.00000 0.00416 0.00347 -3.08162 D98 -2.52447 0.00000 0.00000 0.01125 0.01053 -2.51395 D99 -3.06528 0.00008 0.00000 -0.00052 -0.00102 -3.06630 D100 -1.68958 0.00005 0.00000 0.06515 0.06526 -1.62432 D101 1.93665 0.00007 0.00000 0.06799 0.06833 2.00498 D102 2.75426 0.00000 0.00000 -0.08955 -0.08967 2.66460 D103 -2.96831 -0.00014 0.00000 -0.08247 -0.08261 -3.05091 D104 2.77407 -0.00005 0.00000 -0.09424 -0.09416 2.67991 D105 -2.13341 -0.00009 0.00000 -0.02857 -0.02787 -2.16129 D106 1.49282 -0.00006 0.00000 -0.02572 -0.02481 1.46801 D107 0.41874 -0.00008 0.00000 0.03143 0.03085 0.44959 D108 2.54965 -0.00008 0.00000 0.03321 0.03230 2.58195 D109 1.86223 0.00006 0.00000 0.12835 0.12743 1.98966 D110 -0.10967 -0.00009 0.00000 0.09020 0.08947 -0.02020 D111 -2.34795 -0.00008 0.00000 0.09785 0.09847 -2.24948 D112 -2.25898 0.00010 0.00000 0.15637 0.15794 -2.10104 D113 -0.12806 0.00009 0.00000 0.15815 0.15938 0.03132 D114 -0.81549 0.00023 0.00000 0.25329 0.25451 -0.56097 D115 -2.78739 0.00008 0.00000 0.21515 0.21656 -2.57083 D116 1.25752 0.00010 0.00000 0.22279 0.22555 1.48307 D117 0.03547 0.00000 0.00000 -0.02483 -0.02494 0.01054 D118 2.91873 0.00000 0.00000 -0.01789 -0.01843 2.90030 D119 -2.86388 -0.00003 0.00000 -0.02086 -0.02068 -2.88456 D120 0.01937 -0.00003 0.00000 -0.01392 -0.01417 0.00520 D121 -0.77009 0.00002 0.00000 -0.02730 -0.02666 -0.79676 D122 2.11316 0.00002 0.00000 -0.02036 -0.02016 2.09300 D123 2.53076 0.00008 0.00000 0.01521 0.01508 2.54584 D124 -1.40906 0.00004 0.00000 -0.00001 0.00040 -1.40866 D125 2.07267 0.00010 0.00000 0.06785 0.06800 2.14066 D126 0.16879 0.00010 0.00000 0.07749 0.07799 0.24678 D127 -1.89625 0.00017 0.00000 0.08166 0.08103 -1.81522 D128 0.38640 0.00013 0.00000 0.00984 0.00971 0.39611 D129 2.72976 0.00009 0.00000 -0.00538 -0.00497 2.72479 D130 -0.07169 0.00015 0.00000 0.06248 0.06262 -0.00907 D131 -1.97557 0.00015 0.00000 0.07212 0.07262 -1.90295 D132 2.24258 0.00022 0.00000 0.07629 0.07566 2.31824 D133 -0.76218 -0.00006 0.00000 -0.01591 -0.01764 -0.77982 D134 -1.84174 -0.00011 0.00000 -0.00569 -0.00559 -1.84734 D135 -1.74078 -0.00014 0.00000 -0.05823 -0.05766 -1.79844 D136 -2.17410 -0.00015 0.00000 -0.08737 -0.07941 -2.25351 D137 -2.23745 0.00000 0.00000 0.00506 0.00577 -2.23167 D138 0.08613 -0.00002 0.00000 -0.01026 -0.01046 0.07567 D139 2.82383 0.00005 0.00000 0.01668 0.01624 2.84007 D140 2.37645 -0.00014 0.00000 -0.02914 -0.03167 2.34478 D141 1.29688 -0.00019 0.00000 -0.01892 -0.01962 1.27726 D142 1.39785 -0.00021 0.00000 -0.07145 -0.07169 1.32616 D143 0.96452 -0.00022 0.00000 -0.10060 -0.09343 0.87108 D144 0.90118 -0.00008 0.00000 -0.00816 -0.00825 0.89292 D145 -3.05843 -0.00010 0.00000 -0.02348 -0.02449 -3.08292 D146 -0.32073 -0.00002 0.00000 0.00346 0.00221 -0.31852 D147 -0.15631 0.00005 0.00000 0.02600 0.02689 -0.12942 D148 2.98793 0.00011 0.00000 0.03780 0.03934 3.02727 D149 0.98152 -0.00003 0.00000 -0.03731 -0.03844 0.94308 D150 0.65697 -0.00001 0.00000 -0.10571 -0.10629 0.55068 D151 2.31015 -0.00001 0.00000 -0.02756 -0.02709 2.28306 D152 -1.23533 -0.00001 0.00000 -0.03479 -0.03462 -1.26995 D153 1.36814 -0.00006 0.00000 -0.05125 -0.05297 1.31517 D154 1.04359 -0.00005 0.00000 -0.11965 -0.12082 0.92277 D155 2.69677 -0.00005 0.00000 -0.04150 -0.04162 2.65515 D156 -0.84870 -0.00005 0.00000 -0.04874 -0.04915 -0.89786 D157 0.50042 0.00005 0.00000 -0.09644 -0.09705 0.40337 D158 0.17587 0.00006 0.00000 -0.16484 -0.16489 0.01098 D159 1.82905 0.00006 0.00000 -0.08669 -0.08569 1.74336 D160 -1.71643 0.00007 0.00000 -0.09393 -0.09323 -1.80965 D161 -1.31724 -0.00003 0.00000 -0.01841 -0.02045 -1.33769 D162 -1.64180 -0.00001 0.00000 -0.08680 -0.08829 -1.73009 D163 0.01139 -0.00001 0.00000 -0.00865 -0.00909 0.00229 D164 2.74910 -0.00001 0.00000 -0.01589 -0.01663 2.73247 D165 2.26338 -0.00011 0.00000 -0.04998 -0.05142 2.21196 D166 1.93883 -0.00009 0.00000 -0.11838 -0.11926 1.81957 D167 -2.69118 -0.00009 0.00000 -0.04023 -0.04006 -2.73124 D168 0.04653 -0.00009 0.00000 -0.04747 -0.04760 -0.00106 D169 1.80800 0.00005 0.00000 0.03560 0.03520 1.84320 D170 -1.32362 0.00003 0.00000 0.03695 0.03606 -1.28756 D171 0.75649 0.00007 0.00000 0.01954 0.02052 0.77701 D172 -2.37513 0.00004 0.00000 0.02089 0.02137 -2.35376 D173 1.36928 0.00021 0.00000 0.05391 0.05458 1.42386 D174 -1.76234 0.00019 0.00000 0.05526 0.05543 -1.70691 D175 2.18014 0.00001 0.00000 0.04934 0.04856 2.22869 D176 -0.95148 -0.00001 0.00000 0.05069 0.04941 -0.90207 D177 -0.10455 0.00006 0.00000 0.02418 0.02510 -0.07945 D178 3.04701 0.00004 0.00000 0.02553 0.02596 3.07297 D179 -2.87089 0.00004 0.00000 0.02919 0.03021 -2.84067 D180 0.28068 0.00002 0.00000 0.03054 0.03107 0.31175 D181 0.16292 -0.00007 0.00000 -0.03104 -0.03209 0.13083 D182 -2.98752 -0.00005 0.00000 -0.03228 -0.03290 -3.02042 Item Value Threshold Converged? Maximum Force 0.003982 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.224337 0.001800 NO RMS Displacement 0.041355 0.001200 NO Predicted change in Energy=-1.011314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770664 -0.269231 -0.401218 2 6 0 -0.341778 0.138043 -0.103822 3 6 0 -1.989403 2.274526 -0.438576 4 6 0 -2.725100 0.955099 -0.564347 5 1 0 -1.749261 -0.811763 -1.340576 6 1 0 -2.134573 -0.957796 0.349431 7 1 0 -3.163968 0.931037 -1.556177 8 1 0 -3.549123 0.916127 0.136060 9 6 0 0.172329 1.282633 -0.648606 10 1 0 1.234073 1.414396 -0.719682 11 6 0 -0.675470 2.381241 -0.827731 12 1 0 -0.255355 3.344797 -1.039387 13 1 0 -2.593754 3.160378 -0.396802 14 1 0 0.325401 -0.646620 0.198597 15 6 0 -0.832933 3.256193 1.880914 16 6 0 -1.642534 2.025821 1.752859 17 6 0 -0.821522 0.945081 1.920175 18 6 0 0.553114 1.443911 2.166464 19 8 0 0.488360 2.830697 2.025876 20 1 0 -2.696793 2.056137 1.903994 21 1 0 -1.105570 -0.031175 2.227250 22 8 0 -1.136112 4.403621 1.860062 23 8 0 1.559640 0.872937 2.422542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515266 0.000000 3 C 2.553418 2.718693 0.000000 4 C 1.560942 2.561228 1.515902 0.000000 5 H 1.084985 2.100642 3.224353 2.162543 0.000000 6 H 1.081678 2.149515 3.330156 2.200654 1.739516 7 H 2.171605 3.271534 2.105612 1.084855 2.255046 8 H 2.203782 3.309082 2.146667 1.082175 2.899235 9 C 2.498941 1.367912 2.387688 2.917100 2.925376 10 H 3.458969 2.119355 3.348081 3.988751 3.773801 11 C 2.899373 2.380616 1.374500 2.510824 3.407537 12 H 3.970468 3.341560 2.124471 3.469289 4.427128 13 H 3.526997 3.780442 1.073181 2.215531 4.169146 14 H 2.212621 1.073444 3.781191 3.528901 2.588542 15 C 4.303032 3.728709 2.771485 3.854171 5.269338 16 C 3.150195 2.950074 2.232613 2.772696 4.199120 17 C 2.786447 2.231150 2.948742 3.129945 3.818337 18 C 3.863650 2.767729 3.733704 4.294526 4.763226 19 O 4.539111 3.532015 3.538666 4.533591 5.441274 20 H 3.402801 3.640949 2.456772 2.702923 4.432821 21 H 2.721740 2.458844 3.633738 3.374704 3.708509 22 O 5.229875 4.762664 3.247289 4.504992 6.149818 23 O 4.513213 3.246225 4.769293 5.223720 5.286596 6 7 8 9 10 6 H 0.000000 7 H 2.873793 0.000000 8 H 2.357555 1.735579 0.000000 9 C 3.367105 3.475368 3.820895 0.000000 10 H 4.256533 4.502902 4.884622 1.072247 0.000000 11 C 3.829342 2.970918 3.366502 1.399210 2.143086 12 H 4.896181 3.814885 4.257819 2.141995 2.459076 13 H 4.210352 2.576676 2.496665 3.352692 4.219592 14 H 2.484161 4.212355 4.178281 2.112629 2.432428 15 C 4.668770 4.759588 3.987244 3.362137 3.798398 16 C 3.333719 3.803030 2.735058 3.100499 3.842157 17 C 2.795046 4.191930 3.259403 2.774945 3.378546 18 C 4.036517 5.285622 4.607542 2.845282 2.965538 19 O 4.903359 5.457043 4.851624 3.106322 3.178063 20 H 3.437521 3.668363 2.269731 3.917389 4.769404 21 H 2.333169 4.413296 3.352821 3.410230 4.030882 22 O 5.658951 5.276527 4.577927 4.212601 4.605250 23 O 4.614822 6.176249 5.597260 3.394766 3.205112 11 12 13 14 15 11 C 0.000000 12 H 1.072257 0.000000 13 H 2.114844 2.432084 0.000000 14 H 3.350080 4.219158 4.834170 0.000000 15 C 2.850806 2.978188 2.880566 4.404983 0.000000 16 C 2.778666 3.385352 2.610189 3.664756 1.478401 17 C 3.104010 3.852037 3.662885 2.610129 2.311474 18 C 3.369452 3.813721 4.406741 2.880047 2.299354 19 O 3.114416 3.195818 3.934143 3.931569 1.395663 20 H 3.413760 4.035437 2.554139 4.398514 2.216899 21 H 3.916331 4.773989 4.391623 2.557710 3.316786 22 O 3.395062 3.209929 2.960373 5.513748 1.186990 23 O 4.223147 4.624852 5.516499 2.962824 3.420186 16 17 18 19 20 16 C 0.000000 17 C 1.367499 0.000000 18 C 2.308800 1.482941 0.000000 19 O 2.294138 2.298372 1.395397 0.000000 20 H 1.065468 2.179759 3.317469 3.280243 0.000000 21 H 2.178212 1.062099 2.220542 3.281993 2.644496 22 O 2.433494 3.473339 3.421586 2.267266 2.819279 23 O 3.468650 2.434648 1.185193 2.266674 4.448154 21 22 23 21 H 0.000000 22 O 4.450076 0.000000 23 O 2.821152 4.477633 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 -2.379130 0.782231 -0.509598 2 6 0 -1.249138 1.359999 0.318251 3 6 0 -1.256953 -1.358678 0.313305 4 6 0 -2.368398 -0.778403 -0.538710 5 1 0 -3.303036 1.107696 -0.043057 6 1 0 -2.370150 1.197019 -1.508546 7 1 0 -3.304150 -1.145643 -0.130770 8 1 0 -2.304729 -1.159270 -1.549645 9 6 0 -0.811064 0.701718 1.434467 10 1 0 -0.263092 1.229929 2.189737 11 6 0 -0.820325 -0.697461 1.436425 12 1 0 -0.282748 -1.229059 2.196786 13 1 0 -1.092548 -2.416274 0.234701 14 1 0 -1.087810 2.417893 0.233903 15 6 0 1.454583 -1.150480 -0.220881 16 6 0 0.348465 -0.685254 -1.084441 17 6 0 0.344739 0.682234 -1.088242 18 6 0 1.456537 1.148870 -0.224951 19 8 0 2.010418 -0.000118 0.340892 20 1 0 -0.058778 -1.326862 -1.831244 21 1 0 -0.063114 1.317627 -1.835226 22 8 0 1.855229 -2.240099 0.026419 23 8 0 1.861135 2.237504 0.011390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365538 0.8971558 0.6738363 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 825.1771236779 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) = -605.610098988 A.U. after 13 cycles Convg = 0.9035D-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 -0.001794305 -0.000482988 -0.001304735 2 6 0.000016660 -0.001504742 0.000479938 3 6 0.004635717 0.001308646 -0.001145306 4 6 -0.000107080 0.000550456 0.000584863 5 1 0.000135090 -0.000704698 0.000237799 6 1 -0.000651042 0.000497608 0.000137687 7 1 0.000561172 -0.000527904 -0.000370048 8 1 0.000555050 -0.001174399 0.000145251 9 6 -0.000900013 0.002987706 -0.001120310 10 1 -0.000141183 0.000365479 -0.000028315 11 6 -0.002621448 -0.001951152 0.001179153 12 1 -0.000083646 -0.000055372 0.000293475 13 1 -0.000432879 0.000554990 -0.000359822 14 1 0.000584352 -0.000107248 0.000052066 15 6 0.004670461 -0.009249113 -0.000030728 16 6 -0.003508030 0.000073553 0.000168476 17 6 0.002123236 0.001837666 0.000134880 18 6 -0.011812831 0.006421924 -0.002516868 19 8 0.000977254 0.000447281 -0.000446977 20 1 0.000291542 0.000024992 -0.000096573 21 1 -0.000635957 -0.002281434 0.000659984 22 8 -0.002427252 0.008608600 0.000488361 23 8 0.010565131 -0.005639850 0.002857749 ------------------------------------------------------------------- Cartesian Forces: Max 0.011812831 RMS 0.002985145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012306938 RMS 0.000936376 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 16 22 23 29 31 34 35 36 37 38 42 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 --- -0.03389 0.00012 0.00069 0.00207 0.00528 Eigenvalues --- 0.00631 0.00694 0.00757 0.01021 0.01120 Eigenvalues --- 0.01182 0.01390 0.01519 0.01614 0.01882 Eigenvalues --- 0.01969 0.01987 0.02273 0.02396 0.02443 Eigenvalues --- 0.02585 0.02768 0.03152 0.03233 0.03489 Eigenvalues --- 0.03571 0.03838 0.03945 0.04970 0.06038 Eigenvalues --- 0.06349 0.06614 0.06881 0.08472 0.09599 Eigenvalues --- 0.11728 0.12737 0.13893 0.14344 0.16713 Eigenvalues --- 0.18819 0.20580 0.21487 0.22777 0.24707 Eigenvalues --- 0.25991 0.26288 0.26972 0.27927 0.28368 Eigenvalues --- 0.29648 0.29721 0.30117 0.31365 0.37534 Eigenvalues --- 0.39886 0.40215 0.40482 0.40584 0.40663 Eigenvalues --- 0.42210 0.73476 0.83543 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R7 R14 1 -0.34832 -0.28706 -0.24350 -0.22126 -0.20631 R24 R9 R15 R22 D164 1 -0.18593 -0.18284 -0.17350 -0.14611 -0.12265 RFO step: Lambda0=9.199374185D-07 Lambda=-6.61671860D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01290286 RMS(Int)= 0.00053469 Iteration 2 RMS(Cart)= 0.00020415 RMS(Int)= 0.00021703 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00021703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86344 0.00122 0.00000 0.00484 0.00488 2.86832 R2 2.94975 -0.00078 0.00000 0.00098 0.00103 2.95078 R3 2.05032 0.00015 0.00000 0.00015 0.00015 2.05048 R4 2.04407 0.00000 0.00000 0.00017 0.00017 2.04425 R5 2.58498 0.00134 0.00000 0.00585 0.00581 2.59079 R6 2.02851 0.00041 0.00000 0.00212 0.00209 2.03060 R7 5.57483 -0.00014 0.00000 0.02543 0.02510 5.59994 R8 4.21626 0.00006 0.00000 0.05399 0.05397 4.27024 R9 4.64654 0.00060 0.00000 0.02931 0.02936 4.67590 R10 2.86464 0.00071 0.00000 0.00418 0.00427 2.86891 R11 2.59743 -0.00279 0.00000 -0.00691 -0.00672 2.59071 R12 2.02802 0.00045 0.00000 0.00089 0.00078 2.02880 R13 4.21903 -0.00007 0.00000 -0.07168 -0.07175 4.14728 R14 5.57231 -0.00003 0.00000 -0.03363 -0.03388 5.53844 R15 4.64263 0.00003 0.00000 -0.06539 -0.06542 4.57721 R16 2.05008 0.00012 0.00000 0.00000 0.00000 2.05008 R17 2.04501 -0.00003 0.00000 0.00139 0.00149 2.04650 R18 5.23964 0.00016 0.00000 -0.01754 -0.01758 5.22205 R19 5.16851 0.00019 0.00000 0.04003 0.04039 5.20890 R20 2.02625 -0.00009 0.00000 -0.00015 -0.00015 2.02610 R21 2.64412 -0.00111 0.00000 -0.00745 -0.00736 2.63676 R22 5.24389 -0.00001 0.00000 0.03106 0.03084 5.27472 R23 2.02627 -0.00014 0.00000 -0.00025 -0.00025 2.02602 R24 4.93254 0.00018 0.00000 -0.09018 -0.08992 4.84262 R25 4.93243 0.00018 0.00000 0.06362 0.06368 4.99611 R26 2.79377 0.00118 0.00000 0.01086 0.01085 2.80462 R27 2.63742 -0.00017 0.00000 -0.00739 -0.00741 2.63001 R28 2.24309 0.00893 0.00000 0.01665 0.01665 2.25974 R29 2.58420 0.00004 0.00000 0.00291 0.00283 2.58703 R30 2.01344 -0.00036 0.00000 0.00033 0.00052 2.01396 R31 2.80235 -0.00002 0.00000 -0.00800 -0.00798 2.79437 R32 2.00708 0.00194 0.00000 0.00674 0.00678 2.01386 R33 2.63692 -0.00013 0.00000 0.00134 0.00134 2.63826 R34 2.23969 0.01231 0.00000 0.02109 0.02109 2.26078 A1 1.96740 -0.00064 0.00000 -0.00168 -0.00169 1.96571 A2 1.86055 0.00019 0.00000 0.00139 0.00125 1.86181 A3 1.93066 0.00043 0.00000 0.00160 0.00172 1.93238 A4 1.88998 0.00033 0.00000 0.00440 0.00447 1.89444 A5 1.94562 -0.00009 0.00000 -0.00364 -0.00370 1.94192 A6 1.86414 -0.00019 0.00000 -0.00175 -0.00174 1.86239 A7 2.09572 -0.00042 0.00000 -0.00275 -0.00292 2.09279 A8 2.03188 0.00006 0.00000 0.00365 0.00367 2.03555 A9 1.45024 0.00025 0.00000 -0.01142 -0.01139 1.43885 A10 1.64336 0.00033 0.00000 -0.01009 -0.01010 1.63326 A11 1.44511 0.00017 0.00000 -0.00568 -0.00564 1.43947 A12 2.08317 0.00041 0.00000 0.00394 0.00401 2.08718 A13 1.45144 -0.00054 0.00000 -0.00964 -0.00969 1.44175 A14 2.15543 -0.00001 0.00000 -0.01104 -0.01110 2.14433 A15 2.17062 -0.00002 0.00000 0.00814 0.00814 2.17875 A16 1.44615 -0.00028 0.00000 0.00644 0.00644 1.45258 A17 0.80987 0.00039 0.00000 -0.00040 -0.00040 0.80947 A18 2.10368 0.00005 0.00000 -0.01088 -0.01116 2.09252 A19 2.03576 -0.00014 0.00000 0.00347 0.00352 2.03928 A20 1.43656 -0.00001 0.00000 0.01608 0.01618 1.45274 A21 1.43235 -0.00005 0.00000 0.01412 0.01406 1.44641 A22 2.07746 0.00008 0.00000 0.00105 0.00111 2.07856 A23 1.70927 0.00011 0.00000 0.01328 0.01320 1.72247 A24 1.45340 0.00005 0.00000 0.00907 0.00903 1.46243 A25 2.15569 0.00002 0.00000 0.02021 0.02029 2.17598 A26 2.17008 0.00001 0.00000 -0.01367 -0.01355 2.15653 A27 1.44457 0.00000 0.00000 -0.01706 -0.01693 1.42765 A28 0.81100 -0.00003 0.00000 0.00792 0.00802 0.81902 A29 1.95765 0.00049 0.00000 0.00262 0.00238 1.96003 A30 1.90234 -0.00044 0.00000 -0.01207 -0.01311 1.88923 A31 1.94949 -0.00058 0.00000 -0.00681 -0.00684 1.94264 A32 1.54761 0.00048 0.00000 0.00328 0.00316 1.55078 A33 1.86658 0.00005 0.00000 -0.00843 -0.00830 1.85828 A34 1.92537 0.00030 0.00000 0.01034 0.01054 1.93591 A35 1.85760 0.00019 0.00000 0.01449 0.01540 1.87300 A36 2.76677 0.00001 0.00000 -0.01444 -0.01566 2.75111 A37 2.09598 -0.00008 0.00000 -0.00091 -0.00107 2.09492 A38 2.07173 -0.00013 0.00000 0.00325 0.00325 2.07497 A39 2.08864 0.00021 0.00000 -0.00059 -0.00046 2.08818 A40 2.01635 -0.00008 0.00000 0.01410 0.01415 2.03050 A41 1.56780 -0.00014 0.00000 -0.01467 -0.01473 1.55308 A42 2.07374 0.00074 0.00000 0.00250 0.00258 2.07632 A43 2.09462 -0.00045 0.00000 -0.00205 -0.00210 2.09252 A44 2.08683 -0.00026 0.00000 -0.00121 -0.00124 2.08560 A45 1.84805 0.00048 0.00000 0.00620 0.00616 1.85421 A46 2.29575 -0.00031 0.00000 -0.00750 -0.00751 2.28824 A47 2.13926 -0.00017 0.00000 0.00113 0.00111 2.14038 A48 1.07245 -0.00008 0.00000 0.00228 0.00227 1.07472 A49 0.92613 -0.00014 0.00000 -0.00078 -0.00077 0.92536 A50 1.24051 -0.00024 0.00000 -0.00218 -0.00222 1.23830 A51 1.49122 0.00001 0.00000 0.01154 0.01161 1.50283 A52 1.92368 -0.00017 0.00000 -0.00330 -0.00317 1.92051 A53 2.14572 -0.00007 0.00000 -0.00084 -0.00092 2.14480 A54 0.87194 0.00022 0.00000 0.00251 0.00226 0.87420 A55 1.64827 -0.00002 0.00000 -0.00404 -0.00390 1.64436 A56 0.84637 0.00015 0.00000 0.01049 0.01050 0.85687 A57 2.22381 0.00011 0.00000 -0.00190 -0.00184 2.22197 A58 1.60227 0.00001 0.00000 0.01286 0.01293 1.61520 A59 1.31109 0.00005 0.00000 0.00002 -0.00006 1.31103 A60 0.97094 0.00026 0.00000 0.00819 0.00803 0.97897 A61 2.45059 0.00039 0.00000 0.00163 0.00144 2.45203 A62 1.74182 -0.00012 0.00000 0.00887 0.00899 1.75081 A63 0.93432 0.00012 0.00000 0.00091 0.00092 0.93525 A64 1.47983 0.00012 0.00000 -0.00686 -0.00677 1.47306 A65 2.29571 0.00008 0.00000 0.02447 0.02457 2.32028 A66 1.31177 0.00003 0.00000 -0.00489 -0.00497 1.30680 A67 1.89478 -0.00043 0.00000 -0.00892 -0.00885 1.88593 A68 2.10121 0.00030 0.00000 0.00368 0.00363 2.10484 A69 2.21329 0.00010 0.00000 0.00094 0.00083 2.21411 A70 1.07309 -0.00011 0.00000 0.00300 0.00296 1.07605 A71 1.64388 0.00030 0.00000 0.00727 0.00730 1.65117 A72 0.85862 -0.00048 0.00000 -0.00083 -0.00080 0.85782 A73 1.49208 -0.00004 0.00000 -0.00283 -0.00282 1.48926 A74 1.92658 -0.00025 0.00000 0.00091 0.00093 1.92751 A75 2.14095 0.00013 0.00000 0.00133 0.00136 2.14231 A76 0.80409 0.00042 0.00000 -0.00499 -0.00495 0.79914 A77 1.57643 -0.00044 0.00000 -0.01208 -0.01216 1.56427 A78 1.34983 0.00018 0.00000 0.00916 0.00916 1.35899 A79 2.06603 0.00019 0.00000 -0.01353 -0.01343 2.05260 A80 2.29836 -0.00004 0.00000 -0.01915 -0.01914 2.27922 A81 1.47802 0.00028 0.00000 0.00869 0.00873 1.48674 A82 1.31572 -0.00017 0.00000 -0.00987 -0.00985 1.30587 A83 1.88705 -0.00020 0.00000 0.00268 0.00265 1.88970 A84 2.21585 0.00009 0.00000 0.00994 0.00981 2.22566 A85 2.10491 0.00012 0.00000 -0.00473 -0.00478 2.10014 A86 1.84892 0.00086 0.00000 0.00536 0.00536 1.85428 A87 2.29302 -0.00008 0.00000 0.00042 0.00038 2.29340 A88 2.14119 -0.00078 0.00000 -0.00565 -0.00569 2.13550 A89 1.93626 -0.00070 0.00000 -0.00515 -0.00517 1.93109 D1 -0.59348 0.00026 0.00000 0.02421 0.02419 -0.56929 D2 2.95009 0.00001 0.00000 0.01045 0.01044 2.96053 D3 0.76701 -0.00012 0.00000 0.00644 0.00642 0.77343 D4 1.18240 -0.00011 0.00000 0.00640 0.00640 1.18880 D5 1.58341 0.00025 0.00000 0.00698 0.00697 1.59038 D6 1.47781 0.00043 0.00000 0.02954 0.02950 1.50731 D7 -1.26181 0.00018 0.00000 0.01578 0.01575 -1.24606 D8 2.83829 0.00005 0.00000 0.01177 0.01173 2.85003 D9 -3.02950 0.00005 0.00000 0.01173 0.01171 -3.01779 D10 -2.62849 0.00042 0.00000 0.01231 0.01228 -2.61621 D11 -2.78504 0.00054 0.00000 0.02907 0.02903 -2.75601 D12 0.75853 0.00028 0.00000 0.01531 0.01528 0.77381 D13 -1.42455 0.00016 0.00000 0.01130 0.01126 -1.41329 D14 -1.00916 0.00016 0.00000 0.01126 0.01124 -0.99792 D15 -0.60815 0.00053 0.00000 0.01184 0.01181 -0.59634 D16 0.03749 0.00019 0.00000 -0.03605 -0.03609 0.00140 D17 2.10112 0.00026 0.00000 -0.05272 -0.05329 2.04783 D18 -2.13444 -0.00013 0.00000 -0.04649 -0.04657 -2.18101 D19 -0.82304 0.00017 0.00000 -0.01416 -0.01417 -0.83722 D20 -2.01654 0.00011 0.00000 -0.03961 -0.03953 -2.05606 D21 0.04709 0.00019 0.00000 -0.05628 -0.05672 -0.00964 D22 2.09472 -0.00021 0.00000 -0.05006 -0.05000 2.04471 D23 -2.87707 0.00009 0.00000 -0.01773 -0.01761 -2.89468 D24 2.22093 0.00019 0.00000 -0.03809 -0.03800 2.18292 D25 -1.99863 0.00026 0.00000 -0.05476 -0.05520 -2.05384 D26 0.04900 -0.00013 0.00000 -0.04854 -0.04848 0.00051 D27 1.36039 0.00017 0.00000 -0.01621 -0.01609 1.34431 D28 -2.78837 0.00003 0.00000 0.00584 0.00587 -2.78250 D29 0.60078 0.00002 0.00000 -0.00202 -0.00201 0.59876 D30 -0.06049 0.00020 0.00000 0.01987 0.01989 -0.04060 D31 -2.95452 0.00019 0.00000 0.01201 0.01200 -2.94252 D32 2.13501 -0.00004 0.00000 0.02461 0.02459 2.15960 D33 -0.75903 -0.00005 0.00000 0.01675 0.01671 -0.74232 D34 1.71289 0.00013 0.00000 0.02413 0.02407 1.73697 D35 -1.18114 0.00012 0.00000 0.01627 0.01619 -1.16495 D36 -1.13677 -0.00019 0.00000 -0.00771 -0.00765 -1.14442 D37 -0.46772 0.00002 0.00000 -0.00589 -0.00591 -0.47363 D38 -0.19421 0.00016 0.00000 -0.00400 -0.00421 -0.19842 D39 -1.15687 -0.00008 0.00000 -0.00825 -0.00819 -1.16507 D40 -2.60084 -0.00023 0.00000 -0.00571 -0.00573 -2.60657 D41 0.04796 -0.00002 0.00000 -0.00565 -0.00566 0.04231 D42 0.98434 -0.00056 0.00000 -0.00600 -0.00592 0.97842 D43 1.65339 -0.00034 0.00000 -0.00418 -0.00418 1.64921 D44 1.92690 -0.00020 0.00000 -0.00229 -0.00248 1.92442 D45 0.96424 -0.00045 0.00000 -0.00654 -0.00647 0.95777 D46 -0.47974 -0.00060 0.00000 -0.00400 -0.00400 -0.48374 D47 2.16907 -0.00038 0.00000 -0.00395 -0.00393 2.16514 D48 3.09750 -0.00045 0.00000 -0.00590 -0.00581 3.09169 D49 -2.51663 -0.00023 0.00000 -0.00407 -0.00408 -2.52071 D50 -2.24312 -0.00009 0.00000 -0.00218 -0.00238 -2.24549 D51 3.07740 -0.00034 0.00000 -0.00643 -0.00636 3.07104 D52 1.63343 -0.00049 0.00000 -0.00390 -0.00389 1.62954 D53 -2.00095 -0.00027 0.00000 -0.00384 -0.00382 -2.00477 D54 -2.64854 -0.00016 0.00000 -0.01069 -0.01066 -2.65919 D55 -1.97948 0.00005 0.00000 -0.00887 -0.00892 -1.98840 D56 -1.70597 0.00019 0.00000 -0.00698 -0.00722 -1.71319 D57 -2.66864 -0.00005 0.00000 -0.01123 -0.01120 -2.67984 D58 2.17058 -0.00020 0.00000 -0.00869 -0.00874 2.16184 D59 -1.46380 0.00001 0.00000 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1.12548 0.00008 0.00000 0.00920 0.00921 1.13468 D79 -1.76314 0.00003 0.00000 0.01276 0.01269 -1.75045 D80 0.74451 0.00011 0.00000 0.01059 0.01063 0.75513 D81 -2.14411 0.00006 0.00000 0.01415 0.01411 -2.13000 D82 1.17222 0.00009 0.00000 0.00903 0.00903 1.18124 D83 -1.71640 0.00003 0.00000 0.01259 0.01251 -1.70389 D84 -0.98078 -0.00017 0.00000 0.00111 0.00109 -0.97969 D85 -2.52658 0.00021 0.00000 0.00737 0.00725 -2.51933 D86 0.95016 -0.00034 0.00000 -0.00072 -0.00066 0.94949 D87 1.15762 -0.00020 0.00000 -0.01355 -0.01347 1.14415 D88 1.72529 0.00016 0.00000 -0.01787 -0.01777 1.70753 D89 1.17294 -0.00005 0.00000 -0.01205 -0.01203 1.16091 D90 2.61492 0.00027 0.00000 -0.00392 -0.00385 2.61107 D91 -0.03897 0.00023 0.00000 0.00256 0.00261 -0.03636 D92 -0.97427 -0.00024 0.00000 0.00341 0.00342 -0.97085 D93 -0.40660 0.00012 0.00000 -0.00090 -0.00087 -0.40747 D94 -0.95895 -0.00009 0.00000 0.00492 0.00486 -0.95409 D95 0.48303 0.00023 0.00000 0.01305 0.01304 0.49607 D96 -2.17086 0.00019 0.00000 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0.01278 2.33102 D133 -0.77982 0.00001 0.00000 -0.01072 -0.01072 -0.79054 D134 -1.84734 0.00009 0.00000 -0.01201 -0.01204 -1.85938 D135 -1.79844 0.00031 0.00000 -0.00759 -0.00771 -1.80614 D136 -2.25351 0.00049 0.00000 -0.00377 -0.00381 -2.25732 D137 -2.23167 -0.00006 0.00000 -0.02095 -0.02105 -2.25273 D138 0.07567 -0.00001 0.00000 0.00109 0.00116 0.07683 D139 2.84007 -0.00008 0.00000 -0.00938 -0.00937 2.83070 D140 2.34478 0.00006 0.00000 -0.02266 -0.02263 2.32214 D141 1.27726 0.00014 0.00000 -0.02395 -0.02396 1.25330 D142 1.32616 0.00036 0.00000 -0.01953 -0.01962 1.30654 D143 0.87108 0.00054 0.00000 -0.01571 -0.01572 0.85536 D144 0.89292 -0.00001 0.00000 -0.03289 -0.03297 0.85996 D145 -3.08292 0.00004 0.00000 -0.01085 -0.01076 -3.09367 D146 -0.31852 -0.00003 0.00000 -0.02132 -0.02128 -0.33980 D147 -0.12942 0.00004 0.00000 0.00068 0.00060 -0.12882 D148 3.02727 0.00000 0.00000 0.01140 0.01137 3.03864 D149 0.94308 -0.00004 0.00000 -0.00618 -0.00608 0.93699 D150 0.55068 -0.00017 0.00000 -0.00655 -0.00638 0.54430 D151 2.28306 0.00002 0.00000 -0.00076 -0.00072 2.28234 D152 -1.26995 0.00006 0.00000 0.01816 0.01835 -1.25159 D153 1.31517 -0.00002 0.00000 -0.00450 -0.00457 1.31060 D154 0.92277 -0.00015 0.00000 -0.00487 -0.00487 0.91791 D155 2.65515 0.00004 0.00000 0.00092 0.00079 2.65594 D156 -0.89786 0.00008 0.00000 0.01984 0.01987 -0.87799 D157 0.40337 -0.00024 0.00000 -0.01341 -0.01351 0.38986 D158 0.01098 -0.00036 0.00000 -0.01377 -0.01381 -0.00283 D159 1.74336 -0.00018 0.00000 -0.00799 -0.00815 1.73521 D160 -1.80965 -0.00014 0.00000 0.01093 0.01093 -1.79872 D161 -1.33769 -0.00003 0.00000 -0.00718 -0.00716 -1.34485 D162 -1.73009 -0.00016 0.00000 -0.00755 -0.00745 -1.73754 D163 0.00229 0.00003 0.00000 -0.00176 -0.00180 0.00049 D164 2.73247 0.00007 0.00000 0.01716 0.01728 2.74975 D165 2.21196 0.00001 0.00000 0.00361 0.00366 2.21562 D166 1.81957 -0.00012 0.00000 0.00324 0.00336 1.82293 D167 -2.73124 0.00007 0.00000 0.00903 0.00902 -2.72222 D168 -0.00106 0.00011 0.00000 0.02795 0.02810 0.02703 D169 1.84320 -0.00011 0.00000 -0.00907 -0.00911 1.83409 D170 -1.28756 -0.00003 0.00000 -0.02222 -0.02226 -1.30982 D171 0.77701 -0.00013 0.00000 -0.01497 -0.01496 0.76204 D172 -2.35376 -0.00006 0.00000 -0.02812 -0.02812 -2.38187 D173 1.42386 -0.00041 0.00000 -0.00853 -0.00857 1.41529 D174 -1.70691 -0.00034 0.00000 -0.02167 -0.02172 -1.72862 D175 2.22869 -0.00003 0.00000 -0.01480 -0.01476 2.21394 D176 -0.90207 0.00004 0.00000 -0.02794 -0.02791 -0.92997 D177 -0.07945 -0.00005 0.00000 0.00205 0.00205 -0.07740 D178 3.07297 0.00002 0.00000 -0.01109 -0.01110 3.06187 D179 -2.84067 -0.00009 0.00000 -0.01939 -0.01932 -2.85999 D180 0.31175 -0.00002 0.00000 -0.03254 -0.03247 0.27928 D181 0.13083 0.00001 0.00000 -0.00168 -0.00163 0.12921 D182 -3.02042 -0.00005 0.00000 0.01007 0.01009 -3.01033 Item Value Threshold Converged? Maximum Force 0.012307 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.089725 0.001800 NO RMS Displacement 0.012947 0.001200 NO Predicted change in Energy=-3.773219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776367 -0.273408 -0.401211 2 6 0 -0.339610 0.127997 -0.121080 3 6 0 -1.986139 2.275744 -0.409160 4 6 0 -2.722860 0.957580 -0.565706 5 1 0 -1.768264 -0.829413 -1.332962 6 1 0 -2.140477 -0.949162 0.361028 7 1 0 -3.122448 0.946410 -1.574229 8 1 0 -3.563504 0.901264 0.114702 9 6 0 0.165354 1.282457 -0.661297 10 1 0 1.225554 1.412536 -0.754028 11 6 0 -0.680807 2.381268 -0.814698 12 1 0 -0.260911 3.346507 -1.018304 13 1 0 -2.587532 3.163073 -0.349322 14 1 0 0.331493 -0.658059 0.172840 15 6 0 -0.828587 3.257732 1.869812 16 6 0 -1.645105 2.024763 1.744248 17 6 0 -0.819515 0.948461 1.928999 18 6 0 0.548521 1.451049 2.178971 19 8 0 0.488802 2.837673 2.027889 20 1 0 -2.699714 2.054821 1.894931 21 1 0 -1.094339 -0.036306 2.229654 22 8 0 -1.136438 4.412403 1.826136 23 8 0 1.561898 0.880699 2.460086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517851 0.000000 3 C 2.557781 2.721556 0.000000 4 C 1.561486 2.562378 1.518164 0.000000 5 H 1.085066 2.103887 3.246980 2.166398 0.000000 6 H 1.081770 2.153096 3.319191 2.198561 1.738529 7 H 2.162373 3.244322 2.101359 1.084856 2.246234 8 H 2.199972 3.323707 2.156782 1.082963 2.883377 9 C 2.501727 1.370985 2.383089 2.908000 2.941089 10 H 3.460985 2.121415 3.343506 3.978998 3.784765 11 C 2.901470 2.382174 1.370944 2.501772 3.429232 12 H 3.972555 3.342157 2.119906 3.460204 4.450778 13 H 3.531300 3.783772 1.073595 2.220210 4.192694 14 H 2.218235 1.074547 3.783826 3.533386 2.589552 15 C 4.304042 3.741389 2.738237 3.848470 5.276884 16 C 3.146715 2.963358 2.194645 2.763390 4.198894 17 C 2.799715 2.259711 2.930815 3.137891 3.834233 18 C 3.877653 2.798121 3.715245 4.298686 4.785569 19 O 4.550861 3.556217 3.518565 4.536106 5.462342 20 H 3.397865 3.653361 2.422155 2.694292 4.427832 21 H 2.728155 2.474381 3.619976 3.384366 3.711526 22 O 5.227562 4.773125 3.206845 4.491486 6.152701 23 O 4.545657 3.293131 4.771508 5.245997 5.329322 6 7 8 9 10 6 H 0.000000 7 H 2.881436 0.000000 8 H 2.347287 1.746155 0.000000 9 C 3.367807 3.428704 3.827775 0.000000 10 H 4.260415 4.449171 4.893993 1.072168 0.000000 11 C 3.821614 2.932118 3.371074 1.395315 2.139237 12 H 4.887545 3.775965 4.262632 2.137629 2.453501 13 H 4.197014 2.588460 2.506714 3.348495 4.215185 14 H 2.496156 4.190021 4.195935 2.118723 2.438399 15 C 4.657837 4.739771 4.014116 3.360973 3.809039 16 C 3.317066 3.789153 2.756433 3.100875 3.854464 17 C 2.793644 4.192386 3.289890 2.791263 3.405335 18 C 4.036910 5.274199 4.633813 2.870951 3.010372 19 O 4.902209 5.439968 4.881715 3.123305 3.211367 20 H 3.418994 3.666381 2.290424 3.916562 4.778833 21 H 2.327977 4.421366 3.383613 3.418122 4.047642 22 O 5.648098 5.245934 4.598668 4.204586 4.608194 23 O 4.632712 6.182484 5.636576 3.443076 3.275134 11 12 13 14 15 11 C 0.000000 12 H 1.072126 0.000000 13 H 2.112674 2.427828 0.000000 14 H 3.352236 4.219753 4.836776 0.000000 15 C 2.827830 2.944716 2.833268 4.422547 0.000000 16 C 2.757748 3.360758 2.562607 3.684264 1.484143 17 C 3.098394 3.840476 3.636087 2.643827 2.310047 18 C 3.367285 3.804012 4.376998 2.918904 2.292620 19 O 3.107505 3.178093 3.901390 3.960567 1.391743 20 H 3.394797 4.012873 2.505490 4.417413 2.224577 21 H 3.909444 4.763114 4.372272 2.578771 3.324273 22 O 3.362605 3.161253 2.898123 5.531527 1.195803 23 O 4.243306 4.637029 5.506339 3.018802 3.422444 16 17 18 19 20 16 C 0.000000 17 C 1.368999 0.000000 18 C 2.308707 1.478717 0.000000 19 O 2.301050 2.300129 1.396108 0.000000 20 H 1.065743 2.181820 3.316059 3.285904 0.000000 21 H 2.187914 1.065687 2.216705 3.287369 2.657457 22 O 2.442595 3.479930 3.425375 2.271978 2.829620 23 O 3.479393 2.440855 1.196352 2.273340 4.456377 21 22 23 21 H 0.000000 22 O 4.467169 0.000000 23 O 2.819502 4.489526 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 -2.384968 0.790734 -0.505760 2 6 0 -1.264675 1.367512 0.340491 3 6 0 -1.236738 -1.353353 0.285884 4 6 0 -2.369917 -0.770321 -0.539222 5 1 0 -3.316003 1.117253 -0.054179 6 1 0 -2.361919 1.204801 -1.504882 7 1 0 -3.291450 -1.128517 -0.092695 8 1 0 -2.338753 -1.141815 -1.555996 9 6 0 -0.822920 0.686962 1.445618 10 1 0 -0.290558 1.206006 2.218100 11 6 0 -0.814794 -0.708086 1.419498 12 1 0 -0.270780 -1.246942 2.169922 13 1 0 -1.058720 -2.407589 0.188409 14 1 0 -1.106820 2.428218 0.272412 15 6 0 1.446563 -1.149005 -0.220161 16 6 0 0.337258 -0.677171 -1.085895 17 6 0 0.352115 0.691747 -1.086263 18 6 0 1.466424 1.143523 -0.225555 19 8 0 2.014374 -0.008902 0.340824 20 1 0 -0.072093 -1.312257 -1.837497 21 1 0 -0.059716 1.345117 -1.820559 22 8 0 1.831101 -2.252521 0.033469 23 8 0 1.894115 2.236481 0.006352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2354119 0.8954610 0.6720319 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 824.4550025970 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) = -605.610048209 A.U. after 14 cycles Convg = 0.4410D-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 0.000044278 -0.000392045 0.000676900 2 6 -0.000862436 0.001253966 0.000951463 3 6 -0.001333097 -0.000640966 0.000631381 4 6 0.001064450 -0.000029121 -0.001162832 5 1 0.000016964 -0.000209561 0.000142201 6 1 -0.000068986 0.000310551 0.000205933 7 1 -0.001432276 -0.000038284 0.000633775 8 1 0.000748057 0.000001302 -0.000936563 9 6 0.000348614 -0.001393866 -0.000041097 10 1 0.000014517 0.000414704 0.000488092 11 6 0.001397716 0.000754106 -0.000719077 12 1 0.000182552 0.000027145 0.000049748 13 1 -0.000432216 0.000132969 -0.001022073 14 1 -0.000003583 0.000660782 -0.000357983 15 6 -0.002221288 0.006667320 -0.000902791 16 6 -0.000402255 0.001559416 0.000542484 17 6 0.001640912 -0.002685821 -0.001499690 18 6 0.007198334 -0.003749755 0.003190012 19 8 -0.000597799 -0.000895994 -0.000656941 20 1 0.000591190 0.000278345 0.000695493 21 1 -0.000494796 0.001005321 0.000293867 22 8 0.001817874 -0.007160072 0.001411947 23 8 -0.007216726 0.004129558 -0.002614247 ------------------------------------------------------------------- Cartesian Forces: Max 0.007216726 RMS 0.002078356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008695989 RMS 0.000685118 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 16 17 18 22 29 31 35 36 38 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 --- -0.03372 0.00012 0.00131 0.00282 0.00595 Eigenvalues --- 0.00621 0.00725 0.00784 0.01048 0.01108 Eigenvalues --- 0.01176 0.01388 0.01517 0.01652 0.01873 Eigenvalues --- 0.01965 0.02003 0.02290 0.02399 0.02424 Eigenvalues --- 0.02590 0.02777 0.03148 0.03224 0.03491 Eigenvalues --- 0.03560 0.03840 0.03941 0.04892 0.06057 Eigenvalues --- 0.06237 0.06622 0.06879 0.08465 0.09562 Eigenvalues --- 0.11700 0.12731 0.13885 0.14376 0.16693 Eigenvalues --- 0.18785 0.20593 0.21484 0.22737 0.24732 Eigenvalues --- 0.25983 0.26303 0.26993 0.27936 0.28358 Eigenvalues --- 0.29651 0.29764 0.30078 0.31385 0.37528 Eigenvalues --- 0.39886 0.40215 0.40482 0.40584 0.40663 Eigenvalues --- 0.42212 0.74413 0.84029 Eigenvectors required to have negative eigenvalues: R8 R13 R25 R14 R24 1 -0.32757 -0.30963 -0.22095 -0.21933 -0.21790 R7 R15 R9 R22 R18 1 -0.20968 -0.19183 -0.16834 -0.13413 -0.12857 RFO step: Lambda0=5.500129741D-06 Lambda=-6.99491970D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01599787 RMS(Int)= 0.00035693 Iteration 2 RMS(Cart)= 0.00025491 RMS(Int)= 0.00014313 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00014313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86832 -0.00001 0.00000 -0.00053 -0.00040 2.86792 R2 2.95078 0.00010 0.00000 -0.00438 -0.00420 2.94658 R3 2.05048 -0.00001 0.00000 -0.00021 -0.00021 2.05026 R4 2.04425 -0.00003 0.00000 -0.00006 -0.00006 2.04419 R5 2.59079 -0.00036 0.00000 0.00231 0.00219 2.59298 R6 2.03060 -0.00024 0.00000 -0.00053 -0.00063 2.02997 R7 5.59994 -0.00005 0.00000 -0.03504 -0.03539 5.56455 R8 4.27024 -0.00045 0.00000 -0.08327 -0.08332 4.18691 R9 4.67590 -0.00036 0.00000 -0.04137 -0.04119 4.63471 R10 2.86891 0.00004 0.00000 -0.00067 -0.00083 2.86808 R11 2.59071 0.00136 0.00000 -0.00257 -0.00244 2.58827 R12 2.02880 0.00023 0.00000 0.00091 0.00074 2.02954 R13 4.14728 0.00017 0.00000 0.09293 0.09296 4.24024 R14 5.53844 0.00034 0.00000 0.04589 0.04546 5.58390 R15 4.57721 0.00018 0.00000 0.09781 0.09798 4.67519 R16 2.05008 -0.00006 0.00000 0.00040 0.00040 2.05048 R17 2.04650 -0.00083 0.00000 -0.00254 -0.00259 2.04391 R18 5.22205 0.00018 0.00000 0.04822 0.04819 5.27024 R19 5.20890 0.00003 0.00000 0.02148 0.02185 5.23075 R20 2.02610 0.00002 0.00000 -0.00006 -0.00006 2.02604 R21 2.63676 0.00011 0.00000 0.00095 0.00104 2.63780 R22 5.27472 -0.00005 0.00000 -0.05223 -0.05234 5.22238 R23 2.02602 0.00009 0.00000 0.00005 0.00005 2.02607 R24 4.84262 0.00049 0.00000 0.12608 0.12629 4.96891 R25 4.99611 -0.00061 0.00000 -0.08852 -0.08844 4.90767 R26 2.80462 -0.00101 0.00000 -0.00775 -0.00774 2.79688 R27 2.63001 -0.00011 0.00000 0.00627 0.00632 2.63633 R28 2.25974 -0.00743 0.00000 -0.00244 -0.00244 2.25730 R29 2.58703 0.00059 0.00000 0.00302 0.00307 2.59010 R30 2.01396 -0.00036 0.00000 -0.00140 -0.00150 2.01246 R31 2.79437 -0.00040 0.00000 0.00528 0.00524 2.79961 R32 2.01386 -0.00068 0.00000 -0.00034 -0.00031 2.01355 R33 2.63826 -0.00051 0.00000 -0.00405 -0.00404 2.63423 R34 2.26078 -0.00870 0.00000 -0.00420 -0.00420 2.25658 A1 1.96571 0.00008 0.00000 -0.00231 -0.00224 1.96347 A2 1.86181 -0.00005 0.00000 0.00239 0.00232 1.86412 A3 1.93238 0.00000 0.00000 -0.00110 -0.00109 1.93129 A4 1.89444 -0.00005 0.00000 0.00466 0.00461 1.89906 A5 1.94192 -0.00002 0.00000 -0.00409 -0.00411 1.93782 A6 1.86239 0.00004 0.00000 0.00110 0.00113 1.86352 A7 2.09279 0.00031 0.00000 0.00094 0.00070 2.09349 A8 2.03555 -0.00003 0.00000 -0.00091 -0.00084 2.03471 A9 1.43885 -0.00007 0.00000 0.01053 0.01053 1.44938 A10 1.63326 -0.00007 0.00000 0.01367 0.01365 1.64691 A11 1.43947 -0.00013 0.00000 0.01128 0.01135 1.45082 A12 2.08718 -0.00034 0.00000 -0.00615 -0.00613 2.08105 A13 1.44175 0.00027 0.00000 0.01152 0.01155 1.45330 A14 2.14433 0.00014 0.00000 0.01324 0.01316 2.15749 A15 2.17875 0.00007 0.00000 -0.00623 -0.00627 2.17248 A16 1.45258 0.00012 0.00000 -0.00936 -0.00937 1.44321 A17 0.80947 -0.00004 0.00000 0.00386 0.00380 0.81327 A18 2.09252 0.00008 0.00000 0.00549 0.00516 2.09768 A19 2.03928 -0.00009 0.00000 -0.00450 -0.00438 2.03490 A20 1.45274 -0.00002 0.00000 -0.01062 -0.01059 1.44215 A21 1.44641 0.00004 0.00000 -0.00752 -0.00764 1.43877 A22 2.07856 -0.00003 0.00000 0.00224 0.00241 2.08097 A23 1.72247 -0.00003 0.00000 -0.01860 -0.01865 1.70382 A24 1.46243 -0.00007 0.00000 -0.01855 -0.01850 1.44393 A25 2.17598 -0.00014 0.00000 -0.02918 -0.02905 2.14694 A26 2.15653 0.00022 0.00000 0.02386 0.02389 2.18042 A27 1.42765 0.00016 0.00000 0.02772 0.02782 1.45547 A28 0.81902 0.00000 0.00000 -0.00907 -0.00899 0.81004 A29 1.96003 -0.00016 0.00000 0.00352 0.00362 1.96366 A30 1.88923 0.00007 0.00000 0.01178 0.01117 1.90040 A31 1.94264 0.00002 0.00000 -0.00317 -0.00316 1.93948 A32 1.55078 -0.00017 0.00000 -0.01642 -0.01652 1.53426 A33 1.85828 0.00021 0.00000 0.00702 0.00682 1.86511 A34 1.93591 0.00002 0.00000 -0.00622 -0.00632 1.92959 A35 1.87300 -0.00015 0.00000 -0.01270 -0.01209 1.86091 A36 2.75111 0.00020 0.00000 0.02196 0.02170 2.77281 A37 2.09492 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-0.01174 -0.01183 -2.73405 D168 0.02703 0.00001 0.00000 -0.04732 -0.04709 -0.02006 D169 1.83409 -0.00002 0.00000 0.00132 0.00129 1.83538 D170 -1.30982 0.00010 0.00000 0.01723 0.01717 -1.29266 D171 0.76204 0.00004 0.00000 0.00465 0.00464 0.76668 D172 -2.38187 0.00016 0.00000 0.02056 0.02052 -2.36135 D173 1.41529 0.00012 0.00000 -0.00131 -0.00133 1.41396 D174 -1.72862 0.00024 0.00000 0.01460 0.01455 -1.71407 D175 2.21394 -0.00002 0.00000 0.00954 0.00966 2.22360 D176 -0.92997 0.00009 0.00000 0.02546 0.02554 -0.90444 D177 -0.07740 0.00000 0.00000 -0.01727 -0.01729 -0.09469 D178 3.06187 0.00012 0.00000 -0.00136 -0.00140 3.06047 D179 -2.85999 0.00020 0.00000 0.01906 0.01923 -2.84076 D180 0.27928 0.00032 0.00000 0.03498 0.03511 0.31439 D181 0.12921 0.00015 0.00000 0.02444 0.02449 0.15369 D182 -3.01033 0.00004 0.00000 0.01032 0.01033 -3.00000 Item Value Threshold Converged? Maximum Force 0.008696 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.130943 0.001800 NO RMS Displacement 0.016041 0.001200 NO Predicted change in Energy=-3.988526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.778942 -0.269429 -0.392506 2 6 0 -0.347354 0.138294 -0.096626 3 6 0 -1.989787 2.280043 -0.442290 4 6 0 -2.721515 0.957895 -0.583637 5 1 0 -1.758111 -0.841359 -1.314235 6 1 0 -2.154080 -0.930866 0.376864 7 1 0 -3.133127 0.931677 -1.587263 8 1 0 -3.561378 0.914020 0.096469 9 6 0 0.165568 1.286064 -0.646460 10 1 0 1.227137 1.418302 -0.717577 11 6 0 -0.677562 2.384829 -0.820484 12 1 0 -0.254175 3.348168 -1.025988 13 1 0 -2.597796 3.164664 -0.407449 14 1 0 0.323606 -0.645481 0.202448 15 6 0 -0.832262 3.250574 1.885529 16 6 0 -1.645048 2.020101 1.759618 17 6 0 -0.813332 0.941797 1.914894 18 6 0 0.559187 1.446769 2.151556 19 8 0 0.493298 2.830861 1.999554 20 1 0 -2.698048 2.045983 1.916585 21 1 0 -1.090552 -0.036257 2.234116 22 8 0 -1.142422 4.404073 1.895428 23 8 0 1.575699 0.875368 2.408753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517639 0.000000 3 C 2.558659 2.721058 0.000000 4 C 1.559262 2.558431 1.517722 0.000000 5 H 1.084953 2.105357 3.249171 2.167772 0.000000 6 H 1.081739 2.152106 3.317822 2.193619 1.739143 7 H 2.168851 3.257605 2.106248 1.085069 2.260281 8 H 2.194704 3.311946 2.150855 1.081591 2.884997 9 C 2.503031 1.372144 2.382275 2.906353 2.944892 10 H 3.462747 2.122033 3.341704 3.977659 3.791276 11 C 2.905389 2.383260 1.369651 2.503993 3.437974 12 H 3.976583 3.343005 2.119892 3.463646 4.460610 13 H 3.530401 3.784180 1.073985 2.217246 4.192320 14 H 2.217227 1.074214 3.784992 3.530086 2.583069 15 C 4.298379 3.721607 2.774984 3.862957 5.276324 16 C 3.145078 2.944631 2.243839 2.788891 4.201108 17 C 2.779130 2.215619 2.954871 3.143896 3.807824 18 C 3.858035 2.754677 3.730904 4.299219 4.755744 19 O 4.527342 3.514340 3.525863 4.529448 5.434633 20 H 3.396732 3.635665 2.474006 2.726829 4.433782 21 H 2.725324 2.452584 3.651988 3.404132 3.699273 22 O 5.242272 4.774650 3.270238 4.529398 6.180256 23 O 4.517878 3.243198 4.776426 5.237104 5.284135 6 7 8 9 10 6 H 0.000000 7 H 2.878436 0.000000 8 H 2.337244 1.737430 0.000000 9 C 3.367898 3.448490 3.818440 0.000000 10 H 4.260167 4.472702 4.883324 1.072136 0.000000 11 C 3.821987 2.954556 3.364592 1.395864 2.138374 12 H 4.887511 3.800371 4.257062 2.138340 2.452302 13 H 4.193495 2.581621 2.499565 3.349991 4.216168 14 H 2.500160 4.199940 4.187646 2.115770 2.433519 15 C 4.637641 4.767761 4.013514 3.356476 3.791373 16 C 3.298383 3.821081 2.767996 3.099412 3.840327 17 C 2.769478 4.200792 3.295330 2.763567 3.364592 18 C 4.020510 5.279893 4.635327 2.830133 2.945996 19 O 4.877738 5.442711 4.872003 3.081428 3.149070 20 H 3.395331 3.702421 2.310736 3.917521 4.768634 21 H 2.319656 4.439814 3.402579 3.409411 4.024912 22 O 5.638357 5.305617 4.611732 4.230132 4.621411 23 O 4.615442 6.176111 5.633623 3.389907 3.192211 11 12 13 14 15 11 C 0.000000 12 H 1.072152 0.000000 13 H 2.113300 2.430806 0.000000 14 H 3.351344 4.218070 4.839810 0.000000 15 C 2.845338 2.969956 2.895210 4.398640 0.000000 16 C 2.779565 3.384951 2.629436 3.661380 1.480047 17 C 3.095653 3.840842 3.676782 2.597027 2.309042 18 C 3.352987 3.791261 4.412052 2.869151 2.293602 19 O 3.085850 3.159149 3.931914 3.917057 1.395087 20 H 3.418877 4.040660 2.581207 4.394614 2.221072 21 H 3.919540 4.773063 4.415376 2.549249 3.315340 22 O 3.416083 3.230881 2.992907 5.523895 1.194512 23 O 4.217064 4.610924 5.530816 2.957786 3.422519 16 17 18 19 20 16 C 0.000000 17 C 1.370621 0.000000 18 C 2.311055 1.481491 0.000000 19 O 2.299440 2.298481 1.393972 0.000000 20 H 1.064949 2.184350 3.320218 3.287492 0.000000 21 H 2.182022 1.065524 2.219869 3.283895 2.649640 22 O 2.440164 3.477936 3.421509 2.271875 2.825067 23 O 3.479224 2.440446 1.194130 2.272222 4.458417 21 22 23 21 H 0.000000 22 O 4.453530 0.000000 23 O 2.823198 4.483686 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 -2.378159 0.775942 -0.521631 2 6 0 -1.245833 1.359391 0.303387 3 6 0 -1.256786 -1.361541 0.327149 4 6 0 -2.380212 -0.783298 -0.513703 5 1 0 -3.303406 1.129202 -0.078631 6 1 0 -2.350092 1.158936 -1.532910 7 1 0 -3.310903 -1.131066 -0.077531 8 1 0 -2.343473 -1.178263 -1.519930 9 6 0 -0.808227 0.703749 1.426514 10 1 0 -0.258471 1.235766 2.177648 11 6 0 -0.811767 -0.692078 1.436077 12 1 0 -0.266865 -1.216453 2.196092 13 1 0 -1.100145 -2.421692 0.256540 14 1 0 -1.084459 2.417935 0.217487 15 6 0 1.454611 -1.146764 -0.223062 16 6 0 0.346701 -0.687945 -1.090564 17 6 0 0.341357 0.682660 -1.086515 18 6 0 1.450187 1.146833 -0.220574 19 8 0 1.994973 0.001131 0.357123 20 1 0 -0.059650 -1.328887 -1.837685 21 1 0 -0.056730 1.320749 -1.841306 22 8 0 1.876770 -2.240387 0.006347 23 8 0 1.861128 2.243266 0.013750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362518 0.8967704 0.6731492 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 824.8621520818 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) = -605.610305488 A.U. after 13 cycles Convg = 0.7604D-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 -0.000080210 -0.000370814 0.000094938 2 6 -0.000013970 0.000523270 -0.000510813 3 6 -0.000644986 -0.000501415 0.000639589 4 6 -0.000509724 0.000554260 0.000167204 5 1 -0.000041300 -0.000012272 0.000008622 6 1 0.000039910 -0.000012673 0.000029090 7 1 0.000258644 -0.000066004 -0.000106211 8 1 -0.000006119 -0.000140219 0.000135645 9 6 0.000025197 -0.000439550 0.000197962 10 1 0.000013406 0.000032441 -0.000115532 11 6 0.000814280 0.000075062 -0.000699804 12 1 0.000121131 -0.000011268 0.000049217 13 1 0.000055190 0.000018515 0.000203366 14 1 0.000070505 0.000207620 -0.000201962 15 6 -0.001648025 0.004885928 0.000885243 16 6 0.000892426 0.000384522 -0.001284575 17 6 -0.000101361 -0.000505218 0.000892349 18 6 0.003331761 -0.001646215 0.000941518 19 8 -0.000365682 -0.000538771 0.000209376 20 1 0.000084702 0.000089419 0.000136444 21 1 0.000111997 0.000049528 -0.000222664 22 8 0.001444536 -0.004887426 -0.000493357 23 8 -0.003852307 0.002311280 -0.000955646 ------------------------------------------------------------------- Cartesian Forces: Max 0.004887426 RMS 0.001189601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005098790 RMS 0.000403266 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 18 19 21 22 23 29 31 32 35 36 37 38 47 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 --- -0.03404 -0.00071 0.00220 0.00459 0.00605 Eigenvalues --- 0.00641 0.00732 0.00781 0.01037 0.01108 Eigenvalues --- 0.01173 0.01400 0.01520 0.01654 0.01875 Eigenvalues --- 0.01969 0.02009 0.02300 0.02398 0.02432 Eigenvalues --- 0.02586 0.02768 0.03160 0.03216 0.03491 Eigenvalues --- 0.03553 0.03839 0.03952 0.04946 0.06100 Eigenvalues --- 0.06310 0.06632 0.06880 0.08484 0.09581 Eigenvalues --- 0.11740 0.12770 0.13893 0.14362 0.16711 Eigenvalues --- 0.18809 0.20555 0.21465 0.22738 0.24690 Eigenvalues --- 0.26038 0.26327 0.27036 0.27958 0.28382 Eigenvalues --- 0.29664 0.29783 0.30120 0.31426 0.37561 Eigenvalues --- 0.39886 0.40215 0.40482 0.40584 0.40664 Eigenvalues --- 0.42254 0.75339 0.84492 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.32641 -0.31267 -0.22403 -0.22225 -0.21790 R7 R15 R9 R22 R18 1 -0.20911 -0.19305 -0.16768 -0.13321 -0.13104 RFO step: Lambda0=3.398791693D-08 Lambda=-7.41754939D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02930657 RMS(Int)= 0.00290055 Iteration 2 RMS(Cart)= 0.00109096 RMS(Int)= 0.00047049 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00047044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86792 0.00009 0.00000 -0.00114 -0.00055 2.86737 R2 2.94658 0.00010 0.00000 0.00442 0.00532 2.95190 R3 2.05026 0.00000 0.00000 -0.00045 -0.00045 2.04982 R4 2.04419 0.00001 0.00000 0.00004 0.00004 2.04423 R5 2.59298 -0.00022 0.00000 0.00098 0.00154 2.59451 R6 2.02997 -0.00013 0.00000 0.00122 0.00155 2.03152 R7 5.56455 0.00007 0.00000 -0.01048 -0.01217 5.55237 R8 4.18691 0.00015 0.00000 0.00663 0.00639 4.19331 R9 4.63471 0.00008 0.00000 -0.01216 -0.01165 4.62307 R10 2.86808 -0.00012 0.00000 0.00054 0.00065 2.86873 R11 2.58827 0.00071 0.00000 0.00083 0.00135 2.58962 R12 2.02954 0.00005 0.00000 0.00193 0.00205 2.03158 R13 4.24024 -0.00008 0.00000 -0.01673 -0.01685 4.22339 R14 5.58390 -0.00002 0.00000 0.00023 -0.00056 5.58334 R15 4.67519 -0.00008 0.00000 0.00828 0.00827 4.68346 R16 2.05048 0.00000 0.00000 -0.00044 -0.00044 2.05004 R17 2.04391 -0.00003 0.00000 -0.00365 -0.00220 2.04171 R18 5.27024 -0.00004 0.00000 0.00863 0.00789 5.27813 R19 5.23075 -0.00004 0.00000 0.09276 0.09245 5.32320 R20 2.02604 0.00002 0.00000 0.00020 0.00020 2.02624 R21 2.63780 -0.00014 0.00000 -0.00160 -0.00096 2.63684 R22 5.22238 0.00021 0.00000 -0.00483 -0.00469 5.21769 R23 2.02607 0.00003 0.00000 -0.00002 -0.00002 2.02605 R24 4.96891 -0.00015 0.00000 -0.03094 -0.03057 4.93834 R25 4.90767 0.00005 0.00000 0.01123 0.01128 4.91895 R26 2.79688 -0.00032 0.00000 -0.00390 -0.00407 2.79281 R27 2.63633 -0.00030 0.00000 -0.00043 -0.00018 2.63615 R28 2.25730 -0.00510 0.00000 -0.02045 -0.02045 2.23685 R29 2.59010 0.00007 0.00000 0.00196 0.00214 2.59224 R30 2.01246 -0.00003 0.00000 -0.00231 -0.00170 2.01077 R31 2.79961 -0.00042 0.00000 0.00092 0.00091 2.80052 R32 2.01355 -0.00018 0.00000 0.00040 0.00052 2.01407 R33 2.63423 -0.00048 0.00000 -0.00299 -0.00274 2.63148 R34 2.25658 -0.00459 0.00000 -0.01301 -0.01301 2.24356 A1 1.96347 -0.00008 0.00000 -0.00173 -0.00236 1.96111 A2 1.86412 0.00001 0.00000 0.00209 0.00252 1.86664 A3 1.93129 0.00003 0.00000 0.00071 0.00067 1.93196 A4 1.89906 0.00003 0.00000 -0.00354 -0.00342 1.89563 A5 1.93782 0.00003 0.00000 0.00390 0.00418 1.94199 A6 1.86352 -0.00002 0.00000 -0.00162 -0.00174 1.86178 A7 2.09349 0.00015 0.00000 0.00910 0.00899 2.10248 A8 2.03471 -0.00005 0.00000 -0.00202 -0.00163 2.03308 A9 1.44938 0.00000 0.00000 -0.02096 -0.02150 1.42788 A10 1.64691 -0.00004 0.00000 -0.00280 -0.00330 1.64361 A11 1.45082 -0.00005 0.00000 0.01470 0.01461 1.46542 A12 2.08105 -0.00013 0.00000 -0.00468 -0.00479 2.07626 A13 1.45330 0.00011 0.00000 0.01200 0.01220 1.46550 A14 2.15749 0.00005 0.00000 -0.00667 -0.00743 2.15006 A15 2.17248 0.00001 0.00000 0.00643 0.00625 2.17873 A16 1.44321 0.00003 0.00000 -0.01490 -0.01457 1.42864 A17 0.81327 -0.00003 0.00000 0.00422 0.00451 0.81778 A18 2.09768 0.00000 0.00000 -0.00656 -0.00650 2.09118 A19 2.03490 -0.00002 0.00000 -0.00258 -0.00256 2.03234 A20 1.44215 0.00003 0.00000 0.02761 0.02748 1.46963 A21 1.43877 0.00002 0.00000 -0.00794 -0.00807 1.43070 A22 2.08097 0.00001 0.00000 0.00419 0.00413 2.08510 A23 1.70382 0.00005 0.00000 0.01201 0.01180 1.71562 A24 1.44393 0.00004 0.00000 -0.00621 -0.00613 1.43780 A25 2.14694 0.00005 0.00000 0.01275 0.01208 2.15901 A26 2.18042 -0.00005 0.00000 -0.01161 -0.01170 2.16873 A27 1.45547 -0.00005 0.00000 0.00646 0.00692 1.46238 A28 0.81004 0.00000 0.00000 -0.00172 -0.00151 0.80853 A29 1.96366 -0.00001 0.00000 -0.00291 -0.00415 1.95950 A30 1.90040 -0.00004 0.00000 -0.00788 -0.00871 1.89169 A31 1.93948 -0.00007 0.00000 0.00259 0.00323 1.94271 A32 1.53426 0.00003 0.00000 -0.02874 -0.02952 1.50474 A33 1.86511 0.00003 0.00000 -0.01498 -0.01367 1.85144 A34 1.92959 0.00006 0.00000 0.00663 0.00667 1.93626 A35 1.86091 0.00002 0.00000 0.01665 0.01657 1.87749 A36 2.77281 0.00001 0.00000 -0.00098 -0.00463 2.76819 A37 2.09425 0.00009 0.00000 -0.00078 -0.00067 2.09358 A38 2.07443 0.00007 0.00000 0.00009 -0.00024 2.07419 A39 2.08600 -0.00015 0.00000 0.00162 0.00179 2.08779 A40 2.01260 0.00006 0.00000 0.00330 0.00352 2.01611 A41 1.57045 0.00008 0.00000 -0.00412 -0.00445 1.56600 A42 2.07607 -0.00018 0.00000 -0.00379 -0.00399 2.07208 A43 2.09440 0.00018 0.00000 0.00354 0.00366 2.09806 A44 2.08592 -0.00002 0.00000 0.00021 0.00028 2.08619 A45 1.85316 -0.00018 0.00000 -0.00420 -0.00459 1.84857 A46 2.29287 0.00018 0.00000 0.00325 0.00344 2.29631 A47 2.13715 0.00000 0.00000 0.00093 0.00112 2.13827 A48 1.07372 -0.00004 0.00000 0.00083 0.00115 1.07487 A49 0.92360 0.00000 0.00000 0.00035 0.00063 0.92423 A50 1.23552 -0.00001 0.00000 0.00271 0.00280 1.23832 A51 1.48903 -0.00002 0.00000 0.00470 0.00499 1.49402 A52 1.92081 0.00006 0.00000 0.03157 0.03224 1.95305 A53 2.14623 -0.00001 0.00000 -0.02935 -0.02990 2.11633 A54 0.86361 0.00000 0.00000 -0.01118 -0.01105 0.85256 A55 1.64240 0.00008 0.00000 -0.01749 -0.01692 1.62548 A56 0.84125 0.00000 0.00000 0.00119 0.00125 0.84250 A57 2.21441 0.00007 0.00000 -0.01642 -0.01645 2.19796 A58 1.60057 0.00001 0.00000 0.02854 0.02836 1.62893 A59 1.31961 -0.00002 0.00000 -0.01054 -0.01041 1.30920 A60 0.96172 0.00002 0.00000 -0.01267 -0.01250 0.94922 A61 2.43955 0.00006 0.00000 -0.04668 -0.04686 2.39268 A62 1.74549 -0.00003 0.00000 0.04811 0.04757 1.79306 A63 0.94434 -0.00001 0.00000 -0.01577 -0.01434 0.93001 A64 1.47787 0.00004 0.00000 -0.03365 -0.03335 1.44452 A65 2.28590 0.00003 0.00000 0.01015 0.00921 2.29510 A66 1.32082 0.00000 0.00000 0.02484 0.02515 1.34598 A67 1.88724 0.00006 0.00000 0.00401 0.00437 1.89161 A68 2.10628 -0.00004 0.00000 -0.00058 -0.00084 2.10544 A69 2.21734 -0.00005 0.00000 -0.00587 -0.00601 2.21133 A70 1.07440 -0.00005 0.00000 -0.00279 -0.00262 1.07178 A71 1.64466 0.00005 0.00000 0.03087 0.03148 1.67614 A72 0.85695 0.00004 0.00000 -0.00084 -0.00063 0.85632 A73 1.49582 -0.00008 0.00000 -0.00375 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-2.73405 0.00004 0.00000 -0.00604 -0.00611 -2.74015 D168 -0.02006 0.00007 0.00000 -0.01816 -0.01828 -0.03834 D169 1.83538 -0.00002 0.00000 0.00689 0.00653 1.84190 D170 -1.29266 -0.00005 0.00000 -0.00275 -0.00321 -1.29587 D171 0.76668 0.00001 0.00000 -0.00414 -0.00362 0.76306 D172 -2.36135 -0.00002 0.00000 -0.01378 -0.01337 -2.37471 D173 1.41396 0.00010 0.00000 0.02140 0.02144 1.43539 D174 -1.71407 0.00008 0.00000 0.01176 0.01170 -1.70238 D175 2.22360 -0.00004 0.00000 0.01119 0.01092 2.23452 D176 -0.90444 -0.00007 0.00000 0.00155 0.00118 -0.90326 D177 -0.09469 0.00005 0.00000 0.00622 0.00651 -0.08817 D178 3.06047 0.00002 0.00000 -0.00341 -0.00323 3.05724 D179 -2.84076 0.00004 0.00000 0.01256 0.01272 -2.82804 D180 0.31439 0.00001 0.00000 0.00293 0.00298 0.31737 D181 0.15369 0.00000 0.00000 0.00314 0.00279 0.15648 D182 -3.00000 0.00003 0.00000 0.01174 0.01148 -2.98852 Item Value Threshold Converged? Maximum Force 0.005099 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.143238 0.001800 NO RMS Displacement 0.029927 0.001200 NO Predicted change in Energy=-3.776660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807522 -0.264290 -0.370515 2 6 0 -0.363616 0.121205 -0.108089 3 6 0 -1.970797 2.287593 -0.427620 4 6 0 -2.721432 0.980316 -0.606761 5 1 0 -1.814044 -0.873878 -1.267715 6 1 0 -2.188853 -0.884980 0.429195 7 1 0 -3.058772 0.966374 -1.637719 8 1 0 -3.598215 0.948967 0.023788 9 6 0 0.163768 1.261957 -0.660868 10 1 0 1.226518 1.370166 -0.753342 11 6 0 -0.659047 2.378504 -0.813561 12 1 0 -0.218918 3.336729 -1.007409 13 1 0 -2.568760 3.179294 -0.372133 14 1 0 0.300847 -0.674393 0.176892 15 6 0 -0.874013 3.245705 1.900294 16 6 0 -1.642646 1.990899 1.763082 17 6 0 -0.778947 0.935894 1.913730 18 6 0 0.578367 1.485189 2.142236 19 8 0 0.464606 2.865564 1.998232 20 1 0 -2.694613 1.979279 1.922573 21 1 0 -1.015851 -0.049494 2.243598 22 8 0 -1.217141 4.378323 1.924092 23 8 0 1.608083 0.951166 2.395318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517346 0.000000 3 C 2.557739 2.716315 0.000000 4 C 1.562078 2.558523 1.518064 0.000000 5 H 1.084716 2.106814 3.274940 2.167545 0.000000 6 H 1.081760 2.152341 3.293463 2.199130 1.737845 7 H 2.164709 3.212155 2.096104 1.084835 2.252283 8 H 2.198647 3.341439 2.155036 1.080428 2.859023 9 C 2.509924 1.372958 2.379644 2.899419 2.973516 10 H 3.467477 2.122447 3.342243 3.969858 3.813834 11 C 2.915415 2.383353 1.370366 2.500226 3.481131 12 H 3.987059 3.342052 2.122716 3.460604 4.510145 13 H 3.526720 3.779456 1.075067 2.216724 4.218990 14 H 2.216542 1.075036 3.781424 3.533602 2.568939 15 C 4.283465 3.749215 2.745923 3.851009 5.281184 16 C 3.108906 2.938189 2.234924 2.793065 4.173974 17 C 2.777802 2.219003 2.954576 3.182467 3.803722 18 C 3.881631 2.794950 3.707593 4.324413 4.787128 19 O 4.535362 3.557253 3.485684 4.526697 5.462791 20 H 3.328480 3.606879 2.478381 2.719591 4.369650 21 H 2.739793 2.446422 3.675500 3.477651 3.694055 22 O 5.212257 4.793883 3.235691 4.496060 6.174912 23 O 4.559991 3.292944 4.750094 5.268588 5.334749 6 7 8 9 10 6 H 0.000000 7 H 2.907989 0.000000 8 H 2.348195 1.746971 0.000000 9 C 3.366362 3.380292 3.836566 0.000000 10 H 4.260144 4.394186 4.905037 1.072239 0.000000 11 C 3.812490 2.903796 3.373936 1.395356 2.139094 12 H 4.875172 3.752419 4.264320 2.138042 2.453814 13 H 4.159901 2.595927 2.488150 3.350561 4.221658 14 H 2.511296 4.155956 4.226279 2.114257 2.429491 15 C 4.577717 4.741947 4.027103 3.401735 3.869323 16 C 3.216874 3.823678 2.816916 3.109666 3.866498 17 C 2.739939 4.220346 3.394161 2.761084 3.365079 18 C 4.026129 5.271243 4.713724 2.842378 2.969461 19 O 4.854822 5.407518 4.906963 3.119755 3.223024 20 H 3.269549 3.719444 2.341671 3.919064 4.786106 21 H 2.316469 4.502237 3.548674 3.398135 4.003161 22 O 5.557094 5.264931 4.587063 4.277928 4.710534 23 O 4.653364 6.168075 5.720988 3.394541 3.199252 11 12 13 14 15 11 C 0.000000 12 H 1.072141 0.000000 13 H 2.117340 2.439286 0.000000 14 H 3.350012 4.214479 4.836009 0.000000 15 C 2.857141 2.981974 2.835577 4.440449 0.000000 16 C 2.785102 3.393211 2.613257 3.660184 1.477892 17 C 3.087655 3.822394 3.668984 2.602996 2.311806 18 C 3.326550 3.739535 4.369948 2.933153 2.295073 19 O 3.066920 3.118185 3.862430 3.984394 1.394991 20 H 3.433561 4.068972 2.592595 4.366023 2.217863 21 H 3.920294 4.761371 4.436062 2.528926 3.316069 22 O 3.435911 3.267271 2.921847 5.557602 1.183691 23 O 4.180200 4.539536 5.483553 3.045115 3.416249 16 17 18 19 20 16 C 0.000000 17 C 1.371753 0.000000 18 C 2.309199 1.481971 0.000000 19 O 2.293654 2.297213 1.392520 0.000000 20 H 1.064052 2.181400 3.317345 3.282056 0.000000 21 H 2.187914 1.065798 2.215187 3.278645 2.652775 22 O 2.430385 3.470221 3.411988 2.263230 2.817506 23 O 3.471023 2.435173 1.187243 2.264980 4.449011 21 22 23 21 H 0.000000 22 O 4.443890 0.000000 23 O 2.812359 4.466469 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 -2.377438 0.738867 -0.576679 2 6 0 -1.278369 1.370672 0.257112 3 6 0 -1.229072 -1.343003 0.366241 4 6 0 -2.381758 -0.819665 -0.471584 5 1 0 -3.320336 1.114279 -0.193772 6 1 0 -2.309827 1.062506 -1.606675 7 1 0 -3.288179 -1.125614 0.039945 8 1 0 -2.388129 -1.279110 -1.449436 9 6 0 -0.839052 0.761439 1.406393 10 1 0 -0.320018 1.332933 2.150500 11 6 0 -0.802385 -0.632496 1.457581 12 1 0 -0.243005 -1.118300 2.232549 13 1 0 -1.044436 -2.401033 0.318803 14 1 0 -1.140539 2.430881 0.144589 15 6 0 1.446271 -1.159358 -0.224447 16 6 0 0.340449 -0.683563 -1.081734 17 6 0 0.353387 0.688129 -1.082843 18 6 0 1.466705 1.135596 -0.213053 19 8 0 1.994974 -0.018051 0.360656 20 1 0 -0.077597 -1.316151 -1.828243 21 1 0 -0.021578 1.335999 -1.841520 22 8 0 1.855635 -2.247606 -0.002498 23 8 0 1.894543 2.218645 0.018260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2401172 0.8939374 0.6728022 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 825.1274350332 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) = -605.610015566 A.U. after 13 cycles Convg = 0.5834D-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 -0.000830280 0.000450975 -0.000010894 2 6 0.001561139 0.000167623 0.001650554 3 6 -0.002410796 0.000629958 0.001978695 4 6 0.003675933 -0.000196869 -0.001277315 5 1 0.000029309 -0.000119630 -0.000087851 6 1 0.000016903 0.000191869 0.000259645 7 1 -0.001819610 -0.000495390 0.000514492 8 1 -0.000497962 -0.000126159 -0.000021056 9 6 -0.000649312 0.000106890 -0.000306667 10 1 -0.000037059 0.000104896 0.000333938 11 6 0.000872722 -0.000130064 -0.000252971 12 1 -0.000043132 -0.000032330 -0.000079514 13 1 0.000936779 -0.000340049 -0.000311408 14 1 -0.000486200 0.000258333 -0.000490178 15 6 0.004898900 -0.014321088 -0.000067934 16 6 -0.000623074 -0.001654992 -0.001516972 17 6 0.000195605 -0.000761097 -0.000367490 18 6 -0.007429414 0.003779578 -0.001436695 19 8 0.001709585 0.000831461 0.000418187 20 1 -0.000914806 0.000202152 0.000270441 21 1 -0.000937821 0.000324009 -0.000509286 22 8 -0.004793330 0.015235142 0.000000437 23 8 0.007575923 -0.004105220 0.001309844 ------------------------------------------------------------------- Cartesian Forces: Max 0.015235142 RMS 0.003145262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015967272 RMS 0.001061442 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 19 20 21 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 --- -0.03431 -0.00012 0.00197 0.00226 0.00593 Eigenvalues --- 0.00697 0.00714 0.00793 0.01033 0.01108 Eigenvalues --- 0.01182 0.01410 0.01520 0.01645 0.01879 Eigenvalues --- 0.01979 0.02009 0.02310 0.02407 0.02440 Eigenvalues --- 0.02587 0.02786 0.03131 0.03212 0.03494 Eigenvalues --- 0.03590 0.03825 0.03951 0.04774 0.06066 Eigenvalues --- 0.06136 0.06632 0.06927 0.08450 0.09554 Eigenvalues --- 0.11738 0.12776 0.13925 0.14372 0.16708 Eigenvalues --- 0.18711 0.20557 0.21470 0.22648 0.24724 Eigenvalues --- 0.26173 0.26425 0.27167 0.27983 0.28452 Eigenvalues --- 0.29713 0.29842 0.30045 0.31480 0.37627 Eigenvalues --- 0.39886 0.40215 0.40482 0.40585 0.40666 Eigenvalues --- 0.42395 0.76198 0.84543 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R25 1 -0.32054 -0.31960 -0.23262 -0.22468 -0.20963 R7 R15 R9 R18 R22 1 -0.20673 -0.20173 -0.16472 -0.13669 -0.13379 RFO step: Lambda0=5.034815331D-05 Lambda=-8.40865594D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.02796110 RMS(Int)= 0.00088063 Iteration 2 RMS(Cart)= 0.00072027 RMS(Int)= 0.00043659 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00043659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86737 0.00025 0.00000 -0.00159 -0.00120 2.86617 R2 2.95190 -0.00050 0.00000 -0.00134 -0.00108 2.95081 R3 2.04982 0.00014 0.00000 0.00071 0.00071 2.05052 R4 2.04423 0.00008 0.00000 0.00040 0.00040 2.04463 R5 2.59451 -0.00003 0.00000 -0.00961 -0.00906 2.58545 R6 2.03152 -0.00048 0.00000 -0.00099 -0.00078 2.03074 R7 5.55237 -0.00033 0.00000 0.02461 0.02375 5.57612 R8 4.19331 -0.00027 0.00000 0.09118 0.09113 4.28444 R9 4.62307 -0.00031 0.00000 0.03576 0.03557 4.65864 R10 2.86873 0.00008 0.00000 -0.00271 -0.00357 2.86515 R11 2.58962 0.00066 0.00000 0.01160 0.01211 2.60173 R12 2.03158 -0.00070 0.00000 -0.00715 -0.00724 2.02434 R13 4.22339 -0.00021 0.00000 -0.08369 -0.08340 4.14000 R14 5.58334 -0.00010 0.00000 -0.02193 -0.02293 5.56041 R15 4.68346 -0.00002 0.00000 -0.08087 -0.08091 4.60255 R16 2.05004 0.00008 0.00000 -0.00022 -0.00022 2.04982 R17 2.04171 0.00027 0.00000 0.00318 0.00343 2.04514 R18 5.27813 -0.00015 0.00000 -0.06728 -0.06730 5.21083 R19 5.32320 0.00005 0.00000 -0.01638 -0.01636 5.30684 R20 2.02624 -0.00005 0.00000 0.00012 0.00012 2.02636 R21 2.63684 -0.00019 0.00000 0.00649 0.00711 2.64395 R22 5.21769 -0.00018 0.00000 0.04058 0.04103 5.25872 R23 2.02605 -0.00003 0.00000 -0.00005 -0.00005 2.02600 R24 4.93834 -0.00017 0.00000 -0.10307 -0.10274 4.83560 R25 4.91895 -0.00026 0.00000 0.12265 0.12252 5.04147 R26 2.79281 0.00152 0.00000 0.00675 0.00670 2.79951 R27 2.63615 0.00118 0.00000 -0.00254 -0.00242 2.63373 R28 2.23685 0.01597 0.00000 0.03034 0.03034 2.26719 R29 2.59224 -0.00024 0.00000 -0.00309 -0.00237 2.58987 R30 2.01077 0.00084 0.00000 0.00690 0.00688 2.01765 R31 2.80052 0.00076 0.00000 -0.00480 -0.00483 2.79569 R32 2.01407 -0.00019 0.00000 -0.00599 -0.00567 2.00839 R33 2.63148 0.00072 0.00000 0.00737 0.00740 2.63888 R34 2.24356 0.00870 0.00000 0.01955 0.01955 2.26312 A1 1.96111 0.00011 0.00000 0.00354 0.00219 1.96330 A2 1.86664 -0.00001 0.00000 0.00862 0.00909 1.87573 A3 1.93196 -0.00012 0.00000 -0.01084 -0.01046 1.92150 A4 1.89563 -0.00008 0.00000 -0.00391 -0.00356 1.89207 A5 1.94199 0.00002 0.00000 0.00643 0.00688 1.94887 A6 1.86178 0.00008 0.00000 -0.00403 -0.00426 1.85752 A7 2.10248 -0.00012 0.00000 0.01930 0.01826 2.12074 A8 2.03308 0.00001 0.00000 -0.01256 -0.01206 2.02102 A9 1.42788 -0.00012 0.00000 -0.04863 -0.04835 1.37953 A10 1.64361 -0.00012 0.00000 -0.04048 -0.04034 1.60327 A11 1.46542 -0.00014 0.00000 -0.02768 -0.02745 1.43798 A12 2.07626 0.00009 0.00000 0.00660 0.00659 2.08285 A13 1.46550 0.00001 0.00000 -0.00199 -0.00179 1.46371 A14 2.15006 0.00004 0.00000 -0.02322 -0.02332 2.12674 A15 2.17873 0.00012 0.00000 0.02500 0.02434 2.20308 A16 1.42864 0.00018 0.00000 0.01335 0.01347 1.44211 A17 0.81778 -0.00006 0.00000 -0.00493 -0.00471 0.81308 A18 2.09118 -0.00023 0.00000 -0.00705 -0.00734 2.08384 A19 2.03234 0.00029 0.00000 0.01189 0.01203 2.04437 A20 1.46963 -0.00008 0.00000 0.01835 0.01849 1.48812 A21 1.43070 0.00002 0.00000 -0.01307 -0.01321 1.41749 A22 2.08510 -0.00010 0.00000 -0.00809 -0.00791 2.07719 A23 1.71562 -0.00011 0.00000 0.01902 0.01896 1.73458 A24 1.43780 -0.00008 0.00000 0.00533 0.00546 1.44325 A25 2.15901 0.00009 0.00000 0.02944 0.02935 2.18836 A26 2.16873 0.00017 0.00000 -0.01881 -0.01934 2.14939 A27 1.46238 0.00010 0.00000 -0.00448 -0.00407 1.45831 A28 0.80853 0.00015 0.00000 0.00778 0.00815 0.81668 A29 1.95950 0.00014 0.00000 -0.00276 -0.00354 1.95596 A30 1.89169 -0.00023 0.00000 -0.00212 -0.00156 1.89013 A31 1.94271 -0.00001 0.00000 0.00387 0.00435 1.94706 A32 1.50474 -0.00006 0.00000 -0.01914 -0.01952 1.48522 A33 1.85144 0.00051 0.00000 0.01578 0.01613 1.86757 A34 1.93626 -0.00015 0.00000 -0.00501 -0.00513 1.93114 A35 1.87749 -0.00027 0.00000 -0.00952 -0.00997 1.86752 A36 2.76819 0.00050 0.00000 0.01088 0.01048 2.77867 A37 2.09358 -0.00013 0.00000 -0.00444 -0.00426 2.08933 A38 2.07419 0.00015 0.00000 0.00233 0.00199 2.07618 A39 2.08779 -0.00004 0.00000 0.00277 0.00290 2.09069 A40 2.01611 -0.00006 0.00000 0.00098 0.00126 2.01737 A41 1.56600 0.00008 0.00000 -0.01783 -0.01814 1.54786 A42 2.07208 -0.00007 0.00000 -0.00243 -0.00267 2.06942 A43 2.09806 0.00002 0.00000 0.00047 0.00058 2.09863 A44 2.08619 0.00005 0.00000 -0.00095 -0.00090 2.08529 A45 1.84857 0.00026 0.00000 0.00193 0.00181 1.85038 A46 2.29631 -0.00036 0.00000 -0.00640 -0.00643 2.28988 A47 2.13827 0.00010 0.00000 0.00429 0.00424 2.14251 A48 1.07487 0.00015 0.00000 0.00397 0.00388 1.07875 A49 0.92423 0.00004 0.00000 0.00374 0.00337 0.92759 A50 1.23832 0.00009 0.00000 0.01239 0.01186 1.25018 A51 1.49402 -0.00001 0.00000 0.01236 0.01236 1.50638 A52 1.95305 -0.00013 0.00000 0.01694 0.01768 1.97073 A53 2.11633 0.00014 0.00000 -0.02216 -0.02281 2.09352 A54 0.85256 0.00002 0.00000 0.00441 0.00414 0.85670 A55 1.62548 0.00001 0.00000 -0.02084 -0.02028 1.60519 A56 0.84250 0.00000 0.00000 0.01589 0.01597 0.85846 A57 2.19796 0.00004 0.00000 -0.01261 -0.01250 2.18547 A58 1.62893 0.00000 0.00000 0.03985 0.03969 1.66861 A59 1.30920 0.00005 0.00000 -0.02054 -0.02075 1.28844 A60 0.94922 0.00003 0.00000 0.00732 0.00718 0.95640 A61 2.39268 0.00010 0.00000 -0.03296 -0.03325 2.35943 A62 1.79306 0.00002 0.00000 0.05245 0.05232 1.84538 A63 0.93001 0.00001 0.00000 -0.02771 -0.02751 0.90250 A64 1.44452 0.00007 0.00000 -0.03891 -0.03865 1.40587 A65 2.29510 -0.00002 0.00000 0.03580 0.03465 2.32975 A66 1.34598 -0.00002 0.00000 0.00437 0.00451 1.35049 A67 1.89161 -0.00013 0.00000 -0.00210 -0.00206 1.88955 A68 2.10544 0.00001 0.00000 -0.00437 -0.00476 2.10068 A69 2.21133 0.00011 0.00000 0.00380 0.00415 2.21548 A70 1.07178 0.00011 0.00000 -0.00115 -0.00125 1.07053 A71 1.67614 -0.00013 0.00000 0.02160 0.02229 1.69843 A72 0.85632 0.00009 0.00000 0.00180 0.00191 0.85823 A73 1.49231 0.00002 0.00000 -0.01387 -0.01370 1.47862 A74 1.89872 0.00006 0.00000 -0.01499 -0.01454 1.88417 A75 2.18778 -0.00013 0.00000 0.00439 0.00393 2.19171 A76 0.80826 -0.00003 0.00000 -0.01306 -0.01288 0.79538 A77 1.59255 -0.00001 0.00000 -0.00913 -0.00947 1.58307 A78 1.35645 -0.00007 0.00000 0.01055 0.01146 1.36792 A79 2.06425 0.00004 0.00000 -0.03131 -0.03160 2.03265 A80 2.29654 -0.00005 0.00000 -0.04243 -0.04291 2.25363 A81 1.52302 -0.00010 0.00000 0.03999 0.04026 1.56329 A82 1.29404 0.00010 0.00000 -0.02666 -0.02671 1.26734 A83 1.88445 0.00009 0.00000 0.00257 0.00234 1.88679 A84 2.22069 -0.00015 0.00000 0.00703 0.00650 2.22719 A85 2.09272 0.00010 0.00000 0.00645 0.00637 2.09909 A86 1.85110 0.00058 0.00000 0.00243 0.00243 1.85353 A87 2.29230 -0.00048 0.00000 -0.00093 -0.00094 2.29136 A88 2.13978 -0.00010 0.00000 -0.00148 -0.00148 2.13830 A89 1.93455 -0.00079 0.00000 -0.00333 -0.00317 1.93138 D1 -0.52177 0.00012 0.00000 0.08616 0.08672 -0.43505 D2 3.02067 0.00017 0.00000 0.04923 0.04951 3.07018 D3 0.83968 0.00009 0.00000 0.04781 0.04711 0.88679 D4 1.24877 0.00007 0.00000 0.04625 0.04599 1.29476 D5 1.66337 0.00004 0.00000 0.04608 0.04593 1.70930 D6 1.55674 0.00008 0.00000 0.08893 0.08949 1.64623 D7 -1.18401 0.00013 0.00000 0.05200 0.05229 -1.13172 D8 2.91819 0.00004 0.00000 0.05058 0.04988 2.96807 D9 -2.95591 0.00002 0.00000 0.04902 0.04876 -2.90715 D10 -2.54131 0.00000 0.00000 0.04884 0.04870 -2.49261 D11 -2.70478 0.00010 0.00000 0.08338 0.08406 -2.62072 D12 0.83765 0.00015 0.00000 0.04644 0.04686 0.88451 D13 -1.34334 0.00007 0.00000 0.04502 0.04445 -1.29889 D14 -0.93425 0.00005 0.00000 0.04346 0.04333 -0.89091 D15 -0.51965 0.00002 0.00000 0.04329 0.04328 -0.47637 D16 -0.06627 -0.00018 0.00000 -0.08885 -0.08895 -0.15522 D17 1.97300 0.00038 0.00000 -0.07243 -0.07220 1.90080 D18 -2.24880 -0.00009 0.00000 -0.08311 -0.08282 -2.33162 D19 -0.88960 -0.00004 0.00000 -0.06702 -0.06702 -0.95661 D20 -2.12773 -0.00018 0.00000 -0.09912 -0.09921 -2.22694 D21 -0.08846 0.00038 0.00000 -0.08270 -0.08247 -0.17092 D22 1.97293 -0.00009 0.00000 -0.09338 -0.09309 1.87984 D23 -2.95105 -0.00005 0.00000 -0.07729 -0.07728 -3.02834 D24 2.11124 -0.00024 0.00000 -0.09553 -0.09580 2.01543 D25 -2.13268 0.00033 0.00000 -0.07911 -0.07905 -2.21173 D26 -0.07129 -0.00015 0.00000 -0.08980 -0.08967 -0.16097 D27 1.28791 -0.00010 0.00000 -0.07371 -0.07387 1.21404 D28 -2.78855 -0.00016 0.00000 -0.03961 -0.04021 -2.82877 D29 0.60423 -0.00005 0.00000 -0.04295 -0.04349 0.56074 D30 -0.05755 -0.00023 0.00000 -0.00599 -0.00578 -0.06333 D31 -2.94796 -0.00012 0.00000 -0.00933 -0.00906 -2.95701 D32 2.15419 -0.00006 0.00000 0.02408 0.02383 2.17802 D33 -0.73621 0.00005 0.00000 0.02074 0.02055 -0.71566 D34 1.68256 0.00011 0.00000 0.00169 0.00172 1.68429 D35 -1.20784 0.00022 0.00000 -0.00165 -0.00155 -1.20939 D36 -1.16544 0.00010 0.00000 -0.03568 -0.03561 -1.20106 D37 -0.50338 0.00007 0.00000 -0.02803 -0.02807 -0.53145 D38 -0.24407 0.00008 0.00000 -0.03593 -0.03595 -0.28002 D39 -1.18218 0.00003 0.00000 -0.04112 -0.04096 -1.22314 D40 -2.58513 -0.00006 0.00000 -0.00152 -0.00144 -2.58657 D41 0.07527 -0.00003 0.00000 -0.02153 -0.02174 0.05353 D42 0.96427 0.00000 0.00000 -0.00483 -0.00469 0.95958 D43 1.62633 -0.00003 0.00000 0.00282 0.00285 1.62918 D44 1.88565 -0.00002 0.00000 -0.00509 -0.00502 1.88062 D45 0.94754 -0.00007 0.00000 -0.01028 -0.01004 0.93749 D46 -0.45541 -0.00016 0.00000 0.02932 0.02948 -0.42593 D47 2.20499 -0.00013 0.00000 0.00932 0.00918 2.21417 D48 3.08151 0.00015 0.00000 0.00944 0.00998 3.09149 D49 -2.53962 0.00012 0.00000 0.01710 0.01753 -2.52209 D50 -2.28030 0.00013 0.00000 0.00919 0.00965 -2.27065 D51 3.06477 0.00008 0.00000 0.00400 0.00463 3.06940 D52 1.66182 -0.00001 0.00000 0.04360 0.04415 1.70598 D53 -1.96096 0.00001 0.00000 0.02359 0.02386 -1.93710 D54 -2.72547 0.00018 0.00000 -0.04374 -0.04389 -2.76937 D55 -2.06341 0.00015 0.00000 -0.03608 -0.03635 -2.09976 D56 -1.80410 0.00016 0.00000 -0.04399 -0.04423 -1.84832 D57 -2.74221 0.00011 0.00000 -0.04918 -0.04924 -2.79145 D58 2.13803 0.00002 0.00000 -0.00958 -0.00972 2.12831 D59 -1.48476 0.00005 0.00000 -0.02958 -0.03002 -1.51477 D60 -1.13474 0.00013 0.00000 -0.00578 -0.00550 -1.14024 D61 -3.02202 -0.00001 0.00000 0.02287 0.02296 -2.99907 D62 0.62095 0.00008 0.00000 0.05492 0.05489 0.67584 D63 -1.44228 -0.00003 0.00000 0.04922 0.04870 -1.39357 D64 2.80702 0.00007 0.00000 0.05407 0.05401 2.86103 D65 -2.92775 -0.00005 0.00000 0.04471 0.04487 -2.88288 D66 1.29221 -0.00016 0.00000 0.03901 0.03869 1.33089 D67 -0.74168 -0.00006 0.00000 0.04385 0.04400 -0.69769 D68 -0.73643 0.00017 0.00000 0.03589 0.03587 -0.70056 D69 -2.79966 0.00005 0.00000 0.03019 0.02969 -2.76997 D70 1.44964 0.00015 0.00000 0.03503 0.03500 1.48463 D71 -1.55034 0.00001 0.00000 0.02974 0.02994 -1.52040 D72 2.66962 -0.00010 0.00000 0.02404 0.02376 2.69337 D73 0.63573 0.00000 0.00000 0.02889 0.02906 0.66480 D74 -0.61029 0.00003 0.00000 -0.00794 -0.00776 -0.61805 D75 2.77928 0.00004 0.00000 0.00539 0.00559 2.78488 D76 2.95069 0.00007 0.00000 -0.00205 -0.00218 2.94851 D77 0.05708 0.00008 0.00000 0.01127 0.01117 0.06825 D78 1.13105 -0.00010 0.00000 0.00427 0.00429 1.13533 D79 -1.76256 -0.00010 0.00000 0.01760 0.01763 -1.74493 D80 0.76516 -0.00005 0.00000 0.01872 0.01899 0.78415 D81 -2.12845 -0.00004 0.00000 0.03205 0.03234 -2.09611 D82 1.15041 -0.00006 0.00000 -0.01080 -0.01145 1.13897 D83 -1.74319 -0.00005 0.00000 0.00252 0.00190 -1.74129 D84 -0.97949 0.00011 0.00000 0.00560 0.00516 -0.97433 D85 -2.53027 0.00012 0.00000 -0.00636 -0.00623 -2.53650 D86 0.99752 -0.00007 0.00000 0.03617 0.03635 1.03387 D87 1.12144 -0.00010 0.00000 -0.01277 -0.01311 1.10833 D88 1.69662 -0.00015 0.00000 -0.01852 -0.01868 1.67793 D89 1.13990 -0.00016 0.00000 -0.01805 -0.01834 1.12156 D90 2.63327 -0.00026 0.00000 0.02116 0.02120 2.65446 D91 -0.02829 -0.00035 0.00000 0.02909 0.02919 0.00090 D92 -0.99364 0.00010 0.00000 -0.00046 -0.00073 -0.99437 D93 -0.41846 0.00006 0.00000 -0.00620 -0.00631 -0.42477 D94 -0.97517 0.00005 0.00000 -0.00573 -0.00597 -0.98114 D95 0.51819 -0.00005 0.00000 0.03348 0.03357 0.55176 D96 -2.14336 -0.00015 0.00000 0.04140 0.04156 -2.10180 D97 -3.09889 0.00024 0.00000 0.01040 0.00977 -3.08912 D98 -2.52371 0.00020 0.00000 0.00465 0.00419 -2.51952 D99 -3.08043 0.00019 0.00000 0.00513 0.00453 -3.07589 D100 -1.58706 0.00009 0.00000 0.04434 0.04407 -1.54299 D101 2.03457 -0.00001 0.00000 0.05226 0.05206 2.08663 D102 2.59495 0.00000 0.00000 -0.04833 -0.04860 2.54635 D103 -3.11306 -0.00004 0.00000 -0.05408 -0.05418 3.11595 D104 2.61341 -0.00005 0.00000 -0.05361 -0.05384 2.55957 D105 -2.17641 -0.00016 0.00000 -0.01440 -0.01430 -2.19071 D106 1.44522 -0.00025 0.00000 -0.00647 -0.00631 1.43892 D107 0.48343 0.00006 0.00000 0.02366 0.02299 0.50642 D108 2.62993 -0.00002 0.00000 0.01901 0.01891 2.64884 D109 2.08434 -0.00013 0.00000 0.05986 0.05944 2.14378 D110 0.06651 0.00002 0.00000 0.03465 0.03443 0.10094 D111 -2.15297 -0.00009 0.00000 0.03964 0.03929 -2.11368 D112 -1.85954 -0.00007 0.00000 0.07228 0.07217 -1.78737 D113 0.28696 -0.00015 0.00000 0.06763 0.06809 0.35506 D114 -0.25863 -0.00027 0.00000 0.10848 0.10862 -0.15001 D115 -2.27646 -0.00011 0.00000 0.08327 0.08361 -2.19285 D116 1.78725 -0.00022 0.00000 0.08826 0.08847 1.87572 D117 -0.01998 -0.00003 0.00000 0.00253 0.00236 -0.01761 D118 2.87535 -0.00004 0.00000 -0.01050 -0.01066 2.86469 D119 -2.91123 0.00009 0.00000 0.00026 0.00013 -2.91110 D120 -0.01591 0.00008 0.00000 -0.01277 -0.01289 -0.02880 D121 -0.82515 0.00005 0.00000 -0.00930 -0.00921 -0.83436 D122 2.07017 0.00004 0.00000 -0.02232 -0.02223 2.04794 D123 2.55433 0.00005 0.00000 0.00061 0.00093 2.55527 D124 -1.40340 0.00000 0.00000 -0.01069 -0.01062 -1.41402 D125 2.19538 0.00004 0.00000 0.04469 0.04449 2.23987 D126 0.30823 -0.00006 0.00000 0.04055 0.04064 0.34887 D127 -1.74311 -0.00014 0.00000 0.02911 0.02911 -1.71400 D128 0.40667 0.00008 0.00000 0.00722 0.00740 0.41407 D129 2.73213 0.00003 0.00000 -0.00408 -0.00416 2.72797 D130 0.04772 0.00007 0.00000 0.05131 0.05096 0.09868 D131 -1.83943 -0.00003 0.00000 0.04716 0.04710 -1.79233 D132 2.39242 -0.00011 0.00000 0.03572 0.03558 2.42800 D133 -0.75680 0.00004 0.00000 -0.02329 -0.02375 -0.78055 D134 -1.81364 -0.00015 0.00000 -0.01586 -0.01565 -1.82929 D135 -1.79178 0.00007 0.00000 -0.03768 -0.03754 -1.82932 D136 -2.24332 0.00001 0.00000 -0.04931 -0.04801 -2.29132 D137 -2.19283 -0.00001 0.00000 -0.01725 -0.01684 -2.20967 D138 0.10100 -0.00002 0.00000 0.00759 0.00749 0.10849 D139 2.86259 -0.00003 0.00000 0.00218 0.00223 2.86482 D140 2.37580 0.00000 0.00000 -0.04529 -0.04591 2.32989 D141 1.31896 -0.00018 0.00000 -0.03785 -0.03781 1.28115 D142 1.34082 0.00004 0.00000 -0.05968 -0.05970 1.28112 D143 0.88929 -0.00003 0.00000 -0.07130 -0.07017 0.81912 D144 0.93978 -0.00004 0.00000 -0.03924 -0.03901 0.90077 D145 -3.04958 -0.00006 0.00000 -0.01440 -0.01467 -3.06425 D146 -0.28799 -0.00007 0.00000 -0.01982 -0.01994 -0.30793 D147 -0.16102 0.00015 0.00000 0.00468 0.00477 -0.15626 D148 2.98854 0.00018 0.00000 0.02426 0.02466 3.01321 D149 0.90330 0.00005 0.00000 -0.01892 -0.01921 0.88409 D150 0.46244 0.00005 0.00000 -0.04840 -0.04649 0.41595 D151 2.25575 -0.00003 0.00000 -0.01094 -0.01039 2.24537 D152 -1.32562 0.00010 0.00000 0.02947 0.02997 -1.29565 D153 1.25827 0.00010 0.00000 -0.01856 -0.01874 1.23953 D154 0.81741 0.00010 0.00000 -0.04803 -0.04602 0.77139 D155 2.61072 0.00002 0.00000 -0.01058 -0.00992 2.60081 D156 -0.97065 0.00015 0.00000 0.02983 0.03044 -0.94021 D157 0.32744 0.00003 0.00000 -0.06425 -0.06643 0.26101 D158 -0.11342 0.00002 0.00000 -0.09372 -0.09371 -0.20713 D159 1.67989 -0.00006 0.00000 -0.05627 -0.05761 1.62228 D160 -1.90148 0.00008 0.00000 -0.01586 -0.01725 -1.91873 D161 -1.36042 0.00006 0.00000 -0.02331 -0.02415 -1.38457 D162 -1.80128 0.00005 0.00000 -0.05278 -0.05142 -1.85270 D163 -0.00797 -0.00003 0.00000 -0.01533 -0.01532 -0.02329 D164 2.69385 0.00011 0.00000 0.02508 0.02503 2.71888 D165 2.19058 0.00010 0.00000 -0.01508 -0.01582 2.17477 D166 1.74972 0.00009 0.00000 -0.04455 -0.04309 1.70663 D167 -2.74015 0.00002 0.00000 -0.00709 -0.00699 -2.74714 D168 -0.03834 0.00015 0.00000 0.03332 0.03336 -0.00497 D169 1.84190 0.00005 0.00000 -0.00480 -0.00483 1.83708 D170 -1.29587 0.00017 0.00000 -0.00939 -0.00957 -1.30544 D171 0.76306 -0.00002 0.00000 -0.01164 -0.01115 0.75191 D172 -2.37471 0.00010 0.00000 -0.01622 -0.01589 -2.39061 D173 1.43539 -0.00001 0.00000 0.01101 0.01113 1.44653 D174 -1.70238 0.00010 0.00000 0.00643 0.00639 -1.69599 D175 2.23452 -0.00003 0.00000 -0.01124 -0.01117 2.22335 D176 -0.90326 0.00008 0.00000 -0.01582 -0.01592 -0.91917 D177 -0.08817 0.00004 0.00000 0.01791 0.01800 -0.07017 D178 3.05724 0.00016 0.00000 0.01333 0.01326 3.07050 D179 -2.82804 0.00000 0.00000 -0.01927 -0.01899 -2.84702 D180 0.31737 0.00011 0.00000 -0.02385 -0.02373 0.29364 D181 0.15648 -0.00014 0.00000 -0.01360 -0.01367 0.14281 D182 -2.98852 -0.00024 0.00000 -0.00951 -0.00944 -2.99796 Item Value Threshold Converged? Maximum Force 0.015967 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.146187 0.001800 NO RMS Displacement 0.028046 0.001200 NO Predicted change in Energy=-4.800683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821646 -0.253988 -0.347387 2 6 0 -0.360301 0.102730 -0.153375 3 6 0 -1.951870 2.294839 -0.398372 4 6 0 -2.712861 1.000823 -0.610976 5 1 0 -1.885582 -0.907293 -1.211403 6 1 0 -2.179529 -0.827757 0.497226 7 1 0 -3.026114 0.983974 -1.649343 8 1 0 -3.611994 0.983563 -0.008890 9 6 0 0.172977 1.246184 -0.682517 10 1 0 1.236358 1.338747 -0.784898 11 6 0 -0.638026 2.380111 -0.800930 12 1 0 -0.185196 3.337609 -0.966976 13 1 0 -2.529346 3.193305 -0.315778 14 1 0 0.290825 -0.713901 0.099533 15 6 0 -0.911055 3.235805 1.892642 16 6 0 -1.647664 1.958981 1.745043 17 6 0 -0.760779 0.928829 1.919664 18 6 0 0.579385 1.510480 2.152719 19 8 0 0.434411 2.892135 2.011148 20 1 0 -2.705207 1.926398 1.888266 21 1 0 -0.974257 -0.065521 2.228258 22 8 0 -1.292665 4.373237 1.889443 23 8 0 1.629139 0.996801 2.414202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516712 0.000000 3 C 2.552660 2.720011 0.000000 4 C 1.561504 2.559396 1.516174 0.000000 5 H 1.085090 2.113304 3.304400 2.164673 0.000000 6 H 1.081971 2.144453 3.256459 2.203692 1.735552 7 H 2.162958 3.181364 2.106489 1.084720 2.251554 8 H 2.202604 3.371981 2.151081 1.082242 2.828759 9 C 2.518203 1.368161 2.386502 2.897133 3.025698 10 H 3.475573 2.115628 3.350868 3.967465 3.869511 11 C 2.923206 2.383888 1.376776 2.498692 3.540044 12 H 3.995176 3.340218 2.128808 3.460693 4.579329 13 H 3.519328 3.779258 1.071234 2.219865 4.246350 14 H 2.207667 1.074623 3.785513 3.530897 2.548078 15 C 4.245652 3.782285 2.686533 3.809168 5.267833 16 C 3.050535 2.950757 2.190792 2.757452 4.124646 17 C 2.768395 2.267226 2.942443 3.196865 3.800014 18 C 3.889579 2.860567 3.678388 4.328585 4.820686 19 O 4.533273 3.619048 3.443383 4.511975 5.495712 20 H 3.245444 3.604532 2.435565 2.665138 4.278965 21 H 2.718002 2.465244 3.664179 3.495867 3.656551 22 O 5.166666 4.824898 3.160441 4.431955 6.152300 23 O 4.593339 3.368930 4.734881 5.291945 5.396652 6 7 8 9 10 6 H 0.000000 7 H 2.933741 0.000000 8 H 2.364105 1.741937 0.000000 9 C 3.350718 3.352266 3.853408 0.000000 10 H 4.243332 4.363692 4.922893 1.072302 0.000000 11 C 3.788385 2.893436 3.379669 1.399120 2.144298 12 H 4.844743 3.751805 4.266429 2.140856 2.459557 13 H 4.117316 2.627988 2.479772 3.350869 4.223741 14 H 2.504750 4.116241 4.257363 2.113628 2.426853 15 C 4.479817 4.699987 3.997936 3.430038 3.921662 16 C 3.099329 3.791124 2.808258 3.117028 3.886243 17 C 2.668666 4.227600 3.442636 2.782797 3.386923 18 C 3.977389 5.266167 4.745299 2.876385 3.015079 19 O 4.791893 5.386604 4.908828 3.167544 3.297576 20 H 3.129969 3.675027 2.304431 3.918617 4.798654 21 H 2.242802 4.510804 3.614286 3.392540 3.992230 22 O 5.456660 5.197591 4.524692 4.305990 4.770345 23 O 4.637862 6.179316 5.774169 3.431075 3.241211 11 12 13 14 15 11 C 0.000000 12 H 1.072114 0.000000 13 H 2.115124 2.437195 0.000000 14 H 3.353581 4.216488 4.836539 0.000000 15 C 2.839381 2.952059 2.738209 4.501104 0.000000 16 C 2.771047 3.375571 2.558887 3.689138 1.481439 17 C 3.085922 3.803447 3.640451 2.667828 2.312024 18 C 3.310950 3.695333 4.311564 3.040841 2.294733 19 O 3.052879 3.074343 3.780098 4.083917 1.393711 20 H 3.422115 4.061328 2.548292 4.375723 2.221159 21 H 3.907703 4.734283 4.417054 2.559746 3.318944 22 O 3.411628 3.233905 2.790092 5.620515 1.199745 23 O 4.170210 4.494837 5.437869 3.174158 3.426040 16 17 18 19 20 16 C 0.000000 17 C 1.370500 0.000000 18 C 2.308052 1.479416 0.000000 19 O 2.297090 2.300308 1.396434 0.000000 20 H 1.067694 2.185619 3.321366 3.287088 0.000000 21 H 2.187597 1.062796 2.214337 3.283170 2.660737 22 O 2.444485 3.485364 3.430636 2.278435 2.825295 23 O 3.480086 2.441494 1.197590 2.276426 4.464002 21 22 23 21 H 0.000000 22 O 4.463042 0.000000 23 O 2.817937 4.495846 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 -2.362152 0.717612 -0.610701 2 6 0 -1.320513 1.389291 0.263514 3 6 0 -1.191763 -1.325364 0.375458 4 6 0 -2.366210 -0.835475 -0.448839 5 1 0 -3.333439 1.096060 -0.309371 6 1 0 -2.226220 1.011211 -1.643166 7 1 0 -3.267729 -1.120062 0.083035 8 1 0 -2.393825 -1.335229 -1.408386 9 6 0 -0.861109 0.799888 1.409558 10 1 0 -0.359425 1.393606 2.148234 11 6 0 -0.782501 -0.595759 1.468937 12 1 0 -0.197919 -1.058961 2.239090 13 1 0 -0.971827 -2.373109 0.338038 14 1 0 -1.224752 2.452895 0.143558 15 6 0 1.421800 -1.169090 -0.226480 16 6 0 0.314209 -0.670738 -1.074743 17 6 0 0.364979 0.698770 -1.086528 18 6 0 1.486345 1.124728 -0.220634 19 8 0 2.002912 -0.040741 0.349340 20 1 0 -0.125649 -1.302883 -1.814262 21 1 0 -0.017841 1.355627 -1.829174 22 8 0 1.797285 -2.284107 0.008324 23 8 0 1.937318 2.209556 0.011731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2315144 0.8965005 0.6729324 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 824.3534196339 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) = -605.609281575 A.U. after 14 cycles Convg = 0.4282D-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 -0.001869669 -0.000161495 -0.000874452 2 6 -0.000128466 -0.001570014 0.002491420 3 6 0.005488928 -0.000568263 -0.004300732 4 6 0.001222112 -0.001607953 -0.000439751 5 1 0.000754852 0.000094285 -0.000198363 6 1 -0.001020144 0.000292110 -0.000493231 7 1 -0.000466658 0.000831412 -0.000005032 8 1 0.000719528 -0.001166203 0.000027271 9 6 -0.001643024 0.002529783 -0.000823612 10 1 -0.000164191 0.000488745 -0.000201029 11 6 -0.003137304 -0.002090651 0.002503343 12 1 -0.000308071 -0.000072695 -0.000446396 13 1 -0.001303181 0.001529611 -0.000577120 14 1 0.000413669 0.000912554 0.000538277 15 6 -0.002750215 0.011736346 -0.000698870 16 6 -0.001263763 0.001411644 0.002804353 17 6 0.000454494 0.001476906 -0.001347995 18 6 0.008663285 -0.004675614 0.002276387 19 8 -0.000259687 -0.000091217 0.000643215 20 1 0.002167656 -0.000103460 0.000734967 21 1 -0.000880596 -0.001090932 0.000435900 22 8 0.005023580 -0.013733075 0.000990902 23 8 -0.009713134 0.005628176 -0.003039452 ------------------------------------------------------------------- Cartesian Forces: Max 0.013733075 RMS 0.003250456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014620321 RMS 0.001153241 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 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 --- -0.03457 -0.00244 0.00225 0.00500 0.00593 Eigenvalues --- 0.00695 0.00725 0.00794 0.01035 0.01107 Eigenvalues --- 0.01186 0.01412 0.01520 0.01640 0.01889 Eigenvalues --- 0.01984 0.02013 0.02315 0.02411 0.02446 Eigenvalues --- 0.02584 0.02796 0.03132 0.03223 0.03494 Eigenvalues --- 0.03599 0.03807 0.03944 0.04680 0.05996 Eigenvalues --- 0.06138 0.06615 0.06967 0.08444 0.09516 Eigenvalues --- 0.11677 0.12718 0.13889 0.14395 0.16667 Eigenvalues --- 0.18488 0.20577 0.21487 0.22506 0.24765 Eigenvalues --- 0.26189 0.26486 0.27213 0.28019 0.28504 Eigenvalues --- 0.29745 0.29903 0.29995 0.31542 0.37655 Eigenvalues --- 0.39887 0.40214 0.40483 0.40585 0.40667 Eigenvalues --- 0.42472 0.76971 0.84640 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.32279 -0.31579 -0.22563 -0.22268 -0.21767 R7 R15 R9 R22 R18 1 -0.20553 -0.19569 -0.16637 -0.13742 -0.13376 RFO step: Lambda0=1.084020736D-05 Lambda=-2.54384097D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.02724278 RMS(Int)= 0.00092724 Iteration 2 RMS(Cart)= 0.00073634 RMS(Int)= 0.00034445 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00034444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86617 0.00075 0.00000 0.01354 0.01417 2.88034 R2 2.95081 -0.00144 0.00000 -0.00442 -0.00315 2.94767 R3 2.05052 0.00006 0.00000 -0.00043 -0.00043 2.05009 R4 2.04463 -0.00020 0.00000 -0.00048 -0.00048 2.04415 R5 2.58545 0.00079 0.00000 0.01140 0.01124 2.59669 R6 2.03074 -0.00009 0.00000 -0.00017 -0.00015 2.03059 R7 5.57612 -0.00069 0.00000 -0.03489 -0.03592 5.54020 R8 4.28444 -0.00020 0.00000 -0.06036 -0.06024 4.22419 R9 4.65864 0.00012 0.00000 -0.06584 -0.06540 4.59323 R10 2.86515 0.00020 0.00000 0.00387 0.00347 2.86862 R11 2.60173 -0.00372 0.00000 -0.02578 -0.02583 2.57590 R12 2.02434 0.00129 0.00000 0.01007 0.00988 2.03422 R13 4.14000 0.00077 0.00000 0.06797 0.06809 4.20809 R14 5.56041 -0.00033 0.00000 0.03749 0.03701 5.59742 R15 4.60255 0.00036 0.00000 0.08393 0.08418 4.68673 R16 2.04982 0.00013 0.00000 0.00107 0.00107 2.05089 R17 2.04514 -0.00019 0.00000 0.00272 0.00309 2.04823 R18 5.21083 0.00074 0.00000 0.08850 0.08765 5.29848 R19 5.30684 0.00066 0.00000 0.17394 0.17386 5.48070 R20 2.02636 -0.00010 0.00000 0.00029 0.00029 2.02665 R21 2.64395 -0.00143 0.00000 -0.00935 -0.00942 2.63453 R22 5.25872 -0.00037 0.00000 -0.03925 -0.03892 5.21981 R23 2.02600 -0.00013 0.00000 -0.00019 -0.00019 2.02581 R24 4.83560 0.00113 0.00000 0.07393 0.07461 4.91021 R25 5.04147 -0.00042 0.00000 -0.05830 -0.05817 4.98329 R26 2.79951 -0.00028 0.00000 0.00045 0.00036 2.79988 R27 2.63373 -0.00119 0.00000 0.00157 0.00173 2.63547 R28 2.26719 -0.01462 0.00000 -0.03138 -0.03138 2.23581 R29 2.58987 -0.00087 0.00000 0.00003 -0.00034 2.58953 R30 2.01765 -0.00175 0.00000 -0.00924 -0.00913 2.00852 R31 2.79569 -0.00031 0.00000 0.00287 0.00282 2.79851 R32 2.00839 0.00111 0.00000 0.00776 0.00755 2.01594 R33 2.63888 -0.00114 0.00000 -0.00638 -0.00621 2.63266 R34 2.26312 -0.01159 0.00000 -0.02665 -0.02665 2.23646 A1 1.96330 -0.00056 0.00000 -0.01254 -0.01288 1.95042 A2 1.87573 -0.00007 0.00000 -0.00035 0.00016 1.87589 A3 1.92150 0.00066 0.00000 0.01004 0.00958 1.93108 A4 1.89207 0.00041 0.00000 0.01782 0.01775 1.90982 A5 1.94887 -0.00033 0.00000 -0.01476 -0.01439 1.93448 A6 1.85752 -0.00007 0.00000 0.00131 0.00129 1.85881 A7 2.12074 -0.00070 0.00000 -0.01109 -0.01142 2.10932 A8 2.02102 0.00013 0.00000 0.00854 0.00904 2.03006 A9 1.37953 0.00051 0.00000 0.00235 0.00183 1.38136 A10 1.60327 0.00051 0.00000 0.01547 0.01514 1.61840 A11 1.43798 0.00039 0.00000 0.01901 0.01895 1.45693 A12 2.08285 0.00053 0.00000 -0.00366 -0.00388 2.07896 A13 1.46371 -0.00049 0.00000 0.00976 0.01002 1.47373 A14 2.12674 -0.00002 0.00000 0.01050 0.01056 2.13730 A15 2.20308 -0.00022 0.00000 -0.00036 -0.00040 2.20268 A16 1.44211 -0.00021 0.00000 -0.00967 -0.00973 1.43239 A17 0.81308 0.00012 0.00000 0.00719 0.00720 0.82028 A18 2.08384 0.00010 0.00000 -0.01257 -0.01255 2.07129 A19 2.04437 -0.00009 0.00000 0.00241 0.00254 2.04691 A20 1.48812 0.00002 0.00000 0.01740 0.01691 1.50503 A21 1.41749 0.00019 0.00000 0.01140 0.01117 1.42866 A22 2.07719 0.00001 0.00000 0.00781 0.00771 2.08490 A23 1.73458 0.00009 0.00000 -0.01101 -0.01111 1.72347 A24 1.44325 0.00019 0.00000 -0.01804 -0.01798 1.42527 A25 2.18836 -0.00037 0.00000 -0.02202 -0.02215 2.16621 A26 2.14939 -0.00024 0.00000 0.00155 0.00176 2.15115 A27 1.45831 0.00009 0.00000 0.01740 0.01760 1.47591 A28 0.81668 -0.00051 0.00000 -0.01139 -0.01134 0.80535 A29 1.95596 0.00047 0.00000 0.00722 0.00615 1.96210 A30 1.89013 0.00015 0.00000 0.00688 0.00594 1.89607 A31 1.94706 -0.00077 0.00000 -0.01935 -0.01876 1.92830 A32 1.48522 0.00038 0.00000 -0.03537 -0.03581 1.44941 A33 1.86757 -0.00068 0.00000 -0.01386 -0.01251 1.85506 A34 1.93114 0.00046 0.00000 0.01425 0.01425 1.94539 A35 1.86752 0.00036 0.00000 0.00484 0.00509 1.87260 A36 2.77867 -0.00063 0.00000 -0.00881 -0.01104 2.76763 A37 2.08933 -0.00018 0.00000 -0.00281 -0.00270 2.08662 A38 2.07618 -0.00002 0.00000 0.00739 0.00723 2.08342 A39 2.09069 0.00022 0.00000 -0.00708 -0.00708 2.08361 A40 2.01737 -0.00008 0.00000 -0.00433 -0.00424 2.01313 A41 1.54786 -0.00004 0.00000 0.00834 0.00830 1.55617 A42 2.06942 0.00066 0.00000 0.00001 -0.00003 2.06938 A43 2.09863 -0.00044 0.00000 0.00496 0.00494 2.10357 A44 2.08529 -0.00016 0.00000 -0.00048 -0.00057 2.08472 A45 1.85038 0.00044 0.00000 0.00258 0.00229 1.85267 A46 2.28988 0.00037 0.00000 0.00382 0.00393 2.29381 A47 2.14251 -0.00081 0.00000 -0.00606 -0.00596 2.13655 A48 1.07875 -0.00029 0.00000 0.00146 0.00145 1.08019 A49 0.92759 -0.00030 0.00000 -0.00608 -0.00594 0.92165 A50 1.25018 -0.00047 0.00000 -0.01373 -0.01366 1.23652 A51 1.50638 -0.00009 0.00000 -0.00330 -0.00338 1.50300 A52 1.97073 -0.00003 0.00000 0.02264 0.02258 1.99332 A53 2.09352 -0.00013 0.00000 -0.01680 -0.01715 2.07637 A54 0.85670 0.00002 0.00000 -0.02387 -0.02355 0.83315 A55 1.60519 0.00021 0.00000 0.00440 0.00436 1.60956 A56 0.85846 0.00008 0.00000 -0.01188 -0.01171 0.84675 A57 2.18547 0.00016 0.00000 -0.00649 -0.00635 2.17911 A58 1.66861 -0.00017 0.00000 0.00011 -0.00036 1.66826 A59 1.28844 0.00020 0.00000 0.00994 0.01013 1.29858 A60 0.95640 0.00016 0.00000 -0.02280 -0.02234 0.93406 A61 2.35943 0.00044 0.00000 -0.02206 -0.02156 2.33787 A62 1.84538 -0.00037 0.00000 0.01106 0.00991 1.85529 A63 0.90250 0.00031 0.00000 0.01642 0.01731 0.91981 A64 1.40587 0.00024 0.00000 0.00102 0.00105 1.40692 A65 2.32975 -0.00003 0.00000 -0.01914 -0.01933 2.31042 A66 1.35049 0.00011 0.00000 0.02389 0.02399 1.37448 A67 1.88955 -0.00025 0.00000 -0.00335 -0.00309 1.88646 A68 2.10068 0.00028 0.00000 0.00630 0.00628 2.10696 A69 2.21548 -0.00010 0.00000 -0.00539 -0.00563 2.20985 A70 1.07053 -0.00027 0.00000 -0.00134 -0.00142 1.06910 A71 1.69843 0.00018 0.00000 0.01642 0.01657 1.71500 A72 0.85823 -0.00066 0.00000 -0.00686 -0.00698 0.85125 A73 1.47862 -0.00025 0.00000 0.00360 0.00355 1.48217 A74 1.88417 -0.00024 0.00000 -0.00802 -0.00813 1.87604 A75 2.19171 -0.00004 0.00000 0.01016 0.01022 2.20193 A76 0.79538 0.00033 0.00000 0.00902 0.00898 0.80436 A77 1.58307 -0.00036 0.00000 0.01360 0.01348 1.59655 A78 1.36792 0.00018 0.00000 0.00769 0.00775 1.37567 A79 2.03265 0.00022 0.00000 -0.00252 -0.00242 2.03023 A80 2.25363 0.00007 0.00000 0.01465 0.01421 2.26784 A81 1.56329 0.00016 0.00000 0.01563 0.01571 1.57900 A82 1.26734 -0.00003 0.00000 -0.01300 -0.01284 1.25449 A83 1.88679 -0.00027 0.00000 0.00202 0.00200 1.88879 A84 2.22719 0.00003 0.00000 -0.00715 -0.00733 2.21986 A85 2.09909 0.00020 0.00000 -0.00151 -0.00147 2.09762 A86 1.85353 0.00045 0.00000 0.00071 0.00050 1.85403 A87 2.29136 0.00065 0.00000 0.00201 0.00211 2.29347 A88 2.13830 -0.00110 0.00000 -0.00272 -0.00262 2.13568 A89 1.93138 -0.00034 0.00000 0.00124 0.00123 1.93262 D1 -0.43505 -0.00006 0.00000 0.03401 0.03429 -0.40076 D2 3.07018 -0.00007 0.00000 0.05307 0.05307 3.12325 D3 0.88679 -0.00007 0.00000 0.05152 0.05168 0.93847 D4 1.29476 -0.00021 0.00000 0.04603 0.04596 1.34072 D5 1.70930 0.00000 0.00000 0.05617 0.05624 1.76553 D6 1.64623 0.00006 0.00000 0.04834 0.04861 1.69484 D7 -1.13172 0.00006 0.00000 0.06740 0.06739 -1.06434 D8 2.96807 0.00005 0.00000 0.06585 0.06601 3.03407 D9 -2.90715 -0.00009 0.00000 0.06037 0.06028 -2.84687 D10 -2.49261 0.00012 0.00000 0.07051 0.07056 -2.42205 D11 -2.62072 0.00028 0.00000 0.05496 0.05529 -2.56543 D12 0.88451 0.00028 0.00000 0.07402 0.07407 0.95858 D13 -1.29889 0.00027 0.00000 0.07247 0.07269 -1.22619 D14 -0.89091 0.00013 0.00000 0.06698 0.06697 -0.82395 D15 -0.47637 0.00034 0.00000 0.07712 0.07724 -0.39913 D16 -0.15522 0.00044 0.00000 -0.06056 -0.06065 -0.21586 D17 1.90080 -0.00002 0.00000 -0.06900 -0.06864 1.83216 D18 -2.33162 0.00007 0.00000 -0.07003 -0.06966 -2.40128 D19 -0.95661 0.00037 0.00000 -0.03156 -0.03063 -0.98724 D20 -2.22694 0.00060 0.00000 -0.06419 -0.06451 -2.29145 D21 -0.17092 0.00014 0.00000 -0.07263 -0.07251 -0.24343 D22 1.87984 0.00023 0.00000 -0.07366 -0.07353 1.80632 D23 -3.02834 0.00053 0.00000 -0.03518 -0.03449 -3.06282 D24 2.01543 0.00063 0.00000 -0.06825 -0.06854 1.94689 D25 -2.21173 0.00016 0.00000 -0.07669 -0.07654 -2.28828 D26 -0.16097 0.00026 0.00000 -0.07773 -0.07756 -0.23853 D27 1.21404 0.00055 0.00000 -0.03925 -0.03852 1.17552 D28 -2.82877 0.00031 0.00000 0.01021 0.00972 -2.81905 D29 0.56074 0.00022 0.00000 0.02247 0.02201 0.58275 D30 -0.06333 0.00022 0.00000 -0.00713 -0.00703 -0.07036 D31 -2.95701 0.00013 0.00000 0.00513 0.00526 -2.95175 D32 2.17802 -0.00018 0.00000 -0.00251 -0.00238 2.17564 D33 -0.71566 -0.00027 0.00000 0.00975 0.00991 -0.70575 D34 1.68429 0.00031 0.00000 -0.01581 -0.01598 1.66831 D35 -1.20939 0.00022 0.00000 -0.00355 -0.00368 -1.21308 D36 -1.20106 0.00007 0.00000 -0.00463 -0.00440 -1.20545 D37 -0.53145 0.00014 0.00000 -0.01956 -0.01919 -0.55064 D38 -0.28002 0.00030 0.00000 -0.02595 -0.02547 -0.30549 D39 -1.22314 0.00017 0.00000 -0.00064 -0.00051 -1.22365 D40 -2.58657 -0.00006 0.00000 0.00322 0.00351 -2.58306 D41 0.05353 0.00027 0.00000 0.02955 0.02950 0.08304 D42 0.95958 -0.00065 0.00000 -0.01988 -0.01981 0.93977 D43 1.62918 -0.00058 0.00000 -0.03480 -0.03461 1.59458 D44 1.88062 -0.00042 0.00000 -0.04119 -0.04089 1.83973 D45 0.93749 -0.00055 0.00000 -0.01588 -0.01593 0.92157 D46 -0.42593 -0.00078 0.00000 -0.01202 -0.01191 -0.43784 D47 2.21417 -0.00045 0.00000 0.01431 0.01409 2.22826 D48 3.09149 -0.00043 0.00000 -0.01691 -0.01691 3.07458 D49 -2.52209 -0.00036 0.00000 -0.03184 -0.03171 -2.55380 D50 -2.27065 -0.00020 0.00000 -0.03823 -0.03799 -2.30865 D51 3.06940 -0.00033 0.00000 -0.01291 -0.01303 3.05638 D52 1.70598 -0.00056 0.00000 -0.00906 -0.00901 1.69697 D53 -1.93710 -0.00023 0.00000 0.01728 0.01698 -1.92012 D54 -2.76937 0.00003 0.00000 -0.02745 -0.02751 -2.79687 D55 -2.09976 0.00010 0.00000 -0.04237 -0.04230 -2.14206 D56 -1.84832 0.00026 0.00000 -0.04877 -0.04858 -1.89691 D57 -2.79145 0.00013 0.00000 -0.02345 -0.02362 -2.81507 D58 2.12831 -0.00010 0.00000 -0.01959 -0.01960 2.10871 D59 -1.51477 0.00023 0.00000 0.00674 0.00639 -1.50838 D60 -1.14024 -0.00013 0.00000 -0.00038 -0.00018 -1.14042 D61 -2.99907 0.00023 0.00000 0.01746 0.01786 -2.98120 D62 0.67584 0.00000 0.00000 0.05451 0.05459 0.73043 D63 -1.39357 -0.00003 0.00000 0.05072 0.05176 -1.34182 D64 2.86103 -0.00031 0.00000 0.04537 0.04544 2.90648 D65 -2.88288 0.00006 0.00000 0.05051 0.05074 -2.83214 D66 1.33089 0.00004 0.00000 0.04672 0.04791 1.37880 D67 -0.69769 -0.00024 0.00000 0.04136 0.04159 -0.65609 D68 -0.70056 -0.00022 0.00000 0.06279 0.06325 -0.63731 D69 -2.76997 -0.00024 0.00000 0.05900 0.06041 -2.70956 D70 1.48463 -0.00052 0.00000 0.05364 0.05410 1.53873 D71 -1.52040 0.00029 0.00000 0.07630 0.07656 -1.44384 D72 2.69337 0.00027 0.00000 0.07251 0.07373 2.76710 D73 0.66480 -0.00001 0.00000 0.06716 0.06741 0.73221 D74 -0.61805 0.00001 0.00000 -0.00023 0.00003 -0.61802 D75 2.78488 -0.00021 0.00000 -0.01941 -0.01927 2.76561 D76 2.94851 -0.00003 0.00000 0.00526 0.00533 2.95385 D77 0.06825 -0.00026 0.00000 -0.01392 -0.01396 0.05429 D78 1.13533 0.00008 0.00000 0.00493 0.00477 1.14010 D79 -1.74493 -0.00014 0.00000 -0.01425 -0.01452 -1.75945 D80 0.78415 0.00013 0.00000 0.01226 0.01212 0.79627 D81 -2.09611 -0.00009 0.00000 -0.00693 -0.00717 -2.10328 D82 1.13897 0.00011 0.00000 -0.01008 -0.00979 1.12918 D83 -1.74129 -0.00011 0.00000 -0.02926 -0.02908 -1.77037 D84 -0.97433 -0.00026 0.00000 -0.00259 -0.00248 -0.97680 D85 -2.53650 0.00018 0.00000 0.00562 0.00609 -2.53042 D86 1.03387 -0.00035 0.00000 0.02070 0.02077 1.05464 D87 1.10833 -0.00017 0.00000 -0.03068 -0.03082 1.07751 D88 1.67793 0.00013 0.00000 -0.02321 -0.02334 1.65459 D89 1.12156 -0.00003 0.00000 -0.02570 -0.02567 1.09589 D90 2.65446 0.00008 0.00000 -0.00716 -0.00715 2.64732 D91 0.00090 0.00020 0.00000 -0.00716 -0.00709 -0.00619 D92 -0.99437 -0.00024 0.00000 -0.01748 -0.01754 -1.01191 D93 -0.42477 0.00006 0.00000 -0.01002 -0.01007 -0.43484 D94 -0.98114 -0.00010 0.00000 -0.01250 -0.01239 -0.99353 D95 0.55176 0.00001 0.00000 0.00603 0.00613 0.55789 D96 -2.10180 0.00013 0.00000 0.00603 0.00618 -2.09561 D97 -3.08912 -0.00033 0.00000 -0.01506 -0.01514 -3.10426 D98 -2.51952 -0.00003 0.00000 -0.00759 -0.00766 -2.52718 D99 -3.07589 -0.00019 0.00000 -0.01008 -0.00999 -3.08588 D100 -1.54299 -0.00007 0.00000 0.00845 0.00853 -1.53445 D101 2.08663 0.00004 0.00000 0.00845 0.00859 2.09522 D102 2.54635 0.00005 0.00000 -0.03180 -0.03204 2.51431 D103 3.11595 0.00035 0.00000 -0.02433 -0.02456 3.09138 D104 2.55957 0.00019 0.00000 -0.02682 -0.02689 2.53269 D105 -2.19071 0.00031 0.00000 -0.00829 -0.00837 -2.19907 D106 1.43892 0.00042 0.00000 -0.00828 -0.00831 1.43060 D107 0.50642 0.00032 0.00000 0.02384 0.02396 0.53038 D108 2.64884 0.00048 0.00000 0.04375 0.04371 2.69255 D109 2.14378 -0.00003 0.00000 0.05639 0.05637 2.20015 D110 0.10094 0.00037 0.00000 0.06374 0.06366 0.16460 D111 -2.11368 0.00044 0.00000 0.07035 0.07034 -2.04334 D112 -1.78737 -0.00011 0.00000 0.14024 0.13994 -1.64743 D113 0.35506 0.00005 0.00000 0.16014 0.15969 0.51474 D114 -0.15001 -0.00046 0.00000 0.17278 0.17235 0.02234 D115 -2.19285 -0.00006 0.00000 0.18013 0.17964 -2.01321 D116 1.87572 0.00001 0.00000 0.18675 0.18632 2.06204 D117 -0.01761 -0.00009 0.00000 -0.03626 -0.03640 -0.05402 D118 2.86469 0.00009 0.00000 -0.01639 -0.01648 2.84820 D119 -2.91110 -0.00012 0.00000 -0.02461 -0.02476 -2.93586 D120 -0.02880 0.00005 0.00000 -0.00474 -0.00484 -0.03364 D121 -0.83436 -0.00018 0.00000 -0.02646 -0.02656 -0.86092 D122 2.04794 -0.00001 0.00000 -0.00660 -0.00664 2.04130 D123 2.55527 -0.00023 0.00000 0.00114 0.00103 2.55630 D124 -1.41402 -0.00014 0.00000 0.00604 0.00609 -1.40793 D125 2.23987 -0.00043 0.00000 0.01596 0.01619 2.25606 D126 0.34887 -0.00022 0.00000 0.01722 0.01729 0.36615 D127 -1.71400 -0.00054 0.00000 0.01549 0.01549 -1.69851 D128 0.41407 -0.00044 0.00000 0.00583 0.00573 0.41980 D129 2.72797 -0.00034 0.00000 0.01073 0.01078 2.73875 D130 0.09868 -0.00063 0.00000 0.02065 0.02088 0.11956 D131 -1.79233 -0.00042 0.00000 0.02190 0.02198 -1.77035 D132 2.42800 -0.00074 0.00000 0.02018 0.02018 2.44818 D133 -0.78055 -0.00004 0.00000 0.00743 0.00737 -0.77318 D134 -1.82929 0.00018 0.00000 0.00836 0.00838 -1.82091 D135 -1.82932 0.00033 0.00000 0.00249 0.00269 -1.82663 D136 -2.29132 0.00052 0.00000 0.01329 0.01364 -2.27769 D137 -2.20967 -0.00005 0.00000 0.01580 0.01589 -2.19378 D138 0.10849 -0.00003 0.00000 -0.00437 -0.00443 0.10406 D139 2.86482 -0.00024 0.00000 -0.01168 -0.01177 2.85305 D140 2.32989 0.00009 0.00000 0.01974 0.01965 2.34954 D141 1.28115 0.00030 0.00000 0.02068 0.02066 1.30181 D142 1.28112 0.00046 0.00000 0.01480 0.01497 1.29609 D143 0.81912 0.00064 0.00000 0.02560 0.02592 0.84503 D144 0.90077 0.00008 0.00000 0.02811 0.02817 0.92894 D145 -3.06425 0.00010 0.00000 0.00794 0.00785 -3.05640 D146 -0.30793 -0.00011 0.00000 0.00063 0.00051 -0.30742 D147 -0.15626 0.00016 0.00000 0.01693 0.01705 -0.13920 D148 3.01321 0.00002 0.00000 0.00571 0.00594 3.01915 D149 0.88409 -0.00016 0.00000 -0.03043 -0.03039 0.85370 D150 0.41595 -0.00009 0.00000 -0.04984 -0.05018 0.36577 D151 2.24537 -0.00008 0.00000 -0.01793 -0.01786 2.22750 D152 -1.29565 -0.00014 0.00000 -0.03589 -0.03572 -1.33137 D153 1.23953 -0.00018 0.00000 -0.04719 -0.04729 1.19224 D154 0.77139 -0.00011 0.00000 -0.06660 -0.06707 0.70432 D155 2.60081 -0.00010 0.00000 -0.03469 -0.03475 2.56605 D156 -0.94021 -0.00016 0.00000 -0.05265 -0.05261 -0.99282 D157 0.26101 -0.00008 0.00000 -0.03130 -0.03091 0.23010 D158 -0.20713 0.00000 0.00000 -0.05071 -0.05070 -0.25783 D159 1.62228 0.00001 0.00000 -0.01880 -0.01838 1.60390 D160 -1.91873 -0.00005 0.00000 -0.03676 -0.03624 -1.95497 D161 -1.38457 -0.00016 0.00000 -0.02180 -0.02182 -1.40639 D162 -1.85270 -0.00009 0.00000 -0.04122 -0.04161 -1.89431 D163 -0.02329 -0.00007 0.00000 -0.00931 -0.00929 -0.03258 D164 2.71888 -0.00013 0.00000 -0.02727 -0.02715 2.69173 D165 2.17477 -0.00003 0.00000 -0.01724 -0.01735 2.15741 D166 1.70663 0.00004 0.00000 -0.03665 -0.03714 1.66949 D167 -2.74714 0.00005 0.00000 -0.00475 -0.00482 -2.75197 D168 -0.00497 -0.00001 0.00000 -0.02270 -0.02268 -0.02765 D169 1.83708 0.00021 0.00000 0.03717 0.03700 1.87408 D170 -1.30544 0.00014 0.00000 0.04246 0.04228 -1.26316 D171 0.75191 0.00043 0.00000 0.03347 0.03359 0.78551 D172 -2.39061 0.00036 0.00000 0.03876 0.03888 -2.35173 D173 1.44653 -0.00010 0.00000 0.03625 0.03620 1.48272 D174 -1.69599 -0.00017 0.00000 0.04154 0.04148 -1.65451 D175 2.22335 0.00023 0.00000 0.04268 0.04261 2.26596 D176 -0.91917 0.00016 0.00000 0.04797 0.04789 -0.87128 D177 -0.07017 0.00016 0.00000 0.01947 0.01953 -0.05064 D178 3.07050 0.00010 0.00000 0.02475 0.02481 3.09531 D179 -2.84702 0.00026 0.00000 0.03748 0.03758 -2.80945 D180 0.29364 0.00019 0.00000 0.04276 0.04286 0.33650 D181 0.14281 -0.00021 0.00000 -0.02277 -0.02284 0.11997 D182 -2.99796 -0.00015 0.00000 -0.02749 -0.02753 -3.02549 Item Value Threshold Converged? Maximum Force 0.014620 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.186666 0.001800 NO RMS Displacement 0.027260 0.001200 NO Predicted change in Energy=-1.513829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846792 -0.252651 -0.326365 2 6 0 -0.376444 0.099257 -0.132850 3 6 0 -1.948487 2.301869 -0.414268 4 6 0 -2.704220 1.007847 -0.656608 5 1 0 -1.907811 -0.956354 -1.149773 6 1 0 -2.234268 -0.764257 0.544403 7 1 0 -2.950550 0.992578 -1.713457 8 1 0 -3.638538 0.985478 -0.107669 9 6 0 0.153671 1.240401 -0.685062 10 1 0 1.216363 1.328271 -0.799643 11 6 0 -0.643019 2.378796 -0.798851 12 1 0 -0.180499 3.330940 -0.968299 13 1 0 -2.529487 3.204124 -0.329747 14 1 0 0.279470 -0.714800 0.115606 15 6 0 -0.921398 3.230190 1.929446 16 6 0 -1.639961 1.945323 1.762067 17 6 0 -0.733750 0.928435 1.912038 18 6 0 0.601989 1.527733 2.135052 19 8 0 0.430819 2.906996 2.039190 20 1 0 -2.690020 1.886458 1.915649 21 1 0 -0.932544 -0.071172 2.227169 22 8 0 -1.310863 4.347032 1.957620 23 8 0 1.655341 1.033599 2.351653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524208 0.000000 3 C 2.558054 2.720665 0.000000 4 C 1.559839 2.553116 1.518010 0.000000 5 H 1.084861 2.119796 3.340455 2.176135 0.000000 6 H 1.081719 2.157739 3.225190 2.191720 1.736004 7 H 2.166311 3.149978 2.099110 1.085284 2.281092 8 H 2.188869 3.380427 2.164062 1.083875 2.802162 9 C 2.521848 1.374107 2.370466 2.867478 3.048180 10 H 3.479400 2.119463 3.333569 3.936255 3.886203 11 C 2.932034 2.389753 1.363109 2.479573 3.584142 12 H 4.003840 3.343672 2.119367 3.444282 4.625736 13 H 3.523546 3.783459 1.076461 2.227331 4.285849 14 H 2.220340 1.074542 3.787459 3.530755 2.538451 15 C 4.251495 3.788507 2.722074 3.847718 5.289778 16 C 3.038983 2.931748 2.226824 2.803836 4.119501 17 C 2.764828 2.235347 2.962028 3.238364 3.782267 18 C 3.901906 2.853289 3.688258 4.358287 4.822848 19 O 4.557053 3.640444 3.470840 4.550007 5.528486 20 H 3.211456 3.569744 2.480111 2.718210 4.253263 21 H 2.718331 2.430635 3.693325 3.552364 3.624698 22 O 5.163418 4.825640 3.196108 4.463831 6.175609 23 O 4.592511 3.342739 4.716610 5.296798 5.377356 6 7 8 9 10 6 H 0.000000 7 H 2.949146 0.000000 8 H 2.336396 1.746979 0.000000 9 C 3.351491 3.279512 3.844375 0.000000 10 H 4.253468 4.279125 4.915934 1.072457 0.000000 11 C 3.770303 2.843027 3.375234 1.394133 2.135628 12 H 4.824611 3.700861 4.266135 2.135941 2.447519 13 H 4.074229 2.642514 2.490322 3.343918 4.215568 14 H 2.550528 4.085785 4.276866 2.116531 2.426847 15 C 4.426915 4.732346 4.070801 3.456976 3.954142 16 C 3.029477 3.834662 2.900263 3.114879 3.886090 17 C 2.643329 4.250004 3.538399 2.762204 3.363930 18 C 3.978409 5.264783 4.827619 2.869947 3.004942 19 O 4.776523 5.401945 4.986071 3.205605 3.341919 20 H 3.018993 3.746640 2.409413 3.907386 4.790012 21 H 2.237533 4.553290 3.726981 3.373600 3.967094 22 O 5.382856 5.236195 4.580779 4.333565 4.806484 23 O 4.650538 6.143374 5.837443 3.394028 3.195341 11 12 13 14 15 11 C 0.000000 12 H 1.072015 0.000000 13 H 2.111867 2.437534 0.000000 14 H 3.355228 4.213601 4.842163 0.000000 15 C 2.871579 2.992659 2.773189 4.505002 0.000000 16 C 2.782102 3.391882 2.598369 3.670328 1.481631 17 C 3.075825 3.791367 3.664565 2.637045 2.309457 18 C 3.298809 3.673504 4.323385 3.034985 2.293761 19 O 3.080032 3.098133 3.803098 4.103716 1.394628 20 H 3.435276 4.086732 2.608413 4.338729 2.221222 21 H 3.904224 4.727679 4.451473 2.518320 3.314778 22 O 3.452260 3.297145 2.832548 5.616433 1.183137 23 O 4.125251 4.435107 5.423456 3.154335 3.412163 16 17 18 19 20 16 C 0.000000 17 C 1.370318 0.000000 18 C 2.310809 1.480909 0.000000 19 O 2.299944 2.299368 1.393146 0.000000 20 H 1.062862 2.178259 3.318756 3.285787 0.000000 21 H 2.187010 1.066789 2.218056 3.280789 2.649166 22 O 2.432026 3.467268 3.411588 2.261374 2.821039 23 O 3.469564 2.431476 1.183485 2.259802 4.449678 21 22 23 21 H 0.000000 22 O 4.442556 0.000000 23 O 2.816587 4.464580 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 -2.362266 0.685788 -0.657431 2 6 0 -1.322272 1.386567 0.208902 3 6 0 -1.198921 -1.323349 0.416642 4 6 0 -2.391209 -0.851711 -0.395983 5 1 0 -3.329855 1.111500 -0.413579 6 1 0 -2.189702 0.894847 -1.704633 7 1 0 -3.272549 -1.086993 0.192000 8 1 0 -2.473433 -1.393940 -1.330870 9 6 0 -0.883197 0.819047 1.380782 10 1 0 -0.395753 1.430647 2.114615 11 6 0 -0.789109 -0.568696 1.475235 12 1 0 -0.205494 -1.005041 2.261500 13 1 0 -0.975120 -2.376139 0.398883 14 1 0 -1.228068 2.448542 0.074828 15 6 0 1.439987 -1.168345 -0.232840 16 6 0 0.323976 -0.673390 -1.072346 17 6 0 0.370449 0.696131 -1.077477 18 6 0 1.488509 1.124747 -0.206087 19 8 0 2.024750 -0.039286 0.340106 20 1 0 -0.114983 -1.295569 -1.813887 21 1 0 -0.002909 1.351162 -1.832180 22 8 0 1.825531 -2.264488 -0.010042 23 8 0 1.916243 2.198805 0.047054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2421372 0.8896715 0.6707979 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 824.6540022754 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) = -605.609088408 A.U. after 13 cycles Convg = 0.6735D-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 0.002176074 0.001927252 0.000744961 2 6 -0.001305929 0.001777030 -0.000952825 3 6 -0.008488877 0.001398376 0.000883118 4 6 -0.000994503 -0.002666528 0.000705953 5 1 -0.000279261 0.001295437 -0.000902025 6 1 0.000490782 -0.000620172 -0.000003135 7 1 -0.000897827 -0.000083154 0.000401760 8 1 0.001568427 0.001062226 -0.000727453 9 6 0.002272112 -0.003840832 0.001143943 10 1 0.000059992 -0.000182828 0.000153257 11 6 0.005125420 0.001695762 -0.001373292 12 1 0.000087472 0.000069461 -0.000060613 13 1 0.000685477 -0.001961224 -0.000643211 14 1 -0.000076952 0.000523077 0.000325321 15 6 0.005247575 -0.014731276 -0.001111823 16 6 0.003371304 0.000026897 0.002325835 17 6 -0.002427845 -0.002777258 -0.001050669 18 6 -0.011991936 0.006441148 -0.002383729 19 8 -0.000199388 -0.000027705 -0.000879244 20 1 -0.002014738 0.000387718 0.000095565 21 1 0.000027661 0.001391305 -0.000277512 22 8 -0.006183397 0.016088088 0.000744105 23 8 0.013748359 -0.007192799 0.002841711 ------------------------------------------------------------------- Cartesian Forces: Max 0.016088088 RMS 0.004145263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017239792 RMS 0.001423983 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 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 --- -0.03457 -0.00156 0.00226 0.00429 0.00593 Eigenvalues --- 0.00706 0.00727 0.00801 0.01041 0.01107 Eigenvalues --- 0.01185 0.01413 0.01521 0.01622 0.01895 Eigenvalues --- 0.01994 0.02018 0.02316 0.02411 0.02458 Eigenvalues --- 0.02581 0.02804 0.03148 0.03233 0.03500 Eigenvalues --- 0.03610 0.03741 0.03928 0.04395 0.05839 Eigenvalues --- 0.06136 0.06622 0.06992 0.08428 0.09508 Eigenvalues --- 0.11682 0.12811 0.13903 0.14412 0.16627 Eigenvalues --- 0.18442 0.20554 0.21537 0.22404 0.24837 Eigenvalues --- 0.26213 0.26521 0.27298 0.28074 0.28519 Eigenvalues --- 0.29729 0.29892 0.29961 0.31660 0.37683 Eigenvalues --- 0.39887 0.40214 0.40483 0.40586 0.40667 Eigenvalues --- 0.42592 0.77730 0.84856 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.32482 -0.31357 -0.22408 -0.22183 -0.21936 R7 R15 R9 R22 R18 1 -0.20718 -0.19512 -0.16742 -0.13793 -0.13345 RFO step: Lambda0=2.463759084D-07 Lambda=-1.94253852D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.01933288 RMS(Int)= 0.00046794 Iteration 2 RMS(Cart)= 0.00037440 RMS(Int)= 0.00028993 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00028993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88034 -0.00118 0.00000 -0.01537 -0.01509 2.86524 R2 2.94767 -0.00038 0.00000 -0.00261 -0.00193 2.94574 R3 2.05009 -0.00014 0.00000 -0.00045 -0.00045 2.04964 R4 2.04415 0.00011 0.00000 0.00071 0.00071 2.04486 R5 2.59669 -0.00131 0.00000 -0.00342 -0.00336 2.59333 R6 2.03059 -0.00021 0.00000 -0.00006 -0.00012 2.03047 R7 5.54020 0.00014 0.00000 -0.04693 -0.04727 5.49293 R8 4.22419 -0.00019 0.00000 -0.07861 -0.07852 4.14567 R9 4.59323 -0.00041 0.00000 -0.04376 -0.04358 4.54966 R10 2.86862 -0.00019 0.00000 -0.00190 -0.00253 2.86609 R11 2.57590 0.00488 0.00000 0.02382 0.02381 2.59971 R12 2.03422 -0.00163 0.00000 -0.00692 -0.00710 2.02712 R13 4.20809 0.00037 0.00000 0.08656 0.08673 4.29481 R14 5.59742 0.00049 0.00000 0.04676 0.04666 5.64408 R15 4.68673 0.00039 0.00000 0.08276 0.08301 4.76974 R16 2.05089 -0.00019 0.00000 -0.00036 -0.00036 2.05053 R17 2.04823 -0.00134 0.00000 -0.00616 -0.00612 2.04211 R18 5.29848 0.00008 0.00000 0.07406 0.07354 5.37202 R19 5.48070 -0.00047 0.00000 0.12927 0.12947 5.61018 R20 2.02665 0.00003 0.00000 -0.00039 -0.00039 2.02626 R21 2.63453 0.00125 0.00000 0.00639 0.00649 2.64102 R22 5.21981 0.00021 0.00000 -0.04033 -0.04028 5.17952 R23 2.02581 0.00011 0.00000 0.00004 0.00004 2.02585 R24 4.91021 -0.00002 0.00000 0.10155 0.10158 5.01178 R25 4.98329 -0.00034 0.00000 -0.09171 -0.09162 4.89167 R26 2.79988 0.00032 0.00000 -0.01275 -0.01272 2.78716 R27 2.63547 0.00072 0.00000 0.00322 0.00327 2.63873 R28 2.23581 0.01724 0.00000 0.02838 0.02838 2.26418 R29 2.58953 -0.00004 0.00000 -0.00298 -0.00294 2.58659 R30 2.00852 0.00166 0.00000 0.00645 0.00612 2.01464 R31 2.79851 0.00083 0.00000 0.00828 0.00823 2.80674 R32 2.01594 -0.00125 0.00000 -0.00528 -0.00544 2.01050 R33 2.63266 0.00079 0.00000 -0.00256 -0.00254 2.63012 R34 2.23646 0.01576 0.00000 0.02476 0.02476 2.26123 A1 1.95042 0.00114 0.00000 0.00751 0.00743 1.95785 A2 1.87589 -0.00013 0.00000 0.00417 0.00448 1.88037 A3 1.93108 -0.00060 0.00000 -0.00588 -0.00619 1.92489 A4 1.90982 -0.00085 0.00000 -0.01891 -0.01915 1.89067 A5 1.93448 -0.00003 0.00000 0.00925 0.00958 1.94406 A6 1.85881 0.00041 0.00000 0.00314 0.00317 1.86198 A7 2.10932 0.00064 0.00000 0.00723 0.00687 2.11620 A8 2.03006 0.00024 0.00000 -0.00309 -0.00281 2.02725 A9 1.38136 -0.00044 0.00000 0.00305 0.00279 1.38414 A10 1.61840 -0.00045 0.00000 0.00947 0.00926 1.62766 A11 1.45693 -0.00030 0.00000 0.01482 0.01475 1.47168 A12 2.07896 -0.00089 0.00000 -0.00879 -0.00878 2.07018 A13 1.47373 0.00083 0.00000 0.02163 0.02173 1.49546 A14 2.13730 0.00024 0.00000 0.01524 0.01495 2.15225 A15 2.20268 -0.00007 0.00000 -0.01043 -0.01051 2.19217 A16 1.43239 0.00017 0.00000 -0.02026 -0.02023 1.41216 A17 0.82028 -0.00028 0.00000 0.00601 0.00596 0.82624 A18 2.07129 -0.00030 0.00000 -0.00226 -0.00234 2.06895 A19 2.04691 0.00032 0.00000 0.00407 0.00406 2.05096 A20 1.50503 -0.00023 0.00000 0.00158 0.00133 1.50637 A21 1.42866 -0.00006 0.00000 0.00387 0.00365 1.43231 A22 2.08490 0.00005 0.00000 0.00091 0.00098 2.08589 A23 1.72347 -0.00042 0.00000 -0.02225 -0.02206 1.70142 A24 1.42527 -0.00032 0.00000 -0.02167 -0.02143 1.40385 A25 2.16621 -0.00006 0.00000 -0.02919 -0.02898 2.13723 A26 2.15115 0.00023 0.00000 0.01255 0.01244 2.16359 A27 1.47591 0.00006 0.00000 0.02078 0.02069 1.49660 A28 0.80535 0.00024 0.00000 -0.00824 -0.00826 0.79709 A29 1.96210 -0.00047 0.00000 -0.00882 -0.00891 1.95320 A30 1.89607 0.00006 0.00000 -0.01454 -0.01469 1.88138 A31 1.92830 0.00084 0.00000 0.02419 0.02469 1.95299 A32 1.44941 -0.00051 0.00000 -0.03708 -0.03711 1.41230 A33 1.85506 0.00038 0.00000 -0.00212 -0.00151 1.85355 A34 1.94539 -0.00054 0.00000 -0.00597 -0.00652 1.93887 A35 1.87260 -0.00027 0.00000 0.00642 0.00592 1.87852 A36 2.76763 0.00048 0.00000 0.00570 0.00215 2.76977 A37 2.08662 0.00038 0.00000 0.00150 0.00141 2.08803 A38 2.08342 -0.00002 0.00000 -0.00866 -0.00860 2.07481 A39 2.08361 -0.00035 0.00000 0.00591 0.00591 2.08952 A40 2.01313 0.00015 0.00000 -0.00644 -0.00637 2.00677 A41 1.55617 0.00017 0.00000 0.01234 0.01226 1.56843 A42 2.06938 -0.00086 0.00000 -0.00093 -0.00090 2.06848 A43 2.10357 0.00046 0.00000 -0.00111 -0.00114 2.10243 A44 2.08472 0.00037 0.00000 0.00400 0.00397 2.08869 A45 1.85267 -0.00036 0.00000 -0.00313 -0.00311 1.84956 A46 2.29381 -0.00037 0.00000 0.00222 0.00219 2.29601 A47 2.13655 0.00074 0.00000 0.00106 0.00104 2.13759 A48 1.08019 0.00018 0.00000 0.00029 0.00014 1.08033 A49 0.92165 0.00010 0.00000 -0.00201 -0.00205 0.91960 A50 1.23652 -0.00001 0.00000 -0.00364 -0.00395 1.23257 A51 1.50300 -0.00020 0.00000 -0.01148 -0.01145 1.49155 A52 1.99332 0.00001 0.00000 -0.00072 -0.00077 1.99255 A53 2.07637 0.00015 0.00000 -0.00559 -0.00563 2.07074 A54 0.83315 -0.00040 0.00000 -0.02616 -0.02592 0.80723 A55 1.60956 0.00004 0.00000 -0.01411 -0.01409 1.59547 A56 0.84675 -0.00024 0.00000 -0.01555 -0.01538 0.83137 A57 2.17911 -0.00001 0.00000 -0.02355 -0.02344 2.15567 A58 1.66826 -0.00013 0.00000 -0.00939 -0.00962 1.65864 A59 1.29858 -0.00009 0.00000 0.00443 0.00446 1.30304 A60 0.93406 -0.00039 0.00000 -0.02970 -0.02925 0.90481 A61 2.33787 -0.00027 0.00000 -0.04042 -0.04001 2.29785 A62 1.85529 -0.00014 0.00000 0.00462 0.00350 1.85880 A63 0.91981 0.00013 0.00000 0.01157 0.01216 0.93196 A64 1.40692 0.00013 0.00000 -0.01080 -0.01085 1.39606 A65 2.31042 -0.00026 0.00000 -0.02770 -0.02756 2.28286 A66 1.37448 -0.00020 0.00000 0.00956 0.00950 1.38398 A67 1.88646 0.00030 0.00000 0.00883 0.00871 1.89517 A68 2.10696 -0.00028 0.00000 0.00053 0.00049 2.10745 A69 2.20985 0.00007 0.00000 0.00224 0.00199 2.21183 A70 1.06910 0.00016 0.00000 -0.00333 -0.00351 1.06559 A71 1.71500 -0.00032 0.00000 -0.00579 -0.00583 1.70917 A72 0.85125 0.00078 0.00000 0.00325 0.00314 0.85439 A73 1.48217 0.00015 0.00000 0.00568 0.00563 1.48780 A74 1.87604 0.00037 0.00000 -0.01525 -0.01532 1.86072 A75 2.20193 -0.00019 0.00000 0.01997 0.02002 2.22195 A76 0.80436 -0.00050 0.00000 0.00764 0.00767 0.81203 A77 1.59655 0.00066 0.00000 0.02041 0.02037 1.61692 A78 1.37567 -0.00028 0.00000 -0.01775 -0.01771 1.35796 A79 2.03023 -0.00027 0.00000 0.01521 0.01508 2.04531 A80 2.26784 0.00017 0.00000 0.02177 0.02169 2.28953 A81 1.57900 -0.00037 0.00000 -0.00073 -0.00063 1.57837 A82 1.25449 0.00017 0.00000 0.00272 0.00274 1.25723 A83 1.88879 0.00025 0.00000 -0.00615 -0.00600 1.88279 A84 2.21986 -0.00013 0.00000 -0.00158 -0.00212 2.21774 A85 2.09762 -0.00015 0.00000 -0.00270 -0.00267 2.09495 A86 1.85403 -0.00058 0.00000 -0.00207 -0.00220 1.85184 A87 2.29347 -0.00047 0.00000 -0.00443 -0.00441 2.28905 A88 2.13568 0.00104 0.00000 0.00644 0.00645 2.14212 A89 1.93262 0.00036 0.00000 0.00127 0.00128 1.93389 D1 -0.40076 -0.00028 0.00000 0.01285 0.01307 -0.38769 D2 3.12325 -0.00004 0.00000 0.02804 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-0.99353 0.00015 0.00000 -0.01274 -0.01271 -1.00624 D95 0.55789 -0.00023 0.00000 -0.01025 -0.01023 0.54766 D96 -2.09561 -0.00029 0.00000 -0.01187 -0.01182 -2.10744 D97 -3.10426 0.00040 0.00000 0.00013 0.00011 -3.10415 D98 -2.52718 0.00006 0.00000 0.00740 0.00735 -2.51983 D99 -3.08588 0.00025 0.00000 -0.00189 -0.00189 -3.08777 D100 -1.53445 -0.00013 0.00000 0.00060 0.00059 -1.53386 D101 2.09522 -0.00019 0.00000 -0.00102 -0.00100 2.09422 D102 2.51431 0.00024 0.00000 -0.00657 -0.00659 2.50771 D103 3.09138 -0.00010 0.00000 0.00071 0.00065 3.09203 D104 2.53269 0.00009 0.00000 -0.00858 -0.00859 2.52409 D105 -2.19907 -0.00029 0.00000 -0.00610 -0.00611 -2.20519 D106 1.43060 -0.00035 0.00000 -0.00771 -0.00770 1.42290 D107 0.53038 -0.00048 0.00000 0.00742 0.00752 0.53790 D108 2.69255 -0.00068 0.00000 0.01090 0.01096 2.70351 D109 2.20015 -0.00040 0.00000 0.02149 0.02145 2.22160 D110 0.16460 -0.00068 0.00000 0.02856 0.02832 0.19292 D111 -2.04334 -0.00080 0.00000 0.02403 0.02400 -2.01933 D112 -1.64743 0.00011 0.00000 0.15636 0.15673 -1.49070 D113 0.51474 -0.00009 0.00000 0.15985 0.16016 0.67491 D114 0.02234 0.00018 0.00000 0.17043 0.17065 0.19299 D115 -2.01321 -0.00009 0.00000 0.17751 0.17753 -1.83568 D116 2.06204 -0.00022 0.00000 0.17297 0.17321 2.23525 D117 -0.05402 0.00007 0.00000 -0.02149 -0.02160 -0.07562 D118 2.84820 0.00001 0.00000 -0.01260 -0.01270 2.83551 D119 -2.93586 -0.00001 0.00000 -0.01630 -0.01635 -2.95221 D120 -0.03364 -0.00007 0.00000 -0.00742 -0.00745 -0.04108 D121 -0.86092 0.00018 0.00000 -0.01436 -0.01424 -0.87516 D122 2.04130 0.00012 0.00000 -0.00547 -0.00533 2.03597 D123 2.55630 0.00038 0.00000 0.01660 0.01649 2.57279 D124 -1.40793 0.00017 0.00000 0.00797 0.00803 -1.39990 D125 2.25606 0.00025 0.00000 0.01236 0.01222 2.26828 D126 0.36615 0.00012 0.00000 0.02203 0.02202 0.38817 D127 -1.69851 0.00042 0.00000 0.03249 0.03267 -1.66584 D128 0.41980 0.00064 0.00000 0.00486 0.00481 0.42461 D129 2.73875 0.00043 0.00000 -0.00376 -0.00365 2.73511 D130 0.11956 0.00052 0.00000 0.00063 0.00054 0.12010 D131 -1.77035 0.00038 0.00000 0.01030 0.01034 -1.76001 D132 2.44818 0.00069 0.00000 0.02075 0.02099 2.46917 D133 -0.77318 0.00010 0.00000 0.01442 0.01433 -0.75885 D134 -1.82091 -0.00013 0.00000 0.02095 0.02107 -1.79984 D135 -1.82663 -0.00003 0.00000 0.02012 0.02025 -1.80638 D136 -2.27769 0.00021 0.00000 0.03596 0.03577 -2.24191 D137 -2.19378 0.00026 0.00000 0.03231 0.03224 -2.16154 D138 0.10406 0.00005 0.00000 0.00059 0.00053 0.10459 D139 2.85305 0.00030 0.00000 0.02823 0.02825 2.88130 D140 2.34954 0.00006 0.00000 0.02404 0.02397 2.37351 D141 1.30181 -0.00016 0.00000 0.03057 0.03071 1.33252 D142 1.29609 -0.00006 0.00000 0.02975 0.02988 1.32597 D143 0.84503 0.00017 0.00000 0.04558 0.04541 0.89045 D144 0.92894 0.00023 0.00000 0.04194 0.04188 0.97082 D145 -3.05640 0.00001 0.00000 0.01021 0.01017 -3.04623 D146 -0.30742 0.00027 0.00000 0.03785 0.03789 -0.26953 D147 -0.13920 -0.00019 0.00000 -0.00796 -0.00797 -0.14718 D148 3.01915 -0.00015 0.00000 -0.01652 -0.01654 3.00261 D149 0.85370 0.00021 0.00000 -0.00964 -0.00951 0.84419 D150 0.36577 0.00031 0.00000 -0.02726 -0.02747 0.33830 D151 2.22750 0.00012 0.00000 -0.02135 -0.02133 2.20617 D152 -1.33137 0.00003 0.00000 -0.04901 -0.04889 -1.38026 D153 1.19224 -0.00007 0.00000 -0.02872 -0.02874 1.16350 D154 0.70432 0.00004 0.00000 -0.04635 -0.04670 0.65761 D155 2.56605 -0.00016 0.00000 -0.04043 -0.04057 2.52548 D156 -0.99282 -0.00025 0.00000 -0.06810 -0.06813 -1.06095 D157 0.23010 0.00053 0.00000 0.00039 0.00051 0.23060 D158 -0.25783 0.00064 0.00000 -0.01723 -0.01746 -0.27528 D159 1.60390 0.00044 0.00000 -0.01131 -0.01132 1.59258 D160 -1.95497 0.00035 0.00000 -0.03898 -0.03888 -1.99385 D161 -1.40639 0.00017 0.00000 0.01807 0.01823 -1.38815 D162 -1.89431 0.00027 0.00000 0.00044 0.00027 -1.89404 D163 -0.03258 0.00008 0.00000 0.00636 0.00641 -0.02617 D164 2.69173 -0.00001 0.00000 -0.02131 -0.02115 2.67058 D165 2.15741 -0.00001 0.00000 -0.01131 -0.01132 2.14609 D166 1.66949 0.00009 0.00000 -0.02894 -0.02928 1.64020 D167 -2.75197 -0.00010 0.00000 -0.02302 -0.02315 -2.77511 D168 -0.02765 -0.00019 0.00000 -0.05068 -0.05071 -0.07836 D169 1.87408 -0.00005 0.00000 -0.00082 -0.00096 1.87312 D170 -1.26316 0.00001 0.00000 0.01486 0.01473 -1.24843 D171 0.78551 -0.00013 0.00000 0.00428 0.00429 0.78979 D172 -2.35173 -0.00007 0.00000 0.01996 0.01997 -2.33176 D173 1.48272 0.00038 0.00000 0.00588 0.00594 1.48866 D174 -1.65451 0.00044 0.00000 0.02156 0.02162 -1.63290 D175 2.26596 -0.00009 0.00000 0.01032 0.01028 2.27623 D176 -0.87128 -0.00003 0.00000 0.02600 0.02596 -0.84532 D177 -0.05064 -0.00018 0.00000 -0.01134 -0.01136 -0.06200 D178 3.09531 -0.00012 0.00000 0.00434 0.00432 3.09963 D179 -2.80945 -0.00010 0.00000 0.01363 0.01367 -2.79578 D180 0.33650 -0.00004 0.00000 0.02931 0.02935 0.36585 D181 0.11997 0.00023 0.00000 0.01180 0.01183 0.13179 D182 -3.02549 0.00018 0.00000 -0.00215 -0.00224 -3.02774 Item Value Threshold Converged? Maximum Force 0.017240 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.128388 0.001800 NO RMS Displacement 0.019354 0.001200 NO Predicted change in Energy=-1.201421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853470 -0.236149 -0.304981 2 6 0 -0.390715 0.111293 -0.108611 3 6 0 -1.961318 2.306961 -0.429724 4 6 0 -2.709408 1.011553 -0.679850 5 1 0 -1.917082 -0.950384 -1.118758 6 1 0 -2.242718 -0.731893 0.574592 7 1 0 -2.900908 0.973792 -1.747245 8 1 0 -3.665190 1.010905 -0.175609 9 6 0 0.155213 1.237647 -0.671266 10 1 0 1.219164 1.313186 -0.780916 11 6 0 -0.637071 2.382295 -0.794791 12 1 0 -0.172368 3.334025 -0.960683 13 1 0 -2.540354 3.206708 -0.353133 14 1 0 0.260428 -0.705527 0.143032 15 6 0 -0.932704 3.215888 1.941301 16 6 0 -1.636059 1.928647 1.787557 17 6 0 -0.722902 0.915811 1.905126 18 6 0 0.615121 1.529116 2.104004 19 8 0 0.426820 2.904970 2.010863 20 1 0 -2.688128 1.860087 1.945738 21 1 0 -0.907198 -0.078658 2.235229 22 8 0 -1.338774 4.341796 1.996200 23 8 0 1.688622 1.034023 2.289225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516222 0.000000 3 C 2.548451 2.718614 0.000000 4 C 1.558819 2.552081 1.516669 0.000000 5 H 1.084625 2.115975 3.329718 2.160929 0.000000 6 H 1.082093 2.146542 3.212860 2.197960 1.738163 7 H 2.154347 3.119310 2.096671 1.085094 2.250636 8 H 2.203227 3.396465 2.155809 1.080638 2.791427 9 C 2.518143 1.372330 2.383584 2.873542 3.046659 10 H 3.473907 2.118549 3.350580 3.941430 3.882515 11 C 2.928445 2.385159 1.375710 2.487313 3.584708 12 H 4.000274 3.340614 2.130052 3.450988 4.628734 13 H 3.511039 3.776551 1.072705 2.225766 4.272712 14 H 2.211243 1.074479 3.786725 3.527807 2.528560 15 C 4.220208 3.759574 2.739699 3.858264 5.262203 16 C 3.018663 2.906735 2.272718 2.842752 4.100544 17 C 2.736744 2.193794 2.986720 3.261514 3.748683 18 C 3.874702 2.813822 3.696330 4.366946 4.790216 19 O 4.519899 3.600717 3.466595 4.545425 5.491098 20 H 3.186942 3.543548 2.524038 2.759380 4.228995 21 H 2.715308 2.407576 3.728849 3.596416 3.609570 22 O 5.149556 4.819357 3.226952 4.486692 6.168028 23 O 4.570520 3.305251 4.726004 5.306466 5.343530 6 7 8 9 10 6 H 0.000000 7 H 2.955250 0.000000 8 H 2.371407 1.748011 0.000000 9 C 3.343848 3.250727 3.859088 0.000000 10 H 4.243156 4.245465 4.930991 1.072251 0.000000 11 C 3.761845 2.831255 3.381360 1.397566 2.142147 12 H 4.814053 3.692467 4.267673 2.141465 2.460176 13 H 4.057320 2.656965 2.473524 3.353281 4.231122 14 H 2.540212 4.048124 4.296294 2.109521 2.418276 15 C 4.378242 4.744069 4.099967 3.452898 3.957432 16 C 2.986267 3.873811 2.968778 3.119606 3.889490 17 C 2.606739 4.252868 3.604935 2.740886 3.338314 18 C 3.952026 5.244327 4.877114 2.828179 2.955378 19 O 4.734562 5.378345 5.011255 3.169787 3.309926 20 H 2.965938 3.803803 2.485130 3.914170 4.795901 21 H 2.228911 4.576311 3.821754 3.362899 3.944081 22 O 5.346064 5.272295 4.606929 4.356961 4.840237 23 O 4.638303 6.112324 5.894000 3.340257 3.118347 11 12 13 14 15 11 C 0.000000 12 H 1.072035 0.000000 13 H 2.120661 2.447996 0.000000 14 H 3.349576 4.209926 4.836956 0.000000 15 C 2.875495 3.002262 2.801615 4.476028 0.000000 16 C 2.805760 3.416182 2.652120 3.638680 1.474902 17 C 3.073677 3.789948 3.694736 2.588561 2.309909 18 C 3.270919 3.642821 4.336919 2.994136 2.295090 19 O 3.045775 3.061568 3.805738 4.068435 1.396358 20 H 3.462663 4.116896 2.668340 4.304196 2.218046 21 H 3.912835 4.732889 4.490039 2.476611 3.307730 22 O 3.481617 3.334556 2.872557 5.609559 1.198155 23 O 4.091190 4.394906 5.439380 3.109970 3.428256 16 17 18 19 20 16 C 0.000000 17 C 1.368764 0.000000 18 C 2.308154 1.485261 0.000000 19 O 2.293151 2.299955 1.391800 0.000000 20 H 1.066101 2.180693 3.323559 3.286171 0.000000 21 H 2.181954 1.063909 2.218020 3.275970 2.648442 22 O 2.440328 3.482092 3.426441 2.276402 2.825276 23 O 3.479299 2.444780 1.196590 2.273779 4.467247 21 22 23 21 H 0.000000 22 O 4.447899 0.000000 23 O 2.824757 4.493590 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 -2.336777 0.676103 -0.674787 2 6 0 -1.292686 1.383168 0.167153 3 6 0 -1.219588 -1.319812 0.448962 4 6 0 -2.413481 -0.848457 -0.358953 5 1 0 -3.300036 1.120213 -0.448275 6 1 0 -2.152995 0.852440 -1.726478 7 1 0 -3.285710 -1.014417 0.264829 8 1 0 -2.534595 -1.440102 -1.255093 9 6 0 -0.860680 0.854383 1.357551 10 1 0 -0.368220 1.485876 2.070588 11 6 0 -0.778154 -0.534565 1.488721 12 1 0 -0.191715 -0.959061 2.279387 13 1 0 -1.009535 -2.371732 0.455047 14 1 0 -1.192574 2.440997 0.007522 15 6 0 1.428723 -1.178828 -0.238442 16 6 0 0.329690 -0.678132 -1.085062 17 6 0 0.368769 0.690073 -1.086608 18 6 0 1.483866 1.115316 -0.202454 19 8 0 2.004984 -0.051120 0.349786 20 1 0 -0.118914 -1.303971 -1.822389 21 1 0 0.018151 1.340758 -1.851839 22 8 0 1.822038 -2.289587 -0.021431 23 8 0 1.907734 2.202394 0.062923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2349491 0.8946602 0.6724315 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 824.4262417101 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) = -605.608943376 A.U. after 13 cycles Convg = 0.7795D-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 -0.003480898 -0.000864411 -0.000130314 2 6 0.002158986 -0.001639518 -0.000097708 3 6 0.006637423 0.000220684 -0.001861032 4 6 0.003810401 -0.000254747 0.000241680 5 1 0.000607548 -0.000136590 -0.000052274 6 1 -0.000722295 -0.000388491 -0.000659083 7 1 -0.002106956 0.000924947 0.000333889 8 1 0.000195282 -0.001384415 0.000920076 9 6 -0.000968580 0.003059941 -0.000490434 10 1 -0.000088906 0.000318152 0.000193979 11 6 -0.004858172 -0.001081563 0.001309119 12 1 -0.000009065 -0.000124440 0.000058918 13 1 -0.000143381 0.000492738 0.000279661 14 1 -0.000231408 -0.000062572 0.000324903 15 6 -0.002881977 0.009953348 0.000065652 16 6 -0.004184941 0.000881582 -0.000544804 17 6 0.002524813 0.000277575 0.000725487 18 6 0.006972374 -0.003755257 0.000471499 19 8 0.001246745 0.000330589 0.000427586 20 1 0.000632854 0.000391006 -0.000218136 21 1 -0.000532815 -0.001073363 0.000154024 22 8 0.004283371 -0.010616300 -0.000590571 23 8 -0.008860405 0.004531105 -0.000862116 ------------------------------------------------------------------- Cartesian Forces: Max 0.010616300 RMS 0.002850949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011454900 RMS 0.000962771 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 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 --- -0.03456 -0.00175 0.00229 0.00435 0.00592 Eigenvalues --- 0.00707 0.00734 0.00807 0.01041 0.01108 Eigenvalues --- 0.01189 0.01412 0.01514 0.01591 0.01891 Eigenvalues --- 0.01997 0.02015 0.02306 0.02409 0.02460 Eigenvalues --- 0.02579 0.02802 0.03149 0.03219 0.03495 Eigenvalues --- 0.03515 0.03627 0.03900 0.04174 0.05740 Eigenvalues --- 0.06140 0.06637 0.07007 0.08424 0.09503 Eigenvalues --- 0.11684 0.12846 0.13882 0.14387 0.16604 Eigenvalues --- 0.18391 0.20506 0.21529 0.22371 0.24801 Eigenvalues --- 0.26264 0.26528 0.27342 0.28088 0.28519 Eigenvalues --- 0.29637 0.29844 0.30019 0.31827 0.37707 Eigenvalues --- 0.39887 0.40213 0.40484 0.40587 0.40667 Eigenvalues --- 0.42620 0.78484 0.85138 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.32255 -0.31518 -0.22739 -0.22293 -0.21609 R7 R15 R9 R18 R22 1 -0.20617 -0.19781 -0.16706 -0.13619 -0.13561 RFO step: Lambda0=3.907822807D-06 Lambda=-1.92939396D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02678456 RMS(Int)= 0.00236103 Iteration 2 RMS(Cart)= 0.00097209 RMS(Int)= 0.00046619 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00046618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86524 0.00188 0.00000 -0.00053 0.00015 2.86540 R2 2.94574 -0.00075 0.00000 -0.00164 -0.00015 2.94559 R3 2.04964 0.00009 0.00000 0.00032 0.00032 2.04997 R4 2.04486 -0.00010 0.00000 -0.00020 -0.00020 2.04466 R5 2.59333 0.00103 0.00000 -0.00272 -0.00255 2.59077 R6 2.03047 0.00010 0.00000 -0.00060 -0.00042 2.03005 R7 5.49293 0.00006 0.00000 0.04274 0.04135 5.53428 R8 4.14567 0.00011 0.00000 0.05038 0.05023 4.19590 R9 4.54966 0.00043 0.00000 0.04319 0.04358 4.59323 R10 2.86609 0.00051 0.00000 0.00076 0.00051 2.86660 R11 2.59971 -0.00417 0.00000 -0.00244 -0.00234 2.59738 R12 2.02712 0.00044 0.00000 0.00076 0.00065 2.02777 R13 4.29481 -0.00020 0.00000 -0.05169 -0.05160 4.24322 R14 5.64408 -0.00006 0.00000 -0.03226 -0.03262 5.61146 R15 4.76974 -0.00011 0.00000 -0.06174 -0.06154 4.70820 R16 2.05053 0.00001 0.00000 -0.00012 -0.00012 2.05041 R17 2.04211 0.00024 0.00000 -0.00055 0.00027 2.04238 R18 5.37202 -0.00018 0.00000 -0.05833 -0.05927 5.31275 R19 5.61018 -0.00005 0.00000 -0.15410 -0.15413 5.45604 R20 2.02626 -0.00009 0.00000 0.00007 0.00007 2.02633 R21 2.64102 -0.00060 0.00000 -0.00109 -0.00093 2.64009 R22 5.17952 -0.00032 0.00000 0.03340 0.03359 5.21312 R23 2.02585 -0.00012 0.00000 0.00011 0.00011 2.02596 R24 5.01178 -0.00020 0.00000 -0.05681 -0.05624 4.95554 R25 4.89167 0.00002 0.00000 0.04928 0.04934 4.94101 R26 2.78716 0.00069 0.00000 0.00541 0.00534 2.79250 R27 2.63873 0.00003 0.00000 -0.00329 -0.00312 2.63561 R28 2.26418 -0.01145 0.00000 -0.00253 -0.00253 2.26165 R29 2.58659 0.00041 0.00000 0.00139 0.00102 2.58761 R30 2.01464 -0.00069 0.00000 -0.00053 -0.00034 2.01430 R31 2.80674 -0.00056 0.00000 -0.00419 -0.00424 2.80250 R32 2.01050 0.00102 0.00000 0.00076 0.00061 2.01111 R33 2.63012 -0.00044 0.00000 0.00225 0.00241 2.63253 R34 2.26123 -0.00996 0.00000 -0.00205 -0.00205 2.25918 A1 1.95785 -0.00094 0.00000 0.00391 0.00322 1.96107 A2 1.88037 0.00010 0.00000 -0.00496 -0.00444 1.87593 A3 1.92489 0.00060 0.00000 0.00032 0.00021 1.92510 A4 1.89067 0.00053 0.00000 0.00442 0.00432 1.89499 A5 1.94406 0.00005 0.00000 -0.00379 -0.00324 1.94082 A6 1.86198 -0.00031 0.00000 -0.00008 -0.00022 1.86176 A7 2.11620 -0.00058 0.00000 -0.00301 -0.00329 2.11290 A8 2.02725 -0.00009 0.00000 0.00007 0.00074 2.02800 A9 1.38414 0.00028 0.00000 0.01313 0.01235 1.39649 A10 1.62766 0.00034 0.00000 -0.00198 -0.00253 1.62514 A11 1.47168 0.00024 0.00000 -0.01394 -0.01409 1.45759 A12 2.07018 0.00075 0.00000 0.00452 0.00428 2.07446 A13 1.49546 -0.00076 0.00000 -0.01766 -0.01735 1.47812 A14 2.15225 -0.00024 0.00000 -0.00446 -0.00479 2.14746 A15 2.19217 0.00003 0.00000 0.00027 0.00014 2.19231 A16 1.41216 -0.00022 0.00000 0.01567 0.01583 1.42799 A17 0.82624 0.00027 0.00000 -0.00666 -0.00658 0.81965 A18 2.06895 0.00028 0.00000 0.00861 0.00872 2.07767 A19 2.05096 -0.00020 0.00000 -0.00540 -0.00529 2.04567 A20 1.50637 -0.00005 0.00000 -0.01583 -0.01629 1.49008 A21 1.43231 -0.00009 0.00000 -0.00122 -0.00151 1.43080 A22 2.08589 -0.00008 0.00000 -0.00228 -0.00242 2.08346 A23 1.70142 0.00026 0.00000 0.01001 0.00990 1.71131 A24 1.40385 0.00020 0.00000 0.01867 0.01878 1.42263 A25 2.13723 0.00012 0.00000 0.01642 0.01616 2.15339 A26 2.16359 -0.00005 0.00000 -0.00121 -0.00118 2.16241 A27 1.49660 -0.00011 0.00000 -0.01927 -0.01902 1.47758 A28 0.79709 -0.00002 0.00000 0.00691 0.00691 0.80400 A29 1.95320 0.00072 0.00000 0.00644 0.00523 1.95843 A30 1.88138 -0.00032 0.00000 0.01088 0.00916 1.89054 A31 1.95299 -0.00102 0.00000 -0.00883 -0.00785 1.94514 A32 1.41230 0.00067 0.00000 0.04504 0.04440 1.45670 A33 1.85355 -0.00015 0.00000 0.00238 0.00433 1.85788 A34 1.93887 0.00061 0.00000 -0.00329 -0.00351 1.93535 A35 1.87852 0.00016 0.00000 -0.00701 -0.00685 1.87167 A36 2.76977 -0.00013 0.00000 0.01310 0.00859 2.77837 A37 2.08803 -0.00031 0.00000 0.00170 0.00181 2.08984 A38 2.07481 -0.00003 0.00000 0.00165 0.00146 2.07627 A39 2.08952 0.00035 0.00000 -0.00161 -0.00157 2.08796 A40 2.00677 -0.00023 0.00000 0.00515 0.00533 2.01210 A41 1.56843 -0.00008 0.00000 -0.00527 -0.00545 1.56298 A42 2.06848 0.00072 0.00000 0.00173 0.00171 2.07019 A43 2.10243 -0.00033 0.00000 -0.00228 -0.00226 2.10017 A44 2.08869 -0.00037 0.00000 -0.00129 -0.00131 2.08739 A45 1.84956 0.00038 0.00000 0.00138 0.00118 1.85073 A46 2.29601 0.00029 0.00000 -0.00256 -0.00246 2.29355 A47 2.13759 -0.00066 0.00000 0.00113 0.00123 2.13881 A48 1.08033 -0.00012 0.00000 -0.00241 -0.00229 1.07804 A49 0.91960 -0.00011 0.00000 0.00193 0.00212 0.92172 A50 1.23257 -0.00018 0.00000 0.00479 0.00462 1.23719 A51 1.49155 0.00000 0.00000 0.00306 0.00314 1.49469 A52 1.99255 -0.00028 0.00000 -0.01697 -0.01683 1.97572 A53 2.07074 -0.00002 0.00000 0.02108 0.02086 2.09160 A54 0.80723 0.00035 0.00000 0.02364 0.02390 0.83113 A55 1.59547 -0.00015 0.00000 0.01565 0.01576 1.61123 A56 0.83137 0.00015 0.00000 0.00870 0.00882 0.84019 A57 2.15567 -0.00001 0.00000 0.02312 0.02328 2.17895 A58 1.65864 -0.00001 0.00000 -0.00776 -0.00807 1.65056 A59 1.30304 0.00006 0.00000 -0.00022 -0.00011 1.30294 A60 0.90481 0.00038 0.00000 0.02389 0.02441 0.92923 A61 2.29785 0.00037 0.00000 0.04657 0.04718 2.34504 A62 1.85880 -0.00016 0.00000 -0.02324 -0.02461 1.83419 A63 0.93196 0.00003 0.00000 -0.00795 -0.00665 0.92531 A64 1.39606 -0.00004 0.00000 0.02184 0.02197 1.41804 A65 2.28286 0.00003 0.00000 0.01492 0.01463 2.29749 A66 1.38398 0.00008 0.00000 -0.02073 -0.02070 1.36328 A67 1.89517 -0.00038 0.00000 -0.00345 -0.00327 1.89190 A68 2.10745 0.00031 0.00000 -0.00259 -0.00265 2.10480 A69 2.21183 0.00008 0.00000 0.00098 0.00078 2.21261 A70 1.06559 -0.00013 0.00000 0.00274 0.00272 1.06832 A71 1.70917 0.00023 0.00000 -0.01462 -0.01442 1.69475 A72 0.85439 -0.00061 0.00000 0.00090 0.00088 0.85527 A73 1.48780 -0.00011 0.00000 -0.00208 -0.00202 1.48578 A74 1.86072 -0.00036 0.00000 0.01905 0.01906 1.87978 A75 2.22195 0.00013 0.00000 -0.02435 -0.02433 2.19762 A76 0.81203 0.00043 0.00000 -0.00635 -0.00632 0.80571 A77 1.61692 -0.00058 0.00000 -0.01578 -0.01594 1.60098 A78 1.35796 0.00014 0.00000 0.00182 0.00209 1.36004 A79 2.04531 0.00032 0.00000 -0.00073 -0.00081 2.04450 A80 2.28953 -0.00015 0.00000 -0.00508 -0.00587 2.28367 A81 1.57837 0.00030 0.00000 -0.02365 -0.02342 1.55495 A82 1.25723 -0.00007 0.00000 0.01217 0.01250 1.26973 A83 1.88279 -0.00029 0.00000 0.00211 0.00223 1.88501 A84 2.21774 0.00008 0.00000 0.00202 0.00181 2.21955 A85 2.09495 0.00024 0.00000 0.00328 0.00323 2.09819 A86 1.85184 0.00099 0.00000 0.00066 0.00049 1.85233 A87 2.28905 0.00000 0.00000 0.00153 0.00161 2.29066 A88 2.14212 -0.00098 0.00000 -0.00209 -0.00201 2.14011 A89 1.93389 -0.00066 0.00000 -0.00071 -0.00063 1.93327 D1 -0.38769 0.00025 0.00000 -0.04913 -0.04864 -0.43634 D2 -3.13172 -0.00016 0.00000 -0.05450 -0.05441 3.09706 D3 0.97747 -0.00031 0.00000 -0.06093 -0.06048 0.91699 D4 1.37773 -0.00023 0.00000 -0.05591 -0.05568 1.32205 D5 1.80832 -0.00006 0.00000 -0.06492 -0.06478 1.74354 D6 1.69163 0.00040 0.00000 -0.04455 -0.04428 1.64735 D7 -1.05240 0.00000 0.00000 -0.04992 -0.05004 -1.10244 D8 3.05679 -0.00015 0.00000 -0.05635 -0.05611 3.00068 D9 -2.82613 -0.00008 0.00000 -0.05134 -0.05131 -2.87744 D10 -2.39554 0.00010 0.00000 -0.06034 -0.06042 -2.45596 D11 -2.56562 0.00042 0.00000 -0.04730 -0.04694 -2.61256 D12 0.97354 0.00002 0.00000 -0.05267 -0.05270 0.92084 D13 -1.20046 -0.00014 0.00000 -0.05910 -0.05877 -1.25923 D14 -0.80019 -0.00006 0.00000 -0.05408 -0.05397 -0.85417 D15 -0.36960 0.00011 0.00000 -0.06308 -0.06308 -0.43268 D16 -0.24358 0.00038 0.00000 0.07134 0.07123 -0.17234 D17 1.78831 0.00040 0.00000 0.08444 0.08517 1.87348 D18 -2.43268 -0.00019 0.00000 0.07758 0.07795 -2.35472 D19 -1.00395 0.00034 0.00000 0.04268 0.04310 -0.96084 D20 -2.31684 0.00048 0.00000 0.07225 0.07197 -2.24487 D21 -0.28495 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D58 2.11449 -0.00018 0.00000 0.01078 0.01090 2.12539 D59 -1.51441 -0.00007 0.00000 0.01261 0.01233 -1.50208 D60 -1.13724 -0.00029 0.00000 -0.00064 -0.00035 -1.13759 D61 -2.96363 0.00024 0.00000 -0.03023 -0.02980 -2.99343 D62 0.74484 0.00005 0.00000 -0.05288 -0.05310 0.69175 D63 -1.30381 0.00014 0.00000 -0.07085 -0.06968 -1.37349 D64 2.94170 -0.00028 0.00000 -0.06218 -0.06220 2.87950 D65 -2.81070 0.00004 0.00000 -0.05111 -0.05117 -2.86187 D66 1.42383 0.00013 0.00000 -0.06908 -0.06776 1.35608 D67 -0.61384 -0.00029 0.00000 -0.06041 -0.06027 -0.67411 D68 -0.59937 -0.00011 0.00000 -0.06371 -0.06368 -0.66305 D69 -2.64802 -0.00002 0.00000 -0.08168 -0.08026 -2.72828 D70 1.59749 -0.00044 0.00000 -0.07300 -0.07278 1.52471 D71 -1.39753 -0.00009 0.00000 -0.07272 -0.07264 -1.47017 D72 2.83700 0.00000 0.00000 -0.09069 -0.08922 2.74777 D73 0.79932 -0.00042 0.00000 -0.08202 -0.08174 0.71758 D74 -0.60829 0.00005 0.00000 -0.00069 -0.00044 -0.60873 D75 2.76564 -0.00001 0.00000 0.00838 0.00858 2.77423 D76 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-0.02921 -0.02899 0.09111 D131 -1.76001 -0.00039 0.00000 -0.03468 -0.03461 -1.79461 D132 2.46917 -0.00073 0.00000 -0.03919 -0.03920 2.42997 D133 -0.75885 -0.00015 0.00000 -0.00610 -0.00650 -0.76534 D134 -1.79984 0.00000 0.00000 -0.01529 -0.01528 -1.81512 D135 -1.80638 0.00013 0.00000 -0.00300 -0.00279 -1.80917 D136 -2.24191 0.00019 0.00000 -0.01560 -0.01500 -2.25691 D137 -2.16154 -0.00021 0.00000 -0.02447 -0.02435 -2.18589 D138 0.10459 -0.00020 0.00000 -0.00254 -0.00255 0.10204 D139 2.88130 -0.00016 0.00000 -0.01509 -0.01509 2.86621 D140 2.37351 -0.00009 0.00000 -0.01144 -0.01189 2.36162 D141 1.33252 0.00006 0.00000 -0.02063 -0.02068 1.31184 D142 1.32597 0.00019 0.00000 -0.00834 -0.00818 1.31779 D143 0.89045 0.00025 0.00000 -0.02094 -0.02039 0.87005 D144 0.97082 -0.00015 0.00000 -0.02982 -0.02975 0.94107 D145 -3.04623 -0.00014 0.00000 -0.00789 -0.00795 -3.05419 D146 -0.26953 -0.00010 0.00000 -0.02044 -0.02049 -0.29002 D147 -0.14718 0.00029 0.00000 0.00035 0.00048 -0.14670 D148 3.00261 0.00023 0.00000 0.00512 0.00530 3.00791 D149 0.84419 -0.00003 0.00000 0.02768 0.02751 0.87170 D150 0.33830 -0.00011 0.00000 0.05997 0.05964 0.39795 D151 2.20617 -0.00005 0.00000 0.02450 0.02449 2.23066 D152 -1.38026 0.00005 0.00000 0.04301 0.04310 -1.33717 D153 1.16350 0.00012 0.00000 0.04785 0.04723 1.21073 D154 0.65761 0.00004 0.00000 0.08014 0.07937 0.73698 D155 2.52548 0.00010 0.00000 0.04467 0.04421 2.56969 D156 -1.06095 0.00020 0.00000 0.06318 0.06282 -0.99813 D157 0.23060 -0.00024 0.00000 0.03954 0.03992 0.27052 D158 -0.27528 -0.00032 0.00000 0.07183 0.07206 -0.20323 D159 1.59258 -0.00027 0.00000 0.03636 0.03690 1.62948 D160 -1.99385 -0.00016 0.00000 0.05486 0.05551 -1.93834 D161 -1.38815 0.00013 0.00000 0.00693 0.00668 -1.38148 D162 -1.89404 0.00005 0.00000 0.03922 0.03882 -1.85523 D163 -0.02617 0.00010 0.00000 0.00375 0.00366 -0.02251 D164 2.67058 0.00021 0.00000 0.02226 0.02227 2.69284 D165 2.14609 0.00004 0.00000 0.02148 0.02121 2.16730 D166 1.64020 -0.00005 0.00000 0.05377 0.05335 1.69355 D167 -2.77511 0.00001 0.00000 0.01830 0.01819 -2.75692 D168 -0.07836 0.00011 0.00000 0.03681 0.03680 -0.04156 D169 1.87312 -0.00015 0.00000 -0.01050 -0.01081 1.86231 D170 -1.24843 -0.00022 0.00000 -0.01644 -0.01675 -1.26518 D171 0.78979 -0.00008 0.00000 -0.00949 -0.00935 0.78044 D172 -2.33176 -0.00015 0.00000 -0.01543 -0.01528 -2.34705 D173 1.48866 -0.00049 0.00000 -0.02020 -0.02017 1.46848 D174 -1.63290 -0.00056 0.00000 -0.02614 -0.02611 -1.65901 D175 2.27623 -0.00009 0.00000 -0.01906 -0.01934 2.25690 D176 -0.84532 -0.00017 0.00000 -0.02500 -0.02527 -0.87059 D177 -0.06200 0.00002 0.00000 -0.00338 -0.00323 -0.06523 D178 3.09963 -0.00005 0.00000 -0.00932 -0.00917 3.09046 D179 -2.79578 -0.00004 0.00000 -0.01999 -0.01990 -2.81567 D180 0.36585 -0.00011 0.00000 -0.02593 -0.02583 0.34002 D181 0.13179 -0.00019 0.00000 0.00185 0.00168 0.13347 D182 -3.02774 -0.00011 0.00000 0.00721 0.00703 -3.02071 Item Value Threshold Converged? Maximum Force 0.011455 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.183979 0.001800 NO RMS Displacement 0.027382 0.001200 NO Predicted change in Energy=-1.182746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.830242 -0.249493 -0.334725 2 6 0 -0.373768 0.113213 -0.119539 3 6 0 -1.963849 2.298524 -0.424702 4 6 0 -2.712345 0.997627 -0.644985 5 1 0 -1.876113 -0.924749 -1.182491 6 1 0 -2.211026 -0.795709 0.518120 7 1 0 -2.981436 0.972135 -1.695808 8 1 0 -3.632482 0.981748 -0.078252 9 6 0 0.161426 1.248473 -0.671205 10 1 0 1.224921 1.339819 -0.773360 11 6 0 -0.644979 2.381724 -0.802640 12 1 0 -0.191186 3.337139 -0.977669 13 1 0 -2.548851 3.195344 -0.354572 14 1 0 0.283008 -0.696061 0.140741 15 6 0 -0.907205 3.230249 1.922464 16 6 0 -1.640842 1.956484 1.770874 17 6 0 -0.750712 0.925619 1.912201 18 6 0 0.595432 1.508880 2.129097 19 8 0 0.441719 2.888994 2.018121 20 1 0 -2.694589 1.915504 1.926201 21 1 0 -0.962119 -0.067201 2.231903 22 8 0 -1.288143 4.364407 1.953038 23 8 0 1.652383 0.993421 2.344487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516304 0.000000 3 C 2.553104 2.719754 0.000000 4 C 1.558741 2.554842 1.516939 0.000000 5 H 1.084795 2.112882 3.312315 2.164191 0.000000 6 H 1.081986 2.146687 3.244116 2.195493 1.738073 7 H 2.161057 3.165802 2.100120 1.085029 2.254640 8 H 2.197681 3.372725 2.153663 1.080783 2.817607 9 C 2.514729 1.370979 2.383309 2.884817 3.022560 10 H 3.471648 2.118455 3.347975 3.954193 3.861614 11 C 2.923541 2.384601 1.374473 2.492906 3.548624 12 H 3.995474 3.341170 2.127634 3.455464 4.587441 13 H 3.519048 3.779650 1.073048 2.222843 4.255959 14 H 2.211633 1.074256 3.786243 3.529601 2.542645 15 C 4.249177 3.764338 2.737480 3.851614 5.276697 16 C 3.055447 2.928615 2.245413 2.811388 4.132701 17 C 2.755894 2.220373 2.969459 3.223724 3.777236 18 C 3.878942 2.818439 3.700722 4.347217 4.795592 19 O 4.532968 3.597162 3.478907 4.540653 5.491894 20 H 3.247475 3.580435 2.491471 2.730167 4.289627 21 H 2.715594 2.430635 3.695628 3.531804 3.637150 22 O 5.178398 4.817085 3.221505 4.484784 6.176764 23 O 4.566366 3.309302 4.738020 5.290351 5.345020 6 7 8 9 10 6 H 0.000000 7 H 2.936031 0.000000 8 H 2.352775 1.743686 0.000000 9 C 3.349882 3.317191 3.849217 0.000000 10 H 4.246662 4.321984 4.919935 1.072288 0.000000 11 C 3.780607 2.871188 3.377846 1.397076 2.140783 12 H 4.837104 3.727527 4.266068 2.140276 2.456907 13 H 4.099296 2.632243 2.480044 3.352039 4.226076 14 H 2.524392 4.100291 4.265450 2.110747 2.422311 15 C 4.458752 4.742721 4.060265 3.434607 3.922646 16 C 3.077185 3.844999 2.887215 3.116600 3.881495 17 C 2.653102 4.242172 3.502807 2.758662 3.359602 18 C 3.972730 5.264217 4.798491 2.845675 2.974744 19 O 4.781642 5.402371 4.963011 3.162649 3.287206 20 H 3.093089 3.753821 2.401952 3.917686 4.793913 21 H 2.242219 4.537045 3.683470 3.379554 3.974224 22 O 5.434841 5.262017 4.589602 4.323996 4.785068 23 O 4.632768 6.147903 5.813742 3.373781 3.166020 11 12 13 14 15 11 C 0.000000 12 H 1.072092 0.000000 13 H 2.118365 2.442732 0.000000 14 H 3.350207 4.212173 4.838161 0.000000 15 C 2.866173 2.989127 2.807332 4.472924 0.000000 16 C 2.792050 3.400323 2.622361 3.659853 1.477728 17 C 3.082496 3.805239 3.677394 2.614669 2.309960 18 C 3.300842 3.689620 4.347332 2.985454 2.294281 19 O 3.065115 3.094537 3.829757 4.049984 1.394704 20 H 3.444536 4.089074 2.619381 4.344447 2.218853 21 H 3.912322 4.741858 4.455533 2.513715 3.312392 22 O 3.455207 3.293575 2.877700 5.600114 1.196814 23 O 4.136383 4.464132 5.457450 3.096132 3.425345 16 17 18 19 20 16 C 0.000000 17 C 1.369302 0.000000 18 C 2.308591 1.483017 0.000000 19 O 2.295161 2.299555 1.393075 0.000000 20 H 1.065922 2.181451 3.321257 3.285203 0.000000 21 H 2.183693 1.064234 2.218234 3.279566 2.650665 22 O 2.440425 3.480771 3.425330 2.274533 2.824170 23 O 3.478771 2.442608 1.195507 2.272756 4.463336 21 22 23 21 H 0.000000 22 O 4.452326 0.000000 23 O 2.823688 4.490375 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 -2.355393 0.703898 -0.631590 2 6 0 -1.296608 1.379578 0.217886 3 6 0 -1.218245 -1.332470 0.406889 4 6 0 -2.394718 -0.839054 -0.413817 5 1 0 -3.316247 1.117926 -0.345024 6 1 0 -2.211127 0.948139 -1.675730 7 1 0 -3.287726 -1.080818 0.153081 8 1 0 -2.458481 -1.369293 -1.353430 9 6 0 -0.857021 0.810571 1.385181 10 1 0 -0.354364 1.414383 2.114941 11 6 0 -0.788287 -0.581916 1.475056 12 1 0 -0.211235 -1.034219 2.257241 13 1 0 -1.013694 -2.385659 0.387319 14 1 0 -1.187199 2.439903 0.084600 15 6 0 1.438560 -1.167358 -0.231801 16 6 0 0.331772 -0.679310 -1.080629 17 6 0 0.362705 0.689631 -1.086227 18 6 0 1.477467 1.126500 -0.211133 19 8 0 2.008671 -0.033905 0.347386 20 1 0 -0.103212 -1.310794 -1.821039 21 1 0 -0.009469 1.338117 -1.843555 22 8 0 1.834742 -2.273995 -0.006510 23 8 0 1.900506 2.215637 0.041961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2348879 0.8937407 0.6715731 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 824.2218209408 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) = -605.609718934 A.U. after 13 cycles Convg = 0.4688D-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 -0.002008805 -0.000713638 0.000268428 2 6 0.001400568 -0.000868681 0.000177943 3 6 0.004713126 0.000061878 -0.001767905 4 6 0.001889797 0.000149873 -0.000191276 5 1 0.000417398 0.000027301 -0.000081204 6 1 -0.000455207 -0.000425696 -0.000551486 7 1 -0.001089390 0.000505086 0.000237485 8 1 -0.000073415 -0.000747745 0.000622255 9 6 -0.000420768 0.001849941 -0.000320622 10 1 -0.000066651 0.000206723 0.000141679 11 6 -0.003737034 -0.000594567 0.001180563 12 1 -0.000050088 -0.000072376 -0.000015616 13 1 -0.000201060 0.000378915 0.000003326 14 1 -0.000030579 0.000061003 0.000460288 15 6 -0.002225219 0.008033026 -0.000452825 16 6 -0.002319835 0.000480944 0.000484656 17 6 0.001304998 0.000027636 0.000058413 18 6 0.005614542 -0.003244213 0.000594525 19 8 0.000822733 0.000190477 0.000210014 20 1 0.000522288 0.000191245 -0.000153062 21 1 -0.000408801 -0.000552631 0.000127709 22 8 0.003175431 -0.008604635 -0.000024807 23 8 -0.006774028 0.003660132 -0.001008479 ------------------------------------------------------------------- Cartesian Forces: Max 0.008604635 RMS 0.002170950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009165517 RMS 0.000743025 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 20 51 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 --- -0.03460 0.00054 0.00224 0.00247 0.00594 Eigenvalues --- 0.00697 0.00730 0.00797 0.01036 0.01105 Eigenvalues --- 0.01195 0.01412 0.01523 0.01621 0.01895 Eigenvalues --- 0.01993 0.02015 0.02314 0.02412 0.02465 Eigenvalues --- 0.02586 0.02797 0.03161 0.03215 0.03501 Eigenvalues --- 0.03609 0.03765 0.03930 0.04476 0.05885 Eigenvalues --- 0.06147 0.06657 0.06987 0.08501 0.09612 Eigenvalues --- 0.11727 0.12809 0.13913 0.14391 0.16666 Eigenvalues --- 0.18593 0.20548 0.21531 0.22542 0.24792 Eigenvalues --- 0.26221 0.26484 0.27321 0.28063 0.28546 Eigenvalues --- 0.29731 0.29920 0.30063 0.32114 0.37664 Eigenvalues --- 0.39887 0.40214 0.40485 0.40587 0.40667 Eigenvalues --- 0.42550 0.79423 0.85578 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.32072 -0.31757 -0.22970 -0.22344 -0.21294 R7 R15 R9 R18 R22 1 -0.20576 -0.19896 -0.16536 -0.13564 -0.13511 RFO step: Lambda0=3.704155381D-06 Lambda=-8.88175446D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02679347 RMS(Int)= 0.00062971 Iteration 2 RMS(Cart)= 0.00060996 RMS(Int)= 0.00027075 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00027075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86540 0.00123 0.00000 0.00817 0.00852 2.87392 R2 2.94559 -0.00019 0.00000 0.00571 0.00626 2.95185 R3 2.04997 0.00003 0.00000 -0.00003 -0.00003 2.04994 R4 2.04466 -0.00006 0.00000 -0.00043 -0.00043 2.04423 R5 2.59077 0.00063 0.00000 0.00216 0.00252 2.59329 R6 2.03005 0.00014 0.00000 -0.00041 -0.00022 2.02983 R7 5.53428 -0.00008 0.00000 -0.00503 -0.00599 5.52829 R8 4.19590 -0.00006 0.00000 -0.03760 -0.03769 4.15821 R9 4.59323 0.00018 0.00000 0.00259 0.00268 4.59591 R10 2.86660 0.00028 0.00000 -0.00118 -0.00120 2.86540 R11 2.59738 -0.00309 0.00000 -0.01777 -0.01747 2.57991 R12 2.02777 0.00031 0.00000 0.00104 0.00117 2.02894 R13 4.24322 -0.00002 0.00000 0.02891 0.02890 4.27212 R14 5.61146 -0.00002 0.00000 0.00584 0.00531 5.61677 R15 4.70820 0.00000 0.00000 0.01255 0.01253 4.72073 R16 2.05041 0.00003 0.00000 0.00023 0.00023 2.05063 R17 2.04238 0.00034 0.00000 0.00097 0.00165 2.04403 R18 5.31275 -0.00001 0.00000 0.00563 0.00527 5.31802 R19 5.45604 0.00013 0.00000 -0.04905 -0.04914 5.40691 R20 2.02633 -0.00006 0.00000 -0.00023 -0.00023 2.02610 R21 2.64009 -0.00016 0.00000 -0.00159 -0.00120 2.63889 R22 5.21312 -0.00033 0.00000 -0.01732 -0.01714 5.19598 R23 2.02596 -0.00008 0.00000 0.00000 0.00000 2.02596 R24 4.95554 0.00003 0.00000 0.03732 0.03752 4.99306 R25 4.94101 -0.00010 0.00000 -0.06422 -0.06422 4.87679 R26 2.79250 0.00037 0.00000 0.00443 0.00445 2.79695 R27 2.63561 -0.00002 0.00000 0.00552 0.00566 2.64126 R28 2.26165 -0.00917 0.00000 -0.01752 -0.01752 2.24414 R29 2.58761 0.00013 0.00000 0.00069 0.00081 2.58842 R30 2.01430 -0.00053 0.00000 -0.00228 -0.00207 2.01223 R31 2.80250 -0.00037 0.00000 -0.00006 -0.00013 2.80237 R32 2.01111 0.00060 0.00000 0.00237 0.00261 2.01372 R33 2.63253 -0.00034 0.00000 -0.00046 -0.00045 2.63208 R34 2.25918 -0.00775 0.00000 -0.01397 -0.01397 2.24521 A1 1.96107 -0.00064 0.00000 0.00070 -0.00035 1.96072 A2 1.87593 0.00006 0.00000 -0.01136 -0.01103 1.86490 A3 1.92510 0.00041 0.00000 0.00834 0.00862 1.93372 A4 1.89499 0.00033 0.00000 -0.00156 -0.00132 1.89367 A5 1.94082 0.00008 0.00000 0.00398 0.00430 1.94511 A6 1.86176 -0.00022 0.00000 -0.00097 -0.00113 1.86063 A7 2.11290 -0.00038 0.00000 -0.01234 -0.01262 2.10028 A8 2.02800 -0.00007 0.00000 0.00300 0.00349 2.03149 A9 1.39649 0.00022 0.00000 0.02950 0.02932 1.42581 A10 1.62514 0.00023 0.00000 0.01865 0.01850 1.64364 A11 1.45759 0.00016 0.00000 0.00621 0.00634 1.46393 A12 2.07446 0.00051 0.00000 0.00588 0.00574 2.08020 A13 1.47812 -0.00050 0.00000 -0.00759 -0.00743 1.47068 A14 2.14746 -0.00016 0.00000 0.01048 0.01017 2.15763 A15 2.19231 -0.00003 0.00000 -0.01824 -0.01842 2.17389 A16 1.42799 -0.00016 0.00000 -0.00683 -0.00666 1.42133 A17 0.81965 0.00016 0.00000 -0.00024 -0.00008 0.81957 A18 2.07767 0.00026 0.00000 0.01109 0.01099 2.08866 A19 2.04567 -0.00018 0.00000 -0.00688 -0.00676 2.03890 A20 1.49008 0.00000 0.00000 -0.01892 -0.01900 1.47108 A21 1.43080 -0.00005 0.00000 0.00296 0.00286 1.43366 A22 2.08346 -0.00007 0.00000 -0.00009 -0.00008 2.08338 A23 1.71131 0.00013 0.00000 -0.00803 -0.00810 1.70322 A24 1.42263 0.00013 0.00000 0.00375 0.00380 1.42643 A25 2.15339 0.00001 0.00000 -0.00985 -0.01015 2.14325 A26 2.16241 -0.00003 0.00000 0.00980 0.00964 2.17205 A27 1.47758 -0.00004 0.00000 -0.00540 -0.00516 1.47242 A28 0.80400 -0.00006 0.00000 -0.00077 -0.00062 0.80337 A29 1.95843 0.00039 0.00000 0.00367 0.00271 1.96114 A30 1.89054 -0.00010 0.00000 -0.00612 -0.00623 1.88430 A31 1.94514 -0.00057 0.00000 -0.00210 -0.00157 1.94357 A32 1.45670 0.00037 0.00000 0.02634 0.02594 1.48264 A33 1.85788 -0.00024 0.00000 -0.00271 -0.00214 1.85574 A34 1.93535 0.00036 0.00000 0.00490 0.00493 1.94028 A35 1.87167 0.00015 0.00000 0.00193 0.00189 1.87356 A36 2.77837 -0.00024 0.00000 0.00487 0.00412 2.78249 A37 2.08984 -0.00021 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0.00002 0.00000 -0.01241 -0.01245 -0.05401 D169 1.86231 -0.00008 0.00000 -0.02133 -0.02151 1.84080 D170 -1.26518 -0.00012 0.00000 -0.02815 -0.02841 -1.29359 D171 0.78044 -0.00004 0.00000 -0.01561 -0.01531 0.76513 D172 -2.34705 -0.00008 0.00000 -0.02244 -0.02221 -2.36925 D173 1.46848 -0.00032 0.00000 -0.03552 -0.03554 1.43295 D174 -1.65901 -0.00036 0.00000 -0.04234 -0.04243 -1.70144 D175 2.25690 -0.00002 0.00000 -0.01879 -0.01889 2.23801 D176 -0.87059 -0.00006 0.00000 -0.02562 -0.02579 -0.89638 D177 -0.06523 0.00001 0.00000 -0.02805 -0.02796 -0.09319 D178 3.09046 -0.00003 0.00000 -0.03488 -0.03485 3.05561 D179 -2.81567 -0.00003 0.00000 -0.01371 -0.01353 -2.82920 D180 0.34002 -0.00007 0.00000 -0.02053 -0.02042 0.31960 D181 0.13347 -0.00011 0.00000 0.02198 0.02175 0.15522 D182 -3.02071 -0.00007 0.00000 0.02807 0.02790 -2.99281 Item Value Threshold Converged? Maximum Force 0.009166 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.137736 0.001800 NO RMS Displacement 0.026753 0.001200 NO Predicted change in Energy=-5.964527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813106 -0.258231 -0.356845 2 6 0 -0.365505 0.128658 -0.096768 3 6 0 -1.977967 2.292869 -0.436667 4 6 0 -2.720991 0.984461 -0.624183 5 1 0 -1.816993 -0.884293 -1.242722 6 1 0 -2.199893 -0.864071 0.451584 7 1 0 -3.030179 0.955550 -1.663949 8 1 0 -3.617745 0.954447 -0.020105 9 6 0 0.157792 1.269006 -0.652650 10 1 0 1.220819 1.382876 -0.733587 11 6 0 -0.667305 2.384925 -0.807534 12 1 0 -0.225372 3.343764 -0.993810 13 1 0 -2.573469 3.184551 -0.381505 14 1 0 0.297477 -0.666791 0.188693 15 6 0 -0.870002 3.236416 1.900329 16 6 0 -1.640571 1.978821 1.776552 17 6 0 -0.772002 0.928448 1.912456 18 6 0 0.587403 1.480114 2.128836 19 8 0 0.473545 2.861034 1.987090 20 1 0 -2.693582 1.963742 1.934005 21 1 0 -1.008451 -0.057167 2.241388 22 8 0 -1.215256 4.372345 1.927322 23 8 0 1.620358 0.944616 2.369372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520813 0.000000 3 C 2.557667 2.720179 0.000000 4 C 1.562052 2.561031 1.516304 0.000000 5 H 1.084779 2.108577 3.281767 2.166113 0.000000 6 H 1.081760 2.156659 3.287022 2.201338 1.737151 7 H 2.159410 3.200046 2.098045 1.085148 2.243719 8 H 2.200159 3.356318 2.157259 1.081655 2.849291 9 C 2.510855 1.372311 2.378321 2.892951 2.980714 10 H 3.469851 2.120147 3.338934 3.963404 3.824601 11 C 2.915862 2.384746 1.365230 2.492497 3.492701 12 H 3.987605 3.340843 2.118108 3.454135 4.524564 13 H 3.525834 3.780828 1.073667 2.218344 4.227226 14 H 2.217904 1.074138 3.785275 3.535329 2.562663 15 C 4.265775 3.728414 2.753074 3.856244 5.268377 16 C 3.096054 2.925444 2.260708 2.814176 4.164680 17 C 2.764386 2.200428 2.972268 3.199411 3.785919 18 C 3.868191 2.772685 3.717997 4.332466 4.768537 19 O 4.522457 3.537280 3.493897 4.532696 5.450296 20 H 3.310649 3.593260 2.498103 2.739356 4.355606 21 H 2.727400 2.432053 3.692506 3.497038 3.671089 22 O 5.197795 4.777855 3.239505 4.500575 6.167942 23 O 4.546183 3.269753 4.758107 5.273544 5.311075 6 7 8 9 10 6 H 0.000000 7 H 2.911336 0.000000 8 H 2.353678 1.745697 0.000000 9 C 3.365713 3.359187 3.841059 0.000000 10 H 4.260830 4.372546 4.909613 1.072168 0.000000 11 C 3.806597 2.891320 3.372152 1.396442 2.138827 12 H 4.867625 3.744275 4.262057 2.137247 2.450360 13 H 4.150293 2.611836 2.488872 3.347031 4.215046 14 H 2.518906 4.139754 4.242755 2.115344 2.429875 15 C 4.547688 4.751082 4.055310 3.383011 3.839877 16 C 3.185972 3.849044 2.861212 3.104669 3.852726 17 C 2.717746 4.229748 3.440017 2.749594 3.343558 18 C 4.009663 5.267569 4.751583 2.822375 2.933281 19 O 4.835437 5.407128 4.939894 3.098787 3.185193 20 H 3.230763 3.751669 2.385645 3.912004 4.772419 21 H 2.296525 4.512719 3.598072 3.390326 3.986708 22 O 5.528776 5.278793 4.609388 4.262890 4.685277 23 O 4.641506 6.155915 5.757379 3.372973 3.159123 11 12 13 14 15 11 C 0.000000 12 H 1.072090 0.000000 13 H 2.110536 2.431836 0.000000 14 H 3.352051 4.213815 4.837384 0.000000 15 C 2.845812 2.967004 2.848026 4.419019 0.000000 16 C 2.790998 3.397171 2.642214 3.643706 1.480082 17 C 3.087173 3.818238 3.687484 2.580684 2.310080 18 C 3.318923 3.726220 4.381555 2.908164 2.293652 19 O 3.055838 3.099561 3.872880 3.963683 1.397697 20 H 3.435001 4.070458 2.620380 4.348822 2.224022 21 H 3.921239 4.758787 4.453939 2.508116 3.314087 22 O 3.424840 3.251287 2.930236 5.541127 1.187545 23 O 4.171405 4.524779 5.492978 3.016953 3.416759 16 17 18 19 20 16 C 0.000000 17 C 1.369732 0.000000 18 C 2.310126 1.482949 0.000000 19 O 2.300459 2.300401 1.392837 0.000000 20 H 1.064824 2.182834 3.322155 3.292209 0.000000 21 H 2.181947 1.065617 2.218705 3.282815 2.649192 22 O 2.435689 3.472337 3.413969 2.267086 2.826103 23 O 3.471984 2.435656 1.188112 2.265828 4.454013 21 22 23 21 H 0.000000 22 O 4.445445 0.000000 23 O 2.816130 4.470507 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 -2.359545 0.759048 -0.579846 2 6 0 -1.248913 1.378420 0.254268 3 6 0 -1.250004 -1.339162 0.373093 4 6 0 -2.402077 -0.797044 -0.450323 5 1 0 -3.295125 1.161238 -0.206109 6 1 0 -2.281271 1.067906 -1.613618 7 1 0 -3.309405 -1.063894 0.081741 8 1 0 -2.445912 -1.272099 -1.421085 9 6 0 -0.817089 0.761229 1.401369 10 1 0 -0.277333 1.323151 2.137882 11 6 0 -0.800011 -0.634185 1.452150 12 1 0 -0.237012 -1.125469 2.220946 13 1 0 -1.077271 -2.397819 0.326502 14 1 0 -1.099113 2.435928 0.140208 15 6 0 1.430084 -1.168455 -0.233042 16 6 0 0.333986 -0.677001 -1.097729 17 6 0 0.357728 0.692453 -1.083655 18 6 0 1.473271 1.124647 -0.207351 19 8 0 1.991610 -0.035647 0.362771 20 1 0 -0.098121 -1.302523 -1.843287 21 1 0 -0.012827 1.345294 -1.839980 22 8 0 1.829972 -2.265184 -0.015009 23 8 0 1.907020 2.204405 0.032639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2397610 0.8970302 0.6742443 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 825.4697099705 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) = -605.609973502 A.U. after 13 cycles Convg = 0.7577D-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 0.000825276 0.000222320 -0.000492410 2 6 -0.001176556 -0.000289873 -0.000642136 3 6 -0.004135609 -0.000231660 0.001060475 4 6 0.002073699 -0.001622774 -0.000529617 5 1 -0.000046196 -0.000102905 0.000004391 6 1 0.000074155 0.000443485 0.000427857 7 1 -0.001709477 0.000582552 0.000562691 8 1 0.000489256 0.000005533 0.000082509 9 6 0.000288701 -0.000576543 0.000184435 10 1 0.000044692 0.000041201 -0.000286651 11 6 0.004070186 0.000402464 -0.001071264 12 1 0.000056562 0.000038403 -0.000052478 13 1 -0.000027071 0.000137622 0.000244652 14 1 0.000169626 -0.000014834 -0.000451957 15 6 0.002145969 -0.007384110 0.000823890 16 6 0.000904241 0.000786199 -0.001225884 17 6 -0.000568199 0.000163537 0.001249458 18 6 -0.005294013 0.003284145 -0.000475095 19 8 -0.001364263 -0.000742348 0.000103099 20 1 -0.000066791 0.000394883 0.000195682 21 1 -0.000133865 0.000009806 -0.000392436 22 8 -0.002590233 0.007852041 -0.000297468 23 8 0.005969911 -0.003399144 0.000978257 ------------------------------------------------------------------- Cartesian Forces: Max 0.007852041 RMS 0.001994183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008257050 RMS 0.000667956 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 19 20 21 50 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 --- -0.03466 -0.00117 0.00215 0.00427 0.00600 Eigenvalues --- 0.00700 0.00734 0.00794 0.01031 0.01106 Eigenvalues --- 0.01203 0.01395 0.01528 0.01635 0.01889 Eigenvalues --- 0.01988 0.02029 0.02316 0.02408 0.02457 Eigenvalues --- 0.02589 0.02792 0.03160 0.03180 0.03500 Eigenvalues --- 0.03601 0.03785 0.03933 0.04660 0.05978 Eigenvalues --- 0.06153 0.06670 0.06958 0.08528 0.09671 Eigenvalues --- 0.11755 0.12784 0.13919 0.14376 0.16700 Eigenvalues --- 0.18778 0.20541 0.21501 0.22710 0.24744 Eigenvalues --- 0.26198 0.26433 0.27267 0.28032 0.28494 Eigenvalues --- 0.29700 0.29978 0.30046 0.32244 0.37580 Eigenvalues --- 0.39886 0.40215 0.40485 0.40586 0.40667 Eigenvalues --- 0.42421 0.79826 0.85856 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R25 1 -0.31896 -0.31844 -0.23191 -0.22312 -0.20835 R7 R15 R9 R18 R22 1 -0.20500 -0.20166 -0.16054 -0.13741 -0.13221 RFO step: Lambda0=1.715155281D-06 Lambda=-1.72793678D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.975 Iteration 1 RMS(Cart)= 0.02631924 RMS(Int)= 0.00298067 Iteration 2 RMS(Cart)= 0.00105276 RMS(Int)= 0.00051170 Iteration 3 RMS(Cart)= 0.00000942 RMS(Int)= 0.00051162 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87392 -0.00068 0.00000 -0.01125 -0.01068 2.86324 R2 2.95185 -0.00015 0.00000 -0.00125 -0.00010 2.95175 R3 2.04994 0.00006 0.00000 0.00042 0.00042 2.05036 R4 2.04423 0.00004 0.00000 0.00017 0.00017 2.04440 R5 2.59329 0.00014 0.00000 -0.00506 -0.00497 2.58832 R6 2.02983 -0.00016 0.00000 -0.00016 0.00001 2.02984 R7 5.52829 0.00038 0.00000 0.05723 0.05620 5.58448 R8 4.15821 0.00027 0.00000 0.08262 0.08251 4.24072 R9 4.59591 0.00000 0.00000 0.04206 0.04254 4.63846 R10 2.86540 0.00006 0.00000 0.00187 0.00161 2.86701 R11 2.57991 0.00310 0.00000 0.02165 0.02162 2.60153 R12 2.02894 0.00014 0.00000 -0.00004 -0.00010 2.02884 R13 4.27212 0.00002 0.00000 -0.06674 -0.06656 4.20556 R14 5.61677 0.00015 0.00000 -0.04002 -0.04067 5.57610 R15 4.72073 -0.00011 0.00000 -0.07289 -0.07238 4.64835 R16 2.05063 -0.00007 0.00000 -0.00054 -0.00054 2.05009 R17 2.04403 -0.00040 0.00000 0.00023 0.00129 2.04532 R18 5.31802 0.00000 0.00000 -0.05701 -0.05787 5.26015 R19 5.40691 -0.00027 0.00000 -0.14234 -0.14295 5.26395 R20 2.02610 0.00007 0.00000 0.00036 0.00036 2.02646 R21 2.63889 -0.00032 0.00000 0.00043 0.00078 2.63967 R22 5.19598 0.00068 0.00000 0.05749 0.05811 5.25409 R23 2.02596 0.00007 0.00000 0.00013 0.00013 2.02609 R24 4.99306 -0.00001 0.00000 -0.07757 -0.07744 4.91562 R25 4.87679 0.00024 0.00000 0.08689 0.08700 4.96379 R26 2.79695 -0.00056 0.00000 -0.00032 -0.00043 2.79652 R27 2.64126 -0.00035 0.00000 -0.00896 -0.00870 2.63257 R28 2.24414 0.00826 0.00000 0.02178 0.02178 2.26591 R29 2.58842 0.00013 0.00000 -0.00093 -0.00083 2.58759 R30 2.01223 0.00011 0.00000 0.00217 0.00184 2.01406 R31 2.80237 -0.00016 0.00000 -0.00706 -0.00714 2.79522 R32 2.01372 -0.00021 0.00000 -0.00343 -0.00360 2.01012 R33 2.63208 -0.00009 0.00000 0.00428 0.00454 2.63662 R34 2.24521 0.00692 0.00000 0.01892 0.01892 2.26412 A1 1.96072 0.00033 0.00000 0.00276 0.00263 1.96335 A2 1.86490 -0.00010 0.00000 0.00341 0.00401 1.86891 A3 1.93372 -0.00015 0.00000 -0.00563 -0.00620 1.92752 A4 1.89367 -0.00005 0.00000 0.00510 0.00478 1.89844 A5 1.94511 -0.00018 0.00000 -0.00659 -0.00621 1.93891 A6 1.86063 0.00016 0.00000 0.00165 0.00165 1.86228 A7 2.10028 0.00032 0.00000 0.00613 0.00584 2.10612 A8 2.03149 0.00005 0.00000 0.00444 0.00502 2.03651 A9 1.42581 -0.00012 0.00000 0.00345 0.00277 1.42858 A10 1.64364 -0.00014 0.00000 -0.01513 -0.01567 1.62797 A11 1.46393 -0.00015 0.00000 -0.02840 -0.02860 1.43533 A12 2.08020 -0.00040 0.00000 -0.00493 -0.00520 2.07501 A13 1.47068 0.00029 0.00000 -0.01716 -0.01675 1.45393 A14 2.15763 0.00011 0.00000 -0.00786 -0.00813 2.14951 A15 2.17389 0.00003 0.00000 0.00315 0.00288 2.17676 A16 1.42133 0.00012 0.00000 0.02470 0.02494 1.44627 A17 0.81957 -0.00008 0.00000 -0.00868 -0.00863 0.81094 A18 2.08866 -0.00025 0.00000 0.00342 0.00359 2.09225 A19 2.03890 0.00026 0.00000 0.00080 0.00092 2.03982 A20 1.47108 -0.00013 0.00000 -0.01431 -0.01485 1.45623 A21 1.43366 0.00004 0.00000 0.00742 0.00721 1.44088 A22 2.08338 0.00003 0.00000 -0.00410 -0.00426 2.07912 A23 1.70322 -0.00002 0.00000 0.00998 0.01012 1.71334 A24 1.42643 -0.00002 0.00000 0.02129 0.02168 1.44810 A25 2.14325 0.00002 0.00000 0.01710 0.01688 2.16012 A26 2.17205 -0.00005 0.00000 -0.00623 -0.00643 2.16562 A27 1.47242 -0.00006 0.00000 -0.02470 -0.02470 1.44772 A28 0.80337 0.00003 0.00000 0.00822 0.00820 0.81158 A29 1.96114 -0.00004 0.00000 0.00190 0.00121 1.96235 A30 1.88430 0.00001 0.00000 0.01400 0.01436 1.89866 A31 1.94357 0.00009 0.00000 -0.00443 -0.00385 1.93972 A32 1.48264 -0.00006 0.00000 0.03933 0.03886 1.52150 A33 1.85574 0.00013 0.00000 0.00745 0.00913 1.86487 A34 1.94028 -0.00014 0.00000 -0.00978 -0.01024 1.93004 A35 1.87356 -0.00004 0.00000 -0.00821 -0.00990 1.86366 A36 2.78249 0.00013 0.00000 -0.00657 -0.01070 2.77179 A37 2.09083 0.00022 0.00000 0.00486 0.00478 2.09560 A38 2.07563 0.00023 0.00000 0.00077 0.00075 2.07638 A39 2.08584 -0.00042 0.00000 -0.00156 -0.00161 2.08424 A40 2.00298 0.00017 0.00000 0.01700 0.01721 2.02019 A41 1.57344 0.00024 0.00000 -0.01215 -0.01213 1.56131 A42 2.07513 -0.00061 0.00000 -0.00335 -0.00340 2.07173 A43 2.09815 0.00033 0.00000 -0.00110 -0.00107 2.09708 A44 2.08336 0.00027 0.00000 0.00420 0.00419 2.08755 A45 1.85193 -0.00050 0.00000 -0.00085 -0.00113 1.85081 A46 2.29600 -0.00002 0.00000 -0.00476 -0.00465 2.29135 A47 2.13525 0.00052 0.00000 0.00557 0.00567 2.14091 A48 1.07697 0.00003 0.00000 -0.00392 -0.00391 1.07306 A49 0.92428 -0.00007 0.00000 -0.00205 -0.00185 0.92243 A50 1.23731 -0.00013 0.00000 -0.00024 -0.00022 1.23709 A51 1.49018 0.00006 0.00000 0.00348 0.00357 1.49375 A52 1.94336 0.00028 0.00000 -0.01071 -0.01069 1.93268 A53 2.11385 -0.00002 0.00000 0.02329 0.02309 2.13693 A54 0.83909 -0.00007 0.00000 0.02103 0.02143 0.86052 A55 1.61235 0.00017 0.00000 0.02423 0.02429 1.63663 A56 0.83513 0.00011 0.00000 0.01187 0.01209 0.84722 A57 2.17906 0.00018 0.00000 0.03090 0.03095 2.21002 A58 1.62796 -0.00011 0.00000 -0.00902 -0.00966 1.61830 A59 1.30931 0.00001 0.00000 0.00582 0.00614 1.31545 A60 0.93542 0.00005 0.00000 0.02481 0.02545 0.96087 A61 2.36954 0.00008 0.00000 0.05322 0.05376 2.42331 A62 1.79871 -0.00017 0.00000 -0.02833 -0.02994 1.76878 A63 0.93281 0.00008 0.00000 0.00342 0.00491 0.93772 A64 1.43476 0.00003 0.00000 0.02793 0.02791 1.46268 A65 2.28480 0.00006 0.00000 0.01994 0.01939 2.30419 A66 1.34701 -0.00009 0.00000 -0.02188 -0.02170 1.32531 A67 1.88929 0.00023 0.00000 -0.00061 -0.00041 1.88889 A68 2.11124 -0.00025 0.00000 -0.00930 -0.00932 2.10192 A69 2.21624 -0.00003 0.00000 -0.00020 -0.00070 2.21553 A70 1.07030 0.00005 0.00000 0.00160 0.00156 1.07186 A71 1.67006 0.00006 0.00000 -0.00648 -0.00629 1.66377 A72 0.85400 0.00026 0.00000 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-0.98131 0.00008 0.00000 0.01806 0.01821 -0.96310 D95 0.50848 0.00006 0.00000 -0.00645 -0.00630 0.50218 D96 -2.15097 0.00001 0.00000 0.00334 0.00350 -2.14747 D97 -3.09471 0.00010 0.00000 0.00780 0.00778 -3.08693 D98 -2.51681 0.00007 0.00000 -0.00192 -0.00193 -2.51874 D99 -3.07716 0.00007 0.00000 0.00947 0.00962 -3.06754 D100 -1.58736 0.00005 0.00000 -0.01504 -0.01489 -1.60225 D101 2.03637 0.00001 0.00000 -0.00525 -0.00509 2.03128 D102 2.59187 0.00006 0.00000 0.04282 0.04275 2.63462 D103 -3.11342 0.00004 0.00000 0.03310 0.03305 -3.08037 D104 2.60942 0.00004 0.00000 0.04450 0.04460 2.65402 D105 -2.18397 0.00001 0.00000 0.01998 0.02008 -2.16388 D106 1.43977 -0.00003 0.00000 0.02977 0.02988 1.46965 D107 0.49433 -0.00016 0.00000 -0.01966 -0.01954 0.47480 D108 2.64400 -0.00008 0.00000 -0.02716 -0.02743 2.61657 D109 2.09530 0.00005 0.00000 -0.05896 -0.05944 2.03586 D110 0.08879 -0.00023 0.00000 -0.06298 -0.06321 0.02558 D111 -2.13607 -0.00023 0.00000 -0.06464 -0.06447 -2.20054 D112 -1.77814 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-0.14931 D148 2.98953 -0.00005 0.00000 0.01727 0.01761 3.00714 D149 0.89561 0.00010 0.00000 0.02636 0.02611 0.92172 D150 0.44841 0.00007 0.00000 0.06604 0.06506 0.51346 D151 2.24185 0.00018 0.00000 0.03270 0.03249 2.27434 D152 -1.33991 0.00019 0.00000 0.06948 0.06951 -1.27040 D153 1.24263 0.00005 0.00000 0.04401 0.04330 1.28593 D154 0.79542 0.00002 0.00000 0.08369 0.08225 0.87767 D155 2.58887 0.00013 0.00000 0.05034 0.04968 2.63855 D156 -0.99290 0.00014 0.00000 0.08713 0.08670 -0.90619 D157 0.32179 0.00015 0.00000 0.04310 0.04391 0.36570 D158 -0.12541 0.00012 0.00000 0.08278 0.08286 -0.04256 D159 1.66803 0.00023 0.00000 0.04944 0.05029 1.71832 D160 -1.91373 0.00024 0.00000 0.08622 0.08731 -1.82643 D161 -1.34592 -0.00013 0.00000 -0.00337 -0.00345 -1.34937 D162 -1.79312 -0.00016 0.00000 0.03631 0.03550 -1.75762 D163 0.00032 -0.00005 0.00000 0.00296 0.00294 0.00326 D164 2.70174 -0.00004 0.00000 0.03975 0.03995 2.74169 D165 2.18151 0.00003 0.00000 0.02681 0.02655 2.20807 D166 1.73431 0.00000 0.00000 0.06649 0.06550 1.79981 D167 -2.75543 0.00011 0.00000 0.03314 0.03293 -2.72250 D168 -0.05401 0.00012 0.00000 0.06992 0.06995 0.01594 D169 1.84080 0.00012 0.00000 -0.01055 -0.01088 1.82992 D170 -1.29359 0.00016 0.00000 -0.01389 -0.01421 -1.30779 D171 0.76513 0.00007 0.00000 -0.00829 -0.00820 0.75693 D172 -2.36925 0.00010 0.00000 -0.01163 -0.01153 -2.38078 D173 1.43295 0.00023 0.00000 -0.01607 -0.01599 1.41695 D174 -1.70144 0.00026 0.00000 -0.01941 -0.01932 -1.72076 D175 2.23801 0.00004 0.00000 -0.02425 -0.02458 2.21342 D176 -0.89638 0.00007 0.00000 -0.02759 -0.02791 -0.92429 D177 -0.09319 0.00005 0.00000 0.00079 0.00093 -0.09226 D178 3.05561 0.00008 0.00000 -0.00255 -0.00240 3.05321 D179 -2.82920 0.00005 0.00000 -0.03320 -0.03311 -2.86231 D180 0.31960 0.00009 0.00000 -0.03654 -0.03644 0.28316 D181 0.15522 0.00007 0.00000 -0.00378 -0.00398 0.15124 D182 -2.99281 0.00003 0.00000 -0.00078 -0.00100 -2.99381 Item Value Threshold Converged? Maximum Force 0.008257 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.164372 0.001800 NO RMS Displacement 0.026887 0.001200 NO Predicted change in Energy=-1.157147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.787416 -0.267818 -0.381436 2 6 0 -0.348181 0.129746 -0.124034 3 6 0 -1.983813 2.283599 -0.426623 4 6 0 -2.720026 0.967392 -0.592007 5 1 0 -1.795281 -0.869249 -1.284458 6 1 0 -2.153150 -0.900229 0.416493 7 1 0 -3.103299 0.946809 -1.606700 8 1 0 -3.577693 0.925724 0.066876 9 6 0 0.166892 1.277984 -0.664658 10 1 0 1.228530 1.401775 -0.751531 11 6 0 -0.668039 2.387291 -0.818039 12 1 0 -0.239081 3.349900 -1.015285 13 1 0 -2.584232 3.171932 -0.371783 14 1 0 0.325344 -0.656163 0.163192 15 6 0 -0.848377 3.247604 1.888019 16 6 0 -1.643716 2.006731 1.755225 17 6 0 -0.802181 0.939075 1.919205 18 6 0 0.560541 1.458126 2.167230 19 8 0 0.478447 2.842671 2.015602 20 1 0 -2.697710 2.021641 1.912684 21 1 0 -1.066775 -0.047439 2.216291 22 8 0 -1.175164 4.401267 1.881511 23 8 0 1.583384 0.897722 2.441526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515161 0.000000 3 C 2.559364 2.721385 0.000000 4 C 1.562000 2.558573 1.517157 0.000000 5 H 1.085002 2.106815 3.272900 2.169767 0.000000 6 H 1.081848 2.147308 3.297921 2.196913 1.738466 7 H 2.169825 3.233661 2.105431 1.084861 2.261155 8 H 2.197866 3.331632 2.151237 1.082338 2.867930 9 C 2.507796 1.369680 2.386096 2.904486 2.974034 10 H 3.467051 2.120809 3.346988 3.975579 3.819030 11 C 2.914315 2.383372 1.376669 2.505565 3.477539 12 H 3.985849 3.342997 2.127818 3.465631 4.505045 13 H 3.530848 3.783676 1.073613 2.219670 4.217412 14 H 2.216120 1.074145 3.784480 3.532780 2.576459 15 C 4.288404 3.744274 2.752469 3.853954 5.282964 16 C 3.124027 2.955182 2.225485 2.783553 4.187351 17 C 2.778529 2.244093 2.950747 3.159923 3.810477 18 C 3.871367 2.800047 3.726019 4.314664 4.783379 19 O 4.533769 3.552649 3.512797 4.532827 5.462470 20 H 3.366488 3.639749 2.459802 2.717612 4.403787 21 H 2.704825 2.454566 3.641386 3.413160 3.668969 22 O 5.224570 4.790824 3.235105 4.505151 6.179501 23 O 4.548615 3.301944 4.782450 5.265597 5.331090 6 7 8 9 10 6 H 0.000000 7 H 2.899593 0.000000 8 H 2.342148 1.739641 0.000000 9 C 3.360966 3.419250 3.831598 0.000000 10 H 4.254323 4.438812 4.898591 1.072356 0.000000 11 C 3.812796 2.937255 3.374217 1.396853 2.138373 12 H 4.876192 3.785282 4.265447 2.140232 2.453292 13 H 4.170097 2.597233 2.494962 3.352835 4.220761 14 H 2.503330 4.178233 4.212522 2.109826 2.426432 15 C 4.590462 4.753040 4.019559 3.380286 3.832473 16 C 3.240701 3.815279 2.785564 3.108892 3.859999 17 C 2.732453 4.210369 3.336880 2.780343 3.386843 18 C 3.998879 5.284668 4.671179 2.864787 2.994754 19 O 4.846829 5.435463 4.891266 3.119151 3.208711 20 H 3.327531 3.702138 2.320002 3.924495 4.785148 21 H 2.268642 4.444234 3.445539 3.402727 4.022017 22 O 5.586465 5.274333 4.598308 4.247233 4.659142 23 O 4.614659 6.193185 5.681238 3.435030 3.252016 11 12 13 14 15 11 C 0.000000 12 H 1.072160 0.000000 13 H 2.118160 2.438340 0.000000 14 H 3.348468 4.213778 4.837990 0.000000 15 C 2.845243 2.968313 2.850548 4.426290 0.000000 16 C 2.778211 3.384203 2.601236 3.674612 1.479852 17 C 3.099649 3.839322 3.661965 2.626724 2.309202 18 C 3.359254 3.787692 4.390139 2.922620 2.294611 19 O 3.090521 3.155694 3.897182 3.961906 1.393094 20 H 3.422004 4.047485 2.560241 4.401161 2.218924 21 H 3.910762 4.761311 4.400586 2.554165 3.318549 22 O 3.406000 3.220722 2.928151 5.548129 1.199071 23 O 4.232315 4.613470 5.518675 3.031177 3.426628 16 17 18 19 20 16 C 0.000000 17 C 1.369292 0.000000 18 C 2.308563 1.479169 0.000000 19 O 2.295684 2.296296 1.395240 0.000000 20 H 1.065795 2.182894 3.316405 3.282172 0.000000 21 H 2.182901 1.063710 2.217496 3.283401 2.652022 22 O 2.443213 3.482429 3.428759 2.276320 2.825196 23 O 3.480673 2.442427 1.198123 2.277087 4.457649 21 22 23 21 H 0.000000 22 O 4.462601 0.000000 23 O 2.822659 4.494222 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 -2.370018 0.779514 -0.545206 2 6 0 -1.268715 1.369629 0.311886 3 6 0 -1.247773 -1.351662 0.320241 4 6 0 -2.381655 -0.782077 -0.511413 5 1 0 -3.312042 1.144365 -0.149349 6 1 0 -2.296390 1.146406 -1.560274 7 1 0 -3.306442 -1.114686 -0.051996 8 1 0 -2.363938 -1.194271 -1.512032 9 6 0 -0.830875 0.717104 1.433729 10 1 0 -0.298702 1.253994 2.194314 11 6 0 -0.814583 -0.679635 1.440931 12 1 0 -0.266770 -1.199077 2.202251 13 1 0 -1.074027 -2.408440 0.244886 14 1 0 -1.111986 2.429387 0.233550 15 6 0 1.443322 -1.155790 -0.223567 16 6 0 0.339938 -0.677604 -1.086031 17 6 0 0.354961 0.691596 -1.080918 18 6 0 1.470826 1.138652 -0.218986 19 8 0 2.001651 -0.017549 0.353830 20 1 0 -0.070040 -1.310867 -1.838904 21 1 0 -0.050981 1.341013 -1.819124 22 8 0 1.841145 -2.262249 0.011496 23 8 0 1.904547 2.231526 0.011259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2322766 0.8932222 0.6708432 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 823.7690921952 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) = -605.610067753 A.U. after 13 cycles Convg = 0.5462D-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 -0.001514852 0.000147086 0.000071700 2 6 0.002044966 0.000232694 0.000800861 3 6 0.005937206 0.000675474 -0.002094075 4 6 0.000185099 -0.000355776 0.000559790 5 1 0.000087352 0.000177008 -0.000096910 6 1 -0.000322022 -0.000121108 -0.000389940 7 1 0.000061908 0.000010414 -0.000073562 8 1 0.000444762 -0.000358912 -0.000206143 9 6 -0.000486395 0.001259811 -0.000352078 10 1 -0.000064290 -0.000179252 0.000266286 11 6 -0.005752212 -0.001024488 0.001313754 12 1 -0.000163333 -0.000023472 0.000269239 13 1 -0.000208885 0.000134917 -0.000332112 14 1 -0.000392688 -0.000376485 -0.000008832 15 6 -0.002962516 0.011699564 -0.000381399 16 6 -0.001181144 0.000393112 0.000363899 17 6 0.000228794 -0.000252506 -0.000158348 18 6 0.008935834 -0.004924274 0.002166579 19 8 0.001136181 0.000228403 0.000529713 20 1 0.000462581 -0.000173288 -0.000358556 21 1 -0.000357360 -0.000472413 0.000948343 22 8 0.004024952 -0.012943261 0.000441442 23 8 -0.010143936 0.006246753 -0.003279650 ------------------------------------------------------------------- Cartesian Forces: Max 0.012943261 RMS 0.003146685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013552443 RMS 0.001110033 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 16 17 18 19 21 22 29 31 35 36 48 49 50 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 --- -0.03236 0.00023 0.00087 0.00348 0.00622 Eigenvalues --- 0.00706 0.00760 0.00771 0.00998 0.01095 Eigenvalues --- 0.01200 0.01400 0.01525 0.01651 0.01894 Eigenvalues --- 0.01971 0.02034 0.02317 0.02400 0.02461 Eigenvalues --- 0.02590 0.02791 0.03145 0.03164 0.03496 Eigenvalues --- 0.03590 0.03827 0.03939 0.04926 0.06129 Eigenvalues --- 0.06253 0.06687 0.06925 0.08574 0.09741 Eigenvalues --- 0.11749 0.12775 0.13918 0.14391 0.16709 Eigenvalues --- 0.18873 0.20568 0.21500 0.22789 0.24738 Eigenvalues --- 0.26082 0.26395 0.27181 0.28028 0.28453 Eigenvalues --- 0.29713 0.30024 0.30086 0.32572 0.37535 Eigenvalues --- 0.39886 0.40215 0.40487 0.40587 0.40666 Eigenvalues --- 0.42333 0.80358 0.87066 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.32049 -0.31620 -0.23211 -0.22527 -0.20860 R7 R15 R9 R22 R18 1 -0.20510 -0.18016 -0.16647 -0.13448 -0.13310 RFO step: Lambda0=2.064402191D-05 Lambda=-6.88070016D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00893782 RMS(Int)= 0.00013765 Iteration 2 RMS(Cart)= 0.00009827 RMS(Int)= 0.00008664 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86324 0.00088 0.00000 0.00764 0.00765 2.87088 R2 2.95175 -0.00087 0.00000 -0.00414 -0.00404 2.94771 R3 2.05036 -0.00002 0.00000 -0.00002 -0.00002 2.05034 R4 2.04440 -0.00011 0.00000 -0.00010 -0.00010 2.04430 R5 2.58832 -0.00005 0.00000 0.00076 0.00079 2.58911 R6 2.02984 0.00010 0.00000 -0.00044 -0.00040 2.02944 R7 5.58448 -0.00056 0.00000 -0.00544 -0.00553 5.57896 R8 4.24072 -0.00008 0.00000 -0.00810 -0.00812 4.23260 R9 4.63846 0.00041 0.00000 -0.00172 -0.00174 4.63672 R10 2.86701 0.00026 0.00000 0.00108 0.00106 2.86807 R11 2.60153 -0.00460 0.00000 -0.01727 -0.01727 2.58425 R12 2.02884 0.00011 0.00000 0.00012 0.00010 2.02894 R13 4.20556 0.00007 0.00000 -0.01575 -0.01572 4.18984 R14 5.57610 -0.00008 0.00000 -0.01035 -0.01035 5.56575 R15 4.64835 0.00002 0.00000 -0.01882 -0.01877 4.62958 R16 2.05009 0.00005 0.00000 0.00025 0.00025 2.05034 R17 2.04532 -0.00020 0.00000 -0.00062 -0.00063 2.04469 R18 5.26015 0.00004 0.00000 -0.04063 -0.04070 5.21945 R19 5.26395 0.00010 0.00000 -0.08699 -0.08696 5.17699 R20 2.02646 -0.00011 0.00000 -0.00026 -0.00026 2.02619 R21 2.63967 0.00030 0.00000 -0.00035 -0.00035 2.63932 R22 5.25409 -0.00059 0.00000 -0.00866 -0.00867 5.24542 R23 2.02609 -0.00014 0.00000 -0.00006 -0.00006 2.02602 R24 4.91562 0.00016 0.00000 -0.00568 -0.00558 4.91004 R25 4.96379 0.00002 0.00000 0.00556 0.00555 4.96934 R26 2.79652 0.00026 0.00000 0.00339 0.00339 2.79991 R27 2.63257 -0.00016 0.00000 0.00176 0.00175 2.63432 R28 2.26591 -0.01355 0.00000 -0.01733 -0.01733 2.24859 R29 2.58759 -0.00029 0.00000 0.00260 0.00253 2.59012 R30 2.01406 -0.00045 0.00000 -0.00166 -0.00161 2.01245 R31 2.79522 0.00002 0.00000 0.00324 0.00324 2.79846 R32 2.01012 0.00065 0.00000 0.00246 0.00248 2.01261 R33 2.63662 -0.00070 0.00000 -0.00255 -0.00256 2.63406 R34 2.26412 -0.01233 0.00000 -0.01792 -0.01792 2.24621 A1 1.96335 -0.00036 0.00000 0.00075 0.00066 1.96401 A2 1.86891 0.00016 0.00000 -0.00128 -0.00124 1.86768 A3 1.92752 0.00024 0.00000 0.00045 0.00046 1.92799 A4 1.89844 -0.00001 0.00000 0.00074 0.00074 1.89919 A5 1.93891 0.00008 0.00000 -0.00077 -0.00072 1.93819 A6 1.86228 -0.00010 0.00000 0.00007 0.00005 1.86233 A7 2.10612 -0.00054 0.00000 -0.00753 -0.00756 2.09857 A8 2.03651 -0.00008 0.00000 -0.00593 -0.00588 2.03063 A9 1.42858 0.00016 0.00000 -0.00098 -0.00104 1.42754 A10 1.62797 0.00016 0.00000 0.00290 0.00285 1.63082 A11 1.43533 0.00018 0.00000 0.00711 0.00711 1.44244 A12 2.07501 0.00063 0.00000 0.00963 0.00955 2.08456 A13 1.45393 -0.00046 0.00000 -0.00116 -0.00116 1.45277 A14 2.14951 -0.00011 0.00000 -0.00045 -0.00046 2.14905 A15 2.17676 0.00004 0.00000 0.00887 0.00884 2.18560 A16 1.44627 -0.00013 0.00000 0.00102 0.00106 1.44734 A17 0.81094 0.00017 0.00000 0.00242 0.00243 0.81337 A18 2.09225 0.00023 0.00000 0.00479 0.00478 2.09703 A19 2.03982 -0.00017 0.00000 -0.00135 -0.00132 2.03850 A20 1.45623 -0.00001 0.00000 -0.00709 -0.00708 1.44915 A21 1.44088 -0.00007 0.00000 -0.01705 -0.01705 1.42383 A22 2.07912 -0.00008 0.00000 -0.00313 -0.00315 2.07597 A23 1.71334 0.00009 0.00000 0.00639 0.00637 1.71970 A24 1.44810 0.00017 0.00000 0.00234 0.00232 1.45043 A25 2.16012 -0.00002 0.00000 0.00828 0.00825 2.16837 A26 2.16562 -0.00003 0.00000 0.00596 0.00598 2.17160 A27 1.44772 0.00006 0.00000 0.00733 0.00738 1.45510 A28 0.81158 -0.00015 0.00000 0.00213 0.00213 0.81371 A29 1.96235 0.00023 0.00000 0.00032 0.00014 1.96248 A30 1.89866 -0.00007 0.00000 0.00621 0.00583 1.90449 A31 1.93972 -0.00027 0.00000 -0.00327 -0.00317 1.93656 A32 1.52150 0.00023 0.00000 0.01233 0.01230 1.53380 A33 1.86487 -0.00019 0.00000 0.00699 0.00730 1.87217 A34 1.93004 0.00021 0.00000 -0.00302 -0.00302 1.92702 A35 1.86366 0.00007 0.00000 -0.00701 -0.00688 1.85678 A36 2.77179 -0.00018 0.00000 0.00387 0.00275 2.77455 A37 2.09560 -0.00032 0.00000 -0.00376 -0.00374 2.09187 A38 2.07638 -0.00032 0.00000 -0.00040 -0.00043 2.07595 A39 2.08424 0.00062 0.00000 0.00463 0.00463 2.08887 A40 2.02019 -0.00019 0.00000 0.00078 0.00080 2.02099 A41 1.56131 -0.00032 0.00000 -0.00055 -0.00058 1.56073 A42 2.07173 0.00083 0.00000 0.00416 0.00416 2.07590 A43 2.09708 -0.00057 0.00000 -0.00222 -0.00221 2.09487 A44 2.08755 -0.00025 0.00000 -0.00268 -0.00268 2.08487 A45 1.85081 0.00053 0.00000 0.00153 0.00152 1.85233 A46 2.29135 0.00018 0.00000 0.00059 0.00059 2.29194 A47 2.14091 -0.00071 0.00000 -0.00211 -0.00211 2.13880 A48 1.07306 -0.00010 0.00000 0.00217 0.00217 1.07523 A49 0.92243 -0.00007 0.00000 0.00467 0.00468 0.92711 A50 1.23709 -0.00012 0.00000 0.00656 0.00647 1.24356 A51 1.49375 -0.00009 0.00000 0.00234 0.00232 1.49607 A52 1.93268 -0.00018 0.00000 0.00538 0.00535 1.93803 A53 2.13693 -0.00007 0.00000 -0.00605 -0.00606 2.13087 A54 0.86052 0.00007 0.00000 0.01292 0.01292 0.87344 A55 1.63663 -0.00003 0.00000 0.00247 0.00247 1.63910 A56 0.84722 0.00001 0.00000 0.00449 0.00449 0.85171 A57 2.21002 0.00002 0.00000 0.00873 0.00870 2.21872 A58 1.61830 0.00004 0.00000 0.00344 0.00347 1.62178 A59 1.31545 -0.00002 0.00000 -0.01064 -0.01067 1.30478 A60 0.96087 0.00005 0.00000 0.01223 0.01228 0.97315 A61 2.42331 0.00015 0.00000 0.01122 0.01118 2.43448 A62 1.76878 -0.00005 0.00000 0.00192 0.00185 1.77062 A63 0.93772 0.00004 0.00000 -0.01420 -0.01414 0.92359 A64 1.46268 0.00009 0.00000 -0.00067 -0.00064 1.46204 A65 2.30419 0.00004 0.00000 0.00100 0.00097 2.30516 A66 1.32531 0.00005 0.00000 0.00130 0.00131 1.32662 A67 1.88889 -0.00021 0.00000 -0.00175 -0.00179 1.88710 A68 2.10192 0.00026 0.00000 0.00241 0.00244 2.10437 A69 2.21553 -0.00007 0.00000 -0.00090 -0.00089 2.21464 A70 1.07186 -0.00017 0.00000 0.00243 0.00242 1.07428 A71 1.66377 -0.00002 0.00000 -0.00255 -0.00253 1.66125 A72 0.85690 -0.00047 0.00000 -0.00032 -0.00033 0.85658 A73 1.48785 -0.00015 0.00000 0.00146 0.00144 1.48929 A74 1.92020 -0.00049 0.00000 -0.00740 -0.00739 1.91281 A75 2.14720 0.00024 0.00000 0.00993 0.00992 2.15712 A76 0.79979 0.00022 0.00000 0.00288 0.00286 0.80265 A77 1.57867 -0.00042 0.00000 -0.00038 -0.00039 1.57828 A78 1.36122 -0.00001 0.00000 -0.00416 -0.00415 1.35706 A79 2.04801 0.00021 0.00000 0.00337 0.00335 2.05136 A80 2.28800 -0.00013 0.00000 -0.00089 -0.00095 2.28705 A81 1.50049 0.00016 0.00000 0.00349 0.00350 1.50399 A82 1.29766 0.00002 0.00000 -0.00259 -0.00255 1.29512 A83 1.88880 -0.00042 0.00000 -0.00114 -0.00114 1.88765 A84 2.21893 0.00022 0.00000 0.00300 0.00300 2.22193 A85 2.10339 0.00023 0.00000 -0.00215 -0.00215 2.10125 A86 1.85021 0.00091 0.00000 0.00296 0.00295 1.85315 A87 2.29262 0.00022 0.00000 0.00019 0.00020 2.29282 A88 2.14035 -0.00113 0.00000 -0.00316 -0.00315 2.13720 A89 1.93311 -0.00078 0.00000 -0.00162 -0.00165 1.93146 D1 -0.52722 0.00026 0.00000 -0.01890 -0.01883 -0.54605 D2 2.99956 0.00008 0.00000 -0.01029 -0.01032 2.98925 D3 0.81984 -0.00003 0.00000 -0.01879 -0.01875 0.80109 D4 1.23369 -0.00002 0.00000 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0.00656 0.00656 0.06134 D78 1.13563 0.00004 0.00000 -0.00606 -0.00606 1.12956 D79 -1.75831 0.00000 0.00000 -0.00237 -0.00239 -1.76070 D80 0.76210 0.00005 0.00000 -0.00474 -0.00472 0.75738 D81 -2.13184 0.00001 0.00000 -0.00105 -0.00104 -2.13288 D82 1.17304 0.00009 0.00000 -0.01073 -0.01078 1.16226 D83 -1.72091 0.00005 0.00000 -0.00704 -0.00710 -1.72801 D84 -0.98046 -0.00020 0.00000 0.00279 0.00280 -0.97766 D85 -2.52687 -0.00008 0.00000 0.00208 0.00222 -2.52465 D86 0.96717 -0.00038 0.00000 0.00727 0.00725 0.97441 D87 1.13447 0.00004 0.00000 0.00872 0.00869 1.14316 D88 1.70266 0.00010 0.00000 0.00835 0.00834 1.71100 D89 1.15386 0.00006 0.00000 0.00572 0.00572 1.15958 D90 2.61915 0.00023 0.00000 0.01091 0.01089 2.63003 D91 -0.03050 0.00024 0.00000 0.01140 0.01139 -0.01911 D92 -0.98250 -0.00017 0.00000 0.00276 0.00275 -0.97975 D93 -0.41431 -0.00011 0.00000 0.00240 0.00239 -0.41192 D94 -0.96310 -0.00015 0.00000 -0.00023 -0.00023 -0.96333 D95 0.50218 0.00002 0.00000 0.00496 0.00494 0.50711 D96 -2.14747 0.00003 0.00000 0.00544 0.00544 -2.14203 D97 -3.08693 -0.00018 0.00000 0.00342 0.00342 -3.08351 D98 -2.51874 -0.00012 0.00000 0.00306 0.00307 -2.51568 D99 -3.06754 -0.00016 0.00000 0.00043 0.00044 -3.06709 D100 -1.60225 0.00001 0.00000 0.00562 0.00561 -1.59664 D101 2.03128 0.00001 0.00000 0.00611 0.00611 2.03740 D102 2.63462 -0.00004 0.00000 -0.00821 -0.00823 2.62639 D103 -3.08037 0.00002 0.00000 -0.00857 -0.00859 -3.08896 D104 2.65402 -0.00002 0.00000 -0.01120 -0.01121 2.64281 D105 -2.16388 0.00015 0.00000 -0.00601 -0.00604 -2.16993 D106 1.46965 0.00016 0.00000 -0.00553 -0.00554 1.46411 D107 0.47480 0.00025 0.00000 -0.00604 -0.00606 0.46873 D108 2.61657 0.00015 0.00000 -0.01517 -0.01513 2.60143 D109 2.03586 -0.00009 0.00000 -0.00134 -0.00131 2.03455 D110 0.02558 0.00015 0.00000 -0.00546 -0.00548 0.02010 D111 -2.20054 0.00023 0.00000 -0.00501 -0.00504 -2.20558 D112 -1.96672 0.00013 0.00000 -0.09152 -0.09164 -2.05836 D113 0.17505 0.00003 0.00000 -0.10065 -0.10071 0.07433 D114 -0.40566 -0.00020 0.00000 -0.08682 -0.08689 -0.49255 D115 -2.41593 0.00003 0.00000 -0.09094 -0.09106 -2.50700 D116 1.64113 0.00011 0.00000 -0.09049 -0.09062 1.55051 D117 -0.00666 -0.00006 0.00000 0.00475 0.00471 -0.00195 D118 2.88866 -0.00006 0.00000 0.00113 0.00112 2.88978 D119 -2.90115 0.00005 0.00000 0.00316 0.00313 -2.89802 D120 -0.00582 0.00004 0.00000 -0.00045 -0.00047 -0.00629 D121 -0.81436 -0.00019 0.00000 0.00517 0.00515 -0.80921 D122 2.08097 -0.00020 0.00000 0.00156 0.00155 2.08252 D123 2.54689 -0.00022 0.00000 0.00025 0.00027 2.54715 D124 -1.40552 -0.00005 0.00000 -0.00145 -0.00144 -1.40696 D125 2.16642 -0.00022 0.00000 0.00596 0.00597 2.17238 D126 0.27200 0.00011 0.00000 0.00678 0.00679 0.27879 D127 -1.79312 -0.00015 0.00000 0.01105 0.01106 -1.78206 D128 0.40474 -0.00069 0.00000 -0.00500 -0.00498 0.39976 D129 2.73551 -0.00052 0.00000 -0.00670 -0.00668 2.72883 D130 0.02427 -0.00070 0.00000 0.00071 0.00072 0.02499 D131 -1.87015 -0.00036 0.00000 0.00153 0.00154 -1.86860 D132 2.34791 -0.00063 0.00000 0.00580 0.00581 2.35373 D133 -0.77558 -0.00001 0.00000 0.01105 0.01108 -0.76450 D134 -1.83812 0.00008 0.00000 0.00846 0.00848 -1.82964 D135 -1.79582 0.00018 0.00000 0.00189 0.00186 -1.79396 D136 -2.24712 0.00033 0.00000 -0.00804 -0.00813 -2.25525 D137 -2.22219 0.00002 0.00000 0.00963 0.00967 -2.21252 D138 0.08707 0.00007 0.00000 0.01020 0.01020 0.09727 D139 2.84486 -0.00002 0.00000 0.00931 0.00933 2.85418 D140 2.34937 -0.00001 0.00000 0.01144 0.01147 2.36084 D141 1.28683 0.00009 0.00000 0.00885 0.00886 1.29569 D142 1.32914 0.00019 0.00000 0.00228 0.00224 1.33138 D143 0.87783 0.00034 0.00000 -0.00766 -0.00775 0.87008 D144 0.90276 0.00003 0.00000 0.01001 0.01005 0.91281 D145 -3.07116 0.00007 0.00000 0.01058 0.01059 -3.06058 D146 -0.31338 -0.00001 0.00000 0.00969 0.00971 -0.30367 D147 -0.14931 0.00016 0.00000 -0.00397 -0.00397 -0.15329 D148 3.00714 0.00015 0.00000 -0.00434 -0.00434 3.00279 D149 0.92172 -0.00011 0.00000 0.00294 0.00293 0.92466 D150 0.51346 0.00002 0.00000 -0.00492 -0.00490 0.50856 D151 2.27434 -0.00023 0.00000 -0.00150 -0.00150 2.27284 D152 -1.27040 -0.00012 0.00000 -0.00298 -0.00297 -1.27338 D153 1.28593 -0.00012 0.00000 0.00883 0.00881 1.29474 D154 0.87767 0.00000 0.00000 0.00097 0.00097 0.87865 D155 2.63855 -0.00024 0.00000 0.00439 0.00438 2.64293 D156 -0.90619 -0.00013 0.00000 0.00292 0.00290 -0.90329 D157 0.36570 -0.00013 0.00000 -0.00991 -0.00991 0.35579 D158 -0.04256 -0.00001 0.00000 -0.01777 -0.01775 -0.06031 D159 1.71832 -0.00025 0.00000 -0.01435 -0.01434 1.70398 D160 -1.82643 -0.00014 0.00000 -0.01583 -0.01582 -1.84224 D161 -1.34937 -0.00008 0.00000 -0.00774 -0.00773 -1.35710 D162 -1.75762 0.00004 0.00000 -0.01560 -0.01557 -1.77320 D163 0.00326 -0.00020 0.00000 -0.01218 -0.01217 -0.00891 D164 2.74169 -0.00009 0.00000 -0.01366 -0.01364 2.72805 D165 2.20807 -0.00008 0.00000 -0.00770 -0.00771 2.20036 D166 1.79981 0.00004 0.00000 -0.01556 -0.01554 1.78426 D167 -2.72250 -0.00020 0.00000 -0.01214 -0.01214 -2.73464 D168 0.01594 -0.00010 0.00000 -0.01362 -0.01361 0.00232 D169 1.82992 -0.00003 0.00000 0.00838 0.00838 1.83830 D170 -1.30779 0.00000 0.00000 0.00995 0.00996 -1.29784 D171 0.75693 0.00012 0.00000 0.00603 0.00604 0.76297 D172 -2.38078 0.00015 0.00000 0.00760 0.00761 -2.37317 D173 1.41695 -0.00013 0.00000 0.00802 0.00803 1.42498 D174 -1.72076 -0.00009 0.00000 0.00959 0.00960 -1.71116 D175 2.21342 0.00006 0.00000 0.00973 0.00968 2.22310 D176 -0.92429 0.00010 0.00000 0.01130 0.01125 -0.91304 D177 -0.09226 0.00023 0.00000 0.00959 0.00960 -0.08266 D178 3.05321 0.00026 0.00000 0.01116 0.01117 3.06438 D179 -2.86231 0.00012 0.00000 0.00956 0.00956 -2.85275 D180 0.28316 0.00015 0.00000 0.01113 0.01114 0.29429 D181 0.15124 -0.00025 0.00000 -0.00316 -0.00317 0.14807 D182 -2.99381 -0.00028 0.00000 -0.00456 -0.00456 -2.99837 Item Value Threshold Converged? Maximum Force 0.013552 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.062944 0.001800 NO RMS Displacement 0.008960 0.001200 NO Predicted change in Energy=-3.644795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.786178 -0.267093 -0.388049 2 6 0 -0.343747 0.126062 -0.118218 3 6 0 -1.972554 2.283925 -0.429592 4 6 0 -2.716805 0.969858 -0.580544 5 1 0 -1.789908 -0.853266 -1.301062 6 1 0 -2.155521 -0.912723 0.397462 7 1 0 -3.133246 0.948810 -1.582214 8 1 0 -3.556977 0.931699 0.100185 9 6 0 0.171403 1.274175 -0.660085 10 1 0 1.233463 1.394666 -0.744687 11 6 0 -0.665075 2.381395 -0.818347 12 1 0 -0.234810 3.343009 -1.017407 13 1 0 -2.568955 3.175548 -0.384046 14 1 0 0.321216 -0.667579 0.166894 15 6 0 -0.855894 3.249754 1.889840 16 6 0 -1.648976 2.006503 1.746221 17 6 0 -0.804830 0.940219 1.916785 18 6 0 0.557847 1.465234 2.162715 19 8 0 0.473215 2.848840 2.016472 20 1 0 -2.703661 2.016797 1.893333 21 1 0 -1.064939 -0.046837 2.220662 22 8 0 -1.182330 4.394000 1.892116 23 8 0 1.576266 0.913095 2.428867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519207 0.000000 3 C 2.558155 2.721460 0.000000 4 C 1.559862 2.560692 1.517718 0.000000 5 H 1.084991 2.109404 3.261102 2.168425 0.000000 6 H 1.081795 2.151169 3.306970 2.194458 1.738445 7 H 2.172336 3.255995 2.111462 1.084993 2.265189 8 H 2.193446 3.319880 2.149319 1.082006 2.876131 9 C 2.506319 1.370096 2.381024 2.905285 2.963714 10 H 3.465093 2.118823 3.341948 3.976433 3.808349 11 C 2.908010 2.383267 1.367528 2.501716 3.458511 12 H 3.979406 3.342029 2.118240 3.461646 4.484141 13 H 3.530515 3.784387 1.073667 2.219356 4.204662 14 H 2.215731 1.073932 3.785307 3.531209 2.578027 15 C 4.292135 3.748606 2.749458 3.842358 5.281005 16 C 3.121406 2.952256 2.217167 2.762015 4.181396 17 C 2.780811 2.239796 2.945269 3.145342 3.813333 18 C 3.873217 2.794443 3.713925 4.300490 4.783843 19 O 4.538241 3.554976 3.504875 4.522311 5.461992 20 H 3.355985 3.631861 2.449868 2.686321 4.390486 21 H 2.715524 2.453645 3.644182 3.407210 3.684894 22 O 5.223943 4.791656 3.235305 4.493708 6.172467 23 O 4.542454 3.285348 4.758580 5.243113 5.325742 6 7 8 9 10 6 H 0.000000 7 H 2.887970 0.000000 8 H 2.335454 1.735024 0.000000 9 C 3.363852 3.446286 3.820486 0.000000 10 H 4.256026 4.468600 4.886355 1.072216 0.000000 11 C 3.814555 2.954261 3.362799 1.396667 2.140913 12 H 4.878754 3.801595 4.254435 2.138402 2.454840 13 H 4.182779 2.590829 2.499105 3.346786 4.214260 14 H 2.499497 4.195879 4.195536 2.115832 2.432288 15 C 4.608952 4.747192 3.983980 3.385317 3.840247 16 C 3.255398 3.794766 2.739544 3.104898 3.858423 17 C 2.750655 4.202926 3.297638 2.775755 3.382986 18 C 4.016611 5.283498 4.633623 2.855528 2.985703 19 O 4.866293 5.437575 4.856958 3.120036 3.211947 20 H 3.334693 3.661225 2.262955 3.916302 4.779869 21 H 2.294163 4.441967 3.415290 3.401811 4.019189 22 O 5.598428 5.267483 4.564810 4.252015 4.667418 23 O 4.624548 6.186238 5.636780 3.412571 3.228137 11 12 13 14 15 11 C 0.000000 12 H 1.072126 0.000000 13 H 2.108093 2.424340 0.000000 14 H 3.352568 4.218595 4.840067 0.000000 15 C 2.850391 2.974311 2.847919 4.438426 0.000000 16 C 2.772294 3.379905 2.598281 3.677859 1.481648 17 C 3.094748 3.835075 3.660963 2.629660 2.310257 18 C 3.349868 3.777237 4.380417 2.930560 2.292954 19 O 3.090374 3.154350 3.888962 3.976084 1.394022 20 H 3.412033 4.040603 2.558770 4.397311 2.221360 21 H 3.910470 4.760805 4.407985 2.554351 3.319738 22 O 3.415368 3.235383 2.930575 5.554874 1.189901 23 O 4.209977 4.589257 5.496729 3.031534 3.415542 16 17 18 19 20 16 C 0.000000 17 C 1.370633 0.000000 18 C 2.310088 1.480882 0.000000 19 O 2.299188 2.299168 1.393885 0.000000 20 H 1.064945 2.182918 3.318769 3.286336 0.000000 21 H 2.186869 1.065025 2.218818 3.285203 2.655399 22 O 2.437045 3.474438 3.417472 2.267998 2.822329 23 O 3.473288 2.435689 1.188642 2.265811 4.452272 21 22 23 21 H 0.000000 22 O 4.454521 0.000000 23 O 2.817940 4.473774 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 -2.380807 0.754724 -0.544528 2 6 0 -1.276811 1.367532 0.300250 3 6 0 -1.231438 -1.353283 0.338316 4 6 0 -2.363234 -0.804681 -0.511121 5 1 0 -3.323623 1.102891 -0.135772 6 1 0 -2.327797 1.122226 -1.560605 7 1 0 -3.292338 -1.161370 -0.078978 8 1 0 -2.315727 -1.212693 -1.512123 9 6 0 -0.833834 0.726504 1.427200 10 1 0 -0.306494 1.276410 2.181630 11 6 0 -0.809839 -0.669840 1.445245 12 1 0 -0.258359 -1.177775 2.211616 13 1 0 -1.050848 -2.410049 0.280066 14 1 0 -1.139545 2.428671 0.208220 15 6 0 1.452710 -1.148417 -0.221059 16 6 0 0.337171 -0.684214 -1.078596 17 6 0 0.346130 0.686375 -1.084949 18 6 0 1.459255 1.144527 -0.222359 19 8 0 2.002901 -0.003097 0.352379 20 1 0 -0.076901 -1.324237 -1.822252 21 1 0 -0.059048 1.331092 -1.829562 22 8 0 1.862522 -2.240980 0.011806 23 8 0 1.878935 2.232761 0.006737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2372491 0.8953257 0.6732140 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 824.9772105983 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) = -605.610224405 A.U. after 13 cycles Convg = 0.3099D-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 0.000176995 0.000055098 0.000094622 2 6 -0.001522555 0.000270873 -0.000360955 3 6 -0.002695631 -0.000410968 -0.000461926 4 6 -0.001392892 -0.000119554 0.000717751 5 1 0.000316427 0.000135856 -0.000081260 6 1 -0.000175851 -0.000074148 -0.000197181 7 1 0.001102355 0.000098766 -0.000430052 8 1 0.000102535 -0.000290110 -0.000091024 9 6 0.000409928 -0.000647840 -0.000114179 10 1 -0.000035546 0.000472521 0.000084159 11 6 0.003119603 0.000047270 -0.000882532 12 1 0.000134576 0.000014850 -0.000057168 13 1 -0.000688790 -0.000065790 0.000010737 14 1 0.000404374 0.000349009 0.000160129 15 6 0.001012226 -0.003140911 -0.000363195 16 6 0.001386828 -0.000251064 0.001480212 17 6 -0.000287772 0.000186221 -0.000677329 18 6 -0.004417124 0.002052240 -0.000896160 19 8 -0.000575660 0.000343837 0.000064040 20 1 0.000122652 0.000227529 0.000411895 21 1 -0.000416004 0.000343318 0.000395180 22 8 -0.001090941 0.003370624 0.000151024 23 8 0.005010268 -0.002967629 0.001043214 ------------------------------------------------------------------- Cartesian Forces: Max 0.005010268 RMS 0.001294157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005904843 RMS 0.000439487 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 15 16 17 18 19 21 22 29 31 35 36 38 47 48 49 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 --- -0.03202 -0.00087 0.00068 0.00461 0.00618 Eigenvalues --- 0.00662 0.00762 0.00772 0.00998 0.01094 Eigenvalues --- 0.01202 0.01389 0.01527 0.01667 0.01891 Eigenvalues --- 0.01969 0.02044 0.02332 0.02401 0.02479 Eigenvalues --- 0.02575 0.02790 0.03156 0.03170 0.03502 Eigenvalues --- 0.03603 0.03842 0.03931 0.05017 0.06162 Eigenvalues --- 0.06396 0.06706 0.06942 0.08621 0.09802 Eigenvalues --- 0.11767 0.12771 0.13959 0.14402 0.16736 Eigenvalues --- 0.18942 0.20592 0.21510 0.22858 0.24759 Eigenvalues --- 0.26116 0.26440 0.27205 0.28091 0.28510 Eigenvalues --- 0.29740 0.30037 0.30141 0.32818 0.37523 Eigenvalues --- 0.39886 0.40216 0.40488 0.40588 0.40667 Eigenvalues --- 0.42413 0.80622 0.88044 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.32272 -0.31091 -0.22683 -0.22214 -0.21192 R7 R15 R9 R22 R18 1 -0.20578 -0.17341 -0.16754 -0.13337 -0.13066 RFO step: Lambda0=5.675642458D-07 Lambda=-9.00378687D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.971 Iteration 1 RMS(Cart)= 0.02716769 RMS(Int)= 0.00477944 Iteration 2 RMS(Cart)= 0.00205562 RMS(Int)= 0.00085560 Iteration 3 RMS(Cart)= 0.00002555 RMS(Int)= 0.00085520 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00085520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87088 -0.00028 0.00000 0.00188 0.00195 2.87284 R2 2.94771 -0.00010 0.00000 0.00422 0.00495 2.95266 R3 2.05034 -0.00001 0.00000 -0.00020 -0.00020 2.05014 R4 2.04430 -0.00004 0.00000 -0.00035 -0.00035 2.04394 R5 2.58911 0.00009 0.00000 0.00107 0.00139 2.59050 R6 2.02944 0.00003 0.00000 -0.00128 -0.00098 2.02845 R7 5.57896 0.00003 0.00000 -0.00617 -0.00792 5.57104 R8 4.23260 0.00003 0.00000 -0.00837 -0.00874 4.22386 R9 4.63672 0.00003 0.00000 0.02657 0.02683 4.66354 R10 2.86807 -0.00027 0.00000 0.00260 0.00344 2.87151 R11 2.58425 0.00241 0.00000 -0.00448 -0.00389 2.58036 R12 2.02894 0.00015 0.00000 -0.00053 -0.00051 2.02843 R13 4.18984 0.00038 0.00000 0.01162 0.01144 4.20128 R14 5.56575 0.00005 0.00000 0.01109 0.01023 5.57598 R15 4.62958 0.00024 0.00000 -0.01310 -0.01275 4.61683 R16 2.05034 -0.00003 0.00000 -0.00030 -0.00030 2.05004 R17 2.04469 -0.00006 0.00000 -0.00167 -0.00125 2.04344 R18 5.21945 0.00019 0.00000 0.09659 0.09593 5.31538 R19 5.17699 0.00023 0.00000 0.22531 0.22540 5.40239 R20 2.02619 0.00001 0.00000 -0.00012 -0.00012 2.02607 R21 2.63932 -0.00057 0.00000 0.00199 0.00239 2.64171 R22 5.24542 0.00041 0.00000 0.00939 0.00892 5.25434 R23 2.02602 0.00008 0.00000 -0.00012 -0.00012 2.02590 R24 4.91004 0.00035 0.00000 0.00883 0.01008 4.92012 R25 4.96934 -0.00010 0.00000 -0.03079 -0.03071 4.93863 R26 2.79991 -0.00005 0.00000 -0.00067 -0.00063 2.79928 R27 2.63432 -0.00012 0.00000 -0.00053 -0.00055 2.63377 R28 2.24859 0.00354 0.00000 -0.00508 -0.00508 2.24351 R29 2.59012 -0.00023 0.00000 0.00030 0.00022 2.59034 R30 2.01245 -0.00009 0.00000 0.00279 0.00418 2.01663 R31 2.79846 0.00003 0.00000 -0.00294 -0.00295 2.79551 R32 2.01261 -0.00018 0.00000 -0.00062 -0.00021 2.01240 R33 2.63406 0.00047 0.00000 -0.00211 -0.00216 2.63190 R34 2.24621 0.00590 0.00000 -0.00468 -0.00468 2.24153 A1 1.96401 0.00007 0.00000 -0.00131 -0.00079 1.96322 A2 1.86768 -0.00022 0.00000 0.00101 0.00074 1.86841 A3 1.92799 0.00015 0.00000 0.00126 0.00118 1.92917 A4 1.89919 0.00014 0.00000 -0.00715 -0.00729 1.89190 A5 1.93819 -0.00017 0.00000 0.00594 0.00575 1.94393 A6 1.86233 0.00003 0.00000 -0.00008 0.00004 1.86236 A7 2.09857 0.00027 0.00000 0.00020 0.00025 2.09882 A8 2.03063 0.00008 0.00000 0.00585 0.00608 2.03671 A9 1.42754 0.00004 0.00000 0.01659 0.01635 1.44389 A10 1.63082 0.00002 0.00000 -0.00344 -0.00381 1.62701 A11 1.44244 -0.00002 0.00000 -0.02054 -0.02050 1.42194 A12 2.08456 -0.00038 0.00000 -0.00266 -0.00283 2.08173 A13 1.45277 0.00030 0.00000 -0.01143 -0.01139 1.44138 A14 2.14905 0.00010 0.00000 0.00767 0.00698 2.15603 A15 2.18560 -0.00014 0.00000 -0.01312 -0.01344 2.17216 A16 1.44734 0.00003 0.00000 0.00635 0.00677 1.45411 A17 0.81337 -0.00013 0.00000 -0.00122 -0.00096 0.81240 A18 2.09703 -0.00013 0.00000 -0.00730 -0.00714 2.08989 A19 2.03850 0.00005 0.00000 -0.00072 -0.00092 2.03758 A20 1.44915 -0.00001 0.00000 0.00963 0.00984 1.45899 A21 1.42383 0.00010 0.00000 0.05573 0.05581 1.47964 A22 2.07597 0.00012 0.00000 0.00249 0.00245 2.07842 A23 1.71970 -0.00007 0.00000 -0.02179 -0.02250 1.69721 A24 1.45043 -0.00006 0.00000 0.00083 0.00054 1.45097 A25 2.16837 -0.00012 0.00000 -0.02158 -0.02278 2.14559 A26 2.17160 -0.00007 0.00000 0.00030 0.00046 2.17206 A27 1.45510 -0.00005 0.00000 -0.02021 -0.01939 1.43571 A28 0.81371 -0.00006 0.00000 0.00033 0.00066 0.81437 A29 1.96248 0.00003 0.00000 -0.00147 -0.00256 1.95992 A30 1.90449 0.00008 0.00000 -0.02365 -0.02869 1.87580 A31 1.93656 -0.00010 0.00000 0.01213 0.01232 1.94887 A32 1.53380 -0.00004 0.00000 -0.01758 -0.01824 1.51556 A33 1.87217 -0.00019 0.00000 -0.02322 -0.02079 1.85138 A34 1.92702 0.00010 0.00000 0.01426 0.01462 1.94163 A35 1.85678 0.00008 0.00000 0.02132 0.02372 1.88050 A36 2.77455 -0.00010 0.00000 -0.01483 -0.02200 2.75255 A37 2.09187 0.00024 0.00000 -0.00017 -0.00012 2.09175 A38 2.07595 0.00015 0.00000 -0.00054 -0.00090 2.07505 A39 2.08887 -0.00038 0.00000 -0.00180 -0.00161 2.08726 A40 2.02099 0.00005 0.00000 -0.00327 -0.00313 2.01786 A41 1.56073 0.00025 0.00000 0.00054 0.00009 1.56082 A42 2.07590 -0.00044 0.00000 0.00017 0.00037 2.07627 A43 2.09487 0.00032 0.00000 0.00028 0.00024 2.09511 A44 2.08487 0.00010 0.00000 -0.00079 -0.00094 2.08393 A45 1.85233 -0.00008 0.00000 -0.00188 -0.00190 1.85043 A46 2.29194 -0.00008 0.00000 0.00144 0.00143 2.29338 A47 2.13880 0.00016 0.00000 0.00056 0.00056 2.13936 A48 1.07523 -0.00004 0.00000 0.00008 0.00053 1.07576 A49 0.92711 -0.00006 0.00000 -0.00649 -0.00607 0.92104 A50 1.24356 -0.00011 0.00000 -0.01386 -0.01384 1.22972 A51 1.49607 -0.00004 0.00000 -0.00065 -0.00037 1.49570 A52 1.93803 0.00006 0.00000 -0.03330 -0.03316 1.90486 A53 2.13087 0.00005 0.00000 0.02876 0.02854 2.15941 A54 0.87344 -0.00009 0.00000 -0.02933 -0.02942 0.84403 A55 1.63910 0.00007 0.00000 0.00948 0.00991 1.64901 A56 0.85171 -0.00006 0.00000 -0.01039 -0.01035 0.84136 A57 2.21872 -0.00002 0.00000 -0.00555 -0.00604 2.21267 A58 1.62178 -0.00007 0.00000 -0.02234 -0.02189 1.59988 A59 1.30478 0.00009 0.00000 0.02247 0.02231 1.32709 A60 0.97315 -0.00005 0.00000 -0.02687 -0.02673 0.94643 A61 2.43448 0.00000 0.00000 0.00355 0.00214 2.43662 A62 1.77062 -0.00011 0.00000 -0.03081 -0.03052 1.74010 A63 0.92359 0.00013 0.00000 0.03654 0.03663 0.96021 A64 1.46204 0.00005 0.00000 0.02795 0.02854 1.49059 A65 2.30516 -0.00006 0.00000 0.00148 0.00021 2.30537 A66 1.32662 -0.00007 0.00000 -0.03006 -0.02971 1.29692 A67 1.88710 0.00008 0.00000 -0.00009 -0.00015 1.88695 A68 2.10437 -0.00014 0.00000 -0.00011 -0.00009 2.10428 A69 2.21464 0.00007 0.00000 0.00265 0.00263 2.21728 A70 1.07428 -0.00002 0.00000 -0.00139 -0.00108 1.07320 A71 1.66125 -0.00003 0.00000 -0.02654 -0.02625 1.63500 A72 0.85658 0.00017 0.00000 -0.00214 -0.00179 0.85479 A73 1.48929 0.00000 0.00000 0.00188 0.00221 1.49149 A74 1.91281 0.00023 0.00000 0.01945 0.01956 1.93237 A75 2.15712 -0.00016 0.00000 -0.02429 -0.02451 2.13261 A76 0.80265 -0.00010 0.00000 0.00061 0.00068 0.80333 A77 1.57828 0.00023 0.00000 -0.01800 -0.01835 1.55993 A78 1.35706 -0.00004 0.00000 -0.00772 -0.00724 1.34982 A79 2.05136 0.00000 0.00000 0.02011 0.01996 2.07132 A80 2.28705 0.00011 0.00000 0.00349 0.00206 2.28911 A81 1.50399 -0.00014 0.00000 -0.04214 -0.04198 1.46201 A82 1.29512 0.00010 0.00000 0.03227 0.03286 1.32798 A83 1.88765 0.00021 0.00000 0.00002 -0.00005 1.88761 A84 2.22193 -0.00019 0.00000 -0.00371 -0.00365 2.21828 A85 2.10125 -0.00006 0.00000 0.00525 0.00529 2.10654 A86 1.85315 -0.00035 0.00000 -0.00135 -0.00142 1.85173 A87 2.29282 -0.00008 0.00000 0.00239 0.00243 2.29525 A88 2.13720 0.00043 0.00000 -0.00105 -0.00101 2.13619 A89 1.93146 0.00015 0.00000 0.00060 0.00054 1.93200 D1 -0.54605 -0.00027 0.00000 0.02063 0.02098 -0.52507 D2 2.98925 -0.00010 0.00000 0.01202 0.01198 3.00123 D3 0.80109 0.00003 0.00000 0.01743 0.01766 0.81875 D4 1.21413 -0.00003 0.00000 0.02766 0.02762 1.24175 D5 1.62234 -0.00010 0.00000 0.01708 0.01678 1.63912 D6 1.53918 -0.00020 0.00000 0.01172 0.01204 1.55122 D7 -1.20871 -0.00002 0.00000 0.00310 0.00304 -1.20567 D8 2.88632 0.00010 0.00000 0.00852 0.00871 2.89504 D9 -2.98383 0.00004 0.00000 0.01874 0.01868 -2.96515 D10 -2.57561 -0.00002 0.00000 0.00816 0.00783 -2.56778 D11 -2.72319 -0.00021 0.00000 0.01285 0.01311 -2.71007 D12 0.81211 -0.00004 0.00000 0.00423 0.00411 0.81622 D13 -1.37604 0.00009 0.00000 0.00965 0.00978 -1.36626 D14 -0.96301 0.00003 0.00000 0.01987 0.01975 -0.94326 D15 -0.55479 -0.00004 0.00000 0.00929 0.00891 -0.54589 D16 -0.01782 0.00004 0.00000 -0.03797 -0.03824 -0.05606 D17 2.05715 -0.00013 0.00000 -0.08357 -0.08362 1.97353 D18 -2.18569 -0.00004 0.00000 -0.06482 -0.06519 -2.25088 D19 -0.86368 -0.00001 0.00000 -0.00038 -0.00028 -0.86396 D20 -2.08464 0.00018 0.00000 -0.03373 -0.03393 -2.11856 D21 -0.00967 0.00001 0.00000 -0.07933 -0.07931 -0.08897 D22 2.03068 0.00010 0.00000 -0.06058 -0.06087 1.96981 D23 -2.93049 0.00013 0.00000 0.00386 0.00403 -2.92646 D24 2.15371 0.00015 0.00000 -0.03274 -0.03285 2.12085 D25 -2.05451 -0.00001 0.00000 -0.07834 -0.07823 -2.13274 D26 -0.01416 0.00007 0.00000 -0.05959 -0.05980 -0.07396 D27 1.30785 0.00011 0.00000 0.00485 0.00511 1.31296 D28 -2.79545 0.00003 0.00000 -0.00628 -0.00665 -2.80210 D29 0.59209 0.00007 0.00000 0.00546 0.00527 0.59737 D30 -0.05963 -0.00004 0.00000 0.00452 0.00459 -0.05503 D31 -2.95527 0.00000 0.00000 0.01627 0.01652 -2.93875 D32 2.15470 -0.00013 0.00000 -0.01874 -0.01884 2.13586 D33 -0.74094 -0.00009 0.00000 -0.00700 -0.00692 -0.74786 D34 1.71197 -0.00022 0.00000 0.01671 0.01677 1.72874 D35 -1.18367 -0.00019 0.00000 0.02845 0.02869 -1.15498 D36 -1.15915 0.00010 0.00000 0.01407 0.01428 -1.14488 D37 -0.48739 0.00001 0.00000 -0.00277 -0.00276 -0.49016 D38 -0.21624 0.00005 0.00000 -0.01343 -0.01344 -0.22968 D39 -1.17995 0.00011 0.00000 0.01698 0.01719 -1.16276 D40 -2.60481 0.00008 0.00000 -0.01733 -0.01735 -2.62216 D41 0.05127 -0.00002 0.00000 -0.02874 -0.02908 0.02219 D42 0.96964 0.00030 0.00000 0.01326 0.01346 0.98310 D43 1.64140 0.00021 0.00000 -0.00359 -0.00357 1.63783 D44 1.91256 0.00025 0.00000 -0.01424 -0.01426 1.89830 D45 0.94885 0.00030 0.00000 0.01617 0.01638 0.96522 D46 -0.47601 0.00027 0.00000 -0.01815 -0.01816 -0.49417 D47 2.18007 0.00017 0.00000 -0.02956 -0.02989 2.15017 D48 3.08976 0.00000 0.00000 -0.00256 -0.00215 3.08761 D49 -2.52166 -0.00009 0.00000 -0.01941 -0.01919 -2.54086 D50 -2.25051 -0.00005 0.00000 -0.03006 -0.02988 -2.28038 D51 3.06897 0.00001 0.00000 0.00035 0.00076 3.06973 D52 1.64411 -0.00002 0.00000 -0.03397 -0.03378 1.61033 D53 -1.98300 -0.00012 0.00000 -0.04538 -0.04551 -2.02851 D54 -2.68834 0.00015 0.00000 0.05790 0.05784 -2.63050 D55 -2.01658 0.00006 0.00000 0.04105 0.04080 -1.97578 D56 -1.74543 0.00010 0.00000 0.03040 0.03012 -1.71531 D57 -2.70913 0.00016 0.00000 0.06081 0.06075 -2.64838 D58 2.14919 0.00013 0.00000 0.02649 0.02621 2.17541 D59 -1.47792 0.00003 0.00000 0.01508 0.01449 -1.46343 D60 -1.13399 0.00007 0.00000 -0.00350 -0.00320 -1.13719 D61 -3.04519 -0.00021 0.00000 -0.04023 -0.04015 -3.08535 D62 0.57533 -0.00007 0.00000 0.03722 0.03706 0.61239 D63 -1.51847 -0.00006 0.00000 0.08255 0.08664 -1.43183 D64 2.74847 -0.00010 0.00000 0.06280 0.06268 2.81114 D65 -2.96794 0.00006 0.00000 0.02311 0.02307 -2.94486 D66 1.22145 0.00007 0.00000 0.06845 0.07265 1.29410 D67 -0.79480 0.00002 0.00000 0.04870 0.04869 -0.74612 D68 -0.78296 -0.00002 0.00000 0.02843 0.02867 -0.75429 D69 -2.87676 -0.00002 0.00000 0.07376 0.07824 -2.79851 D70 1.39018 -0.00006 0.00000 0.05401 0.05428 1.44446 D71 -1.60413 0.00004 0.00000 0.03057 0.03125 -1.57288 D72 2.58526 0.00005 0.00000 0.07590 0.08083 2.66609 D73 0.56900 0.00001 0.00000 0.05615 0.05687 0.62587 D74 -0.60018 -0.00001 0.00000 -0.01295 -0.01260 -0.61278 D75 2.79274 0.00006 0.00000 -0.01127 -0.01101 2.78172 D76 2.95160 -0.00013 0.00000 0.00225 0.00255 2.95415 D77 0.06134 -0.00005 0.00000 0.00393 0.00413 0.06547 D78 1.12956 -0.00007 0.00000 0.01581 0.01556 1.14513 D79 -1.76070 0.00001 0.00000 0.01749 0.01715 -1.74355 D80 0.75738 -0.00003 0.00000 0.00079 0.00108 0.75846 D81 -2.13288 0.00004 0.00000 0.00247 0.00267 -2.13022 D82 1.16226 -0.00007 0.00000 0.04411 0.04347 1.20573 D83 -1.72801 0.00001 0.00000 0.04579 0.04506 -1.68295 D84 -0.97766 0.00008 0.00000 -0.01028 -0.01014 -0.98780 D85 -2.52465 0.00016 0.00000 -0.00601 -0.00528 -2.52994 D86 0.97441 0.00013 0.00000 -0.05371 -0.05358 0.92083 D87 1.14316 -0.00004 0.00000 -0.00893 -0.00880 1.13437 D88 1.71100 -0.00002 0.00000 -0.01048 -0.01030 1.70070 D89 1.15958 -0.00004 0.00000 -0.00605 -0.00591 1.15368 D90 2.63003 -0.00021 0.00000 -0.05266 -0.05258 2.57745 D91 -0.01911 -0.00022 0.00000 -0.05675 -0.05637 -0.07549 D92 -0.97975 0.00007 0.00000 0.00087 0.00076 -0.97899 D93 -0.41192 0.00010 0.00000 -0.00068 -0.00074 -0.41266 D94 -0.96333 0.00008 0.00000 0.00375 0.00365 -0.95969 D95 0.50711 -0.00010 0.00000 -0.04287 -0.04303 0.46409 D96 -2.14203 -0.00011 0.00000 -0.04696 -0.04682 -2.18885 D97 -3.08351 -0.00001 0.00000 -0.00291 -0.00280 -3.08631 D98 -2.51568 0.00001 0.00000 -0.00446 -0.00430 -2.51997 D99 -3.06709 -0.00001 0.00000 -0.00003 0.00009 -3.06700 D100 -1.59664 -0.00018 0.00000 -0.04665 -0.04659 -1.64323 D101 2.03740 -0.00019 0.00000 -0.05073 -0.05037 1.98702 D102 2.62639 0.00011 0.00000 0.05873 0.05878 2.68517 D103 -3.08896 0.00013 0.00000 0.05718 0.05728 -3.03168 D104 2.64281 0.00011 0.00000 0.06161 0.06166 2.70448 D105 -2.16993 -0.00007 0.00000 0.01499 0.01499 -2.15494 D106 1.46411 -0.00007 0.00000 0.01090 0.01120 1.47531 D107 0.46873 -0.00004 0.00000 0.00380 0.00369 0.47243 D108 2.60143 0.00006 0.00000 0.02725 0.02754 2.62897 D109 2.03455 0.00002 0.00000 -0.04569 -0.04517 1.98937 D110 0.02010 -0.00001 0.00000 -0.02400 -0.02407 -0.00397 D111 -2.20558 -0.00010 0.00000 -0.03031 -0.02999 -2.23557 D112 -2.05836 0.00013 0.00000 0.24393 0.24181 -1.81656 D113 0.07433 0.00023 0.00000 0.26738 0.26565 0.33999 D114 -0.49255 0.00019 0.00000 0.19444 0.19294 -0.29961 D115 -2.50700 0.00016 0.00000 0.21614 0.21405 -2.29295 D116 1.55051 0.00007 0.00000 0.20982 0.20813 1.75864 D117 -0.00195 0.00008 0.00000 -0.00856 -0.00891 -0.01086 D118 2.88978 0.00003 0.00000 -0.01008 -0.01031 2.87947 D119 -2.89802 0.00002 0.00000 0.00293 0.00277 -2.89525 D120 -0.00629 -0.00002 0.00000 0.00141 0.00136 -0.00492 D121 -0.80921 0.00012 0.00000 -0.00119 -0.00141 -0.81062 D122 2.08252 0.00008 0.00000 -0.00270 -0.00281 2.07971 D123 2.54715 0.00010 0.00000 -0.00311 -0.00301 2.54414 D124 -1.40696 -0.00004 0.00000 0.00495 0.00500 -1.40196 D125 2.17238 0.00000 0.00000 -0.04318 -0.04301 2.12938 D126 0.27879 -0.00016 0.00000 -0.04778 -0.04780 0.23099 D127 -1.78206 -0.00008 0.00000 -0.05068 -0.05098 -1.83305 D128 0.39976 0.00038 0.00000 -0.00035 -0.00028 0.39948 D129 2.72883 0.00024 0.00000 0.00771 0.00774 2.73657 D130 0.02499 0.00028 0.00000 -0.04043 -0.04027 -0.01528 D131 -1.86860 0.00012 0.00000 -0.04502 -0.04507 -1.91367 D132 2.35373 0.00021 0.00000 -0.04793 -0.04825 2.30548 D133 -0.76450 -0.00004 0.00000 0.00056 0.00058 -0.76392 D134 -1.82964 -0.00001 0.00000 -0.00782 -0.00760 -1.83724 D135 -1.79396 0.00000 0.00000 0.03038 0.02980 -1.76416 D136 -2.25525 0.00006 0.00000 0.05932 0.05947 -2.19578 D137 -2.21252 0.00000 0.00000 -0.01518 -0.01441 -2.22693 D138 0.09727 -0.00004 0.00000 -0.00402 -0.00401 0.09327 D139 2.85418 0.00000 0.00000 0.00239 0.00234 2.85652 D140 2.36084 0.00000 0.00000 0.00891 0.00887 2.36971 D141 1.29569 0.00003 0.00000 0.00052 0.00069 1.29638 D142 1.33138 0.00003 0.00000 0.03873 0.03809 1.36947 D143 0.87008 0.00010 0.00000 0.06767 0.06776 0.93784 D144 0.91281 0.00004 0.00000 -0.00683 -0.00612 0.90670 D145 -3.06058 0.00000 0.00000 0.00432 0.00429 -3.05629 D146 -0.30367 0.00004 0.00000 0.01074 0.01063 -0.29304 D147 -0.15329 0.00000 0.00000 -0.01152 -0.01141 -0.16470 D148 3.00279 -0.00003 0.00000 -0.01898 -0.01881 2.98399 D149 0.92466 0.00002 0.00000 0.01409 0.01360 0.93825 D150 0.50856 -0.00001 0.00000 0.05793 0.05802 0.56658 D151 2.27284 0.00004 0.00000 -0.00007 -0.00023 2.27261 D152 -1.27338 -0.00008 0.00000 0.00553 0.00547 -1.26791 D153 1.29474 0.00001 0.00000 0.00292 0.00236 1.29710 D154 0.87865 -0.00003 0.00000 0.04677 0.04678 0.92543 D155 2.64293 0.00002 0.00000 -0.01124 -0.01147 2.63146 D156 -0.90329 -0.00010 0.00000 -0.00564 -0.00577 -0.90906 D157 0.35579 0.00016 0.00000 0.07128 0.07122 0.42701 D158 -0.06031 0.00013 0.00000 0.11512 0.11565 0.05534 D159 1.70398 0.00018 0.00000 0.05712 0.05739 1.76137 D160 -1.84224 0.00006 0.00000 0.06272 0.06310 -1.77915 D161 -1.35710 0.00005 0.00000 0.03090 0.03044 -1.32666 D162 -1.77320 0.00001 0.00000 0.07474 0.07486 -1.69833 D163 -0.00891 0.00006 0.00000 0.01674 0.01661 0.00770 D164 2.72805 -0.00005 0.00000 0.02234 0.02231 2.75037 D165 2.20036 0.00006 0.00000 0.02481 0.02440 2.22477 D166 1.78426 0.00003 0.00000 0.06866 0.06883 1.85309 D167 -2.73464 0.00008 0.00000 0.01065 0.01058 -2.72406 D168 0.00232 -0.00004 0.00000 0.01625 0.01628 0.01860 D169 1.83830 0.00009 0.00000 -0.03306 -0.03338 1.80493 D170 -1.29784 0.00009 0.00000 -0.03232 -0.03263 -1.33047 D171 0.76297 0.00014 0.00000 -0.02041 -0.02013 0.74283 D172 -2.37317 0.00014 0.00000 -0.01967 -0.01939 -2.39256 D173 1.42498 0.00014 0.00000 -0.04564 -0.04568 1.37930 D174 -1.71116 0.00014 0.00000 -0.04490 -0.04494 -1.75610 D175 2.22310 0.00007 0.00000 -0.03590 -0.03632 2.18679 D176 -0.91304 0.00006 0.00000 -0.03516 -0.03557 -0.94861 D177 -0.08266 -0.00004 0.00000 -0.02356 -0.02336 -0.10602 D178 3.06438 -0.00004 0.00000 -0.02283 -0.02261 3.04177 D179 -2.85275 0.00011 0.00000 -0.02636 -0.02628 -2.87903 D180 0.29429 0.00011 0.00000 -0.02562 -0.02553 0.26876 D181 0.14807 0.00002 0.00000 0.02150 0.02131 0.16938 D182 -2.99837 0.00002 0.00000 0.02085 0.02066 -2.97771 Item Value Threshold Converged? Maximum Force 0.005905 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.171210 0.001800 NO RMS Displacement 0.028592 0.001200 NO Predicted change in Energy=-4.619729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777923 -0.272428 -0.376420 2 6 0 -0.341536 0.147960 -0.109589 3 6 0 -2.008853 2.276418 -0.419776 4 6 0 -2.726507 0.949062 -0.598904 5 1 0 -1.771482 -0.870305 -1.281670 6 1 0 -2.139302 -0.912973 0.416667 7 1 0 -3.055150 0.922312 -1.632416 8 1 0 -3.605624 0.891146 0.028077 9 6 0 0.151936 1.305148 -0.654183 10 1 0 1.211531 1.447358 -0.735069 11 6 0 -0.704994 2.399106 -0.806306 12 1 0 -0.291000 3.369286 -0.997806 13 1 0 -2.623449 3.155086 -0.370790 14 1 0 0.341015 -0.626715 0.184035 15 6 0 -0.801508 3.248568 1.871275 16 6 0 -1.633598 2.028335 1.757459 17 6 0 -0.818313 0.939316 1.925705 18 6 0 0.558212 1.426410 2.163008 19 8 0 0.515603 2.806903 1.983706 20 1 0 -2.687598 2.073264 1.918358 21 1 0 -1.108365 -0.039550 2.228584 22 8 0 -1.091729 4.399762 1.869449 23 8 0 1.557636 0.852620 2.443906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520241 0.000000 3 C 2.559654 2.721487 0.000000 4 C 1.562482 2.563061 1.519536 0.000000 5 H 1.084885 2.110779 3.271249 2.165257 0.000000 6 H 1.081609 2.152786 3.299828 2.200765 1.738235 7 H 2.153194 3.206607 2.097340 1.084836 2.232555 8 H 2.204091 3.350455 2.160840 1.081344 2.860459 9 C 2.508039 1.370832 2.380613 2.900912 2.970838 10 H 3.467439 2.119358 3.340303 3.971774 3.816898 11 C 2.910854 2.384360 1.365469 2.496429 3.471659 12 H 3.982354 3.341919 2.116482 3.456632 4.499616 13 H 3.530269 3.783934 1.073399 2.220180 4.214181 14 H 2.220253 1.073411 3.783470 3.536348 2.582687 15 C 4.289864 3.707986 2.766166 3.885245 5.277028 16 C 3.141302 2.948067 2.223221 2.812779 4.202075 17 C 2.772897 2.235170 2.950680 3.164641 3.804014 18 C 3.846072 2.758383 3.739400 4.318032 4.750598 19 O 4.506965 3.490923 3.525765 4.542326 5.423587 20 H 3.405259 3.650119 2.443121 2.757164 4.443427 21 H 2.699738 2.467841 3.631583 3.404471 3.667665 22 O 5.229164 4.749442 3.254268 4.546713 6.177801 23 O 4.510646 3.259407 4.790378 5.255652 5.285019 6 7 8 9 10 6 H 0.000000 7 H 2.899274 0.000000 8 H 2.357106 1.749637 0.000000 9 C 3.364009 3.374746 3.841372 0.000000 10 H 4.257434 4.391523 4.908844 1.072151 0.000000 11 C 3.810875 2.895965 3.373988 1.397932 2.141020 12 H 4.873879 3.745790 4.263842 2.138910 2.453658 13 H 4.171760 2.600643 2.499837 3.347438 4.213799 14 H 2.507595 4.151255 4.231334 2.114345 2.429883 15 C 4.606951 4.771396 4.100961 3.326240 3.753627 16 C 3.271812 3.838665 2.858819 3.086607 3.826877 17 C 2.730052 4.202852 3.372302 2.780475 3.384981 18 C 3.974796 5.264575 4.709774 2.848917 2.970879 19 O 4.831316 5.420176 4.947638 3.057119 3.118400 20 H 3.387228 3.750704 2.411087 3.907803 4.757693 21 H 2.260253 4.429726 3.456114 3.421537 4.046734 22 O 5.606526 5.311379 4.692623 4.182351 4.561273 23 O 4.571036 6.156221 5.700612 3.432044 3.252597 11 12 13 14 15 11 C 0.000000 12 H 1.072060 0.000000 13 H 2.107522 2.424737 0.000000 14 H 3.351194 4.214762 4.837137 0.000000 15 C 2.810755 2.916644 2.890512 4.378351 0.000000 16 C 2.751848 3.345475 2.603615 3.663884 1.481316 17 C 3.099631 3.837933 3.666339 2.613410 2.309954 18 C 3.370260 3.806136 4.419436 2.859866 2.292205 19 O 3.072511 3.139474 3.939356 3.880596 1.393733 20 H 3.385364 3.990910 2.532716 4.412511 2.222811 21 H 3.914116 4.764225 4.388384 2.574033 3.321678 22 O 3.363311 3.150270 2.985642 5.491707 1.187215 23 O 4.251469 4.647197 5.541239 2.962367 3.410870 16 17 18 19 20 16 C 0.000000 17 C 1.370751 0.000000 18 C 2.308856 1.479322 0.000000 19 O 2.297046 2.295774 1.392740 0.000000 20 H 1.067156 2.186348 3.318667 3.286791 0.000000 21 H 2.184943 1.064915 2.220544 3.286264 2.655973 22 O 2.435124 3.471686 3.413108 2.265783 2.821663 23 O 3.469509 2.433348 1.186165 2.262043 4.448391 21 22 23 21 H 0.000000 22 O 4.453846 0.000000 23 O 2.819556 4.464454 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 -2.355113 0.831302 -0.507726 2 6 0 -1.221732 1.364483 0.353841 3 6 0 -1.276652 -1.355217 0.271943 4 6 0 -2.413838 -0.730038 -0.518595 5 1 0 -3.280639 1.205817 -0.083325 6 1 0 -2.289167 1.230381 -1.510854 7 1 0 -3.327963 -1.025175 -0.014471 8 1 0 -2.452076 -1.121039 -1.526048 9 6 0 -0.794577 0.657698 1.447995 10 1 0 -0.235987 1.152298 2.217966 11 6 0 -0.817627 -0.739248 1.400829 12 1 0 -0.271746 -1.299656 2.133816 13 1 0 -1.135953 -2.413564 0.161077 14 1 0 -1.034724 2.420363 0.305281 15 6 0 1.437018 -1.154387 -0.225386 16 6 0 0.338577 -0.674136 -1.095492 17 6 0 0.353909 0.696481 -1.083904 18 6 0 1.467620 1.137595 -0.215884 19 8 0 1.984042 -0.017326 0.366517 20 1 0 -0.070300 -1.306066 -1.852001 21 1 0 -0.053311 1.349658 -1.819822 22 8 0 1.840644 -2.248324 -0.002076 23 8 0 1.906109 2.215624 0.013392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2420360 0.8969897 0.6739506 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 825.7372810587 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) = -605.609825732 A.U. after 13 cycles Convg = 0.5487D-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 0.000493688 -0.000260635 0.001021908 2 6 -0.002099006 0.000980350 -0.000955979 3 6 -0.004710584 -0.000785142 0.000181325 4 6 0.004589980 0.000040865 -0.001270938 5 1 0.000364174 -0.000169300 0.000199800 6 1 -0.000314748 0.000101852 -0.000096168 7 1 -0.002856770 0.000969911 0.000945434 8 1 0.000329755 -0.000121402 0.000173872 9 6 -0.000391447 -0.000605413 0.000083062 10 1 -0.000067401 0.000428055 -0.000183106 11 6 0.006202458 -0.000618703 -0.001811889 12 1 0.000197675 0.000068974 -0.000107446 13 1 -0.000515815 0.000280573 0.000078601 14 1 0.000148516 -0.000517514 -0.000251240 15 6 0.001818469 -0.007721079 0.000697294 16 6 -0.002679010 -0.001984561 0.000523233 17 6 -0.000564315 0.001513000 -0.000585951 18 6 -0.008031700 0.003899673 -0.001789267 19 8 -0.000424133 0.002119137 0.000655054 20 1 0.001374390 -0.000266650 0.000319199 21 1 0.000029743 0.000377037 0.000495371 22 8 -0.002294656 0.008409676 -0.000411034 23 8 0.009400737 -0.006138705 0.002088865 ------------------------------------------------------------------- Cartesian Forces: Max 0.009400737 RMS 0.002643195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011384933 RMS 0.000906876 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 17 18 19 21 22 29 30 31 35 36 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 --- -0.03171 0.00027 0.00214 0.00421 0.00599 Eigenvalues --- 0.00678 0.00760 0.00770 0.00978 0.01091 Eigenvalues --- 0.01202 0.01376 0.01518 0.01645 0.01880 Eigenvalues --- 0.01967 0.02041 0.02339 0.02389 0.02468 Eigenvalues --- 0.02590 0.02784 0.03150 0.03161 0.03493 Eigenvalues --- 0.03585 0.03806 0.03904 0.04703 0.06013 Eigenvalues --- 0.06154 0.06689 0.06861 0.08587 0.09665 Eigenvalues --- 0.11718 0.12746 0.13870 0.14379 0.16647 Eigenvalues --- 0.18848 0.20516 0.21477 0.22804 0.24722 Eigenvalues --- 0.25965 0.26364 0.27102 0.27981 0.28374 Eigenvalues --- 0.29564 0.29932 0.29998 0.32957 0.37412 Eigenvalues --- 0.39884 0.40214 0.40489 0.40587 0.40665 Eigenvalues --- 0.42188 0.80882 0.88684 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.32628 -0.31102 -0.22632 -0.22232 -0.21359 R7 R15 R9 R22 R18 1 -0.20939 -0.17431 -0.17050 -0.13584 -0.13166 RFO step: Lambda0=6.546334935D-07 Lambda=-9.62974368D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01747920 RMS(Int)= 0.00062683 Iteration 2 RMS(Cart)= 0.00035972 RMS(Int)= 0.00031839 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00031839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87284 -0.00077 0.00000 -0.00597 -0.00574 2.86710 R2 2.95266 0.00009 0.00000 -0.00329 -0.00297 2.94969 R3 2.05014 -0.00007 0.00000 0.00009 0.00009 2.05023 R4 2.04394 -0.00003 0.00000 0.00012 0.00012 2.04406 R5 2.59050 0.00003 0.00000 -0.00005 0.00014 2.59064 R6 2.02845 0.00019 0.00000 0.00153 0.00167 2.03012 R7 5.57104 0.00010 0.00000 -0.00225 -0.00324 5.56780 R8 4.22386 0.00016 0.00000 -0.01656 -0.01677 4.20709 R9 4.66354 -0.00002 0.00000 -0.01782 -0.01754 4.64600 R10 2.87151 -0.00081 0.00000 -0.00529 -0.00474 2.86676 R11 2.58036 0.00435 0.00000 0.01241 0.01255 2.59291 R12 2.02843 0.00042 0.00000 0.00165 0.00166 2.03009 R13 4.20128 0.00046 0.00000 0.03131 0.03114 4.23242 R14 5.57598 -0.00014 0.00000 0.01226 0.01180 5.58778 R15 4.61683 0.00007 0.00000 0.05364 0.05365 4.67048 R16 2.05004 -0.00006 0.00000 0.00033 0.00033 2.05037 R17 2.04344 -0.00007 0.00000 -0.00008 0.00031 2.04375 R18 5.31538 -0.00027 0.00000 -0.02303 -0.02326 5.29212 R19 5.40239 -0.00040 0.00000 -0.08201 -0.08180 5.32058 R20 2.02607 0.00000 0.00000 0.00008 0.00008 2.02615 R21 2.64171 -0.00152 0.00000 -0.00411 -0.00395 2.63776 R22 5.25434 0.00078 0.00000 -0.01612 -0.01638 5.23796 R23 2.02590 0.00016 0.00000 0.00024 0.00024 2.02614 R24 4.92012 0.00039 0.00000 0.02898 0.02945 4.94957 R25 4.93863 0.00021 0.00000 -0.01040 -0.01034 4.92829 R26 2.79928 0.00052 0.00000 -0.00202 -0.00208 2.79720 R27 2.63377 0.00024 0.00000 0.00161 0.00171 2.63549 R28 2.24351 0.00872 0.00000 0.01112 0.01112 2.25463 R29 2.59034 -0.00040 0.00000 -0.00126 -0.00131 2.58904 R30 2.01663 -0.00115 0.00000 -0.00625 -0.00569 2.01094 R31 2.79551 0.00070 0.00000 0.00370 0.00367 2.79919 R32 2.01240 -0.00028 0.00000 0.00049 0.00060 2.01300 R33 2.63190 0.00202 0.00000 0.00439 0.00451 2.63641 R34 2.24153 0.01138 0.00000 0.01291 0.01291 2.25444 A1 1.96322 0.00006 0.00000 -0.00216 -0.00199 1.96123 A2 1.86841 -0.00034 0.00000 -0.00282 -0.00301 1.86540 A3 1.92917 0.00028 0.00000 0.00332 0.00340 1.93256 A4 1.89190 0.00023 0.00000 0.00522 0.00524 1.89715 A5 1.94393 -0.00023 0.00000 -0.00334 -0.00347 1.94046 A6 1.86236 -0.00001 0.00000 -0.00001 0.00003 1.86239 A7 2.09882 0.00050 0.00000 0.00254 0.00253 2.10135 A8 2.03671 -0.00002 0.00000 -0.00346 -0.00338 2.03334 A9 1.44389 -0.00010 0.00000 -0.00441 -0.00450 1.43939 A10 1.62701 -0.00011 0.00000 0.01015 0.01000 1.63701 A11 1.42194 -0.00017 0.00000 0.02059 0.02057 1.44251 A12 2.08173 -0.00053 0.00000 -0.00345 -0.00354 2.07819 A13 1.44138 0.00058 0.00000 0.01400 0.01403 1.45541 A14 2.15603 0.00023 0.00000 -0.00003 -0.00046 2.15557 A15 2.17216 -0.00012 0.00000 0.00248 0.00237 2.17453 A16 1.45411 0.00009 0.00000 -0.01047 -0.01026 1.44385 A17 0.81240 -0.00023 0.00000 0.00005 0.00014 0.81254 A18 2.08989 -0.00024 0.00000 0.00150 0.00153 2.09142 A19 2.03758 0.00003 0.00000 -0.00071 -0.00074 2.03684 A20 1.45899 0.00000 0.00000 -0.00362 -0.00361 1.45538 A21 1.47964 0.00003 0.00000 -0.02996 -0.02989 1.44975 A22 2.07842 0.00027 0.00000 0.00402 0.00395 2.08237 A23 1.69721 0.00005 0.00000 0.00874 0.00839 1.70560 A24 1.45097 -0.00007 0.00000 -0.00663 -0.00671 1.44426 A25 2.14559 -0.00021 0.00000 0.00401 0.00347 2.14906 A26 2.17206 -0.00020 0.00000 -0.00067 -0.00058 2.17148 A27 1.43571 0.00005 0.00000 0.01445 0.01469 1.45039 A28 0.81437 -0.00028 0.00000 -0.00556 -0.00544 0.80893 A29 1.95992 0.00001 0.00000 0.00397 0.00368 1.96360 A30 1.87580 0.00022 0.00000 0.01672 0.01508 1.89088 A31 1.94887 -0.00023 0.00000 -0.01023 -0.01017 1.93870 A32 1.51556 -0.00011 0.00000 0.00209 0.00173 1.51729 A33 1.85138 -0.00010 0.00000 0.00974 0.00993 1.86132 A34 1.94163 0.00020 0.00000 -0.00430 -0.00410 1.93753 A35 1.88050 -0.00010 0.00000 -0.01484 -0.01361 1.86688 A36 2.75255 0.00009 0.00000 0.02172 0.02020 2.77275 A37 2.09175 0.00036 0.00000 0.00295 0.00299 2.09473 A38 2.07505 0.00040 0.00000 0.00031 0.00022 2.07527 A39 2.08726 -0.00073 0.00000 -0.00260 -0.00258 2.08469 A40 2.01786 0.00017 0.00000 -0.00301 -0.00292 2.01494 A41 1.56082 0.00047 0.00000 0.00638 0.00620 1.56702 A42 2.07627 -0.00080 0.00000 -0.00285 -0.00271 2.07356 A43 2.09511 0.00055 0.00000 0.00115 0.00110 2.09621 A44 2.08393 0.00021 0.00000 0.00202 0.00194 2.08586 A45 1.85043 0.00022 0.00000 0.00185 0.00168 1.85211 A46 2.29338 -0.00034 0.00000 -0.00088 -0.00079 2.29258 A47 2.13936 0.00013 0.00000 -0.00096 -0.00088 2.13847 A48 1.07576 -0.00013 0.00000 -0.00294 -0.00266 1.07310 A49 0.92104 -0.00008 0.00000 -0.00017 0.00009 0.92113 A50 1.22972 -0.00011 0.00000 0.00238 0.00262 1.23234 A51 1.49570 -0.00006 0.00000 -0.00518 -0.00495 1.49075 A52 1.90486 0.00028 0.00000 0.02052 0.02056 1.92542 A53 2.15941 -0.00005 0.00000 -0.01724 -0.01734 2.14207 A54 0.84403 -0.00008 0.00000 0.00897 0.00890 0.85293 A55 1.64901 0.00016 0.00000 -0.01110 -0.01089 1.63812 A56 0.84136 -0.00007 0.00000 -0.00058 -0.00055 0.84081 A57 2.21267 0.00003 0.00000 -0.00574 -0.00588 2.20679 A58 1.59988 0.00000 0.00000 0.00890 0.00896 1.60885 A59 1.32709 0.00008 0.00000 -0.00568 -0.00563 1.32146 A60 0.94643 -0.00003 0.00000 0.00608 0.00607 0.95249 A61 2.43662 -0.00001 0.00000 -0.01338 -0.01379 2.42283 A62 1.74010 -0.00001 0.00000 0.01772 0.01786 1.75796 A63 0.96021 0.00008 0.00000 -0.01271 -0.01257 0.94764 A64 1.49059 0.00002 0.00000 -0.02044 -0.02022 1.47037 A65 2.30537 -0.00008 0.00000 -0.01066 -0.01110 2.29427 A66 1.29692 0.00005 0.00000 0.02585 0.02595 1.32286 A67 1.88695 0.00012 0.00000 0.00164 0.00176 1.88872 A68 2.10428 -0.00021 0.00000 0.00022 0.00024 2.10452 A69 2.21728 0.00005 0.00000 -0.00123 -0.00141 2.21587 A70 1.07320 -0.00006 0.00000 -0.00182 -0.00164 1.07156 A71 1.63500 0.00010 0.00000 0.01401 0.01406 1.64906 A72 0.85479 0.00023 0.00000 0.00066 0.00080 0.85559 A73 1.49149 -0.00004 0.00000 -0.00066 -0.00046 1.49104 A74 1.93237 0.00042 0.00000 -0.01680 -0.01684 1.91553 A75 2.13261 -0.00026 0.00000 0.02319 0.02325 2.15586 A76 0.80333 -0.00018 0.00000 0.00171 0.00177 0.80510 A77 1.55993 0.00043 0.00000 0.02027 0.02013 1.58006 A78 1.34982 0.00010 0.00000 -0.00157 -0.00145 1.34837 A79 2.07132 -0.00013 0.00000 -0.00120 -0.00125 2.07006 A80 2.28911 0.00016 0.00000 0.00958 0.00890 2.29801 A81 1.46201 -0.00005 0.00000 0.02342 0.02350 1.48551 A82 1.32798 0.00004 0.00000 -0.01338 -0.01307 1.31491 A83 1.88761 0.00044 0.00000 0.00015 0.00012 1.88773 A84 2.21828 -0.00036 0.00000 -0.00388 -0.00399 2.21429 A85 2.10654 -0.00016 0.00000 -0.00360 -0.00362 2.10293 A86 1.85173 -0.00052 0.00000 -0.00002 -0.00014 1.85159 A87 2.29525 -0.00047 0.00000 -0.00330 -0.00324 2.29201 A88 2.13619 0.00098 0.00000 0.00331 0.00336 2.13955 A89 1.93200 -0.00025 0.00000 -0.00068 -0.00064 1.93136 D1 -0.52507 -0.00028 0.00000 -0.01144 -0.01136 -0.53642 D2 3.00123 0.00001 0.00000 0.00157 0.00152 3.00274 D3 0.81875 0.00021 0.00000 0.00175 0.00182 0.82057 D4 1.24175 0.00009 0.00000 -0.00578 -0.00585 1.23589 D5 1.63912 -0.00001 0.00000 0.00147 0.00130 1.64042 D6 1.55122 -0.00018 0.00000 -0.00809 -0.00801 1.54322 D7 -1.20567 0.00011 0.00000 0.00491 0.00487 -1.20080 D8 2.89504 0.00030 0.00000 0.00509 0.00517 2.90021 D9 -2.96515 0.00019 0.00000 -0.00243 -0.00250 -2.96765 D10 -2.56778 0.00009 0.00000 0.00481 0.00465 -2.56313 D11 -2.71007 -0.00024 0.00000 -0.00797 -0.00791 -2.71798 D12 0.81622 0.00006 0.00000 0.00504 0.00497 0.82119 D13 -1.36626 0.00025 0.00000 0.00521 0.00527 -1.36099 D14 -0.94326 0.00014 0.00000 -0.00231 -0.00241 -0.94567 D15 -0.54589 0.00003 0.00000 0.00493 0.00475 -0.54114 D16 -0.05606 -0.00012 0.00000 0.01441 0.01439 -0.04168 D17 1.97353 -0.00009 0.00000 0.03868 0.03810 2.01163 D18 -2.25088 -0.00021 0.00000 0.02514 0.02497 -2.22590 D19 -0.86396 -0.00030 0.00000 -0.00572 -0.00568 -0.86965 D20 -2.11856 0.00012 0.00000 0.01582 0.01592 -2.10265 D21 -0.08897 0.00014 0.00000 0.04009 0.03963 -0.04934 D22 1.96981 0.00003 0.00000 0.02655 0.02650 1.99631 D23 -2.92646 -0.00006 0.00000 -0.00431 -0.00416 -2.93062 D24 2.12085 0.00013 0.00000 0.01457 0.01469 2.13554 D25 -2.13274 0.00015 0.00000 0.03884 0.03840 -2.09434 D26 -0.07396 0.00003 0.00000 0.02529 0.02527 -0.04869 D27 1.31296 -0.00006 0.00000 -0.00557 -0.00539 1.30757 D28 -2.80210 0.00007 0.00000 0.00568 0.00556 -2.79654 D29 0.59737 0.00007 0.00000 0.00321 0.00319 0.60056 D30 -0.05503 -0.00011 0.00000 -0.00761 -0.00756 -0.06259 D31 -2.93875 -0.00012 0.00000 -0.01008 -0.00993 -2.94868 D32 2.13586 -0.00003 0.00000 0.00281 0.00275 2.13860 D33 -0.74786 -0.00004 0.00000 0.00033 0.00038 -0.74748 D34 1.72874 -0.00024 0.00000 -0.02503 -0.02498 1.70376 D35 -1.15498 -0.00025 0.00000 -0.02750 -0.02735 -1.18233 D36 -1.14488 -0.00005 0.00000 -0.00834 -0.00823 -1.15310 D37 -0.49016 -0.00017 0.00000 -0.00314 -0.00312 -0.49328 D38 -0.22968 -0.00008 0.00000 0.00098 0.00091 -0.22878 D39 -1.16276 -0.00005 0.00000 -0.00795 -0.00791 -1.17067 D40 -2.62216 -0.00002 0.00000 0.01801 0.01808 -2.60408 D41 0.02219 -0.00002 0.00000 0.02662 0.02652 0.04871 D42 0.98310 0.00036 0.00000 -0.00792 -0.00782 0.97528 D43 1.63783 0.00024 0.00000 -0.00272 -0.00272 1.63511 D44 1.89830 0.00032 0.00000 0.00140 0.00132 1.89961 D45 0.96522 0.00035 0.00000 -0.00754 -0.00751 0.95772 D46 -0.49417 0.00038 0.00000 0.01843 0.01848 -0.47569 D47 2.15017 0.00038 0.00000 0.02703 0.02693 2.17710 D48 3.08761 0.00008 0.00000 -0.00148 -0.00138 3.08623 D49 -2.54086 -0.00004 0.00000 0.00372 0.00372 -2.53714 D50 -2.28038 0.00004 0.00000 0.00783 0.00775 -2.27263 D51 3.06973 0.00007 0.00000 -0.00110 -0.00107 3.06866 D52 1.61033 0.00011 0.00000 0.02486 0.02492 1.63525 D53 -2.02851 0.00011 0.00000 0.03347 0.03336 -1.99514 D54 -2.63050 0.00007 0.00000 -0.04086 -0.04082 -2.67132 D55 -1.97578 -0.00005 0.00000 -0.03566 -0.03571 -2.01149 D56 -1.71531 0.00004 0.00000 -0.03154 -0.03168 -1.74699 D57 -2.64838 0.00007 0.00000 -0.04047 -0.04050 -2.68888 D58 2.17541 0.00010 0.00000 -0.01451 -0.01451 2.16089 D59 -1.46343 0.00010 0.00000 -0.00590 -0.00607 -1.46950 D60 -1.13719 0.00003 0.00000 0.00114 0.00115 -1.13604 D61 -3.08535 -0.00041 0.00000 0.02797 0.02803 -3.05731 D62 0.61239 -0.00004 0.00000 -0.01462 -0.01472 0.59767 D63 -1.43183 -0.00025 0.00000 -0.04282 -0.04122 -1.47305 D64 2.81114 -0.00017 0.00000 -0.02855 -0.02860 2.78254 D65 -2.94486 0.00021 0.00000 -0.00141 -0.00151 -2.94638 D66 1.29410 0.00000 0.00000 -0.02961 -0.02801 1.26609 D67 -0.74612 0.00007 0.00000 -0.01534 -0.01539 -0.76151 D68 -0.75429 -0.00001 0.00000 -0.00429 -0.00427 -0.75856 D69 -2.79851 -0.00022 0.00000 -0.03249 -0.03077 -2.82928 D70 1.44446 -0.00015 0.00000 -0.01822 -0.01815 1.42631 D71 -1.57288 0.00027 0.00000 -0.00080 -0.00061 -1.57349 D72 2.66609 0.00006 0.00000 -0.02900 -0.02712 2.63897 D73 0.62587 0.00013 0.00000 -0.01473 -0.01450 0.61137 D74 -0.61278 -0.00004 0.00000 0.00808 0.00818 -0.60460 D75 2.78172 0.00011 0.00000 0.00635 0.00645 2.78817 D76 2.95415 -0.00023 0.00000 -0.00430 -0.00425 2.94990 D77 0.06547 -0.00008 0.00000 -0.00603 -0.00598 0.05949 D78 1.14513 -0.00015 0.00000 -0.01031 -0.01050 1.13462 D79 -1.74355 0.00000 0.00000 -0.01204 -0.01223 -1.75579 D80 0.75846 -0.00003 0.00000 -0.00056 -0.00054 0.75793 D81 -2.13022 0.00013 0.00000 -0.00229 -0.00227 -2.13249 D82 1.20573 -0.00036 0.00000 -0.02991 -0.02997 1.17576 D83 -1.68295 -0.00021 0.00000 -0.03164 -0.03170 -1.71465 D84 -0.98780 0.00027 0.00000 0.00550 0.00564 -0.98216 D85 -2.52994 0.00027 0.00000 0.00413 0.00420 -2.52574 D86 0.92083 0.00052 0.00000 0.03529 0.03547 0.95630 D87 1.13437 0.00000 0.00000 -0.00126 -0.00114 1.13323 D88 1.70070 -0.00001 0.00000 0.00280 0.00293 1.70363 D89 1.15368 -0.00003 0.00000 -0.00219 -0.00203 1.15165 D90 2.57745 -0.00016 0.00000 0.02509 0.02522 2.60266 D91 -0.07549 -0.00013 0.00000 0.02175 0.02194 -0.05355 D92 -0.97899 0.00023 0.00000 -0.00490 -0.00488 -0.98388 D93 -0.41266 0.00023 0.00000 -0.00084 -0.00082 -0.41347 D94 -0.95969 0.00020 0.00000 -0.00584 -0.00577 -0.96546 D95 0.46409 0.00007 0.00000 0.02144 0.02147 0.48556 D96 -2.18885 0.00011 0.00000 0.01811 0.01819 -2.17066 D97 -3.08631 -0.00001 0.00000 -0.00490 -0.00478 -3.09109 D98 -2.51997 -0.00001 0.00000 -0.00084 -0.00071 -2.52068 D99 -3.06700 -0.00004 0.00000 -0.00583 -0.00566 -3.07267 D100 -1.64323 -0.00017 0.00000 0.02145 0.02158 -1.62165 D101 1.98702 -0.00013 0.00000 0.01811 0.01830 2.00532 D102 2.68517 0.00006 0.00000 -0.03862 -0.03858 2.64659 D103 -3.03168 0.00006 0.00000 -0.03455 -0.03451 -3.06619 D104 2.70448 0.00003 0.00000 -0.03955 -0.03946 2.66501 D105 -2.15494 -0.00010 0.00000 -0.01227 -0.01222 -2.16716 D106 1.47531 -0.00006 0.00000 -0.01561 -0.01550 1.45982 D107 0.47243 0.00000 0.00000 0.00216 0.00213 0.47456 D108 2.62897 0.00012 0.00000 -0.00714 -0.00714 2.62183 D109 1.98937 0.00033 0.00000 0.03707 0.03713 2.02650 D110 -0.00397 0.00017 0.00000 0.02964 0.02958 0.02561 D111 -2.23557 0.00013 0.00000 0.03264 0.03281 -2.20275 D112 -1.81656 -0.00058 0.00000 -0.10513 -0.10593 -1.92249 D113 0.33999 -0.00046 0.00000 -0.11443 -0.11520 0.22478 D114 -0.29961 -0.00025 0.00000 -0.07022 -0.07094 -0.37055 D115 -2.29295 -0.00041 0.00000 -0.07765 -0.07848 -2.37143 D116 1.75864 -0.00045 0.00000 -0.07466 -0.07525 1.68339 D117 -0.01086 0.00012 0.00000 -0.00044 -0.00054 -0.01140 D118 2.87947 0.00002 0.00000 0.00115 0.00106 2.88052 D119 -2.89525 -0.00005 0.00000 -0.00374 -0.00373 -2.89898 D120 -0.00492 -0.00015 0.00000 -0.00215 -0.00213 -0.00706 D121 -0.81062 0.00023 0.00000 -0.00401 -0.00401 -0.81463 D122 2.07971 0.00013 0.00000 -0.00241 -0.00241 2.07730 D123 2.54414 0.00020 0.00000 0.00285 0.00277 2.54691 D124 -1.40196 -0.00002 0.00000 -0.00390 -0.00387 -1.40583 D125 2.12938 0.00021 0.00000 0.02578 0.02585 2.15523 D126 0.23099 -0.00013 0.00000 0.03037 0.03041 0.26140 D127 -1.83305 0.00001 0.00000 0.03531 0.03530 -1.79775 D128 0.39948 0.00073 0.00000 0.00314 0.00311 0.40259 D129 2.73657 0.00051 0.00000 -0.00362 -0.00353 2.73304 D130 -0.01528 0.00074 0.00000 0.02606 0.02619 0.01091 D131 -1.91367 0.00039 0.00000 0.03066 0.03075 -1.88292 D132 2.30548 0.00054 0.00000 0.03559 0.03564 2.34112 D133 -0.76392 -0.00006 0.00000 0.00090 0.00080 -0.76311 D134 -1.83724 0.00005 0.00000 0.00998 0.01000 -1.82724 D135 -1.76416 -0.00014 0.00000 -0.01293 -0.01298 -1.77714 D136 -2.19578 -0.00021 0.00000 -0.02367 -0.02338 -2.21916 D137 -2.22693 0.00003 0.00000 0.01616 0.01634 -2.21059 D138 0.09327 -0.00002 0.00000 -0.00253 -0.00250 0.09077 D139 2.85652 -0.00011 0.00000 -0.00129 -0.00138 2.85514 D140 2.36971 -0.00007 0.00000 0.00165 0.00152 2.37123 D141 1.29638 0.00004 0.00000 0.01073 0.01072 1.30711 D142 1.36947 -0.00016 0.00000 -0.01218 -0.01226 1.35721 D143 0.93784 -0.00022 0.00000 -0.02292 -0.02266 0.91518 D144 0.90670 0.00002 0.00000 0.01691 0.01706 0.92376 D145 -3.05629 -0.00004 0.00000 -0.00178 -0.00179 -3.05807 D146 -0.29304 -0.00012 0.00000 -0.00054 -0.00066 -0.29370 D147 -0.16470 0.00009 0.00000 0.01267 0.01273 -0.15196 D148 2.98399 0.00010 0.00000 0.01200 0.01210 2.99608 D149 0.93825 -0.00009 0.00000 -0.01456 -0.01477 0.92348 D150 0.56658 -0.00029 0.00000 -0.04664 -0.04702 0.51956 D151 2.27261 0.00012 0.00000 -0.00934 -0.00952 2.26310 D152 -1.26791 -0.00011 0.00000 -0.02970 -0.02973 -1.29764 D153 1.29710 -0.00007 0.00000 -0.01294 -0.01326 1.28384 D154 0.92543 -0.00027 0.00000 -0.04501 -0.04551 0.87991 D155 2.63146 0.00013 0.00000 -0.00772 -0.00801 2.62345 D156 -0.90906 -0.00009 0.00000 -0.02807 -0.02822 -0.93728 D157 0.42701 -0.00006 0.00000 -0.04588 -0.04541 0.38160 D158 0.05534 -0.00026 0.00000 -0.07795 -0.07766 -0.02232 D159 1.76137 0.00015 0.00000 -0.04066 -0.04016 1.72122 D160 -1.77915 -0.00007 0.00000 -0.06101 -0.06037 -1.83952 D161 -1.32666 -0.00016 0.00000 -0.01278 -0.01293 -1.33959 D162 -1.69833 -0.00036 0.00000 -0.04485 -0.04519 -1.74352 D163 0.00770 0.00004 0.00000 -0.00756 -0.00768 0.00002 D164 2.75037 -0.00018 0.00000 -0.02791 -0.02790 2.72247 D165 2.22477 0.00000 0.00000 -0.01460 -0.01469 2.21008 D166 1.85309 -0.00020 0.00000 -0.04667 -0.04694 1.80615 D167 -2.72406 0.00020 0.00000 -0.00938 -0.00943 -2.73349 D168 0.01860 -0.00002 0.00000 -0.02973 -0.02965 -0.01104 D169 1.80493 0.00030 0.00000 0.02800 0.02782 1.83275 D170 -1.33047 0.00018 0.00000 0.03116 0.03099 -1.29948 D171 0.74283 0.00038 0.00000 0.02209 0.02215 0.76498 D172 -2.39256 0.00027 0.00000 0.02526 0.02531 -2.36725 D173 1.37930 0.00042 0.00000 0.03648 0.03652 1.41581 D174 -1.75610 0.00031 0.00000 0.03965 0.03968 -1.71642 D175 2.18679 0.00025 0.00000 0.03330 0.03307 2.21986 D176 -0.94861 0.00014 0.00000 0.03646 0.03624 -0.91237 D177 -0.10602 0.00004 0.00000 0.01512 0.01527 -0.09075 D178 3.04177 -0.00007 0.00000 0.01828 0.01843 3.06020 D179 -2.87903 0.00032 0.00000 0.03408 0.03414 -2.84489 D180 0.26876 0.00020 0.00000 0.03724 0.03730 0.30606 D181 0.16938 -0.00012 0.00000 -0.01734 -0.01745 0.15194 D182 -2.97771 -0.00002 0.00000 -0.02017 -0.02029 -2.99800 Item Value Threshold Converged? Maximum Force 0.011385 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.119811 0.001800 NO RMS Displacement 0.017726 0.001200 NO Predicted change in Energy=-5.544919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.787258 -0.268275 -0.379101 2 6 0 -0.350790 0.137154 -0.106889 3 6 0 -1.990246 2.282516 -0.432721 4 6 0 -2.720692 0.963337 -0.598808 5 1 0 -1.779849 -0.865094 -1.285100 6 1 0 -2.161188 -0.906140 0.410402 7 1 0 -3.086138 0.936854 -1.620079 8 1 0 -3.586506 0.915417 0.047512 9 6 0 0.161863 1.284537 -0.654691 10 1 0 1.223324 1.413027 -0.734611 11 6 0 -0.677001 2.388480 -0.815929 12 1 0 -0.249866 3.352339 -1.011178 13 1 0 -2.597135 3.167641 -0.384676 14 1 0 0.322005 -0.648152 0.184225 15 6 0 -0.837497 3.248277 1.889312 16 6 0 -1.642156 2.012290 1.763201 17 6 0 -0.805478 0.938728 1.919718 18 6 0 0.564785 1.451309 2.151635 19 8 0 0.490232 2.836224 2.000528 20 1 0 -2.694006 2.032394 1.923236 21 1 0 -1.076295 -0.041964 2.235348 22 8 0 -1.155130 4.398285 1.897728 23 8 0 1.584025 0.886908 2.408240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517205 0.000000 3 C 2.559417 2.719662 0.000000 4 C 1.560910 2.557537 1.517026 0.000000 5 H 1.084934 2.105918 3.267762 2.167797 0.000000 6 H 1.081670 2.152578 3.302666 2.196929 1.738341 7 H 2.163204 3.226669 2.102761 1.085010 2.250694 8 H 2.195545 3.331574 2.155836 1.081508 2.865324 9 C 2.507239 1.370908 2.382605 2.900933 2.964553 10 H 3.466521 2.121255 3.342780 3.971891 3.809451 11 C 2.912359 2.382775 1.372111 2.500969 3.467296 12 H 3.983961 3.341457 2.123219 3.461554 4.494733 13 H 3.530079 3.782470 1.074276 2.218124 4.212087 14 H 2.215995 1.074294 3.783642 3.531012 2.573669 15 C 4.291140 3.728375 2.766471 3.867572 5.280600 16 C 3.132331 2.946353 2.239702 2.800470 4.194096 17 C 2.775845 2.226296 2.956926 3.164115 3.804475 18 C 3.859236 2.768793 3.728001 4.312472 4.761742 19 O 4.526313 3.526117 3.518532 4.535889 5.445032 20 H 3.378762 3.633731 2.471512 2.739398 4.418659 21 H 2.718829 2.458559 3.654738 3.427406 3.683216 22 O 5.230709 4.777309 3.256515 4.525764 6.182542 23 O 4.524298 3.260600 4.774327 5.251549 5.293951 6 7 8 9 10 6 H 0.000000 7 H 2.893961 0.000000 8 H 2.341215 1.741173 0.000000 9 C 3.366015 3.406225 3.831397 0.000000 10 H 4.259638 4.425184 4.898346 1.072192 0.000000 11 C 3.815917 2.925375 3.373524 1.395844 2.137605 12 H 4.879415 3.774886 4.265276 2.138319 2.451063 13 H 4.173475 2.596489 2.497630 3.351277 4.218652 14 H 2.506783 4.169317 4.211876 2.112987 2.430040 15 C 4.604184 4.766013 4.048643 3.365552 3.807899 16 C 3.258328 3.832523 2.815532 3.103274 3.848266 17 C 2.742175 4.210888 3.352583 2.771806 3.374382 18 C 4.002548 5.274442 4.684841 2.840005 2.960668 19 O 4.854258 5.432018 4.911575 3.092854 3.169211 20 H 3.347768 3.729484 2.358503 3.919309 4.774227 21 H 2.292209 4.456666 3.464732 3.412472 4.028138 22 O 5.600109 5.299553 4.633061 4.236123 4.636595 23 O 4.607928 6.167680 5.684034 3.400324 3.206933 11 12 13 14 15 11 C 0.000000 12 H 1.072190 0.000000 13 H 2.116598 2.436450 0.000000 14 H 3.349545 4.214256 4.837903 0.000000 15 C 2.843121 2.961246 2.876430 4.408392 0.000000 16 C 2.779380 3.381033 2.619198 3.664567 1.480217 17 C 3.098717 3.837235 3.672645 2.607938 2.309971 18 C 3.350635 3.779016 4.401865 2.887452 2.294407 19 O 3.081450 3.143961 3.915466 3.932954 1.394640 20 H 3.420253 4.040651 2.573835 4.393838 2.219493 21 H 3.921324 4.769089 4.413507 2.555349 3.316994 22 O 3.410551 3.221062 2.967024 5.530330 1.193097 23 O 4.214525 4.597166 5.521252 2.982507 3.421859 16 17 18 19 20 16 C 0.000000 17 C 1.370060 0.000000 18 C 2.310015 1.481265 0.000000 19 O 2.298319 2.299105 1.395127 0.000000 20 H 1.064145 2.182352 3.318064 3.285041 0.000000 21 H 2.182449 1.065233 2.220364 3.285288 2.649032 22 O 2.438905 3.477251 3.421585 2.271084 2.822451 23 O 3.477184 2.439480 1.192998 2.272102 4.455213 21 22 23 21 H 0.000000 22 O 4.453764 0.000000 23 O 2.823118 4.482562 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 -2.370267 0.777421 -0.539218 2 6 0 -1.252422 1.362361 0.303504 3 6 0 -1.253356 -1.357217 0.324751 4 6 0 -2.390032 -0.782859 -0.499535 5 1 0 -3.302781 1.147691 -0.126424 6 1 0 -2.313937 1.141815 -1.556104 7 1 0 -3.311304 -1.100587 -0.022511 8 1 0 -2.392656 -1.197367 -1.498453 9 6 0 -0.816282 0.709281 1.427183 10 1 0 -0.273791 1.243940 2.181795 11 6 0 -0.809808 -0.686516 1.436558 12 1 0 -0.257454 -1.207039 2.193890 13 1 0 -1.089337 -2.416200 0.249105 14 1 0 -1.093615 2.421617 0.220658 15 6 0 1.450146 -1.151167 -0.224779 16 6 0 0.345348 -0.682726 -1.091396 17 6 0 0.349401 0.687322 -1.087496 18 6 0 1.458090 1.143214 -0.217371 19 8 0 1.996043 -0.008020 0.358516 20 1 0 -0.062270 -1.319216 -1.840484 21 1 0 -0.047036 1.329772 -1.839040 22 8 0 1.862658 -2.247192 0.003354 23 8 0 1.876208 2.235324 0.018676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2361653 0.8954393 0.6726442 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 824.6435726366 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) = -605.610297841 A.U. after 13 cycles Convg = 0.5917D-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 -0.000078645 0.000257853 -0.000201843 2 6 0.000584445 -0.000812292 0.000344884 3 6 0.001254316 0.000435902 -0.000307815 4 6 0.000678835 -0.000975459 -0.000401641 5 1 -0.000078559 -0.000005732 -0.000015118 6 1 0.000096850 0.000070267 0.000076322 7 1 -0.000744998 0.000490549 0.000248193 8 1 0.000126256 0.000393711 0.000260460 9 6 -0.000004981 0.000101827 -0.000104974 10 1 0.000012410 -0.000145659 0.000035539 11 6 -0.001777692 0.000229288 0.000505659 12 1 -0.000073640 -0.000027418 -0.000038402 13 1 0.000317160 -0.000115170 -0.000109198 14 1 -0.000067722 0.000076827 -0.000057443 15 6 -0.000587663 0.002121292 0.000356302 16 6 0.000585767 -0.000121927 -0.000804225 17 6 0.000294000 0.000284120 0.000330103 18 6 0.001551818 -0.000618633 0.000683298 19 8 -0.000054931 -0.000754530 0.000297955 20 1 -0.000821928 -0.000014042 0.000045630 21 1 0.000133689 0.000038566 -0.000170784 22 8 0.000756634 -0.002345635 -0.000252484 23 8 -0.002101421 0.001436296 -0.000720418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002345635 RMS 0.000696599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002629813 RMS 0.000241285 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 16 17 18 19 21 22 29 31 35 36 48 49 50 56 57 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 --- -0.03186 0.00033 0.00179 0.00486 0.00614 Eigenvalues --- 0.00698 0.00765 0.00766 0.00970 0.01093 Eigenvalues --- 0.01200 0.01383 0.01514 0.01659 0.01877 Eigenvalues --- 0.01965 0.02048 0.02337 0.02399 0.02476 Eigenvalues --- 0.02599 0.02794 0.03152 0.03168 0.03500 Eigenvalues --- 0.03598 0.03831 0.03924 0.04918 0.06160 Eigenvalues --- 0.06224 0.06723 0.06891 0.08633 0.09744 Eigenvalues --- 0.11756 0.12763 0.13934 0.14414 0.16703 Eigenvalues --- 0.18918 0.20568 0.21535 0.22844 0.24844 Eigenvalues --- 0.26101 0.26466 0.27248 0.28070 0.28482 Eigenvalues --- 0.29706 0.30012 0.30067 0.33161 0.37522 Eigenvalues --- 0.39885 0.40215 0.40490 0.40589 0.40667 Eigenvalues --- 0.42378 0.81174 0.89444 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R25 1 -0.31907 -0.31750 -0.23644 -0.22844 -0.20353 R7 R15 R9 R18 R22 1 -0.20344 -0.18076 -0.16537 -0.13406 -0.13166 RFO step: Lambda0=1.409134869D-06 Lambda=-1.74365020D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01143947 RMS(Int)= 0.00025077 Iteration 2 RMS(Cart)= 0.00019044 RMS(Int)= 0.00012918 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86710 0.00013 0.00000 0.00112 0.00112 2.86822 R2 2.94969 -0.00003 0.00000 -0.00220 -0.00201 2.94768 R3 2.05023 0.00002 0.00000 0.00015 0.00015 2.05037 R4 2.04406 -0.00002 0.00000 0.00008 0.00008 2.04414 R5 2.59064 0.00003 0.00000 0.00142 0.00140 2.59204 R6 2.03012 -0.00012 0.00000 -0.00075 -0.00073 2.02939 R7 5.56780 -0.00008 0.00000 -0.00022 -0.00028 5.56752 R8 4.20709 0.00005 0.00000 0.00043 0.00044 4.20753 R9 4.64600 -0.00004 0.00000 -0.00228 -0.00227 4.64374 R10 2.86676 0.00015 0.00000 0.00129 0.00123 2.86800 R11 2.59291 -0.00124 0.00000 -0.00335 -0.00336 2.58955 R12 2.03009 -0.00025 0.00000 -0.00012 -0.00017 2.02992 R13 4.23242 -0.00004 0.00000 -0.01599 -0.01588 4.21655 R14 5.58778 0.00005 0.00000 -0.01021 -0.01020 5.57759 R15 4.67048 0.00013 0.00000 -0.01734 -0.01727 4.65321 R16 2.05037 0.00001 0.00000 -0.00009 -0.00009 2.05028 R17 2.04375 -0.00001 0.00000 0.00007 0.00020 2.04396 R18 5.29212 -0.00003 0.00000 -0.03921 -0.03936 5.25276 R19 5.32058 -0.00018 0.00000 -0.10444 -0.10465 5.21594 R20 2.02615 -0.00001 0.00000 -0.00002 -0.00002 2.02613 R21 2.63776 0.00052 0.00000 0.00044 0.00045 2.63822 R22 5.23796 -0.00013 0.00000 0.00081 0.00092 5.23888 R23 2.02614 -0.00005 0.00000 -0.00001 -0.00001 2.02614 R24 4.94957 -0.00006 0.00000 -0.01050 -0.01041 4.93916 R25 4.92829 0.00005 0.00000 0.00395 0.00395 4.93224 R26 2.79720 -0.00019 0.00000 0.00007 0.00008 2.79729 R27 2.63549 -0.00023 0.00000 -0.00107 -0.00108 2.63441 R28 2.25463 -0.00246 0.00000 -0.00456 -0.00456 2.25006 R29 2.58904 -0.00013 0.00000 0.00032 0.00027 2.58931 R30 2.01094 0.00060 0.00000 0.00330 0.00326 2.01420 R31 2.79919 -0.00031 0.00000 -0.00069 -0.00069 2.79849 R32 2.01300 -0.00002 0.00000 -0.00042 -0.00046 2.01254 R33 2.63641 -0.00079 0.00000 -0.00496 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-0.37055 -0.00012 0.00000 -0.11866 -0.11853 -0.48908 D115 -2.37143 -0.00011 0.00000 -0.12350 -0.12338 -2.49481 D116 1.68339 -0.00009 0.00000 -0.12371 -0.12362 1.55977 D117 -0.01140 -0.00003 0.00000 0.00881 0.00878 -0.00262 D118 2.88052 -0.00001 0.00000 0.01133 0.01131 2.89184 D119 -2.89898 0.00001 0.00000 0.00410 0.00406 -2.89492 D120 -0.00706 0.00004 0.00000 0.00662 0.00660 -0.00046 D121 -0.81463 -0.00006 0.00000 0.00866 0.00866 -0.80597 D122 2.07730 -0.00003 0.00000 0.01118 0.01120 2.08850 D123 2.54691 -0.00007 0.00000 -0.00100 -0.00098 2.54593 D124 -1.40583 0.00000 0.00000 0.00028 0.00029 -1.40554 D125 2.15523 -0.00003 0.00000 -0.00166 -0.00163 2.15360 D126 0.26140 0.00005 0.00000 -0.00148 -0.00148 0.25992 D127 -1.79775 0.00001 0.00000 -0.00283 -0.00283 -1.80058 D128 0.40259 -0.00021 0.00000 -0.00394 -0.00393 0.39866 D129 2.73304 -0.00014 0.00000 -0.00266 -0.00266 2.73038 D130 0.01091 -0.00017 0.00000 -0.00460 -0.00459 0.00632 D131 -1.88292 -0.00009 0.00000 -0.00442 -0.00443 -1.88735 D132 2.34112 -0.00013 0.00000 -0.00578 -0.00578 2.33534 D133 -0.76311 -0.00003 0.00000 -0.00285 -0.00286 -0.76597 D134 -1.82724 -0.00010 0.00000 -0.00677 -0.00676 -1.83400 D135 -1.77714 -0.00007 0.00000 -0.00957 -0.00957 -1.78671 D136 -2.21916 -0.00012 0.00000 -0.02009 -0.02014 -2.23930 D137 -2.21059 -0.00005 0.00000 -0.00668 -0.00665 -2.21724 D138 0.09077 -0.00001 0.00000 -0.00219 -0.00220 0.08856 D139 2.85514 -0.00005 0.00000 -0.00761 -0.00759 2.84755 D140 2.37123 -0.00002 0.00000 -0.00829 -0.00830 2.36293 D141 1.30711 -0.00009 0.00000 -0.01222 -0.01220 1.29490 D142 1.35721 -0.00007 0.00000 -0.01501 -0.01501 1.34219 D143 0.91518 -0.00012 0.00000 -0.02554 -0.02558 0.88961 D144 0.92376 -0.00005 0.00000 -0.01212 -0.01209 0.91166 D145 -3.05807 0.00000 0.00000 -0.00764 -0.00764 -3.06572 D146 -0.29370 -0.00005 0.00000 -0.01306 -0.01303 -0.30673 D147 -0.15196 0.00002 0.00000 0.00630 0.00631 -0.14565 D148 2.99608 0.00001 0.00000 0.01114 0.01114 3.00723 D149 0.92348 -0.00001 0.00000 0.00785 0.00784 0.93132 D150 0.51956 0.00002 0.00000 0.00996 0.00996 0.52952 D151 2.26310 0.00002 0.00000 0.01078 0.01080 2.27389 D152 -1.29764 0.00005 0.00000 0.01086 0.01087 -1.28677 D153 1.28384 -0.00001 0.00000 0.01553 0.01544 1.29928 D154 0.87991 0.00002 0.00000 0.01764 0.01756 0.89748 D155 2.62345 0.00002 0.00000 0.01846 0.01840 2.64185 D156 -0.93728 0.00004 0.00000 0.01854 0.01847 -0.91881 D157 0.38160 -0.00005 0.00000 0.00155 0.00154 0.38314 D158 -0.02232 -0.00001 0.00000 0.00366 0.00366 -0.01867 D159 1.72122 -0.00002 0.00000 0.00448 0.00450 1.72571 D160 -1.83952 0.00001 0.00000 0.00456 0.00457 -1.83495 D161 -1.33959 -0.00006 0.00000 -0.00568 -0.00569 -1.34528 D162 -1.74352 -0.00003 0.00000 -0.00356 -0.00357 -1.74709 D163 0.00002 -0.00003 0.00000 -0.00275 -0.00273 -0.00271 D164 2.72247 -0.00001 0.00000 -0.00267 -0.00266 2.71981 D165 2.21008 -0.00003 0.00000 0.00045 0.00040 2.21048 D166 1.80615 0.00001 0.00000 0.00256 0.00252 1.80868 D167 -2.73349 0.00000 0.00000 0.00338 0.00336 -2.73013 D168 -0.01104 0.00003 0.00000 0.00346 0.00343 -0.00761 D169 1.83275 0.00001 0.00000 0.00663 0.00661 1.83936 D170 -1.29948 0.00006 0.00000 0.00847 0.00845 -1.29103 D171 0.76498 -0.00005 0.00000 0.00395 0.00397 0.76895 D172 -2.36725 0.00000 0.00000 0.00579 0.00581 -2.36144 D173 1.41581 -0.00003 0.00000 0.00520 0.00519 1.42101 D174 -1.71642 0.00001 0.00000 0.00703 0.00704 -1.70938 D175 2.21986 -0.00001 0.00000 0.00568 0.00566 2.22552 D176 -0.91237 0.00004 0.00000 0.00752 0.00750 -0.90487 D177 -0.09075 0.00003 0.00000 0.00652 0.00651 -0.08424 D178 3.06020 0.00008 0.00000 0.00836 0.00835 3.06855 D179 -2.84489 -0.00002 0.00000 0.00609 0.00609 -2.83881 D180 0.30606 0.00003 0.00000 0.00793 0.00793 0.31399 D181 0.15194 -0.00002 0.00000 -0.00781 -0.00782 0.14412 D182 -2.99800 -0.00006 0.00000 -0.00943 -0.00945 -3.00745 Item Value Threshold Converged? Maximum Force 0.002630 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.093992 0.001800 NO RMS Displacement 0.011456 0.001200 NO Predicted change in Energy=-9.912632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780337 -0.268777 -0.391806 2 6 0 -0.345586 0.134822 -0.104916 3 6 0 -1.985066 2.280672 -0.435760 4 6 0 -2.720474 0.961211 -0.582558 5 1 0 -1.766693 -0.844375 -1.311453 6 1 0 -2.152752 -0.925791 0.382627 7 1 0 -3.130887 0.939569 -1.586669 8 1 0 -3.560651 0.918139 0.097250 9 6 0 0.167198 1.282652 -0.653509 10 1 0 1.228670 1.411432 -0.732704 11 6 0 -0.674218 2.383941 -0.821532 12 1 0 -0.249460 3.346608 -1.027538 13 1 0 -2.589124 3.167950 -0.394164 14 1 0 0.325079 -0.650691 0.189120 15 6 0 -0.839387 3.250435 1.888612 16 6 0 -1.644851 2.015872 1.753494 17 6 0 -0.811417 0.940752 1.917684 18 6 0 0.557364 1.451476 2.159872 19 8 0 0.485139 2.834600 2.015672 20 1 0 -2.699182 2.038328 1.908293 21 1 0 -1.085640 -0.039185 2.231888 22 8 0 -1.152420 4.399232 1.888036 23 8 0 1.573699 0.887218 2.417358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517797 0.000000 3 C 2.558033 2.720666 0.000000 4 C 1.559844 2.559522 1.517679 0.000000 5 H 1.085011 2.105731 3.252759 2.168208 0.000000 6 H 1.081715 2.151382 3.313499 2.194235 1.739419 7 H 2.170664 3.255934 2.106194 1.084963 2.262570 8 H 2.194872 3.315282 2.150130 1.081615 2.882566 9 C 2.503660 1.371647 2.382372 2.906373 2.949079 10 H 3.463154 2.121823 3.342432 3.977559 3.794181 11 C 2.906042 2.383291 1.370332 2.503684 3.443189 12 H 3.977279 3.343058 2.121026 3.463240 4.466199 13 H 3.530614 3.783780 1.074188 2.218658 4.197209 14 H 2.217230 1.073908 3.784195 3.531162 2.581616 15 C 4.297738 3.731627 2.766898 3.858201 5.278994 16 C 3.136924 2.946206 2.231300 2.779643 4.194015 17 C 2.781279 2.226530 2.951531 3.145811 3.811372 18 C 3.864606 2.770950 3.726771 4.301803 4.766788 19 O 4.534235 3.532110 3.523956 4.531704 5.447510 20 H 3.384888 3.635349 2.462372 2.713849 4.421117 21 H 2.723801 2.457359 3.647883 3.405082 3.696949 22 O 5.232807 4.775776 3.252941 4.514711 6.173287 23 O 4.525185 3.257549 4.769362 5.238788 5.297232 6 7 8 9 10 6 H 0.000000 7 H 2.883478 0.000000 8 H 2.337455 1.738028 0.000000 9 C 3.366447 3.444685 3.820126 0.000000 10 H 4.259177 4.467398 4.885668 1.072184 0.000000 11 C 3.819737 2.950740 3.365149 1.396083 2.138842 12 H 4.885128 3.795930 4.257533 2.138554 2.452896 13 H 4.189575 2.584813 2.499400 3.349465 4.216102 14 H 2.500554 4.198339 4.191487 2.114892 2.432815 15 C 4.629663 4.761160 4.006726 3.368643 3.811835 16 C 3.284909 3.810961 2.760154 3.100773 3.847551 17 C 2.763976 4.202432 3.297389 2.772294 3.377581 18 C 4.019295 5.282217 4.636475 2.845319 2.969722 19 O 4.875022 5.444598 4.870480 3.103893 3.183051 20 H 3.378201 3.688956 2.297135 3.917909 4.774504 21 H 2.311832 4.440988 3.405705 3.412092 4.031021 22 O 5.623414 5.287454 4.596139 4.232483 4.633014 23 O 4.616662 6.178034 5.634306 3.400712 3.211968 11 12 13 14 15 11 C 0.000000 12 H 1.072187 0.000000 13 H 2.112860 2.430455 0.000000 14 H 3.350971 4.217671 4.838886 0.000000 15 C 2.850082 2.976775 2.877403 4.411693 0.000000 16 C 2.776394 3.384097 2.613689 3.665849 1.480262 17 C 3.099181 3.844251 3.669509 2.610028 2.310035 18 C 3.357834 3.795006 4.401110 2.890835 2.293632 19 O 3.097891 3.172209 3.920399 3.938167 1.394070 20 H 3.416412 4.041267 2.566996 4.396877 2.220007 21 H 3.919717 4.773536 4.409346 2.556750 3.316637 22 O 3.410547 3.228611 2.964559 5.529108 1.190682 23 O 4.217075 4.608668 5.516838 2.981487 3.418677 16 17 18 19 20 16 C 0.000000 17 C 1.370202 0.000000 18 C 2.309424 1.480897 0.000000 19 O 2.296935 2.297241 1.392494 0.000000 20 H 1.065871 2.183671 3.318551 3.284126 0.000000 21 H 2.182851 1.064988 2.219622 3.282184 2.650338 22 O 2.437415 3.475377 3.418556 2.268472 2.822543 23 O 3.474715 2.437483 1.190640 2.266851 4.454405 21 22 23 21 H 0.000000 22 O 4.452217 0.000000 23 O 2.822181 4.477293 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 -2.377584 0.773677 -0.528979 2 6 0 -1.254835 1.362863 0.305288 3 6 0 -1.250130 -1.357727 0.325127 4 6 0 -2.375877 -0.786120 -0.517078 5 1 0 -3.308261 1.125609 -0.096274 6 1 0 -2.339700 1.154334 -1.540796 7 1 0 -3.305082 -1.136903 -0.080414 8 1 0 -2.335971 -1.183047 -1.522438 9 6 0 -0.819208 0.708769 1.429480 10 1 0 -0.279441 1.243676 2.185856 11 6 0 -0.815538 -0.687281 1.438428 12 1 0 -0.272498 -1.209159 2.201536 13 1 0 -1.084535 -2.416747 0.254889 14 1 0 -1.098457 2.422002 0.221334 15 6 0 1.453937 -1.148872 -0.222712 16 6 0 0.343353 -0.685142 -1.084532 17 6 0 0.345907 0.685057 -1.085984 18 6 0 1.456847 1.144758 -0.221377 19 8 0 2.002565 -0.002127 0.349490 20 1 0 -0.064349 -1.325550 -1.832688 21 1 0 -0.053396 1.324760 -1.838005 22 8 0 1.864914 -2.241261 0.012892 23 8 0 1.870079 2.236029 0.015247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2372265 0.8957308 0.6730822 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 824.9347448943 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) = -605.610352914 A.U. after 12 cycles Convg = 0.9379D-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 -0.000148207 -0.000300259 0.000031777 2 6 -0.000205621 0.000788243 -0.000148100 3 6 -0.000377183 0.000006388 0.000530617 4 6 -0.000283541 0.000534728 0.000345916 5 1 -0.000053577 -0.000005292 0.000038327 6 1 -0.000078081 -0.000075757 -0.000098402 7 1 0.000303805 -0.000277825 -0.000131198 8 1 -0.000075138 -0.000262377 -0.000012320 9 6 -0.000045473 -0.000164715 0.000032878 10 1 0.000000807 0.000085846 0.000085584 11 6 0.000819101 -0.000262660 -0.000386493 12 1 0.000056906 0.000000285 0.000132717 13 1 -0.000097095 -0.000219649 -0.000051239 14 1 0.000105768 0.000001790 -0.000011941 15 6 0.000536951 -0.001875629 -0.000213994 16 6 -0.001213710 0.000443737 -0.000117595 17 6 0.000071663 -0.000439376 -0.000378898 18 6 -0.001503605 0.000483337 -0.000207118 19 8 0.000371875 0.001035790 -0.000102632 20 1 0.000666637 -0.000007688 0.000048090 21 1 -0.000078950 -0.000161088 -0.000050105 22 8 -0.000601300 0.001952515 0.000121028 23 8 0.001827967 -0.001280344 0.000543101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952515 RMS 0.000572370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002284580 RMS 0.000202311 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 16 17 18 19 21 22 29 31 35 36 38 47 48 49 56 57 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 --- -0.03173 0.00038 0.00192 0.00471 0.00580 Eigenvalues --- 0.00679 0.00765 0.00779 0.00986 0.01095 Eigenvalues --- 0.01210 0.01382 0.01514 0.01661 0.01874 Eigenvalues --- 0.01966 0.02058 0.02335 0.02395 0.02490 Eigenvalues --- 0.02608 0.02799 0.03174 0.03188 0.03504 Eigenvalues --- 0.03601 0.03843 0.03928 0.05026 0.06182 Eigenvalues --- 0.06395 0.06746 0.06908 0.08659 0.09805 Eigenvalues --- 0.11780 0.12781 0.13972 0.14421 0.16738 Eigenvalues --- 0.19003 0.20600 0.21571 0.22929 0.24924 Eigenvalues --- 0.26120 0.26494 0.27245 0.28109 0.28512 Eigenvalues --- 0.29752 0.30042 0.30157 0.33294 0.37536 Eigenvalues --- 0.39886 0.40216 0.40490 0.40590 0.40668 Eigenvalues --- 0.42416 0.81679 0.90613 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R7 1 -0.32233 -0.31414 -0.24134 -0.23170 -0.20097 R25 R15 R9 R18 R22 1 -0.19902 -0.17871 -0.16325 -0.13748 -0.13029 RFO step: Lambda0=2.172859794D-06 Lambda=-3.59408927D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00418684 RMS(Int)= 0.00001765 Iteration 2 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86822 0.00019 0.00000 -0.00008 -0.00006 2.86816 R2 2.94768 -0.00004 0.00000 0.00079 0.00081 2.94848 R3 2.05037 -0.00003 0.00000 -0.00003 -0.00003 2.05034 R4 2.04414 0.00000 0.00000 -0.00009 -0.00009 2.04406 R5 2.59204 -0.00014 0.00000 -0.00149 -0.00147 2.59057 R6 2.02939 0.00010 0.00000 0.00028 0.00029 2.02968 R7 5.56752 0.00011 0.00000 0.00628 0.00624 5.57377 R8 4.20753 -0.00007 0.00000 0.00574 0.00574 4.21327 R9 4.64374 0.00001 0.00000 0.00442 0.00442 4.64816 R10 2.86800 -0.00001 0.00000 -0.00028 -0.00027 2.86773 R11 2.58955 0.00056 0.00000 0.00134 0.00135 2.59090 R12 2.02992 -0.00002 0.00000 -0.00023 -0.00023 2.02969 R13 4.21655 -0.00008 0.00000 -0.00221 -0.00222 4.21432 R14 5.57759 -0.00003 0.00000 -0.00412 -0.00415 5.57343 R15 4.65321 -0.00015 0.00000 -0.00433 -0.00432 4.64888 R16 2.05028 0.00001 0.00000 0.00002 0.00002 2.05030 R17 2.04396 0.00004 0.00000 0.00009 0.00012 2.04408 R18 5.25276 -0.00002 0.00000 0.00289 0.00287 5.25564 R19 5.21594 0.00005 0.00000 0.00469 0.00470 5.22063 R20 2.02613 0.00000 0.00000 -0.00003 -0.00003 2.02610 R21 2.63822 -0.00033 0.00000 -0.00014 -0.00013 2.63809 R22 5.23888 -0.00002 0.00000 0.00367 0.00367 5.24255 R23 2.02614 0.00000 0.00000 -0.00001 -0.00001 2.02613 R24 4.93916 -0.00012 0.00000 -0.00236 -0.00236 4.93680 R25 4.93224 -0.00006 0.00000 0.00279 0.00279 4.93503 R26 2.79729 0.00032 0.00000 0.00136 0.00135 2.79864 R27 2.63441 0.00036 0.00000 0.00007 0.00008 2.63449 R28 2.25006 0.00204 0.00000 0.00156 0.00156 2.25162 R29 2.58931 0.00030 0.00000 0.00021 0.00022 2.58952 R30 2.01420 -0.00049 0.00000 -0.00197 -0.00196 2.01225 R31 2.79849 0.00035 0.00000 0.00028 0.00028 2.79877 R32 2.01254 0.00008 0.00000 0.00046 0.00047 2.01300 R33 2.63143 0.00095 0.00000 0.00428 0.00429 2.63572 R34 2.24998 0.00228 0.00000 0.00238 0.00238 2.25236 A1 1.96402 -0.00011 0.00000 -0.00129 -0.00129 1.96273 A2 1.86438 0.00005 0.00000 -0.00003 -0.00003 1.86436 A3 1.93011 0.00009 0.00000 0.00150 0.00150 1.93160 A4 1.89890 0.00002 0.00000 -0.00035 -0.00035 1.89854 A5 1.93798 0.00001 0.00000 0.00057 0.00057 1.93855 A6 1.86391 -0.00006 0.00000 -0.00042 -0.00042 1.86348 A7 2.09476 0.00014 0.00000 0.00163 0.00163 2.09639 A8 2.03487 -0.00004 0.00000 0.00063 0.00064 2.03550 A9 1.44258 0.00001 0.00000 0.00298 0.00298 1.44556 A10 1.64104 0.00002 0.00000 -0.00081 -0.00082 1.64022 A11 1.44671 -0.00003 0.00000 -0.00392 -0.00392 1.44279 A12 2.08075 -0.00012 0.00000 -0.00121 -0.00122 2.07953 A13 1.45339 0.00007 0.00000 -0.00250 -0.00250 1.45088 A14 2.15576 0.00007 0.00000 -0.00021 -0.00023 2.15554 A15 2.17694 0.00002 0.00000 -0.00230 -0.00231 2.17464 A16 1.44639 -0.00001 0.00000 0.00180 0.00181 1.44820 A17 0.81284 0.00005 0.00000 -0.00081 -0.00080 0.81205 A18 2.09649 -0.00002 0.00000 0.00055 0.00055 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0.00000 0.00000 0.01158 0.01158 0.54110 D151 2.27389 0.00006 0.00000 0.00364 0.00364 2.27754 D152 -1.28677 0.00002 0.00000 0.00691 0.00691 -1.27986 D153 1.29928 0.00002 0.00000 0.00487 0.00486 1.30414 D154 0.89748 0.00001 0.00000 0.01237 0.01237 0.90984 D155 2.64185 0.00006 0.00000 0.00443 0.00443 2.64628 D156 -0.91881 0.00003 0.00000 0.00770 0.00770 -0.91112 D157 0.38314 0.00000 0.00000 0.01173 0.01172 0.39486 D158 -0.01867 -0.00001 0.00000 0.01923 0.01923 0.00057 D159 1.72571 0.00005 0.00000 0.01129 0.01129 1.73701 D160 -1.83495 0.00002 0.00000 0.01455 0.01456 -1.82039 D161 -1.34528 0.00002 0.00000 0.00331 0.00329 -1.34199 D162 -1.74709 0.00001 0.00000 0.01081 0.01080 -1.73628 D163 -0.00271 0.00006 0.00000 0.00287 0.00287 0.00016 D164 2.71981 0.00003 0.00000 0.00614 0.00613 2.72595 D165 2.21048 0.00001 0.00000 0.00457 0.00455 2.21504 D166 1.80868 0.00000 0.00000 0.01207 0.01206 1.82074 D167 -2.73013 0.00006 0.00000 0.00413 0.00413 -2.72601 D168 -0.00761 0.00003 0.00000 0.00739 0.00739 -0.00022 D169 1.83936 -0.00004 0.00000 -0.00363 -0.00363 1.83573 D170 -1.29103 -0.00004 0.00000 -0.00447 -0.00448 -1.29551 D171 0.76895 0.00000 0.00000 -0.00173 -0.00172 0.76723 D172 -2.36144 0.00000 0.00000 -0.00257 -0.00256 -2.36400 D173 1.42101 0.00000 0.00000 -0.00527 -0.00527 1.41574 D174 -1.70938 0.00000 0.00000 -0.00611 -0.00611 -1.71549 D175 2.22552 -0.00003 0.00000 -0.00496 -0.00498 2.22054 D176 -0.90487 -0.00003 0.00000 -0.00580 -0.00582 -0.91069 D177 -0.08424 -0.00004 0.00000 -0.00313 -0.00312 -0.08736 D178 3.06855 -0.00004 0.00000 -0.00397 -0.00396 3.06459 D179 -2.83881 0.00001 0.00000 -0.00612 -0.00611 -2.84492 D180 0.31399 0.00000 0.00000 -0.00696 -0.00696 0.30703 D181 0.14412 -0.00002 0.00000 0.00207 0.00206 0.14617 D182 -3.00745 -0.00002 0.00000 0.00282 0.00281 -3.00464 Item Value Threshold Converged? Maximum Force 0.002285 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.023692 0.001800 NO RMS Displacement 0.004186 0.001200 NO Predicted change in Energy=-1.700945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777681 -0.270905 -0.394120 2 6 0 -0.344391 0.137358 -0.106695 3 6 0 -1.988719 2.278622 -0.435472 4 6 0 -2.721487 0.957587 -0.579812 5 1 0 -1.762459 -0.842218 -1.316390 6 1 0 -2.148127 -0.932860 0.376977 7 1 0 -3.132525 0.933891 -1.583633 8 1 0 -3.559996 0.910116 0.101861 9 6 0 0.166441 1.285949 -0.653568 10 1 0 1.227665 1.418705 -0.729213 11 6 0 -0.677771 2.384852 -0.822628 12 1 0 -0.255290 3.348977 -1.026444 13 1 0 -2.595877 3.163713 -0.395540 14 1 0 0.328811 -0.645281 0.189759 15 6 0 -0.831338 3.252744 1.885843 16 6 0 -1.644274 2.021992 1.752895 17 6 0 -0.816077 0.942838 1.918071 18 6 0 0.555217 1.446074 2.162604 19 8 0 0.491361 2.831486 2.014541 20 1 0 -2.697183 2.050223 1.909293 21 1 0 -1.095632 -0.036913 2.228982 22 8 0 -1.139883 4.403609 1.884846 23 8 0 1.568221 0.875530 2.425142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517765 0.000000 3 C 2.558580 2.719727 0.000000 4 C 1.560270 2.558750 1.517536 0.000000 5 H 1.084995 2.105671 3.250669 2.168312 0.000000 6 H 1.081668 2.152386 3.316488 2.194989 1.739094 7 H 2.168428 3.254151 2.105912 1.084974 2.258996 8 H 2.194871 3.313724 2.151847 1.081678 2.883271 9 C 2.504139 1.370868 2.382788 2.907472 2.947725 10 H 3.463982 2.121494 3.342285 3.978788 3.794389 11 C 2.906280 2.382210 1.371044 2.504561 3.440106 12 H 3.977569 3.341912 2.121247 3.464153 4.463378 13 H 3.530729 3.783047 1.074068 2.217370 4.194047 14 H 2.217742 1.074063 3.782997 3.530686 2.584702 15 C 4.302313 3.730007 2.770731 3.862625 5.281098 16 C 3.144017 2.949510 2.230123 2.781163 4.199783 17 C 2.782818 2.229565 2.949334 3.141692 3.813634 18 C 3.863581 2.769792 3.730247 4.300727 4.765638 19 O 4.535970 3.529369 3.529733 4.534816 5.447100 20 H 3.396885 3.641276 2.460083 2.718472 4.432263 21 H 2.720405 2.459698 3.641238 3.394371 3.696327 22 O 5.239423 4.774928 3.258829 4.522287 6.176910 23 O 4.523009 3.257788 4.775312 5.238137 5.295579 6 7 8 9 10 6 H 0.000000 7 H 2.880588 0.000000 8 H 2.337868 1.739018 0.000000 9 C 3.367842 3.445597 3.820766 0.000000 10 H 4.260221 4.469490 4.885801 1.072168 0.000000 11 C 3.822068 2.951311 3.367009 1.396016 2.138423 12 H 4.887387 3.797576 4.259366 2.138453 2.452235 13 H 4.192752 2.582956 2.501126 3.350071 4.216144 14 H 2.500594 4.197565 4.189249 2.113578 2.431560 15 C 4.640031 4.765481 4.014483 3.363399 3.800226 16 C 3.298206 3.811990 2.762639 3.100243 3.843546 17 C 2.769037 4.198564 3.290712 2.774238 3.378083 18 C 4.019435 5.281672 4.633453 2.847387 2.969098 19 O 4.880451 5.447960 4.874782 3.100494 3.172740 20 H 3.398270 3.692730 2.304583 3.918254 4.771264 21 H 2.310928 4.430285 3.390369 3.413485 4.033292 22 O 5.636322 5.295272 4.608739 4.227272 4.620416 23 O 4.612645 6.178244 5.630049 3.407622 3.218846 11 12 13 14 15 11 C 0.000000 12 H 1.072180 0.000000 13 H 2.113803 2.431195 0.000000 14 H 3.349602 4.215972 4.837852 0.000000 15 C 2.848269 2.970271 2.885522 4.406500 0.000000 16 C 2.774728 3.378593 2.612441 3.667533 1.480977 17 C 3.099994 3.843717 3.667802 2.611504 2.310182 18 C 3.363506 3.801052 4.407242 2.883945 2.294164 19 O 3.100948 3.173780 3.930637 3.929905 1.394114 20 H 3.413707 4.033381 2.561714 4.402179 2.219907 21 H 3.918146 4.771606 4.402597 2.560776 3.318047 22 O 3.408716 3.220305 2.976142 5.524642 1.191508 23 O 4.227356 4.621318 5.525554 2.974212 3.420508 16 17 18 19 20 16 C 0.000000 17 C 1.370316 0.000000 18 C 2.310260 1.481044 0.000000 19 O 2.298842 2.299063 1.394764 0.000000 20 H 1.064836 2.182874 3.317720 3.284549 0.000000 21 H 2.183290 1.065236 2.220125 3.285154 2.650152 22 O 2.438016 3.476046 3.420165 2.269218 2.822093 23 O 3.476552 2.438551 1.191900 2.270239 4.454175 21 22 23 21 H 0.000000 22 O 4.454057 0.000000 23 O 2.822613 4.480300 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 -2.378956 0.779580 -0.521995 2 6 0 -1.253565 1.359657 0.315032 3 6 0 -1.253619 -1.360070 0.315765 4 6 0 -2.377116 -0.780688 -0.523870 5 1 0 -3.308200 1.127230 -0.082837 6 1 0 -2.345117 1.169716 -1.530287 7 1 0 -3.307452 -1.131755 -0.089826 8 1 0 -2.337880 -1.168139 -1.533014 9 6 0 -0.817206 0.698391 1.433781 10 1 0 -0.272451 1.226529 2.191313 11 6 0 -0.817638 -0.697625 1.434178 12 1 0 -0.273431 -1.225705 2.192162 13 1 0 -1.092469 -2.419190 0.238836 14 1 0 -1.092217 2.418661 0.237013 15 6 0 1.456191 -1.146845 -0.221280 16 6 0 0.345170 -0.685641 -1.085117 17 6 0 0.344570 0.684675 -1.085442 18 6 0 1.455364 1.147319 -0.221967 19 8 0 2.003274 0.000211 0.351884 20 1 0 -0.058511 -1.325736 -1.834247 21 1 0 -0.059618 1.324415 -1.835170 22 8 0 1.869632 -2.239540 0.012761 23 8 0 1.868116 2.240760 0.011800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366502 0.8949312 0.6724540 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 824.6669045755 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) = -605.610367366 A.U. after 11 cycles Convg = 0.9794D-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 0.000042501 0.000085566 -0.000046976 2 6 0.000061258 -0.000162876 0.000196948 3 6 0.000093226 0.000105686 0.000189035 4 6 -0.000027708 -0.000097299 0.000003028 5 1 -0.000024529 -0.000005253 0.000020862 6 1 0.000033433 0.000009602 0.000023841 7 1 0.000007884 -0.000032540 -0.000000076 8 1 -0.000025149 0.000013756 -0.000041974 9 6 -0.000121141 0.000213508 -0.000009724 10 1 0.000008984 -0.000022150 -0.000021830 11 6 -0.000005894 0.000007321 0.000039894 12 1 0.000013758 -0.000001665 -0.000042687 13 1 -0.000001150 -0.000034125 -0.000024767 14 1 -0.000047350 -0.000024692 -0.000036061 15 6 0.000023519 -0.000461690 0.000142044 16 6 0.000269760 0.000150270 -0.000262223 17 6 0.000217355 -0.000165837 -0.000119418 18 6 0.000095008 0.000125013 0.000118088 19 8 -0.000015510 -0.000532143 -0.000026422 20 1 -0.000185137 0.000037183 0.000062908 21 1 0.000023908 0.000104322 0.000014032 22 8 -0.000117521 0.000448126 -0.000055191 23 8 -0.000319505 0.000239915 -0.000123332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532143 RMS 0.000146324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000463318 RMS 0.000050809 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 16 17 18 19 21 22 29 31 32 34 35 36 37 38 47 48 49 56 57 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 --- -0.03152 -0.00014 0.00145 0.00430 0.00602 Eigenvalues --- 0.00684 0.00783 0.00791 0.00982 0.01096 Eigenvalues --- 0.01211 0.01378 0.01522 0.01655 0.01870 Eigenvalues --- 0.01969 0.02061 0.02331 0.02395 0.02485 Eigenvalues --- 0.02609 0.02800 0.03176 0.03199 0.03506 Eigenvalues --- 0.03603 0.03845 0.03925 0.05031 0.06208 Eigenvalues --- 0.06398 0.06766 0.06902 0.08662 0.09811 Eigenvalues --- 0.11775 0.12764 0.13969 0.14452 0.16740 Eigenvalues --- 0.19015 0.20597 0.21586 0.22950 0.24972 Eigenvalues --- 0.26122 0.26505 0.27265 0.28111 0.28501 Eigenvalues --- 0.29739 0.30053 0.30180 0.33420 0.37521 Eigenvalues --- 0.39886 0.40216 0.40491 0.40591 0.40668 Eigenvalues --- 0.42396 0.82097 0.91140 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R7 1 -0.32603 -0.30815 -0.24724 -0.23427 -0.19813 R25 R15 R9 R18 R22 1 -0.19372 -0.18074 -0.15852 -0.13855 -0.12347 RFO step: Lambda0=8.577154570D-07 Lambda=-1.37838027D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03608707 RMS(Int)= 0.00141128 Iteration 2 RMS(Cart)= 0.00108728 RMS(Int)= 0.00069815 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00069815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86816 -0.00004 0.00000 -0.00328 -0.00203 2.86613 R2 2.94848 -0.00002 0.00000 0.00015 0.00154 2.95003 R3 2.05034 -0.00002 0.00000 0.00004 0.00004 2.05038 R4 2.04406 0.00000 0.00000 -0.00018 -0.00018 2.04388 R5 2.59057 0.00009 0.00000 -0.00102 -0.00006 2.59051 R6 2.02968 -0.00002 0.00000 -0.00047 0.00002 2.02971 R7 5.57377 -0.00002 0.00000 0.04210 0.03955 5.61332 R8 4.21327 -0.00004 0.00000 0.04510 0.04488 4.25814 R9 4.64816 -0.00005 0.00000 0.06832 0.06916 4.71732 R10 2.86773 0.00007 0.00000 0.00561 0.00602 2.87375 R11 2.59090 -0.00002 0.00000 -0.00237 -0.00179 2.58911 R12 2.02969 -0.00003 0.00000 -0.00131 -0.00095 2.02874 R13 4.21432 -0.00005 0.00000 -0.01520 -0.01558 4.19874 R14 5.57343 0.00000 0.00000 -0.01415 -0.01598 5.55745 R15 4.64888 0.00002 0.00000 -0.03499 -0.03464 4.61424 R16 2.05030 0.00000 0.00000 -0.00008 -0.00008 2.05023 R17 2.04408 -0.00001 0.00000 0.00090 0.00326 2.04733 R18 5.25564 -0.00001 0.00000 -0.00151 -0.00299 5.25265 R19 5.22063 0.00001 0.00000 -0.04946 -0.05018 5.17045 R20 2.02610 0.00001 0.00000 0.00023 0.00023 2.02633 R21 2.63809 -0.00005 0.00000 0.00296 0.00400 2.64209 R22 5.24255 -0.00001 0.00000 0.04071 0.04105 5.28360 R23 2.02613 0.00001 0.00000 0.00033 0.00033 2.02646 R24 4.93680 -0.00002 0.00000 -0.00631 -0.00603 4.93077 R25 4.93503 -0.00002 0.00000 0.04168 0.04214 4.97716 R26 2.79864 -0.00017 0.00000 -0.00253 -0.00300 2.79564 R27 2.63449 0.00001 0.00000 -0.00340 -0.00275 2.63174 R28 2.25162 0.00046 0.00000 0.00194 0.00194 2.25356 R29 2.58952 0.00004 0.00000 0.00056 0.00119 2.59071 R30 2.01225 0.00015 0.00000 0.00747 0.00813 2.02038 R31 2.79877 -0.00022 0.00000 -0.00938 -0.00944 2.78933 R32 2.01300 -0.00006 0.00000 -0.00330 -0.00327 2.00973 R33 2.63572 -0.00041 0.00000 -0.01233 -0.01158 2.62414 R34 2.25236 -0.00041 0.00000 -0.00344 -0.00344 2.24892 A1 1.96273 0.00003 0.00000 0.00163 0.00106 1.96379 A2 1.86436 0.00001 0.00000 -0.00059 0.00005 1.86441 A3 1.93160 -0.00003 0.00000 0.00007 -0.00021 1.93140 A4 1.89854 -0.00002 0.00000 -0.00084 -0.00076 1.89779 A5 1.93855 0.00001 0.00000 0.00012 0.00040 1.93895 A6 1.86348 0.00001 0.00000 -0.00055 -0.00068 1.86281 A7 2.09639 -0.00003 0.00000 -0.00711 -0.00721 2.08917 A8 2.03550 -0.00001 0.00000 0.00443 0.00512 2.04063 A9 1.44556 -0.00001 0.00000 0.02198 0.02111 1.46667 A10 1.64022 0.00000 0.00000 -0.00640 -0.00729 1.63294 A11 1.44279 0.00001 0.00000 -0.02601 -0.02607 1.41672 A12 2.07953 0.00004 0.00000 0.00458 0.00426 2.08379 A13 1.45088 -0.00003 0.00000 -0.02405 -0.02370 1.42718 A14 2.15554 -0.00002 0.00000 -0.00365 -0.00495 2.15059 A15 2.17464 0.00003 0.00000 -0.00495 -0.00539 2.16925 A16 1.44820 0.00001 0.00000 0.02705 0.02746 1.47566 A17 0.81205 0.00000 0.00000 -0.00905 -0.00850 0.80355 A18 2.09704 -0.00001 0.00000 0.00492 0.00533 2.10237 A19 2.03524 0.00001 0.00000 -0.00688 -0.00676 2.02849 A20 1.44408 -0.00001 0.00000 -0.02490 -0.02544 1.41864 A21 1.44121 -0.00001 0.00000 0.02578 0.02559 1.46680 A22 2.07963 -0.00001 0.00000 0.00197 0.00170 2.08133 A23 1.70957 0.00000 0.00000 -0.00810 -0.00833 1.70124 A24 1.45077 0.00001 0.00000 0.01827 0.01875 1.46952 A25 2.15520 0.00004 0.00000 -0.00588 -0.00718 2.14801 A26 2.17525 0.00003 0.00000 0.00802 0.00729 2.18254 A27 1.44877 0.00000 0.00000 -0.02277 -0.02209 1.42668 A28 0.81188 0.00004 0.00000 0.00507 0.00543 0.81731 A29 1.96276 -0.00001 0.00000 0.00180 0.00069 1.96345 A30 1.89872 -0.00001 0.00000 -0.00512 -0.00402 1.89471 A31 1.93838 0.00003 0.00000 0.00441 0.00514 1.94352 A32 1.53801 -0.00001 0.00000 0.03671 0.03558 1.57359 A33 1.86496 0.00003 0.00000 0.00191 0.00306 1.86802 A34 1.93112 -0.00002 0.00000 -0.00092 -0.00128 1.92984 A35 1.86338 -0.00002 0.00000 -0.00255 -0.00404 1.85933 A36 2.76824 0.00002 0.00000 -0.01625 -0.01680 2.75144 A37 2.09523 -0.00002 0.00000 -0.00033 -0.00026 2.09497 A38 2.07431 0.00003 0.00000 0.00326 0.00298 2.07728 A39 2.08581 -0.00001 0.00000 -0.00153 -0.00139 2.08442 A40 2.01668 0.00001 0.00000 0.00638 0.00683 2.02351 A41 1.56624 0.00002 0.00000 -0.00273 -0.00324 1.56300 A42 2.07491 0.00000 0.00000 0.00076 0.00046 2.07538 A43 2.09453 0.00002 0.00000 -0.00023 -0.00007 2.09447 A44 2.08584 -0.00001 0.00000 -0.00139 -0.00133 2.08451 A45 1.85248 -0.00012 0.00000 -0.00417 -0.00511 1.84737 A46 2.29225 0.00006 0.00000 0.00167 0.00214 2.29439 A47 2.13842 0.00007 0.00000 0.00245 0.00289 2.14131 A48 1.07348 0.00002 0.00000 -0.00351 -0.00292 1.07056 A49 0.92397 0.00000 0.00000 -0.00420 -0.00357 0.92040 A50 1.23624 0.00000 0.00000 -0.00841 -0.00750 1.22874 A51 1.49200 0.00001 0.00000 -0.00342 -0.00281 1.48920 A52 1.92377 0.00000 0.00000 -0.03628 -0.03538 1.88839 A53 2.14756 0.00001 0.00000 0.04100 0.04037 2.18793 A54 0.86685 0.00001 0.00000 0.00917 0.00974 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0.02193 -2.70408 D168 -0.00022 0.00000 0.00000 0.04059 0.04046 0.04024 D169 1.83573 -0.00001 0.00000 -0.02465 -0.02523 1.81049 D170 -1.29551 0.00001 0.00000 -0.01904 -0.01978 -1.31529 D171 0.76723 -0.00003 0.00000 -0.00936 -0.00869 0.75854 D172 -2.36400 0.00000 0.00000 -0.00375 -0.00324 -2.36725 D173 1.41574 -0.00003 0.00000 -0.04111 -0.04084 1.37491 D174 -1.71549 -0.00001 0.00000 -0.03550 -0.03539 -1.75088 D175 2.22054 -0.00001 0.00000 -0.03604 -0.03670 2.18385 D176 -0.91069 0.00001 0.00000 -0.03043 -0.03125 -0.94194 D177 -0.08736 0.00000 0.00000 -0.01188 -0.01136 -0.09872 D178 3.06459 0.00002 0.00000 -0.00627 -0.00591 3.05868 D179 -2.84492 0.00000 0.00000 -0.02686 -0.02647 -2.87139 D180 0.30703 0.00002 0.00000 -0.02125 -0.02102 0.28601 D181 0.14617 0.00002 0.00000 0.01110 0.01052 0.15670 D182 -3.00464 0.00000 0.00000 0.00614 0.00573 -2.99891 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000051 0.000300 YES Maximum Displacement 0.207532 0.001800 NO RMS Displacement 0.036016 0.001200 NO Predicted change in Energy=-4.601748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742213 -0.280521 -0.417797 2 6 0 -0.322357 0.154632 -0.109582 3 6 0 -2.012606 2.267583 -0.437645 4 6 0 -2.722367 0.927329 -0.549670 5 1 0 -1.710205 -0.808409 -1.365199 6 1 0 -2.093442 -0.987957 0.321104 7 1 0 -3.182881 0.892736 -1.531410 8 1 0 -3.528326 0.861930 0.171381 9 6 0 0.163817 1.317468 -0.648694 10 1 0 1.222102 1.477117 -0.714618 11 6 0 -0.706340 2.396647 -0.830294 12 1 0 -0.304379 3.367326 -1.045134 13 1 0 -2.641815 3.137127 -0.414603 14 1 0 0.364789 -0.611078 0.198888 15 6 0 -0.775713 3.260043 1.867178 16 6 0 -1.640188 2.065900 1.743496 17 6 0 -0.859994 0.953729 1.927526 18 6 0 0.523451 1.398694 2.186000 19 8 0 0.522142 2.776508 2.012990 20 1 0 -2.694255 2.145243 1.903836 21 1 0 -1.187186 -0.013144 2.226104 22 8 0 -1.030062 4.424874 1.842557 23 8 0 1.507032 0.792313 2.470887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516689 0.000000 3 C 2.562488 2.725643 0.000000 4 C 1.561088 2.559450 1.520721 0.000000 5 H 1.085016 2.104791 3.227000 2.168489 0.000000 6 H 1.081574 2.151219 3.343767 2.195932 1.738599 7 H 2.166146 3.278565 2.110940 1.084935 2.256168 8 H 2.200574 3.295064 2.155036 1.083403 2.908036 9 C 2.497966 1.370837 2.384130 2.914116 2.923130 10 H 3.458982 2.121412 3.341390 3.986014 3.774296 11 C 2.900072 2.386106 1.370096 2.510381 3.400919 12 H 3.970857 3.346189 2.120499 3.470696 4.417640 13 H 3.534065 3.790541 1.073565 2.215387 4.163987 14 H 2.220141 1.074074 3.787330 3.529528 2.605937 15 C 4.323289 3.709001 2.797693 3.882289 5.279567 16 C 3.191753 2.970441 2.221879 2.779580 4.234447 17 C 2.793247 2.253313 2.940878 3.099295 3.830148 18 C 3.838328 2.744591 3.751009 4.270996 4.740416 19 O 4.514582 3.477459 3.562241 4.529186 5.408064 20 H 3.490086 3.693546 2.441751 2.739306 4.514311 21 H 2.714731 2.496299 3.602582 3.308504 3.715301 22 O 5.268501 4.748333 3.289167 4.562835 6.175722 23 O 4.478064 3.226782 4.798315 5.199020 5.256280 6 7 8 9 10 6 H 0.000000 7 H 2.855817 0.000000 8 H 2.345931 1.737751 0.000000 9 C 3.369082 3.487115 3.809456 0.000000 10 H 4.259359 4.518022 4.871346 1.072288 0.000000 11 C 3.834751 2.981035 3.364865 1.398134 2.139580 12 H 4.902636 3.826987 4.260370 2.139694 2.451994 13 H 4.225908 2.564625 2.511136 3.352242 4.216100 14 H 2.489955 4.223902 4.162554 2.116146 2.435166 15 C 4.708742 4.790511 4.025363 3.314502 3.719645 16 C 3.399218 3.805420 2.736084 3.088229 3.818598 17 C 2.805732 4.166985 3.195695 2.795963 3.404407 18 C 4.002758 5.273711 4.556721 2.858571 2.984602 19 O 4.886200 5.462468 4.843905 3.056428 3.101323 20 H 3.561315 3.688963 2.311702 3.920357 4.758208 21 H 2.323917 4.349981 3.235519 3.443864 4.083306 22 O 5.722267 5.338003 4.661408 4.157842 4.505625 23 O 4.555693 6.166339 5.536010 3.436830 3.270715 11 12 13 14 15 11 C 0.000000 12 H 1.072355 0.000000 13 H 2.113569 2.431906 0.000000 14 H 3.354540 4.221738 4.844077 0.000000 15 C 2.833129 2.952156 2.950248 4.366865 0.000000 16 C 2.757873 3.354781 2.609249 3.684014 1.479389 17 C 3.116279 3.869221 3.664381 2.633801 2.308642 18 C 3.406806 3.873118 4.450190 2.830720 2.292181 19 O 3.120533 3.222472 4.004232 3.845967 1.392657 20 H 3.389761 3.987658 2.522250 4.456670 2.219217 21 H 3.921718 4.786222 4.360446 2.622167 3.318416 22 O 3.370851 3.159713 3.057909 5.477962 1.192532 23 O 4.286105 4.719566 5.571098 2.904514 3.415418 16 17 18 19 20 16 C 0.000000 17 C 1.370946 0.000000 18 C 2.307012 1.476050 0.000000 19 O 2.291999 2.289132 1.388634 0.000000 20 H 1.069141 2.187414 3.315205 3.279576 0.000000 21 H 2.181867 1.063506 2.218371 3.278623 2.652122 22 O 2.438612 3.476348 3.418936 2.270572 2.823121 23 O 3.472191 2.433949 1.190080 2.262014 4.450031 21 22 23 21 H 0.000000 22 O 4.457331 0.000000 23 O 2.822673 4.475170 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 -2.377462 0.828579 -0.454687 2 6 0 -1.227905 1.342026 0.391030 3 6 0 -1.279192 -1.379094 0.242682 4 6 0 -2.374287 -0.726906 -0.586782 5 1 0 -3.292957 1.134382 0.040907 6 1 0 -2.376843 1.301827 -1.427229 7 1 0 -3.321212 -1.106726 -0.217794 8 1 0 -2.301387 -1.034705 -1.622980 9 6 0 -0.795222 0.609329 1.465803 10 1 0 -0.229122 1.081660 2.244413 11 6 0 -0.834863 -0.786463 1.395298 12 1 0 -0.308592 -1.366278 2.127964 13 1 0 -1.154502 -2.437767 0.115375 14 1 0 -1.036963 2.398595 0.362099 15 6 0 1.469240 -1.130300 -0.217000 16 6 0 0.359319 -0.686498 -1.088610 17 6 0 0.339063 0.684299 -1.088641 18 6 0 1.439705 1.161660 -0.228735 19 8 0 1.991506 0.027991 0.353171 20 1 0 -0.020444 -1.334901 -1.849146 21 1 0 -0.088090 1.316287 -1.829706 22 8 0 1.894203 -2.217149 0.028559 23 8 0 1.841758 2.257637 0.002515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364684 0.8963956 0.6736689 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 825.0143881697 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) = -605.610085288 A.U. after 13 cycles Convg = 0.9659D-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 -0.000789624 -0.000064505 0.000662900 2 6 -0.000351207 0.002085355 -0.001613736 3 6 -0.000984978 -0.001375091 -0.001155058 4 6 0.000045575 0.000428101 0.000396334 5 1 0.000124300 0.000049650 -0.000071834 6 1 -0.000275247 0.000181932 0.000065498 7 1 0.000171843 0.000479199 -0.000073807 8 1 0.001143639 -0.000150195 -0.000314939 9 6 0.000062797 -0.001566377 0.000718554 10 1 -0.000131617 0.000153562 -0.000027731 11 6 0.000996088 -0.001007097 0.000210505 12 1 -0.000166583 -0.000063887 0.000047541 13 1 0.000066125 0.000571805 0.000179262 14 1 -0.000134653 0.000266900 -0.000015425 15 6 0.000397329 0.001702619 -0.001240695 16 6 -0.004834296 -0.002697029 0.002020301 17 6 -0.001965981 0.002157085 -0.000234951 18 6 -0.001467077 -0.000833646 -0.001122405 19 8 0.001370205 0.006161355 0.000428912 20 1 0.002822172 -0.000651521 -0.000784144 21 1 -0.000133428 -0.001065789 0.000056327 22 8 0.000572365 -0.002012707 0.000464177 23 8 0.003462253 -0.002749721 0.001404413 ------------------------------------------------------------------- Cartesian Forces: Max 0.006161355 RMS 0.001466369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004598753 RMS 0.000526364 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 28 33 34 38 43 46 47 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 --- -0.03162 0.00045 0.00054 0.00455 0.00601 Eigenvalues --- 0.00689 0.00777 0.00792 0.00985 0.01096 Eigenvalues --- 0.01211 0.01383 0.01517 0.01657 0.01867 Eigenvalues --- 0.01967 0.02059 0.02323 0.02382 0.02478 Eigenvalues --- 0.02609 0.02780 0.03163 0.03188 0.03492 Eigenvalues --- 0.03582 0.03850 0.03918 0.05033 0.06194 Eigenvalues --- 0.06412 0.06750 0.06855 0.08643 0.09809 Eigenvalues --- 0.11752 0.12729 0.13895 0.14435 0.16696 Eigenvalues --- 0.19053 0.20556 0.21572 0.23004 0.24954 Eigenvalues --- 0.25939 0.26420 0.27123 0.28016 0.28395 Eigenvalues --- 0.29665 0.29969 0.30206 0.33520 0.37382 Eigenvalues --- 0.39885 0.40216 0.40491 0.40589 0.40666 Eigenvalues --- 0.42139 0.82304 0.91274 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R7 1 -0.32458 -0.31166 -0.25069 -0.23275 -0.20039 R25 R15 R9 R18 R22 1 -0.19527 -0.17347 -0.15843 -0.14129 -0.12760 RFO step: Lambda0=3.025472558D-05 Lambda=-4.66319492D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01987938 RMS(Int)= 0.00040260 Iteration 2 RMS(Cart)= 0.00032447 RMS(Int)= 0.00021190 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00021190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86613 0.00023 0.00000 0.00136 0.00176 2.86789 R2 2.95003 -0.00070 0.00000 -0.00289 -0.00249 2.94754 R3 2.05038 0.00004 0.00000 -0.00001 -0.00001 2.05038 R4 2.04388 0.00002 0.00000 0.00006 0.00006 2.04393 R5 2.59051 -0.00118 0.00000 -0.00146 -0.00116 2.58934 R6 2.02971 -0.00012 0.00000 -0.00043 -0.00031 2.02939 R7 5.61332 -0.00036 0.00000 -0.02397 -0.02478 5.58854 R8 4.25814 0.00024 0.00000 -0.02899 -0.02904 4.22911 R9 4.71732 0.00041 0.00000 -0.04591 -0.04563 4.67169 R10 2.87375 -0.00084 0.00000 -0.00520 -0.00503 2.86871 R11 2.58911 0.00028 0.00000 0.00181 0.00200 2.59110 R12 2.02874 0.00043 0.00000 0.00118 0.00130 2.03004 R13 4.19874 0.00036 0.00000 0.00439 0.00423 4.20298 R14 5.55745 -0.00048 0.00000 0.00440 0.00379 5.56125 R15 4.61424 -0.00050 0.00000 0.01465 0.01472 4.62896 R16 2.05023 -0.00002 0.00000 0.00001 0.00001 2.05024 R17 2.04733 -0.00063 0.00000 -0.00404 -0.00334 2.04400 R18 5.25265 -0.00011 0.00000 -0.00356 -0.00399 5.24866 R19 5.17045 -0.00035 0.00000 0.01519 0.01500 5.18545 R20 2.02633 -0.00011 0.00000 -0.00027 -0.00027 2.02606 R21 2.64209 -0.00050 0.00000 -0.00413 -0.00381 2.63828 R22 5.28360 -0.00018 0.00000 -0.02520 -0.02511 5.25849 R23 2.02646 -0.00013 0.00000 -0.00028 -0.00028 2.02618 R24 4.93077 0.00016 0.00000 -0.00113 -0.00103 4.92973 R25 4.97716 0.00000 0.00000 -0.02821 -0.02804 4.94913 R26 2.79564 0.00208 0.00000 0.00511 0.00495 2.80059 R27 2.63174 0.00029 0.00000 0.00156 0.00175 2.63349 R28 2.25356 -0.00210 0.00000 -0.00152 -0.00152 2.25204 R29 2.59071 -0.00080 0.00000 -0.00165 -0.00143 2.58929 R30 2.02038 -0.00227 0.00000 -0.00864 -0.00836 2.01202 R31 2.78933 0.00270 0.00000 0.00860 0.00859 2.79792 R32 2.00973 0.00065 0.00000 0.00316 0.00315 2.01289 R33 2.62414 0.00451 0.00000 0.01315 0.01339 2.63752 R34 2.24892 0.00460 0.00000 0.00334 0.00334 2.25226 A1 1.96379 -0.00008 0.00000 -0.00081 -0.00094 1.96285 A2 1.86441 -0.00012 0.00000 -0.00093 -0.00077 1.86364 A3 1.93140 0.00025 0.00000 0.00057 0.00050 1.93189 A4 1.89779 0.00006 0.00000 0.00105 0.00109 1.89887 A5 1.93895 -0.00014 0.00000 -0.00104 -0.00098 1.93797 A6 1.86281 0.00004 0.00000 0.00129 0.00126 1.86407 A7 2.08917 0.00022 0.00000 0.00451 0.00447 2.09364 A8 2.04063 0.00010 0.00000 -0.00285 -0.00265 2.03798 A9 1.46667 -0.00006 0.00000 -0.01113 -0.01137 1.45530 A10 1.63294 -0.00003 0.00000 0.00525 0.00498 1.63791 A11 1.41672 -0.00010 0.00000 0.01465 0.01465 1.43137 A12 2.08379 -0.00033 0.00000 -0.00351 -0.00360 2.08018 A13 1.42718 0.00037 0.00000 0.01449 0.01457 1.44176 A14 2.15059 0.00027 0.00000 0.00546 0.00504 2.15563 A15 2.16925 -0.00020 0.00000 0.00302 0.00290 2.17215 A16 1.47566 -0.00010 0.00000 -0.01618 -0.01608 1.45959 A17 0.80355 -0.00006 0.00000 0.00516 0.00535 0.80890 A18 2.10237 0.00003 0.00000 -0.00261 -0.00248 2.09989 A19 2.02849 -0.00011 0.00000 0.00367 0.00369 2.03217 A20 1.41864 0.00022 0.00000 0.01456 0.01440 1.43304 A21 1.46680 0.00009 0.00000 -0.01502 -0.01505 1.45175 A22 2.08133 0.00015 0.00000 -0.00148 -0.00155 2.07978 A23 1.70124 -0.00002 0.00000 0.00604 0.00593 1.70717 A24 1.46952 -0.00009 0.00000 -0.01031 -0.01017 1.45935 A25 2.14801 -0.00048 0.00000 0.00562 0.00519 2.15320 A26 2.18254 -0.00032 0.00000 -0.00357 -0.00380 2.17874 A27 1.42668 0.00017 0.00000 0.01217 0.01239 1.43907 A28 0.81731 -0.00051 0.00000 -0.00302 -0.00290 0.81441 A29 1.96345 -0.00003 0.00000 -0.00033 -0.00064 1.96281 A30 1.89471 0.00022 0.00000 0.00437 0.00468 1.89939 A31 1.94352 -0.00027 0.00000 -0.00479 -0.00461 1.93891 A32 1.57359 0.00002 0.00000 -0.01775 -0.01811 1.55548 A33 1.86802 -0.00031 0.00000 -0.00294 -0.00271 1.86531 A34 1.92984 0.00027 0.00000 0.00054 0.00047 1.93031 A35 1.85933 0.00011 0.00000 0.00356 0.00324 1.86257 A36 2.75144 -0.00024 0.00000 0.00721 0.00712 2.75856 A37 2.09497 0.00021 0.00000 0.00183 0.00183 2.09680 A38 2.07728 -0.00015 0.00000 -0.00302 -0.00309 2.07420 A39 2.08442 -0.00005 0.00000 0.00052 0.00058 2.08500 A40 2.02351 0.00001 0.00000 -0.00279 -0.00264 2.02087 A41 1.56300 -0.00007 0.00000 0.00163 0.00146 1.56445 A42 2.07538 0.00002 0.00000 0.00014 0.00006 2.07543 A43 2.09447 -0.00011 0.00000 -0.00083 -0.00079 2.09368 A44 2.08451 0.00008 0.00000 0.00131 0.00133 2.08584 A45 1.84737 0.00170 0.00000 0.00633 0.00603 1.85340 A46 2.29439 -0.00064 0.00000 -0.00345 -0.00331 2.29108 A47 2.14131 -0.00106 0.00000 -0.00279 -0.00265 2.13867 A48 1.07056 -0.00027 0.00000 0.00118 0.00138 1.07194 A49 0.92040 -0.00006 0.00000 0.00223 0.00244 0.92284 A50 1.22874 -0.00017 0.00000 0.00418 0.00450 1.23325 A51 1.48920 -0.00018 0.00000 0.00170 0.00190 1.49110 A52 1.88839 -0.00001 0.00000 0.01964 0.01990 1.90829 A53 2.18793 -0.00014 0.00000 -0.02180 -0.02197 2.16596 A54 0.87659 -0.00017 0.00000 -0.00418 -0.00400 0.87259 A55 1.67775 0.00005 0.00000 -0.01630 -0.01608 1.66167 A56 0.84512 -0.00012 0.00000 0.00063 0.00072 0.84584 A57 2.24864 -0.00011 0.00000 -0.01373 -0.01381 2.23483 A58 1.57081 0.00014 0.00000 0.01945 0.01922 1.59003 A59 1.33901 -0.00006 0.00000 -0.01193 -0.01180 1.32721 A60 0.97703 -0.00010 0.00000 -0.00412 -0.00399 0.97304 A61 2.50896 -0.00013 0.00000 -0.03187 -0.03211 2.47686 A62 1.68392 0.00009 0.00000 0.03478 0.03450 1.71842 A63 0.97456 0.00004 0.00000 -0.01871 -0.01829 0.95627 A64 1.53286 -0.00003 0.00000 -0.02911 -0.02898 1.50389 A65 2.29500 -0.00003 0.00000 0.00210 0.00129 2.29630 A66 1.28190 0.00007 0.00000 0.01968 0.01997 1.30188 A67 1.88710 -0.00009 0.00000 -0.00076 -0.00040 1.88670 A68 2.09863 0.00009 0.00000 0.00251 0.00236 2.10100 A69 2.21572 0.00002 0.00000 0.00076 0.00051 2.21624 A70 1.07569 -0.00024 0.00000 -0.00115 -0.00101 1.07468 A71 1.61240 0.00014 0.00000 0.02149 0.02174 1.63414 A72 0.85577 0.00003 0.00000 0.00108 0.00118 0.85695 A73 1.49055 -0.00026 0.00000 0.00134 0.00150 1.49205 A74 1.95357 0.00020 0.00000 -0.01430 -0.01428 1.93928 A75 2.10758 -0.00024 0.00000 0.02080 0.02071 2.12829 A76 0.79857 -0.00031 0.00000 0.00315 0.00320 0.80177 A77 1.54996 0.00032 0.00000 0.01579 0.01556 1.56552 A78 1.34788 0.00019 0.00000 0.00390 0.00426 1.35215 A79 2.08244 -0.00030 0.00000 -0.00972 -0.00988 2.07256 A80 2.28965 -0.00002 0.00000 0.00644 0.00558 2.29522 A81 1.42850 0.00008 0.00000 0.03007 0.03033 1.45883 A82 1.35635 0.00001 0.00000 -0.02428 -0.02404 1.33230 A83 1.88845 0.00023 0.00000 0.00096 0.00076 1.88921 A84 2.21447 -0.00021 0.00000 -0.00009 0.00003 2.21450 A85 2.10977 -0.00004 0.00000 -0.00448 -0.00444 2.10533 A86 1.85085 0.00015 0.00000 0.00095 0.00089 1.85174 A87 2.29555 -0.00065 0.00000 -0.00226 -0.00224 2.29331 A88 2.13668 0.00051 0.00000 0.00139 0.00141 2.13809 A89 1.93737 -0.00195 0.00000 -0.00604 -0.00585 1.93152 D1 -0.61234 -0.00015 0.00000 0.02004 0.02011 -0.59223 D2 2.92346 -0.00005 0.00000 0.02589 0.02577 2.94923 D3 0.73123 0.00020 0.00000 0.02921 0.02923 0.76046 D4 1.15595 0.00006 0.00000 0.02453 0.02444 1.18039 D5 1.54044 0.00015 0.00000 0.03576 0.03559 1.57603 D6 1.46893 -0.00021 0.00000 0.02027 0.02041 1.48934 D7 -1.27845 -0.00010 0.00000 0.02612 0.02606 -1.25239 D8 2.81250 0.00014 0.00000 0.02944 0.02952 2.84203 D9 -3.04596 0.00000 0.00000 0.02476 0.02474 -3.02123 D10 -2.66147 0.00009 0.00000 0.03599 0.03588 -2.62559 D11 -2.79293 -0.00010 0.00000 0.02157 0.02173 -2.77121 D12 0.74287 0.00000 0.00000 0.02742 0.02738 0.77025 D13 -1.44936 0.00025 0.00000 0.03074 0.03084 -1.41852 D14 -1.02465 0.00010 0.00000 0.02606 0.02606 -0.99859 D15 -0.64016 0.00019 0.00000 0.03730 0.03720 -0.60295 D16 0.07133 0.00001 0.00000 -0.03472 -0.03469 0.03663 D17 2.13530 -0.00025 0.00000 -0.03572 -0.03540 2.09990 D18 -2.10633 -0.00013 0.00000 -0.03147 -0.03127 -2.13760 D19 -0.78918 -0.00017 0.00000 -0.02796 -0.02780 -0.81698 D20 -1.99039 0.00017 0.00000 -0.03377 -0.03387 -2.02426 D21 0.07359 -0.00008 0.00000 -0.03476 -0.03458 0.03901 D22 2.11514 0.00004 0.00000 -0.03052 -0.03045 2.08469 D23 -2.85089 -0.00001 0.00000 -0.02701 -0.02698 -2.87788 D24 2.24778 0.00017 0.00000 -0.03538 -0.03550 2.21227 D25 -1.97143 -0.00008 0.00000 -0.03637 -0.03621 -2.00764 D26 0.07012 0.00003 0.00000 -0.03213 -0.03208 0.03804 D27 1.38727 -0.00001 0.00000 -0.02862 -0.02861 1.35866 D28 -2.79067 0.00003 0.00000 0.00137 0.00121 -2.78946 D29 0.59761 -0.00002 0.00000 0.00432 0.00422 0.60182 D30 -0.05303 0.00002 0.00000 -0.00442 -0.00431 -0.05734 D31 -2.94794 -0.00003 0.00000 -0.00147 -0.00130 -2.94924 D32 2.12654 -0.00007 0.00000 0.00684 0.00685 2.13339 D33 -0.76837 -0.00012 0.00000 0.00979 0.00986 -0.75851 D34 1.75865 -0.00019 0.00000 -0.02598 -0.02609 1.73256 D35 -1.13626 -0.00024 0.00000 -0.02303 -0.02308 -1.15934 D36 -1.12002 0.00004 0.00000 -0.01366 -0.01358 -1.13360 D37 -0.45041 -0.00004 0.00000 -0.01494 -0.01483 -0.46523 D38 -0.16713 -0.00007 0.00000 -0.02023 -0.02008 -0.18721 D39 -1.13536 -0.00001 0.00000 -0.01579 -0.01576 -1.15112 D40 -2.63916 0.00008 0.00000 0.01647 0.01652 -2.62264 D41 0.01460 0.00000 0.00000 0.01989 0.01966 0.03425 D42 0.99583 0.00021 0.00000 -0.00946 -0.00948 0.98635 D43 1.66544 0.00013 0.00000 -0.01074 -0.01072 1.65472 D44 1.94872 0.00010 0.00000 -0.01603 -0.01598 1.93274 D45 0.98049 0.00016 0.00000 -0.01159 -0.01166 0.96883 D46 -0.52332 0.00025 0.00000 0.02067 0.02063 -0.50269 D47 2.13045 0.00016 0.00000 0.02409 0.02376 2.15420 D48 3.09207 0.00002 0.00000 -0.00289 -0.00285 3.08922 D49 -2.52151 -0.00007 0.00000 -0.00417 -0.00410 -2.52560 D50 -2.23823 -0.00009 0.00000 -0.00946 -0.00935 -2.24758 D51 3.07673 -0.00003 0.00000 -0.00502 -0.00503 3.07170 D52 1.57292 0.00006 0.00000 0.02724 0.02725 1.60018 D53 -2.05650 -0.00003 0.00000 0.03066 0.03038 -2.02612 D54 -2.57699 0.00012 0.00000 -0.04470 -0.04463 -2.62162 D55 -1.90738 0.00004 0.00000 -0.04598 -0.04588 -1.95325 D56 -1.62410 0.00001 0.00000 -0.05127 -0.05113 -1.67523 D57 -2.59233 0.00007 0.00000 -0.04683 -0.04681 -2.63914 D58 2.18705 0.00016 0.00000 -0.01457 -0.01453 2.17253 D59 -1.44237 0.00007 0.00000 -0.01115 -0.01139 -1.45377 D60 -1.13257 0.00010 0.00000 -0.00003 0.00001 -1.13257 D61 -3.11746 -0.00010 0.00000 0.02852 0.02854 -3.08892 D62 0.50893 -0.00014 0.00000 0.02888 0.02887 0.53780 D63 -1.57069 -0.00020 0.00000 0.02560 0.02525 -1.54544 D64 2.69407 -0.00030 0.00000 0.02274 0.02269 2.71676 D65 -3.03141 0.00011 0.00000 0.02748 0.02766 -3.00375 D66 1.17217 0.00005 0.00000 0.02420 0.02403 1.19619 D67 -0.84626 -0.00005 0.00000 0.02134 0.02147 -0.82478 D68 -0.85150 -0.00015 0.00000 0.03123 0.03122 -0.82028 D69 -2.93111 -0.00022 0.00000 0.02794 0.02759 -2.90352 D70 1.33365 -0.00032 0.00000 0.02509 0.02503 1.35869 D71 -1.67461 0.00037 0.00000 0.03260 0.03296 -1.64165 D72 2.52896 0.00031 0.00000 0.02931 0.02933 2.55829 D73 0.51054 0.00020 0.00000 0.02646 0.02678 0.53731 D74 -0.59412 -0.00002 0.00000 -0.00503 -0.00496 -0.59908 D75 2.80449 -0.00002 0.00000 -0.00795 -0.00780 2.79668 D76 2.95812 -0.00022 0.00000 -0.00473 -0.00488 2.95324 D77 0.07354 -0.00021 0.00000 -0.00766 -0.00772 0.06581 D78 1.13705 0.00002 0.00000 -0.00402 -0.00421 1.13284 D79 -1.74753 0.00003 0.00000 -0.00694 -0.00705 -1.75458 D80 0.73792 0.00017 0.00000 0.00639 0.00634 0.74426 D81 -2.14666 0.00017 0.00000 0.00346 0.00350 -2.14316 D82 1.21824 -0.00024 0.00000 -0.02414 -0.02434 1.19390 D83 -1.66634 -0.00023 0.00000 -0.02707 -0.02718 -1.69352 D84 -0.98808 0.00021 0.00000 0.00436 0.00439 -0.98369 D85 -2.51651 0.00015 0.00000 -0.00268 -0.00285 -2.51936 D86 0.88662 0.00020 0.00000 0.03549 0.03572 0.92234 D87 1.16942 0.00015 0.00000 -0.01167 -0.01163 1.15779 D88 1.72998 0.00001 0.00000 -0.00722 -0.00718 1.72281 D89 1.18902 0.00014 0.00000 -0.01235 -0.01227 1.17676 D90 2.57298 0.00009 0.00000 0.02324 0.02338 2.59636 D91 -0.08097 0.00024 0.00000 0.02136 0.02159 -0.05937 D92 -0.96121 0.00015 0.00000 -0.00835 -0.00836 -0.96957 D93 -0.40064 0.00000 0.00000 -0.00390 -0.00392 -0.40456 D94 -0.94160 0.00014 0.00000 -0.00904 -0.00900 -0.95061 D95 0.44235 0.00008 0.00000 0.02656 0.02664 0.46900 D96 -2.21159 0.00023 0.00000 0.02468 0.02486 -2.18674 D97 -3.08904 0.00012 0.00000 0.00252 0.00241 -3.08663 D98 -2.52848 -0.00002 0.00000 0.00696 0.00686 -2.52161 D99 -3.06944 0.00011 0.00000 0.00183 0.00178 -3.06766 D100 -1.68548 0.00005 0.00000 0.03742 0.03742 -1.64806 D101 1.94376 0.00020 0.00000 0.03554 0.03563 1.97939 D102 2.74007 0.00015 0.00000 -0.04558 -0.04552 2.69455 D103 -2.98256 0.00001 0.00000 -0.04113 -0.04107 -3.02362 D104 2.75967 0.00014 0.00000 -0.04626 -0.04616 2.71351 D105 -2.13956 0.00008 0.00000 -0.01067 -0.01051 -2.15007 D106 1.48968 0.00023 0.00000 -0.01255 -0.01230 1.47738 D107 0.43418 0.00018 0.00000 0.01444 0.01437 0.44854 D108 2.57312 0.00011 0.00000 0.01346 0.01334 2.58646 D109 1.89596 0.00021 0.00000 0.05843 0.05827 1.95422 D110 -0.08564 0.00025 0.00000 0.04716 0.04702 -0.03862 D111 -2.32220 0.00026 0.00000 0.05000 0.05016 -2.27204 D112 -2.14063 -0.00002 0.00000 0.04703 0.04718 -2.09345 D113 -0.00169 -0.00010 0.00000 0.04605 0.04615 0.04446 D114 -0.67885 0.00000 0.00000 0.09102 0.09108 -0.58777 D115 -2.66045 0.00004 0.00000 0.07976 0.07983 -2.58062 D116 1.38618 0.00006 0.00000 0.08260 0.08297 1.46915 D117 0.02350 0.00002 0.00000 -0.01205 -0.01209 0.01141 D118 2.90957 -0.00002 0.00000 -0.00947 -0.00958 2.89999 D119 -2.87292 -0.00007 0.00000 -0.00931 -0.00928 -2.88220 D120 0.01315 -0.00010 0.00000 -0.00673 -0.00677 0.00638 D121 -0.78104 -0.00012 0.00000 -0.01142 -0.01131 -0.79234 D122 2.10503 -0.00016 0.00000 -0.00884 -0.00880 2.09624 D123 2.53438 0.00002 0.00000 0.00497 0.00496 2.53934 D124 -1.40605 -0.00004 0.00000 -0.00077 -0.00066 -1.40670 D125 2.08441 0.00010 0.00000 0.03396 0.03397 2.11838 D126 0.18254 -0.00004 0.00000 0.03726 0.03734 0.21988 D127 -1.88468 -0.00007 0.00000 0.04084 0.04069 -1.84399 D128 0.39006 0.00012 0.00000 0.00428 0.00427 0.39432 D129 2.73281 0.00006 0.00000 -0.00145 -0.00135 2.73146 D130 -0.05991 0.00020 0.00000 0.03328 0.03328 -0.02663 D131 -1.96178 0.00006 0.00000 0.03657 0.03664 -1.92514 D132 2.25418 0.00002 0.00000 0.04016 0.03999 2.29418 D133 -0.76888 -0.00019 0.00000 -0.00153 -0.00181 -0.77069 D134 -1.84755 0.00008 0.00000 0.00344 0.00347 -1.84408 D135 -1.75296 -0.00012 0.00000 -0.02104 -0.02093 -1.77389 D136 -2.19032 0.00012 0.00000 -0.03069 -0.02964 -2.21996 D137 -2.24118 0.00000 0.00000 0.00779 0.00798 -2.23320 D138 0.08451 -0.00007 0.00000 -0.00217 -0.00226 0.08225 D139 2.83107 -0.00004 0.00000 0.00364 0.00350 2.83457 D140 2.35629 -0.00004 0.00000 0.00513 0.00475 2.36104 D141 1.27761 0.00023 0.00000 0.01010 0.01004 1.28765 D142 1.37221 0.00003 0.00000 -0.01438 -0.01436 1.35784 D143 0.93484 0.00027 0.00000 -0.02403 -0.02307 0.91177 D144 0.88399 0.00015 0.00000 0.01445 0.01454 0.89853 D145 -3.07352 0.00008 0.00000 0.00449 0.00431 -3.06921 D146 -0.32695 0.00011 0.00000 0.01030 0.01006 -0.31689 D147 -0.15145 0.00030 0.00000 0.00734 0.00750 -0.14395 D148 3.00478 0.00016 0.00000 0.00143 0.00166 3.00644 D149 0.97105 -0.00023 0.00000 -0.01869 -0.01903 0.95201 D150 0.63963 -0.00025 0.00000 -0.05454 -0.05484 0.58479 D151 2.29987 0.00006 0.00000 -0.00923 -0.00928 2.29059 D152 -1.23899 0.00000 0.00000 -0.01994 -0.01998 -1.25898 D153 1.35044 -0.00032 0.00000 -0.02378 -0.02418 1.32625 D154 1.01901 -0.00035 0.00000 -0.05963 -0.05999 0.95903 D155 2.67926 -0.00004 0.00000 -0.01432 -0.01443 2.66483 D156 -0.85960 -0.00010 0.00000 -0.02503 -0.02513 -0.88474 D157 0.48890 -0.00030 0.00000 -0.05360 -0.05367 0.43523 D158 0.15748 -0.00032 0.00000 -0.08945 -0.08948 0.06800 D159 1.81773 -0.00001 0.00000 -0.04414 -0.04392 1.77381 D160 -1.72114 -0.00007 0.00000 -0.05486 -0.05462 -1.77576 D161 -1.32037 -0.00015 0.00000 -0.01196 -0.01232 -1.33269 D162 -1.65179 -0.00017 0.00000 -0.04781 -0.04812 -1.69992 D163 0.00845 0.00014 0.00000 -0.00251 -0.00257 0.00589 D164 2.75277 0.00008 0.00000 -0.01322 -0.01327 2.73950 D165 2.25028 -0.00020 0.00000 -0.01875 -0.01908 2.23120 D166 1.91886 -0.00022 0.00000 -0.05460 -0.05488 1.86398 D167 -2.70408 0.00008 0.00000 -0.00929 -0.00933 -2.71340 D168 0.04024 0.00003 0.00000 -0.02000 -0.02003 0.02021 D169 1.81049 0.00010 0.00000 0.01659 0.01641 1.82691 D170 -1.31529 -0.00017 0.00000 0.01117 0.01095 -1.30434 D171 0.75854 0.00034 0.00000 0.00579 0.00599 0.76453 D172 -2.36725 0.00007 0.00000 0.00038 0.00053 -2.36671 D173 1.37491 0.00037 0.00000 0.02505 0.02513 1.40003 D174 -1.75088 0.00010 0.00000 0.01964 0.01967 -1.73121 D175 2.18385 0.00005 0.00000 0.02304 0.02286 2.20670 D176 -0.94194 -0.00023 0.00000 0.01763 0.01740 -0.92454 D177 -0.09872 0.00002 0.00000 0.00681 0.00697 -0.09174 D178 3.05868 -0.00025 0.00000 0.00140 0.00152 3.06020 D179 -2.87139 0.00013 0.00000 0.01567 0.01577 -2.85562 D180 0.28601 -0.00014 0.00000 0.01026 0.01032 0.29632 D181 0.15670 -0.00031 0.00000 -0.00920 -0.00936 0.14734 D182 -2.99891 -0.00008 0.00000 -0.00444 -0.00454 -3.00346 Item Value Threshold Converged? Maximum Force 0.004599 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.120089 0.001800 NO RMS Displacement 0.019933 0.001200 NO Predicted change in Energy=-2.556977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762688 -0.275193 -0.405876 2 6 0 -0.335292 0.145394 -0.107851 3 6 0 -1.998801 2.272345 -0.436064 4 6 0 -2.722330 0.944064 -0.565182 5 1 0 -1.738388 -0.825465 -1.340682 6 1 0 -2.125398 -0.958630 0.349917 7 1 0 -3.159031 0.918528 -1.558025 8 1 0 -3.542955 0.887886 0.137210 9 6 0 0.165902 1.298805 -0.651865 10 1 0 1.225754 1.443740 -0.723986 11 6 0 -0.689594 2.388157 -0.826741 12 1 0 -0.277066 3.355271 -1.036845 13 1 0 -2.615221 3.151555 -0.403910 14 1 0 0.344131 -0.629407 0.194385 15 6 0 -0.806624 3.257115 1.876995 16 6 0 -1.643493 2.040904 1.747259 17 6 0 -0.835652 0.947831 1.920483 18 6 0 0.542462 1.425616 2.174827 19 8 0 0.506385 2.812082 2.018502 20 1 0 -2.695173 2.091580 1.905440 21 1 0 -1.136530 -0.027709 2.224440 22 8 0 -1.093611 4.413709 1.865096 23 8 0 1.542217 0.837914 2.449771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517621 0.000000 3 C 2.558635 2.720093 0.000000 4 C 1.559769 2.558316 1.518057 0.000000 5 H 1.085012 2.105023 3.237681 2.168127 0.000000 6 H 1.081604 2.152417 3.327610 2.194078 1.739435 7 H 2.168453 3.267146 2.106597 1.084940 2.259862 8 H 2.194777 3.301583 2.151693 1.081636 2.894166 9 C 2.501488 1.370221 2.383335 2.911227 2.934845 10 H 3.462183 2.121836 3.341742 3.982745 3.783615 11 C 2.902084 2.381664 1.371154 2.507156 3.419280 12 H 3.973093 3.342115 2.120857 3.466367 4.439182 13 H 3.531207 3.784539 1.074253 2.215964 4.178884 14 H 2.219114 1.073907 3.782454 3.529297 2.594563 15 C 4.313092 3.720830 2.782319 3.870965 5.281013 16 C 3.164570 2.957327 2.224120 2.777469 4.214316 17 C 2.786957 2.237946 2.942884 3.120593 3.820302 18 C 3.855710 2.760442 3.740551 4.289337 4.756937 19 O 4.534045 3.512979 3.548543 4.537567 5.436439 20 H 3.437052 3.661970 2.449541 2.724244 4.467874 21 H 2.715121 2.472150 3.621055 3.352774 3.702532 22 O 5.252693 4.762991 3.271107 4.538437 6.175896 23 O 4.507342 3.247469 4.787948 5.223751 5.281736 6 7 8 9 10 6 H 0.000000 7 H 2.869209 0.000000 8 H 2.337591 1.738436 0.000000 9 C 3.368922 3.467119 3.814068 0.000000 10 H 4.260852 4.494197 4.877624 1.072144 0.000000 11 C 3.827145 2.965249 3.364771 1.396117 2.137999 12 H 4.893789 3.809864 4.258218 2.138570 2.451591 13 H 4.207351 2.571793 2.505533 3.350942 4.215705 14 H 2.496227 4.211791 4.173114 2.113269 2.432818 15 C 4.673717 4.775162 4.015919 3.343041 3.766164 16 C 3.343949 3.805455 2.744023 3.095225 3.833567 17 C 2.786523 4.183177 3.242398 2.782673 3.389474 18 C 4.016515 5.281323 4.596919 2.854483 2.978311 19 O 4.891699 5.460069 4.861989 3.088170 3.148188 20 H 3.471033 3.686028 2.300923 3.918425 4.765212 21 H 2.314802 4.392370 3.314471 3.424777 4.054474 22 O 5.676475 5.310368 4.627775 4.198106 4.572036 23 O 4.592206 6.178241 5.586538 3.424444 3.246523 11 12 13 14 15 11 C 0.000000 12 H 1.072209 0.000000 13 H 2.114143 2.430859 0.000000 14 H 3.349176 4.216571 4.838532 0.000000 15 C 2.842354 2.963196 2.912850 4.388675 0.000000 16 C 2.766945 3.368370 2.608703 3.673231 1.482009 17 C 3.105336 3.854034 3.664161 2.618965 2.309876 18 C 3.384355 3.835366 4.427157 2.860875 2.294151 19 O 3.115363 3.200624 3.965822 3.898406 1.393582 20 H 3.402222 4.012630 2.542250 4.423669 2.219437 21 H 3.917380 4.776945 4.382062 2.583703 3.319582 22 O 3.392945 3.195042 3.009438 5.503761 1.191726 23 O 4.256732 4.669408 5.548038 2.945371 3.420185 16 17 18 19 20 16 C 0.000000 17 C 1.370191 0.000000 18 C 2.310799 1.480596 0.000000 19 O 2.300057 2.299152 1.395718 0.000000 20 H 1.064716 2.183165 3.316377 3.283577 0.000000 21 H 2.182629 1.065173 2.221177 3.287246 2.650003 22 O 2.438537 3.475906 3.420726 2.269081 2.821155 23 O 3.476990 2.438542 1.191847 2.270745 4.452354 21 22 23 21 H 0.000000 22 O 4.456137 0.000000 23 O 2.824139 4.480596 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 -2.379607 0.802386 -0.492285 2 6 0 -1.242127 1.352334 0.348471 3 6 0 -1.266200 -1.366868 0.283133 4 6 0 -2.375977 -0.756177 -0.553496 5 1 0 -3.301926 1.131785 -0.025299 6 1 0 -2.361988 1.230013 -1.485608 7 1 0 -3.313433 -1.124586 -0.150327 8 1 0 -2.318194 -1.105436 -1.575561 9 6 0 -0.808334 0.660804 1.448978 10 1 0 -0.254438 1.163754 2.216919 11 6 0 -0.827240 -0.734842 1.417998 12 1 0 -0.292699 -1.287003 2.165673 13 1 0 -1.121121 -2.426728 0.184809 14 1 0 -1.066663 2.410308 0.292082 15 6 0 1.461219 -1.140731 -0.218212 16 6 0 0.349077 -0.686343 -1.085981 17 6 0 0.340978 0.683824 -1.085153 18 6 0 1.450772 1.153386 -0.224901 19 8 0 2.003946 0.009197 0.352037 20 1 0 -0.043329 -1.328701 -1.838984 21 1 0 -0.074840 1.321100 -1.830518 22 8 0 1.877445 -2.231816 0.019490 23 8 0 1.860267 2.248726 0.005411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364740 0.8947131 0.6723735 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 824.6035530028 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) = -605.610329727 A.U. after 13 cycles Convg = 0.5449D-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 0.000075454 -0.000052060 0.000081020 2 6 -0.000124036 -0.000080134 0.000003994 3 6 -0.000120965 0.000214605 -0.000046535 4 6 0.000024472 0.000200815 -0.000092683 5 1 -0.000011270 -0.000042630 0.000021554 6 1 0.000010471 0.000003660 -0.000003234 7 1 0.000071724 -0.000116491 -0.000035831 8 1 -0.000105295 0.000008494 0.000025160 9 6 0.000012277 0.000097648 0.000014771 10 1 0.000022113 -0.000076172 0.000012657 11 6 -0.000052414 0.000093378 -0.000049234 12 1 -0.000015290 0.000010286 -0.000007315 13 1 0.000197804 -0.000000522 0.000016572 14 1 -0.000099875 -0.000122394 0.000015634 15 6 -0.000136379 0.000087422 0.000142059 16 6 0.000649364 0.000013101 0.000052800 17 6 0.000392446 0.000124340 0.000004111 18 6 -0.000163650 0.000269239 -0.000031245 19 8 -0.000292952 -0.000756067 -0.000036655 20 1 -0.000381141 -0.000109291 -0.000054251 21 1 0.000237858 0.000113876 0.000097367 22 8 0.000002017 -0.000076076 -0.000024802 23 8 -0.000192734 0.000194971 -0.000105916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756067 RMS 0.000170689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000596931 RMS 0.000062624 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 16 22 23 29 32 33 34 35 36 37 38 43 47 48 49 57 60 61 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 --- -0.03222 -0.00026 0.00191 0.00482 0.00602 Eigenvalues --- 0.00625 0.00776 0.00796 0.00982 0.01096 Eigenvalues --- 0.01212 0.01378 0.01517 0.01653 0.01877 Eigenvalues --- 0.01973 0.02062 0.02311 0.02382 0.02490 Eigenvalues --- 0.02617 0.02792 0.03167 0.03194 0.03500 Eigenvalues --- 0.03587 0.03848 0.03914 0.05069 0.06207 Eigenvalues --- 0.06401 0.06746 0.06878 0.08613 0.09826 Eigenvalues --- 0.11785 0.12756 0.13951 0.14470 0.16743 Eigenvalues --- 0.19046 0.20593 0.21619 0.22992 0.25048 Eigenvalues --- 0.26100 0.26500 0.27223 0.28096 0.28467 Eigenvalues --- 0.29732 0.30030 0.30248 0.33607 0.37476 Eigenvalues --- 0.39886 0.40217 0.40492 0.40591 0.40668 Eigenvalues --- 0.42292 0.82587 0.91587 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.33235 -0.30541 -0.22822 -0.22067 -0.21837 R7 R9 R15 R18 R22 1 -0.21304 -0.17671 -0.15931 -0.13990 -0.13575 RFO step: Lambda0=4.501281986D-11 Lambda=-3.65157528D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03049705 RMS(Int)= 0.00115703 Iteration 2 RMS(Cart)= 0.00099603 RMS(Int)= 0.00056212 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00056212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86789 -0.00008 0.00000 -0.00355 -0.00284 2.86505 R2 2.94754 0.00007 0.00000 0.00369 0.00475 2.95229 R3 2.05038 0.00000 0.00000 -0.00006 -0.00006 2.05032 R4 2.04393 -0.00001 0.00000 0.00013 0.00013 2.04406 R5 2.58934 0.00008 0.00000 0.00331 0.00398 2.59333 R6 2.02939 0.00001 0.00000 0.00102 0.00145 2.03084 R7 5.58854 -0.00002 0.00000 -0.02083 -0.02228 5.56626 R8 4.22911 0.00000 0.00000 -0.01734 -0.01748 4.21163 R9 4.67169 -0.00005 0.00000 -0.02197 -0.02149 4.65020 R10 2.86871 0.00004 0.00000 0.00004 0.00001 2.86873 R11 2.59110 -0.00002 0.00000 0.00009 0.00036 2.59146 R12 2.03004 -0.00011 0.00000 -0.00217 -0.00199 2.02806 R13 4.20298 0.00002 0.00000 0.01198 0.01199 4.21496 R14 5.56125 0.00006 0.00000 0.02282 0.02194 5.58318 R15 4.62896 0.00008 0.00000 0.02626 0.02652 4.65548 R16 2.05024 0.00001 0.00000 0.00001 0.00001 2.05025 R17 2.04400 0.00007 0.00000 0.00003 0.00181 2.04580 R18 5.24866 -0.00001 0.00000 0.02507 0.02402 5.27268 R19 5.18545 0.00001 0.00000 0.10860 0.10780 5.29326 R20 2.02606 0.00001 0.00000 0.00022 0.00022 2.02628 R21 2.63828 0.00009 0.00000 -0.00038 0.00028 2.63856 R22 5.25849 0.00001 0.00000 -0.02108 -0.02060 5.23789 R23 2.02618 0.00000 0.00000 -0.00002 -0.00002 2.02616 R24 4.92973 0.00000 0.00000 0.00469 0.00470 4.93443 R25 4.94913 0.00001 0.00000 -0.00613 -0.00602 4.94311 R26 2.80059 -0.00032 0.00000 -0.01023 -0.01051 2.79008 R27 2.63349 -0.00018 0.00000 -0.00085 -0.00042 2.63307 R28 2.25204 -0.00007 0.00000 -0.00152 -0.00152 2.25052 R29 2.58929 -0.00002 0.00000 0.00241 0.00274 2.59203 R30 2.01202 0.00027 0.00000 0.00672 0.00679 2.01881 R31 2.79792 -0.00045 0.00000 -0.00688 -0.00695 2.79098 R32 2.01289 -0.00008 0.00000 -0.00111 -0.00105 2.01184 R33 2.63752 -0.00060 0.00000 -0.01597 -0.01550 2.62202 R34 2.25226 -0.00028 0.00000 -0.00157 -0.00157 2.25069 A1 1.96285 -0.00001 0.00000 0.00084 -0.00001 1.96285 A2 1.86364 0.00001 0.00000 0.00216 0.00291 1.86656 A3 1.93189 0.00000 0.00000 -0.00006 -0.00028 1.93162 A4 1.89887 0.00000 0.00000 -0.00263 -0.00256 1.89631 A5 1.93797 0.00001 0.00000 0.00226 0.00274 1.94071 A6 1.86407 -0.00001 0.00000 -0.00287 -0.00304 1.86103 A7 2.09364 0.00001 0.00000 0.00682 0.00663 2.10027 A8 2.03798 -0.00003 0.00000 -0.00854 -0.00788 2.03010 A9 1.45530 0.00001 0.00000 -0.01891 -0.01963 1.43567 A10 1.63791 0.00001 0.00000 0.00036 -0.00025 1.63766 A11 1.43137 0.00003 0.00000 0.01808 0.01789 1.44926 A12 2.08018 0.00003 0.00000 0.00101 0.00075 2.08093 A13 1.44176 -0.00002 0.00000 0.01302 0.01331 1.45507 A14 2.15563 -0.00004 0.00000 -0.00352 -0.00423 2.15140 A15 2.17215 0.00000 0.00000 0.01029 0.00992 2.18207 A16 1.45959 -0.00001 0.00000 -0.01602 -0.01556 1.44403 A17 0.80890 -0.00001 0.00000 0.00508 0.00536 0.81426 A18 2.09989 -0.00002 0.00000 -0.00882 -0.00856 2.09133 A19 2.03217 0.00005 0.00000 0.00655 0.00667 2.03884 A20 1.43304 -0.00003 0.00000 0.02438 0.02394 1.45698 A21 1.45175 -0.00003 0.00000 -0.01074 -0.01103 1.44073 A22 2.07978 -0.00003 0.00000 -0.00045 -0.00066 2.07912 A23 1.70717 -0.00001 0.00000 0.00316 0.00323 1.71041 A24 1.45935 0.00000 0.00000 -0.01473 -0.01433 1.44502 A25 2.15320 0.00005 0.00000 0.00515 0.00455 2.15775 A26 2.17874 0.00001 0.00000 -0.00580 -0.00630 2.17244 A27 1.43907 0.00000 0.00000 0.01527 0.01561 1.45468 A28 0.81441 0.00003 0.00000 -0.00309 -0.00294 0.81147 A29 1.96281 0.00003 0.00000 0.00038 -0.00084 1.96197 A30 1.89939 -0.00004 0.00000 -0.00844 -0.00736 1.89202 A31 1.93891 -0.00001 0.00000 0.00091 0.00168 1.94059 A32 1.55548 -0.00002 0.00000 -0.03618 -0.03681 1.51867 A33 1.86531 0.00005 0.00000 -0.00452 -0.00302 1.86229 A34 1.93031 -0.00002 0.00000 0.00453 0.00420 1.93451 A35 1.86257 -0.00001 0.00000 0.00701 0.00517 1.86774 A36 2.75856 0.00007 0.00000 0.01691 0.01381 2.77237 A37 2.09680 -0.00002 0.00000 -0.00450 -0.00434 2.09246 A38 2.07420 0.00001 0.00000 0.00132 0.00105 2.07525 A39 2.08500 0.00001 0.00000 0.00250 0.00257 2.08756 A40 2.02087 -0.00001 0.00000 -0.00562 -0.00538 2.01549 A41 1.56445 0.00001 0.00000 0.00152 0.00129 1.56574 A42 2.07543 -0.00001 0.00000 -0.00102 -0.00137 2.07406 A43 2.09368 -0.00001 0.00000 0.00180 0.00198 2.09566 A44 2.08584 0.00002 0.00000 -0.00036 -0.00025 2.08560 A45 1.85340 -0.00022 0.00000 -0.00705 -0.00766 1.84574 A46 2.29108 0.00009 0.00000 0.00518 0.00548 2.29656 A47 2.13867 0.00013 0.00000 0.00184 0.00214 2.14080 A48 1.07194 0.00003 0.00000 0.00315 0.00336 1.07530 A49 0.92284 0.00000 0.00000 0.00046 0.00068 0.92351 A50 1.23325 0.00001 0.00000 0.00330 0.00337 1.23662 A51 1.49110 0.00000 0.00000 0.00239 0.00264 1.49374 A52 1.90829 0.00003 0.00000 0.02646 0.02711 1.93539 A53 2.16596 -0.00003 0.00000 -0.03296 -0.03347 2.13249 A54 0.87259 0.00001 0.00000 -0.01528 -0.01499 0.85760 A55 1.66167 -0.00001 0.00000 -0.02361 -0.02313 1.63854 A56 0.84584 0.00000 0.00000 -0.00151 -0.00136 0.84448 A57 2.23483 0.00000 0.00000 -0.02421 -0.02412 2.21072 A58 1.59003 0.00001 0.00000 0.02678 0.02629 1.61631 A59 1.32721 -0.00002 0.00000 -0.01497 -0.01472 1.31249 A60 0.97304 0.00001 0.00000 -0.01600 -0.01560 0.95744 A61 2.47686 -0.00001 0.00000 -0.05467 -0.05456 2.42230 A62 1.71842 0.00001 0.00000 0.04997 0.04900 1.76743 A63 0.95627 -0.00003 0.00000 -0.02221 -0.02062 0.93565 A64 1.50389 -0.00002 0.00000 -0.03908 -0.03874 1.46515 A65 2.29630 0.00001 0.00000 0.00450 0.00327 2.29957 A66 1.30188 0.00000 0.00000 0.02388 0.02429 1.32617 A67 1.88670 0.00002 0.00000 0.00278 0.00327 1.88997 A68 2.10100 -0.00001 0.00000 0.00468 0.00436 2.10535 A69 2.21624 -0.00001 0.00000 -0.00368 -0.00387 2.21237 A70 1.07468 0.00002 0.00000 -0.00216 -0.00205 1.07263 A71 1.63414 0.00000 0.00000 0.01949 0.02015 1.65429 A72 0.85695 0.00000 0.00000 -0.00097 -0.00089 0.85606 A73 1.49205 0.00002 0.00000 -0.00166 -0.00147 1.49058 A74 1.93928 -0.00003 0.00000 -0.02990 -0.02971 1.90957 A75 2.12829 0.00005 0.00000 0.03974 0.03949 2.16778 A76 0.80177 0.00002 0.00000 0.00353 0.00362 0.80539 A77 1.56552 -0.00001 0.00000 0.01380 0.01342 1.57894 A78 1.35215 -0.00002 0.00000 -0.00401 -0.00321 1.34893 A79 2.07256 0.00001 0.00000 -0.00174 -0.00217 2.07039 A80 2.29522 0.00000 0.00000 -0.00126 -0.00272 2.29250 A81 1.45883 0.00001 0.00000 0.03639 0.03702 1.49585 A82 1.33230 -0.00003 0.00000 -0.02260 -0.02192 1.31038 A83 1.88921 -0.00003 0.00000 -0.00365 -0.00383 1.88538 A84 2.21450 0.00004 0.00000 0.00569 0.00576 2.22026 A85 2.10533 -0.00001 0.00000 -0.00677 -0.00673 2.09860 A86 1.85174 -0.00002 0.00000 -0.00003 -0.00027 1.85146 A87 2.29331 0.00009 0.00000 0.00029 0.00042 2.29373 A88 2.13809 -0.00007 0.00000 -0.00027 -0.00015 2.13794 A89 1.93152 0.00024 0.00000 0.00564 0.00600 1.93753 D1 -0.59223 0.00003 0.00000 0.05512 0.05543 -0.53680 D2 2.94923 0.00001 0.00000 0.05690 0.05670 3.00593 D3 0.76046 0.00001 0.00000 0.05715 0.05728 0.81774 D4 1.18039 0.00001 0.00000 0.05210 0.05211 1.23250 D5 1.57603 0.00000 0.00000 0.06337 0.06302 1.63904 D6 1.48934 0.00003 0.00000 0.05377 0.05415 1.54349 D7 -1.25239 0.00001 0.00000 0.05555 0.05542 -1.19697 D8 2.84203 0.00001 0.00000 0.05580 0.05600 2.89803 D9 -3.02123 0.00001 0.00000 0.05075 0.05083 -2.97040 D10 -2.62559 0.00000 0.00000 0.06202 0.06174 -2.56385 D11 -2.77121 0.00002 0.00000 0.05155 0.05205 -2.71916 D12 0.77025 0.00000 0.00000 0.05334 0.05331 0.82356 D13 -1.41852 0.00000 0.00000 0.05358 0.05389 -1.36463 D14 -0.99859 0.00000 0.00000 0.04854 0.04872 -0.94986 D15 -0.60295 -0.00001 0.00000 0.05981 0.05963 -0.54332 D16 0.03663 -0.00002 0.00000 -0.07727 -0.07734 -0.04071 D17 2.09990 0.00003 0.00000 -0.08816 -0.08634 2.01356 D18 -2.13760 -0.00001 0.00000 -0.08422 -0.08355 -2.22115 D19 -0.81698 -0.00001 0.00000 -0.05318 -0.05288 -0.86986 D20 -2.02426 -0.00002 0.00000 -0.07876 -0.07928 -2.10355 D21 0.03901 0.00003 0.00000 -0.08964 -0.08828 -0.04927 D22 2.08469 -0.00002 0.00000 -0.08571 -0.08549 1.99920 D23 -2.87788 -0.00002 0.00000 -0.05467 -0.05482 -2.93270 D24 2.21227 -0.00002 0.00000 -0.07498 -0.07561 2.13667 D25 -2.00764 0.00003 0.00000 -0.08586 -0.08460 -2.09224 D26 0.03804 -0.00001 0.00000 -0.08193 -0.08182 -0.04378 D27 1.35866 -0.00001 0.00000 -0.05089 -0.05115 1.30751 D28 -2.78946 0.00000 0.00000 -0.00455 -0.00515 -2.79461 D29 0.60182 0.00000 0.00000 -0.00184 -0.00231 0.59951 D30 -0.05734 0.00000 0.00000 -0.00849 -0.00835 -0.06569 D31 -2.94924 0.00000 0.00000 -0.00578 -0.00552 -2.95475 D32 2.13339 0.00000 0.00000 0.01152 0.01150 2.14489 D33 -0.75851 0.00000 0.00000 0.01423 0.01434 -0.74417 D34 1.73256 -0.00002 0.00000 -0.03262 -0.03242 1.70014 D35 -1.15934 -0.00002 0.00000 -0.02991 -0.02958 -1.18892 D36 -1.13360 -0.00002 0.00000 -0.02214 -0.02193 -1.15553 D37 -0.46523 -0.00002 0.00000 -0.02804 -0.02774 -0.49298 D38 -0.18721 -0.00001 0.00000 -0.04105 -0.04052 -0.22773 D39 -1.15112 -0.00002 0.00000 -0.02352 -0.02335 -1.17447 D40 -2.62264 0.00000 0.00000 0.02032 0.02054 -2.60210 D41 0.03425 -0.00001 0.00000 0.02030 0.01982 0.05408 D42 0.98635 -0.00001 0.00000 -0.01369 -0.01371 0.97264 D43 1.65472 -0.00001 0.00000 -0.01959 -0.01952 1.63520 D44 1.93274 0.00000 0.00000 -0.03261 -0.03229 1.90045 D45 0.96883 -0.00001 0.00000 -0.01508 -0.01513 0.95371 D46 -0.50269 0.00001 0.00000 0.02876 0.02877 -0.47392 D47 2.15420 0.00000 0.00000 0.02874 0.02805 2.18226 D48 3.08922 0.00001 0.00000 -0.00047 -0.00031 3.08891 D49 -2.52560 0.00001 0.00000 -0.00637 -0.00612 -2.53172 D50 -2.24758 0.00002 0.00000 -0.01938 -0.01889 -2.26647 D51 3.07170 0.00001 0.00000 -0.00186 -0.00173 3.06997 D52 1.60018 0.00003 0.00000 0.04198 0.04217 1.64234 D53 -2.02612 0.00002 0.00000 0.04197 0.04145 -1.98466 D54 -2.62162 -0.00005 0.00000 -0.06486 -0.06478 -2.68640 D55 -1.95325 -0.00005 0.00000 -0.07076 -0.07059 -2.02384 D56 -1.67523 -0.00004 0.00000 -0.08378 -0.08337 -1.75860 D57 -2.63914 -0.00005 0.00000 -0.06625 -0.06620 -2.70534 D58 2.17253 -0.00003 0.00000 -0.02241 -0.02231 2.15022 D59 -1.45377 -0.00004 0.00000 -0.02243 -0.02302 -1.47679 D60 -1.13257 -0.00002 0.00000 -0.00281 -0.00253 -1.13509 D61 -3.08892 0.00002 0.00000 0.04205 0.04236 -3.04656 D62 0.53780 0.00002 0.00000 0.06056 0.06052 0.59832 D63 -1.54544 0.00002 0.00000 0.07362 0.07195 -1.47349 D64 2.71676 0.00001 0.00000 0.06550 0.06534 2.78210 D65 -3.00375 0.00002 0.00000 0.05334 0.05374 -2.95001 D66 1.19619 0.00002 0.00000 0.06640 0.06517 1.26136 D67 -0.82478 0.00001 0.00000 0.05828 0.05855 -0.76623 D68 -0.82028 0.00002 0.00000 0.06039 0.06047 -0.75981 D69 -2.90352 0.00003 0.00000 0.07345 0.07190 -2.83162 D70 1.35869 0.00002 0.00000 0.06533 0.06528 1.42397 D71 -1.64165 -0.00001 0.00000 0.06352 0.06409 -1.57756 D72 2.55829 -0.00001 0.00000 0.07658 0.07552 2.63381 D73 0.53731 -0.00002 0.00000 0.06846 0.06891 0.60622 D74 -0.59908 0.00001 0.00000 -0.00806 -0.00793 -0.60701 D75 2.79668 0.00001 0.00000 -0.00984 -0.00949 2.78719 D76 2.95324 0.00000 0.00000 -0.00215 -0.00258 2.95066 D77 0.06581 0.00000 0.00000 -0.00393 -0.00415 0.06167 D78 1.13284 -0.00002 0.00000 -0.00044 -0.00079 1.13205 D79 -1.75458 -0.00002 0.00000 -0.00223 -0.00236 -1.75694 D80 0.74426 -0.00001 0.00000 0.01382 0.01364 0.75790 D81 -2.14316 -0.00001 0.00000 0.01204 0.01207 -2.13109 D82 1.19390 -0.00001 0.00000 -0.02650 -0.02696 1.16694 D83 -1.69352 -0.00001 0.00000 -0.02828 -0.02853 -1.72205 D84 -0.98369 -0.00002 0.00000 0.00307 0.00294 -0.98076 D85 -2.51936 0.00000 0.00000 -0.00685 -0.00676 -2.52612 D86 0.92234 0.00001 0.00000 0.04589 0.04626 0.96859 D87 1.15779 -0.00004 0.00000 -0.02544 -0.02545 1.13235 D88 1.72281 -0.00002 0.00000 -0.01967 -0.01960 1.70320 D89 1.17676 -0.00004 0.00000 -0.02746 -0.02736 1.14940 D90 2.59636 -0.00001 0.00000 0.01535 0.01565 2.61201 D91 -0.05937 -0.00001 0.00000 0.01309 0.01373 -0.04564 D92 -0.96957 -0.00002 0.00000 -0.01445 -0.01458 -0.98415 D93 -0.40456 -0.00001 0.00000 -0.00868 -0.00874 -0.41330 D94 -0.95061 -0.00003 0.00000 -0.01647 -0.01649 -0.96710 D95 0.46900 0.00000 0.00000 0.02634 0.02651 0.49551 D96 -2.18674 0.00001 0.00000 0.02408 0.02459 -2.16214 D97 -3.08663 0.00001 0.00000 -0.00119 -0.00151 -3.08813 D98 -2.52161 0.00002 0.00000 0.00458 0.00434 -2.51727 D99 -3.06766 0.00001 0.00000 -0.00322 -0.00342 -3.07108 D100 -1.64806 0.00004 0.00000 0.03959 0.03959 -1.60847 D101 1.97939 0.00004 0.00000 0.03734 0.03767 2.01706 D102 2.69455 -0.00006 0.00000 -0.06283 -0.06296 2.63159 D103 -3.02362 -0.00005 0.00000 -0.05706 -0.05711 -3.08074 D104 2.71351 -0.00007 0.00000 -0.06485 -0.06487 2.64864 D105 -2.15007 -0.00004 0.00000 -0.02204 -0.02186 -2.17193 D106 1.47738 -0.00004 0.00000 -0.02430 -0.02378 1.45360 D107 0.44854 0.00000 0.00000 0.02489 0.02462 0.47316 D108 2.58646 0.00000 0.00000 0.03114 0.03082 2.61727 D109 1.95422 0.00004 0.00000 0.08473 0.08424 2.03847 D110 -0.03862 0.00000 0.00000 0.06686 0.06679 0.02817 D111 -2.27204 0.00002 0.00000 0.07621 0.07638 -2.19566 D112 -2.09345 0.00000 0.00000 0.16014 0.16091 -1.93254 D113 0.04446 0.00000 0.00000 0.16638 0.16711 0.21157 D114 -0.58777 0.00004 0.00000 0.21997 0.22054 -0.36724 D115 -2.58062 0.00001 0.00000 0.20211 0.20308 -2.37753 D116 1.46915 0.00002 0.00000 0.21146 0.21267 1.68182 D117 0.01141 0.00000 0.00000 -0.02055 -0.02056 -0.00915 D118 2.89999 0.00000 0.00000 -0.01845 -0.01867 2.88132 D119 -2.88220 0.00000 0.00000 -0.01684 -0.01673 -2.89894 D120 0.00638 0.00000 0.00000 -0.01475 -0.01484 -0.00846 D121 -0.79234 0.00000 0.00000 -0.02176 -0.02150 -0.81384 D122 2.09624 -0.00001 0.00000 -0.01967 -0.01961 2.07663 D123 2.53934 0.00001 0.00000 0.00986 0.00982 2.54916 D124 -1.40670 0.00000 0.00000 0.00022 0.00034 -1.40637 D125 2.11838 0.00001 0.00000 0.04812 0.04820 2.16659 D126 0.21988 0.00004 0.00000 0.05481 0.05506 0.27494 D127 -1.84399 0.00006 0.00000 0.06462 0.06442 -1.77957 D128 0.39432 -0.00001 0.00000 0.00782 0.00778 0.40210 D129 2.73146 -0.00001 0.00000 -0.00182 -0.00171 2.72976 D130 -0.02663 0.00000 0.00000 0.04609 0.04616 0.01952 D131 -1.92514 0.00002 0.00000 0.05277 0.05301 -1.87212 D132 2.29418 0.00005 0.00000 0.06258 0.06238 2.35656 D133 -0.77069 0.00001 0.00000 0.01602 0.01530 -0.75539 D134 -1.84408 -0.00001 0.00000 0.02323 0.02333 -1.82075 D135 -1.77389 0.00000 0.00000 -0.00520 -0.00482 -1.77871 D136 -2.21996 -0.00003 0.00000 -0.01144 -0.00900 -2.22896 D137 -2.23320 0.00002 0.00000 0.03035 0.03065 -2.20254 D138 0.08225 0.00002 0.00000 0.02080 0.02057 0.10281 D139 2.83457 0.00003 0.00000 0.02857 0.02840 2.86296 D140 2.36104 0.00000 0.00000 0.01228 0.01132 2.37236 D141 1.28765 -0.00003 0.00000 0.01948 0.01936 1.30700 D142 1.35784 -0.00002 0.00000 -0.00895 -0.00880 1.34905 D143 0.91177 -0.00005 0.00000 -0.01518 -0.01297 0.89879 D144 0.89853 0.00000 0.00000 0.02660 0.02668 0.92521 D145 -3.06921 0.00001 0.00000 0.01705 0.01659 -3.05262 D146 -0.31689 0.00002 0.00000 0.02483 0.02442 -0.29247 D147 -0.14395 -0.00004 0.00000 -0.01906 -0.01868 -0.16263 D148 3.00644 -0.00003 0.00000 -0.01575 -0.01518 2.99126 D149 0.95201 0.00000 0.00000 -0.02999 -0.03052 0.92149 D150 0.58479 -0.00002 0.00000 -0.07654 -0.07659 0.50819 D151 2.29059 -0.00003 0.00000 -0.02923 -0.02911 2.26148 D152 -1.25898 -0.00003 0.00000 -0.04361 -0.04354 -1.30252 D153 1.32625 0.00001 0.00000 -0.04161 -0.04253 1.28372 D154 0.95903 -0.00001 0.00000 -0.08816 -0.08860 0.87043 D155 2.66483 -0.00001 0.00000 -0.04085 -0.04112 2.62371 D156 -0.88474 -0.00001 0.00000 -0.05523 -0.05555 -0.94028 D157 0.43523 -0.00001 0.00000 -0.06724 -0.06758 0.36765 D158 0.06800 -0.00003 0.00000 -0.11380 -0.11365 -0.04564 D159 1.77381 -0.00003 0.00000 -0.06648 -0.06616 1.70764 D160 -1.77576 -0.00004 0.00000 -0.08086 -0.08059 -1.85635 D161 -1.33269 -0.00001 0.00000 -0.01633 -0.01711 -1.34980 D162 -1.69992 -0.00003 0.00000 -0.06288 -0.06318 -1.76310 D163 0.00589 -0.00003 0.00000 -0.01556 -0.01570 -0.00981 D164 2.73950 -0.00003 0.00000 -0.02994 -0.03013 2.70938 D165 2.23120 -0.00002 0.00000 -0.02732 -0.02808 2.20312 D166 1.86398 -0.00004 0.00000 -0.07387 -0.07415 1.78983 D167 -2.71340 -0.00004 0.00000 -0.02656 -0.02667 -2.74007 D168 0.02021 -0.00004 0.00000 -0.04094 -0.04110 -0.02088 D169 1.82691 0.00000 0.00000 0.00675 0.00638 1.83328 D170 -1.30434 0.00002 0.00000 0.00759 0.00713 -1.29721 D171 0.76453 -0.00002 0.00000 -0.00310 -0.00265 0.76188 D172 -2.36671 0.00000 0.00000 -0.00226 -0.00190 -2.36861 D173 1.40003 -0.00001 0.00000 0.01857 0.01879 1.41883 D174 -1.73121 0.00001 0.00000 0.01941 0.01955 -1.71166 D175 2.20670 0.00001 0.00000 0.01468 0.01408 2.22078 D176 -0.92454 0.00003 0.00000 0.01553 0.01484 -0.90971 D177 -0.09174 0.00001 0.00000 0.00412 0.00444 -0.08730 D178 3.06020 0.00003 0.00000 0.00497 0.00520 3.06540 D179 -2.85562 0.00000 0.00000 0.01404 0.01428 -2.84134 D180 0.29632 0.00001 0.00000 0.01489 0.01503 0.31135 D181 0.14734 0.00003 0.00000 0.01027 0.00988 0.15722 D182 -3.00346 0.00002 0.00000 0.00953 0.00921 -2.99425 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.155428 0.001800 NO RMS Displacement 0.030983 0.001200 NO Predicted change in Energy=-2.228493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.788592 -0.267328 -0.379145 2 6 0 -0.351192 0.131524 -0.108203 3 6 0 -1.983403 2.284784 -0.429095 4 6 0 -2.720163 0.967989 -0.595697 5 1 0 -1.785912 -0.863078 -1.285932 6 1 0 -2.162877 -0.905872 0.409642 7 1 0 -3.089241 0.944082 -1.615659 8 1 0 -3.584350 0.925197 0.054961 9 6 0 0.164703 1.279176 -0.655957 10 1 0 1.226793 1.401432 -0.738197 11 6 0 -0.671502 2.385916 -0.815452 12 1 0 -0.241651 3.348536 -1.010903 13 1 0 -2.583942 3.172970 -0.381757 14 1 0 0.317160 -0.660103 0.177381 15 6 0 -0.849248 3.247331 1.892095 16 6 0 -1.642548 2.009363 1.757895 17 6 0 -0.800438 0.938855 1.919969 18 6 0 0.562241 1.460034 2.149689 19 8 0 0.478038 2.836565 1.997146 20 1 0 -2.699433 2.020674 1.913285 21 1 0 -1.060636 -0.042065 2.241689 22 8 0 -1.169983 4.394182 1.904741 23 8 0 1.585178 0.905929 2.404803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516117 0.000000 3 C 2.560024 2.720958 0.000000 4 C 1.562283 2.559170 1.518065 0.000000 5 H 1.084983 2.105873 3.268365 2.168423 0.000000 6 H 1.081671 2.150943 3.303933 2.198324 1.737500 7 H 2.165218 3.229488 2.104351 1.084948 2.252381 8 H 2.198934 3.333144 2.155416 1.082592 2.868850 9 C 2.506724 1.372330 2.382661 2.902227 2.964966 10 H 3.465001 2.121226 3.343833 3.973241 3.808466 11 C 2.911693 2.384341 1.371344 2.501164 3.466875 12 H 3.983292 3.343058 2.122208 3.461563 4.494227 13 H 3.531039 3.782909 1.073202 2.219520 4.212371 14 H 2.213184 1.074674 3.785863 3.531808 2.570096 15 C 4.288791 3.735974 2.756942 3.858087 5.279456 16 C 3.125955 2.945539 2.230463 2.790181 4.187643 17 C 2.777995 2.228696 2.954494 3.164613 3.807352 18 C 3.860726 2.774414 3.716267 4.307370 4.765938 19 O 4.518686 3.526665 3.499972 4.521383 5.439801 20 H 3.364494 3.628985 2.463574 2.720950 4.402901 21 H 2.729366 2.460779 3.660439 3.438750 3.693805 22 O 5.227666 4.784623 3.249308 4.515977 6.180497 23 O 4.528712 3.265644 4.760986 5.248125 5.302373 6 7 8 9 10 6 H 0.000000 7 H 2.895225 0.000000 8 H 2.345037 1.742545 0.000000 9 C 3.365645 3.409028 3.832246 0.000000 10 H 4.258057 4.428009 4.899286 1.072262 0.000000 11 C 3.815877 2.926547 3.372833 1.396263 2.139790 12 H 4.879451 3.775698 4.264068 2.138542 2.453959 13 H 4.176190 2.597264 2.498805 3.349133 4.217475 14 H 2.502984 4.170368 4.213068 2.116246 2.432209 15 C 4.601346 4.756770 4.030900 3.375544 3.825667 16 C 3.253786 3.822121 2.801071 3.102581 3.851386 17 C 2.745969 4.211807 3.350912 2.771771 3.374832 18 C 4.006438 5.270425 4.676340 2.839436 2.963941 19 O 4.847725 5.418426 4.891667 3.092345 3.178418 20 H 3.333693 3.710047 2.331634 3.918431 4.777978 21 H 2.305969 4.468429 3.476565 3.412256 4.024393 22 O 5.595689 5.289608 4.613536 4.247567 4.656846 23 O 4.616406 6.165693 5.678569 3.394895 3.201939 11 12 13 14 15 11 C 0.000000 12 H 1.072199 0.000000 13 H 2.113048 2.431660 0.000000 14 H 3.352820 4.218231 4.839574 0.000000 15 C 2.846830 2.967628 2.860961 4.423662 0.000000 16 C 2.776118 3.379665 2.611190 3.669404 1.476448 17 C 3.097279 3.835208 3.670164 2.615780 2.309160 18 C 3.342370 3.768557 4.386438 2.906036 2.291961 19 O 3.071683 3.135033 3.892053 3.945138 1.393361 20 H 3.419344 4.044105 2.570670 4.393149 2.219982 21 H 3.923344 4.769305 4.420337 2.557667 3.314669 22 O 3.417757 3.233598 2.952747 5.544471 1.190923 23 O 4.201548 4.579376 5.503267 3.003621 3.416352 16 17 18 19 20 16 C 0.000000 17 C 1.371643 0.000000 18 C 2.305723 1.476921 0.000000 19 O 2.288753 2.289489 1.387514 0.000000 20 H 1.068308 2.185534 3.317940 3.281621 0.000000 21 H 2.186558 1.064618 2.213255 3.273199 2.654882 22 O 2.435619 3.475065 3.416112 2.269512 2.823620 23 O 3.471926 2.434607 1.191014 2.262586 4.454451 21 22 23 21 H 0.000000 22 O 4.450368 0.000000 23 O 2.815250 4.473128 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 -2.373521 0.761904 -0.547018 2 6 0 -1.263557 1.363612 0.292351 3 6 0 -1.239286 -1.356904 0.334959 4 6 0 -2.380194 -0.799565 -0.497040 5 1 0 -3.310895 1.126100 -0.139735 6 1 0 -2.318768 1.120314 -1.566114 7 1 0 -3.300039 -1.123140 -0.021333 8 1 0 -2.372897 -1.222969 -1.493374 9 6 0 -0.823714 0.721796 1.422793 10 1 0 -0.289443 1.269083 2.174308 11 6 0 -0.806019 -0.674215 1.442569 12 1 0 -0.251360 -1.184385 2.205255 13 1 0 -1.065449 -2.414050 0.271825 14 1 0 -1.119450 2.424714 0.201684 15 6 0 1.452325 -1.149254 -0.224362 16 6 0 0.345216 -0.684530 -1.083571 17 6 0 0.350297 0.687097 -1.087826 18 6 0 1.454354 1.142700 -0.219047 19 8 0 1.987528 -0.001545 0.356822 20 1 0 -0.068266 -1.324661 -1.832267 21 1 0 -0.038967 1.330041 -1.841820 22 8 0 1.870122 -2.240588 0.005276 23 8 0 1.872366 2.232522 0.017741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2381497 0.8968744 0.6739384 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 825.3654859740 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) = -605.610227130 A.U. after 13 cycles Convg = 0.5399D-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 -0.001377938 0.000348715 -0.000242092 2 6 0.000692115 0.000379843 0.000429736 3 6 0.000561351 -0.000853851 0.000069347 4 6 0.000700514 -0.000684005 0.000125221 5 1 0.000046291 0.000080156 -0.000083664 6 1 -0.000060015 0.000161731 0.000159151 7 1 -0.000678465 0.000384950 0.000265431 8 1 0.000722571 -0.000003212 -0.000366384 9 6 -0.000500524 -0.000409160 0.000096201 10 1 -0.000113972 0.000192014 -0.000021322 11 6 0.000534470 -0.000502820 0.000420556 12 1 0.000011455 -0.000068374 -0.000127564 13 1 -0.000519659 0.000338442 0.000020941 14 1 0.000079577 0.000689418 0.000078763 15 6 0.000838068 -0.001150532 -0.000700511 16 6 -0.005379812 -0.002528126 -0.000075138 17 6 -0.001524998 -0.000519721 -0.001012815 18 6 0.000446862 -0.001196645 0.000145295 19 8 0.002204057 0.005671923 0.000552571 20 1 0.002486416 0.000062088 0.000094444 21 1 -0.000874925 -0.000347747 -0.000370921 22 8 -0.000243367 0.001557069 0.000029668 23 8 0.001949930 -0.001602158 0.000513086 ------------------------------------------------------------------- Cartesian Forces: Max 0.005671923 RMS 0.001234782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004302921 RMS 0.000464015 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 16 17 18 19 21 22 29 31 35 36 48 49 50 56 57 58 59 60 61 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 --- -0.03152 -0.00075 0.00044 0.00458 0.00498 Eigenvalues --- 0.00642 0.00773 0.00795 0.00928 0.01098 Eigenvalues --- 0.01216 0.01390 0.01519 0.01626 0.01859 Eigenvalues --- 0.01971 0.02054 0.02315 0.02400 0.02567 Eigenvalues --- 0.02620 0.02812 0.03165 0.03196 0.03507 Eigenvalues --- 0.03604 0.03831 0.03917 0.05056 0.06238 Eigenvalues --- 0.06248 0.06770 0.06924 0.08609 0.09819 Eigenvalues --- 0.11841 0.12790 0.13979 0.14500 0.16801 Eigenvalues --- 0.19018 0.20608 0.21698 0.22958 0.25362 Eigenvalues --- 0.26393 0.26638 0.27705 0.28430 0.28602 Eigenvalues --- 0.29832 0.30066 0.30891 0.33909 0.37576 Eigenvalues --- 0.39887 0.40217 0.40494 0.40593 0.40670 Eigenvalues --- 0.42469 0.82828 0.92486 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.32469 -0.31222 -0.23833 -0.22469 -0.21335 R7 R9 R15 R18 R22 1 -0.21020 -0.17584 -0.16522 -0.14125 -0.13039 RFO step: Lambda0=2.947006932D-06 Lambda=-7.91861669D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.03455670 RMS(Int)= 0.00088660 Iteration 2 RMS(Cart)= 0.00073605 RMS(Int)= 0.00052164 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00052164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86505 0.00077 0.00000 0.00749 0.00766 2.87271 R2 2.95229 -0.00078 0.00000 -0.00459 -0.00413 2.94815 R3 2.05032 0.00003 0.00000 0.00024 0.00024 2.05056 R4 2.04406 0.00004 0.00000 0.00064 0.00064 2.04470 R5 2.59333 -0.00044 0.00000 0.00040 0.00141 2.59474 R6 2.03084 -0.00023 0.00000 0.00055 0.00133 2.03217 R7 5.56626 -0.00022 0.00000 0.00481 0.00305 5.56931 R8 4.21163 -0.00010 0.00000 0.01080 0.01044 4.22207 R9 4.65020 0.00000 0.00000 0.04588 0.04646 4.69666 R10 2.86873 -0.00010 0.00000 -0.00159 -0.00097 2.86776 R11 2.59146 0.00008 0.00000 0.00463 0.00497 2.59643 R12 2.02806 0.00054 0.00000 0.00522 0.00553 2.03358 R13 4.21496 -0.00001 0.00000 -0.03575 -0.03577 4.17919 R14 5.58318 -0.00039 0.00000 -0.02921 -0.03033 5.55285 R15 4.65548 -0.00048 0.00000 -0.04026 -0.03963 4.61585 R16 2.05025 -0.00003 0.00000 -0.00041 -0.00041 2.04985 R17 2.04580 -0.00057 0.00000 -0.00408 -0.00346 2.04234 R18 5.27268 -0.00002 0.00000 -0.08709 -0.08812 5.18456 R19 5.29326 -0.00019 0.00000 -0.18114 -0.18160 5.11166 R20 2.02628 -0.00009 0.00000 -0.00053 -0.00053 2.02575 R21 2.63856 -0.00056 0.00000 -0.00485 -0.00424 2.63432 R22 5.23789 -0.00020 0.00000 -0.02375 -0.02393 5.21395 R23 2.02616 -0.00003 0.00000 0.00010 0.00010 2.02626 R24 4.93443 0.00007 0.00000 -0.02378 -0.02334 4.91110 R25 4.94311 -0.00028 0.00000 0.03182 0.03180 4.97491 R26 2.79008 0.00268 0.00000 0.01415 0.01394 2.80402 R27 2.63307 0.00133 0.00000 0.00935 0.00972 2.64279 R28 2.25052 0.00157 0.00000 -0.00559 -0.00559 2.24493 R29 2.59203 -0.00019 0.00000 0.00328 0.00430 2.59633 R30 2.01881 -0.00188 0.00000 -0.01765 -0.01699 2.00182 R31 2.79098 0.00329 0.00000 0.02799 0.02793 2.81891 R32 2.01184 0.00029 0.00000 0.00367 0.00438 2.01622 R33 2.62202 0.00430 0.00000 0.03503 0.03531 2.65733 R34 2.25069 0.00253 0.00000 0.00627 0.00627 2.25696 A1 1.96285 0.00000 0.00000 0.00385 0.00366 1.96650 A2 1.86656 -0.00001 0.00000 -0.00796 -0.00777 1.85879 A3 1.93162 0.00001 0.00000 -0.00030 -0.00039 1.93123 A4 1.89631 -0.00002 0.00000 -0.00067 -0.00038 1.89594 A5 1.94071 -0.00005 0.00000 0.00384 0.00368 1.94438 A6 1.86103 0.00007 0.00000 0.00056 0.00051 1.86154 A7 2.10027 -0.00006 0.00000 -0.00399 -0.00390 2.09638 A8 2.03010 0.00021 0.00000 0.00045 0.00048 2.03058 A9 1.43567 -0.00012 0.00000 -0.00800 -0.00814 1.42753 A10 1.63766 -0.00003 0.00000 0.02169 0.02134 1.65901 A11 1.44926 -0.00010 0.00000 0.05038 0.05018 1.49944 A12 2.08093 -0.00015 0.00000 -0.00338 -0.00348 2.07745 A13 1.45507 0.00015 0.00000 0.00927 0.00948 1.46456 A14 2.15140 0.00015 0.00000 -0.02398 -0.02523 2.12617 A15 2.18207 -0.00006 0.00000 0.01422 0.01369 2.19575 A16 1.44403 0.00003 0.00000 -0.00842 -0.00754 1.43649 A17 0.81426 -0.00003 0.00000 -0.00162 -0.00113 0.81313 A18 2.09133 0.00012 0.00000 0.01219 0.01246 2.10379 A19 2.03884 -0.00025 0.00000 -0.00910 -0.00912 2.02972 A20 1.45698 0.00016 0.00000 0.00699 0.00706 1.46404 A21 1.44073 0.00011 0.00000 -0.05214 -0.05215 1.38858 A22 2.07912 0.00014 0.00000 -0.00467 -0.00478 2.07435 A23 1.71041 0.00006 0.00000 0.02427 0.02416 1.73457 A24 1.44502 -0.00003 0.00000 -0.00248 -0.00238 1.44265 A25 2.15775 -0.00033 0.00000 0.02645 0.02537 2.18312 A26 2.17244 -0.00011 0.00000 0.00455 0.00414 2.17658 A27 1.45468 0.00010 0.00000 0.02543 0.02581 1.48050 A28 0.81147 -0.00031 0.00000 0.00267 0.00320 0.81467 A29 1.96197 -0.00008 0.00000 -0.00696 -0.00777 1.95420 A30 1.89202 0.00012 0.00000 0.00750 0.00760 1.89962 A31 1.94059 -0.00007 0.00000 0.00136 0.00151 1.94210 A32 1.51867 0.00005 0.00000 0.02396 0.02366 1.54232 A33 1.86229 -0.00011 0.00000 0.00000 0.00117 1.86347 A34 1.93451 0.00014 0.00000 -0.00535 -0.00542 1.92909 A35 1.86774 0.00001 0.00000 0.00435 0.00377 1.87151 A36 2.77237 -0.00015 0.00000 -0.00053 -0.00291 2.76946 A37 2.09246 0.00007 0.00000 0.00084 0.00123 2.09369 A38 2.07525 0.00001 0.00000 -0.00457 -0.00507 2.07018 A39 2.08756 -0.00008 0.00000 0.00531 0.00534 2.09290 A40 2.01549 0.00001 0.00000 -0.00674 -0.00665 2.00883 A41 1.56574 0.00002 0.00000 -0.00316 -0.00348 1.56226 A42 2.07406 0.00000 0.00000 -0.00027 -0.00036 2.07370 A43 2.09566 0.00007 0.00000 0.00022 0.00028 2.09594 A44 2.08560 -0.00006 0.00000 -0.00181 -0.00188 2.08372 A45 1.84574 0.00162 0.00000 0.01011 0.00930 1.85504 A46 2.29656 -0.00060 0.00000 -0.00566 -0.00529 2.29127 A47 2.14080 -0.00102 0.00000 -0.00429 -0.00392 2.13688 A48 1.07530 -0.00014 0.00000 -0.00149 -0.00122 1.07408 A49 0.92351 0.00002 0.00000 0.00841 0.00865 0.93217 A50 1.23662 -0.00005 0.00000 0.01408 0.01417 1.25079 A51 1.49374 -0.00002 0.00000 0.00148 0.00178 1.49552 A52 1.93539 -0.00009 0.00000 0.03112 0.03131 1.96670 A53 2.13249 0.00007 0.00000 -0.04755 -0.04764 2.08485 A54 0.85760 -0.00005 0.00000 0.02599 0.02636 0.88396 A55 1.63854 0.00000 0.00000 -0.02397 -0.02325 1.61530 A56 0.84448 0.00000 0.00000 0.00884 0.00908 0.85356 A57 2.21072 -0.00002 0.00000 -0.00962 -0.01013 2.20059 A58 1.61631 0.00007 0.00000 0.03034 0.03048 1.64679 A59 1.31249 0.00005 0.00000 -0.04279 -0.04272 1.26978 A60 0.95744 -0.00004 0.00000 0.02288 0.02330 0.98074 A61 2.42230 -0.00004 0.00000 -0.02241 -0.02320 2.39910 A62 1.76743 0.00007 0.00000 0.04119 0.04132 1.80874 A63 0.93565 0.00014 0.00000 -0.05474 -0.05463 0.88102 A64 1.46515 -0.00001 0.00000 -0.04379 -0.04302 1.42213 A65 2.29957 -0.00001 0.00000 0.00126 -0.00070 2.29887 A66 1.32617 0.00009 0.00000 0.01951 0.02011 1.34628 A67 1.88997 -0.00016 0.00000 0.00128 0.00112 1.89109 A68 2.10535 0.00005 0.00000 0.00847 0.00813 2.11348 A69 2.21237 0.00009 0.00000 -0.00029 -0.00003 2.21234 A70 1.07263 -0.00011 0.00000 0.00087 0.00107 1.07370 A71 1.65429 0.00011 0.00000 0.01823 0.01907 1.67335 A72 0.85606 -0.00003 0.00000 0.00442 0.00471 0.86077 A73 1.49058 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0.00010 0.00000 -0.00877 -0.00898 -0.97609 D95 0.49551 0.00008 0.00000 0.03844 0.03844 0.53395 D96 -2.16214 -0.00001 0.00000 0.01750 0.01751 -2.14464 D97 -3.08813 -0.00005 0.00000 -0.00008 -0.00012 -3.08825 D98 -2.51727 -0.00010 0.00000 0.00610 0.00623 -2.51104 D99 -3.07108 -0.00002 0.00000 -0.00237 -0.00239 -3.07347 D100 -1.60847 -0.00005 0.00000 0.04485 0.04503 -1.56343 D101 2.01706 -0.00014 0.00000 0.02391 0.02410 2.04116 D102 2.63159 0.00019 0.00000 -0.07358 -0.07339 2.55820 D103 -3.08074 0.00015 0.00000 -0.06740 -0.06704 3.13541 D104 2.64864 0.00022 0.00000 -0.07587 -0.07566 2.57298 D105 -2.17193 0.00019 0.00000 -0.02865 -0.02823 -2.20016 D106 1.45360 0.00010 0.00000 -0.04959 -0.04917 1.40443 D107 0.47316 0.00015 0.00000 -0.01169 -0.01172 0.46144 D108 2.61727 0.00007 0.00000 -0.03476 -0.03440 2.58288 D109 2.03847 0.00004 0.00000 0.04735 0.04706 2.08552 D110 0.02817 0.00021 0.00000 0.02392 0.02404 0.05221 D111 -2.19566 0.00015 0.00000 0.02707 0.02758 -2.16808 D112 -1.93254 -0.00010 0.00000 -0.13048 -0.13050 -2.06305 D113 0.21157 -0.00018 0.00000 -0.15355 -0.15318 0.05839 D114 -0.36724 -0.00020 0.00000 -0.07144 -0.07173 -0.43896 D115 -2.37753 -0.00004 0.00000 -0.09487 -0.09474 -2.47227 D116 1.68182 -0.00010 0.00000 -0.09173 -0.09120 1.59062 D117 -0.00915 -0.00003 0.00000 0.01480 0.01480 0.00565 D118 2.88132 0.00002 0.00000 0.00658 0.00633 2.88765 D119 -2.89894 -0.00004 0.00000 0.00768 0.00793 -2.89101 D120 -0.00846 0.00001 0.00000 -0.00053 -0.00054 -0.00901 D121 -0.81384 -0.00004 0.00000 -0.00073 -0.00061 -0.81445 D122 2.07663 0.00001 0.00000 -0.00894 -0.00908 2.06755 D123 2.54916 0.00000 0.00000 0.00398 0.00391 2.55307 D124 -1.40637 0.00000 0.00000 -0.01091 -0.01108 -1.41745 D125 2.16659 0.00008 0.00000 0.05070 0.05062 2.21720 D126 0.27494 -0.00006 0.00000 0.05882 0.05906 0.33400 D127 -1.77957 -0.00027 0.00000 0.07400 0.07443 -1.70514 D128 0.40210 0.00007 0.00000 0.00171 0.00173 0.40383 D129 2.72976 0.00008 0.00000 -0.01317 -0.01326 2.71650 D130 0.01952 0.00016 0.00000 0.04843 0.04844 0.06797 D131 -1.87212 0.00001 0.00000 0.05656 0.05689 -1.81524 D132 2.35656 -0.00019 0.00000 0.07174 0.07225 2.42881 D133 -0.75539 -0.00009 0.00000 0.04219 0.04195 -0.71344 D134 -1.82075 0.00005 0.00000 0.05751 0.05826 -1.76249 D135 -1.77871 -0.00005 0.00000 0.01175 0.01210 -1.76660 D136 -2.22896 0.00010 0.00000 -0.00796 -0.00647 -2.23542 D137 -2.20254 -0.00008 0.00000 0.06281 0.06385 -2.13870 D138 0.10281 -0.00012 0.00000 0.04905 0.04907 0.15189 D139 2.86296 -0.00016 0.00000 0.07139 0.07173 2.93470 D140 2.37236 -0.00001 0.00000 0.05599 0.05536 2.42772 D141 1.30700 0.00013 0.00000 0.07131 0.07166 1.37867 D142 1.34905 0.00003 0.00000 0.02556 0.02551 1.37455 D143 0.89879 0.00019 0.00000 0.00584 0.00694 0.90574 D144 0.92521 0.00000 0.00000 0.07661 0.07725 1.00246 D145 -3.05262 -0.00004 0.00000 0.06285 0.06248 -2.99014 D146 -0.29247 -0.00008 0.00000 0.08519 0.08514 -0.20733 D147 -0.16263 0.00033 0.00000 -0.05267 -0.05189 -0.21452 D148 2.99126 0.00026 0.00000 -0.06491 -0.06380 2.92745 D149 0.92149 -0.00007 0.00000 -0.01610 -0.01707 0.90441 D150 0.50819 -0.00009 0.00000 -0.07197 -0.07181 0.43639 D151 2.26148 0.00013 0.00000 -0.02113 -0.02119 2.24029 D152 -1.30252 0.00011 0.00000 -0.06008 -0.06006 -1.36258 D153 1.28372 -0.00018 0.00000 -0.00875 -0.00949 1.27423 D154 0.87043 -0.00019 0.00000 -0.06463 -0.06422 0.80620 D155 2.62371 0.00002 0.00000 -0.01379 -0.01361 2.61010 D156 -0.94028 0.00000 0.00000 -0.05274 -0.05248 -0.99277 D157 0.36765 -0.00020 0.00000 -0.08051 -0.08091 0.28675 D158 -0.04564 -0.00022 0.00000 -0.13638 -0.13564 -0.18128 D159 1.70764 0.00000 0.00000 -0.08554 -0.08502 1.62262 D160 -1.85635 -0.00002 0.00000 -0.12449 -0.12390 -1.98025 D161 -1.34980 -0.00003 0.00000 -0.02016 -0.02099 -1.37079 D162 -1.76310 -0.00004 0.00000 -0.07604 -0.07572 -1.83882 D163 -0.00981 0.00018 0.00000 -0.02520 -0.02511 -0.03492 D164 2.70938 0.00016 0.00000 -0.06415 -0.06398 2.64539 D165 2.20312 0.00003 0.00000 -0.04674 -0.04760 2.15552 D166 1.78983 0.00001 0.00000 -0.10262 -0.10233 1.68750 D167 -2.74007 0.00023 0.00000 -0.05178 -0.05172 -2.79179 D168 -0.02088 0.00021 0.00000 -0.09073 -0.09059 -0.11148 D169 1.83328 0.00007 0.00000 -0.00474 -0.00531 1.82798 D170 -1.29721 -0.00004 0.00000 -0.00546 -0.00613 -1.30333 D171 0.76188 0.00016 0.00000 -0.01593 -0.01544 0.74645 D172 -2.36861 0.00005 0.00000 -0.01666 -0.01626 -2.38487 D173 1.41883 0.00013 0.00000 0.01231 0.01276 1.43158 D174 -1.71166 0.00003 0.00000 0.01158 0.01193 -1.69973 D175 2.22078 0.00002 0.00000 0.00056 -0.00037 2.22042 D176 -0.90971 -0.00009 0.00000 -0.00017 -0.00119 -0.91090 D177 -0.08730 -0.00002 0.00000 -0.00669 -0.00630 -0.09360 D178 3.06540 -0.00012 0.00000 -0.00741 -0.00712 3.05828 D179 -2.84134 0.00013 0.00000 0.02709 0.02711 -2.81423 D180 0.31135 0.00002 0.00000 0.02636 0.02629 0.33764 D181 0.15722 -0.00031 0.00000 0.03736 0.03648 0.19370 D182 -2.99425 -0.00022 0.00000 0.03795 0.03715 -2.95709 Item Value Threshold Converged? Maximum Force 0.004303 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.200951 0.001800 NO RMS Displacement 0.034506 0.001200 NO Predicted change in Energy=-4.298847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810905 -0.264170 -0.402636 2 6 0 -0.364548 0.099309 -0.107926 3 6 0 -1.944682 2.283359 -0.420607 4 6 0 -2.723249 0.989754 -0.573519 5 1 0 -1.805444 -0.818578 -1.335409 6 1 0 -2.197843 -0.933899 0.353994 7 1 0 -3.135144 0.989140 -1.577006 8 1 0 -3.556363 0.965235 0.114496 9 6 0 0.183699 1.236560 -0.647761 10 1 0 1.248555 1.333032 -0.724711 11 6 0 -0.629477 2.356964 -0.811272 12 1 0 -0.178847 3.310415 -1.005148 13 1 0 -2.526215 3.187986 -0.381662 14 1 0 0.284497 -0.712144 0.169056 15 6 0 -0.906447 3.254168 1.895460 16 6 0 -1.659293 1.983602 1.751851 17 6 0 -0.782011 0.939645 1.919710 18 6 0 0.577717 1.516307 2.128940 19 8 0 0.446661 2.904557 1.947325 20 1 0 -2.710991 1.953933 1.875162 21 1 0 -1.005331 -0.035885 2.289604 22 8 0 -1.276321 4.381141 1.961677 23 8 0 1.620986 0.995659 2.387682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520171 0.000000 3 C 2.551102 2.713792 0.000000 4 C 1.560096 2.563814 1.517551 0.000000 5 H 1.085110 2.103666 3.237014 2.166313 0.000000 6 H 1.082011 2.154498 3.318862 2.199267 1.738206 7 H 2.168764 3.259785 2.104628 1.084732 2.257059 8 H 2.196699 3.314662 2.149721 1.080761 2.889625 9 C 2.508131 1.373076 2.382727 2.918351 2.941622 10 H 3.466278 2.122404 3.345499 3.989478 3.785405 11 C 2.903980 2.379473 1.373973 2.511906 3.426614 12 H 3.975461 3.339265 2.124784 3.470699 4.450109 13 H 3.525548 3.779903 1.076126 2.215368 4.181113 14 H 2.217706 1.075376 3.780208 3.534743 2.577323 15 C 4.298603 3.776287 2.717457 3.811062 5.275791 16 C 3.117255 2.947150 2.211532 2.743552 4.171900 17 C 2.810887 2.234222 2.938444 3.160238 3.838563 18 C 3.909539 2.810573 3.667569 4.298479 4.809664 19 O 4.545300 3.570929 3.422209 4.479894 5.450693 20 H 3.304315 3.588601 2.442602 2.631696 4.337579 21 H 2.819436 2.485363 3.688701 3.492943 3.793878 22 O 5.239721 4.842383 3.243868 4.474631 6.179630 23 O 4.599013 3.312680 4.717908 5.257483 5.375248 6 7 8 9 10 6 H 0.000000 7 H 2.881904 0.000000 8 H 2.347264 1.743323 0.000000 9 C 3.374337 3.455348 3.826580 0.000000 10 H 4.263830 4.479005 4.891502 1.071983 0.000000 11 C 3.827192 2.955615 3.370552 1.394021 2.140779 12 H 4.892628 3.801977 4.261583 2.135424 2.454825 13 H 4.199876 2.575765 2.499600 3.350001 4.219885 14 H 2.499078 4.199648 4.191513 2.115372 2.431249 15 C 4.645829 4.706959 3.928499 3.424490 3.898730 16 C 3.279612 3.774702 2.704972 3.116541 3.874556 17 C 2.822448 4.215057 3.310057 2.759105 3.357218 18 C 4.105811 5.272313 4.631661 2.818436 2.937166 19 O 4.926038 5.377644 4.810866 3.096100 3.201953 20 H 3.304065 3.609458 2.189091 3.906276 4.777328 21 H 2.444402 4.531826 3.498728 3.414824 4.005001 22 O 5.628810 5.242440 4.503230 4.339264 4.783582 23 O 4.737356 6.191895 5.654489 3.367157 3.152700 11 12 13 14 15 11 C 0.000000 12 H 1.072251 0.000000 13 H 2.114894 2.431843 0.000000 14 H 3.349002 4.215972 4.838843 0.000000 15 C 2.864975 2.991001 2.795230 4.486696 0.000000 16 C 2.787386 3.398999 2.598840 3.681114 1.483826 17 C 3.080636 3.813023 3.659726 2.632610 2.317992 18 C 3.287685 3.689677 4.328051 2.982133 2.297262 19 O 3.011277 3.045173 3.787150 4.033492 1.398506 20 H 3.422289 4.067921 2.578814 4.357947 2.224276 21 H 3.934771 4.768248 4.454446 2.572490 3.315053 22 O 3.493558 3.339604 2.911544 5.620605 1.187965 23 O 4.141382 4.484282 5.447462 3.102434 3.425064 16 17 18 19 20 16 C 0.000000 17 C 1.373916 0.000000 18 C 2.316199 1.491703 0.000000 19 O 2.306818 2.317601 1.406199 0.000000 20 H 1.059318 2.179845 3.327389 3.298433 0.000000 21 H 2.189788 1.066936 2.222871 3.297216 2.653377 22 O 2.436984 3.477068 3.416535 2.269180 2.820834 23 O 3.484329 2.448782 1.194334 2.284041 4.466205 21 22 23 21 H 0.000000 22 O 4.437464 0.000000 23 O 2.823339 4.476311 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 -2.423009 0.653875 -0.570165 2 6 0 -1.328269 1.362189 0.211344 3 6 0 -1.173082 -1.339420 0.416029 4 6 0 -2.330313 -0.899683 -0.461700 5 1 0 -3.365989 0.975701 -0.140419 6 1 0 -2.425833 0.978188 -1.602425 7 1 0 -3.235963 -1.272961 0.004247 8 1 0 -2.260612 -1.357489 -1.438224 9 6 0 -0.851405 0.816749 1.377720 10 1 0 -0.341535 1.435849 2.088983 11 6 0 -0.775227 -0.571171 1.483412 12 1 0 -0.197613 -1.007736 2.274295 13 1 0 -0.954986 -2.393178 0.424755 14 1 0 -1.242795 2.423173 0.058245 15 6 0 1.464432 -1.144760 -0.208631 16 6 0 0.338162 -0.704394 -1.068477 17 6 0 0.335802 0.668937 -1.108512 18 6 0 1.439612 1.152276 -0.229215 19 8 0 1.971701 0.010180 0.395199 20 1 0 -0.097914 -1.359999 -1.777119 21 1 0 -0.019696 1.289360 -1.900377 22 8 0 1.919686 -2.222896 -0.004606 23 8 0 1.853951 2.252903 -0.020941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2355385 0.8946513 0.6730671 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 824.3648157966 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) = -605.609050719 A.U. after 14 cycles Convg = 0.7320D-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 0.000860367 -0.000410629 0.000348938 2 6 0.000254700 -0.000106684 0.002183618 3 6 -0.000960387 0.002315204 0.000391592 4 6 0.002610100 -0.000262893 -0.001768600 5 1 0.000015460 -0.000223704 0.000120491 6 1 0.000001620 0.000695826 0.000550418 7 1 -0.000681179 -0.000648104 0.000184180 8 1 -0.000731178 -0.000511401 -0.000840711 9 6 -0.001694184 -0.000199486 -0.000362578 10 1 -0.000032415 0.000389370 -0.000093756 11 6 -0.000538972 -0.000170099 0.000818481 12 1 -0.000469462 -0.000095729 -0.000522432 13 1 0.000663518 -0.001133659 0.000077986 14 1 -0.000679835 0.000865905 0.000374811 15 6 0.002176780 -0.008250524 0.000309804 16 6 0.008747473 0.002201502 -0.003039587 17 6 0.004707786 0.002526088 0.000203017 18 6 0.000410734 0.000658713 -0.000582219 19 8 -0.002413356 -0.009828485 0.003657402 20 1 -0.003493145 0.001075589 0.003910563 21 1 -0.000617589 -0.000045897 -0.002624040 22 8 -0.002399933 0.007107034 -0.001363016 23 8 -0.005736904 0.004052064 -0.001934361 ------------------------------------------------------------------- Cartesian Forces: Max 0.009828485 RMS 0.002663032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008006308 RMS 0.000963459 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 16 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 --- -0.03178 -0.00048 0.00146 0.00486 0.00610 Eigenvalues --- 0.00742 0.00773 0.00810 0.00961 0.01097 Eigenvalues --- 0.01216 0.01392 0.01523 0.01646 0.01862 Eigenvalues --- 0.01973 0.02059 0.02317 0.02411 0.02574 Eigenvalues --- 0.02607 0.02823 0.03168 0.03205 0.03515 Eigenvalues --- 0.03622 0.03851 0.03934 0.05186 0.06259 Eigenvalues --- 0.06459 0.06805 0.06996 0.08631 0.09946 Eigenvalues --- 0.11890 0.12769 0.14062 0.14460 0.16887 Eigenvalues --- 0.19182 0.20627 0.21642 0.23052 0.25418 Eigenvalues --- 0.26574 0.26800 0.27887 0.28589 0.28687 Eigenvalues --- 0.29972 0.30236 0.31085 0.33982 0.37728 Eigenvalues --- 0.39889 0.40219 0.40494 0.40595 0.40673 Eigenvalues --- 0.42655 0.83006 0.92581 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.32160 -0.31276 -0.23797 -0.22576 -0.20839 R7 R9 R15 R18 R22 1 -0.20739 -0.17125 -0.16482 -0.14795 -0.13140 RFO step: Lambda0=6.918284041D-05 Lambda=-2.05107036D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04701766 RMS(Int)= 0.00207139 Iteration 2 RMS(Cart)= 0.00153388 RMS(Int)= 0.00117608 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00117608 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87271 -0.00122 0.00000 -0.00422 -0.00317 2.86953 R2 2.94815 -0.00026 0.00000 -0.00063 0.00033 2.94849 R3 2.05056 0.00001 0.00000 -0.00011 -0.00011 2.05045 R4 2.04470 -0.00005 0.00000 -0.00072 -0.00072 2.04399 R5 2.59474 0.00004 0.00000 -0.00574 -0.00317 2.59157 R6 2.03217 -0.00066 0.00000 -0.00386 -0.00237 2.02980 R7 5.56931 -0.00065 0.00000 0.02234 0.01775 5.58706 R8 4.22207 -0.00054 0.00000 0.01073 0.00987 4.23194 R9 4.69666 -0.00115 0.00000 -0.01568 -0.01395 4.68270 R10 2.86776 0.00019 0.00000 -0.00086 0.00074 2.86850 R11 2.59643 -0.00096 0.00000 -0.00281 -0.00169 2.59474 R12 2.03358 -0.00130 0.00000 -0.00324 -0.00232 2.03126 R13 4.17919 0.00010 0.00000 0.00141 0.00055 4.17974 R14 5.55285 -0.00023 0.00000 -0.00155 -0.00469 5.54816 R15 4.61585 0.00138 0.00000 -0.01382 -0.01305 4.60280 R16 2.04985 0.00009 0.00000 0.00012 0.00012 2.04997 R17 2.04234 0.00002 0.00000 -0.00087 0.00181 2.04415 R18 5.18456 0.00024 0.00000 0.04612 0.04431 5.22888 R19 5.11166 0.00067 0.00000 0.05021 0.04956 5.16121 R20 2.02575 0.00001 0.00000 0.00014 0.00014 2.02590 R21 2.63432 0.00000 0.00000 -0.00059 0.00129 2.63561 R22 5.21395 -0.00052 0.00000 0.04304 0.04246 5.25641 R23 2.02626 -0.00019 0.00000 0.00001 0.00001 2.02627 R24 4.91110 -0.00007 0.00000 -0.00584 -0.00528 4.90582 R25 4.97491 -0.00081 0.00000 -0.01684 -0.01656 4.95835 R26 2.80402 -0.00402 0.00000 -0.00058 -0.00121 2.80281 R27 2.64279 -0.00191 0.00000 -0.00891 -0.00783 2.63496 R28 2.24493 0.00741 0.00000 0.00482 0.00482 2.24975 R29 2.59633 -0.00078 0.00000 -0.00612 -0.00381 2.59252 R30 2.00182 0.00299 0.00000 0.00521 0.00681 2.00863 R31 2.81891 -0.00602 0.00000 -0.01460 -0.01477 2.80414 R32 2.01622 -0.00041 0.00000 -0.00361 -0.00230 2.01392 R33 2.65733 -0.00801 0.00000 -0.01304 -0.01198 2.64535 R34 2.25696 -0.00720 0.00000 -0.00259 -0.00259 2.25437 A1 1.96650 0.00004 0.00000 -0.00299 -0.00265 1.96385 A2 1.85879 -0.00007 0.00000 0.00402 0.00407 1.86285 A3 1.93123 -0.00001 0.00000 0.00041 0.00016 1.93139 A4 1.89594 -0.00004 0.00000 0.00177 0.00228 1.89821 A5 1.94438 -0.00004 0.00000 -0.00425 -0.00494 1.93945 A6 1.86154 0.00013 0.00000 0.00176 0.00181 1.86335 A7 2.09638 -0.00026 0.00000 -0.00266 -0.00228 2.09410 A8 2.03058 -0.00021 0.00000 0.00724 0.00757 2.03815 A9 1.42753 0.00023 0.00000 0.02408 0.02372 1.45125 A10 1.65901 0.00004 0.00000 -0.01813 -0.01870 1.64031 A11 1.49944 -0.00008 0.00000 -0.05837 -0.05846 1.44098 A12 2.07745 0.00045 0.00000 0.00127 0.00087 2.07832 A13 1.46456 -0.00021 0.00000 -0.02130 -0.02092 1.44364 A14 2.12617 0.00003 0.00000 0.02828 0.02509 2.15126 A15 2.19575 -0.00009 0.00000 -0.01692 -0.01814 2.17762 A16 1.43649 0.00002 0.00000 0.01907 0.02115 1.45764 A17 0.81313 -0.00007 0.00000 -0.00420 -0.00304 0.81009 A18 2.10379 -0.00055 0.00000 -0.00284 -0.00202 2.10177 A19 2.02972 0.00060 0.00000 0.00202 0.00172 2.03144 A20 1.46404 -0.00027 0.00000 -0.02513 -0.02513 1.43891 A21 1.38858 0.00012 0.00000 0.05543 0.05540 1.44397 A22 2.07435 -0.00013 0.00000 0.00250 0.00231 2.07666 A23 1.73457 -0.00013 0.00000 -0.01998 -0.02052 1.71405 A24 1.44265 0.00005 0.00000 0.01714 0.01743 1.46008 A25 2.18312 0.00044 0.00000 -0.01747 -0.02034 2.16278 A26 2.17658 0.00018 0.00000 0.00234 0.00135 2.17793 A27 1.48050 -0.00015 0.00000 -0.03997 -0.03878 1.44172 A28 0.81467 0.00042 0.00000 0.00117 0.00234 0.81701 A29 1.95420 0.00032 0.00000 0.00565 0.00489 1.95909 A30 1.89962 -0.00023 0.00000 -0.00063 0.00057 1.90020 A31 1.94210 -0.00011 0.00000 -0.00149 -0.00143 1.94068 A32 1.54232 -0.00018 0.00000 0.01664 0.01520 1.55752 A33 1.86347 0.00039 0.00000 0.00223 0.00247 1.86594 A34 1.92909 -0.00018 0.00000 0.00033 0.00024 1.92933 A35 1.87151 -0.00019 0.00000 -0.00650 -0.00718 1.86433 A36 2.76946 0.00049 0.00000 -0.01423 -0.01385 2.75562 A37 2.09369 -0.00022 0.00000 0.00271 0.00329 2.09698 A38 2.07018 0.00023 0.00000 0.00290 0.00201 2.07219 A39 2.09290 -0.00003 0.00000 -0.00569 -0.00554 2.08736 A40 2.00883 0.00002 0.00000 0.01311 0.01341 2.02224 A41 1.56226 0.00003 0.00000 0.00071 -0.00023 1.56203 A42 2.07370 0.00009 0.00000 0.00129 0.00114 2.07484 A43 2.09594 -0.00031 0.00000 -0.00221 -0.00211 2.09383 A44 2.08372 0.00026 0.00000 0.00218 0.00205 2.08577 A45 1.85504 -0.00243 0.00000 0.00074 -0.00081 1.85422 A46 2.29127 0.00099 0.00000 -0.00180 -0.00103 2.29024 A47 2.13688 0.00145 0.00000 0.00106 0.00180 2.13869 A48 1.07408 0.00018 0.00000 -0.00278 -0.00160 1.07249 A49 0.93217 -0.00019 0.00000 -0.00794 -0.00681 0.92536 A50 1.25079 -0.00024 0.00000 -0.01522 -0.01353 1.23725 A51 1.49552 -0.00013 0.00000 -0.00265 -0.00135 1.49417 A52 1.96670 -0.00001 0.00000 -0.05325 -0.05197 1.91473 A53 2.08485 0.00043 0.00000 0.07002 0.06929 2.15414 A54 0.88396 -0.00012 0.00000 -0.00780 -0.00687 0.87710 A55 1.61530 0.00017 0.00000 0.03753 0.03920 1.65449 A56 0.85356 -0.00004 0.00000 -0.00442 -0.00393 0.84964 A57 2.20059 0.00019 0.00000 0.03118 0.03048 2.23106 A58 1.64679 -0.00030 0.00000 -0.04752 -0.04788 1.59892 A59 1.26978 0.00051 0.00000 0.04530 0.04587 1.31564 A60 0.98074 -0.00004 0.00000 -0.00324 -0.00272 0.97802 A61 2.39910 0.00031 0.00000 0.07144 0.06979 2.46889 A62 1.80874 -0.00038 0.00000 -0.07881 -0.07862 1.73012 A63 0.88102 0.00058 0.00000 0.05917 0.06084 0.94186 A64 1.42213 0.00033 0.00000 0.06723 0.06875 1.49088 A65 2.29887 -0.00017 0.00000 0.00727 0.00277 2.30164 A66 1.34628 0.00002 0.00000 -0.04370 -0.04233 1.30395 A67 1.89109 -0.00001 0.00000 -0.00380 -0.00329 1.88779 A68 2.11348 -0.00029 0.00000 -0.00903 -0.00997 2.10351 A69 2.21234 0.00018 0.00000 0.00282 0.00289 2.21522 A70 1.07370 0.00015 0.00000 0.00067 0.00159 1.07528 A71 1.67335 -0.00004 0.00000 -0.04030 -0.03846 1.63490 A72 0.86077 -0.00008 0.00000 -0.00322 -0.00241 0.85836 A73 1.48829 0.00008 0.00000 0.00226 0.00340 1.49168 A74 1.87088 0.00010 0.00000 0.05567 0.05603 1.92692 A75 2.22864 -0.00019 0.00000 -0.08395 -0.08424 2.14440 A76 0.80505 0.00011 0.00000 -0.00430 -0.00368 0.80137 A77 1.59883 -0.00011 0.00000 -0.03030 -0.03140 1.56743 A78 1.33859 0.00013 0.00000 0.00436 0.00671 1.34530 A79 2.08778 -0.00015 0.00000 -0.00899 -0.01061 2.07718 A80 2.28389 0.00013 0.00000 0.01264 0.00746 2.29136 A81 1.53734 -0.00004 0.00000 -0.07349 -0.07172 1.46563 A82 1.30949 -0.00019 0.00000 0.01891 0.02169 1.33118 A83 1.88119 -0.00009 0.00000 0.00641 0.00600 1.88719 A84 2.21862 0.00014 0.00000 -0.00118 -0.00122 2.21740 A85 2.08935 0.00002 0.00000 0.01451 0.01407 2.10342 A86 1.85311 0.00005 0.00000 -0.00087 -0.00160 1.85151 A87 2.28909 0.00118 0.00000 0.00357 0.00394 2.29303 A88 2.14095 -0.00123 0.00000 -0.00271 -0.00236 2.13858 A89 1.91959 0.00260 0.00000 0.00813 0.00909 1.92868 D1 -0.57770 0.00024 0.00000 -0.01701 -0.01708 -0.59478 D2 2.98367 0.00017 0.00000 -0.03216 -0.03327 2.95040 D3 0.78406 0.00020 0.00000 -0.02657 -0.02654 0.75752 D4 1.18470 0.00017 0.00000 -0.00769 -0.00867 1.17602 D5 1.59915 0.00015 0.00000 -0.02227 -0.02489 1.57426 D6 1.49924 0.00017 0.00000 -0.01397 -0.01320 1.48604 D7 -1.22257 0.00010 0.00000 -0.02912 -0.02939 -1.25196 D8 2.86100 0.00013 0.00000 -0.02353 -0.02265 2.83835 D9 -3.02155 0.00010 0.00000 -0.00465 -0.00478 -3.02633 D10 -2.60710 0.00008 0.00000 -0.01923 -0.02100 -2.62810 D11 -2.76738 0.00028 0.00000 -0.00943 -0.00868 -2.77606 D12 0.79399 0.00021 0.00000 -0.02458 -0.02487 0.76912 D13 -1.40562 0.00024 0.00000 -0.01899 -0.01814 -1.42376 D14 -1.00498 0.00020 0.00000 -0.00011 -0.00027 -1.00526 D15 -0.59053 0.00018 0.00000 -0.01469 -0.01649 -0.60702 D16 0.01173 -0.00035 0.00000 0.02472 0.02487 0.03660 D17 2.06768 0.00018 0.00000 0.03045 0.03124 2.09892 D18 -2.15688 -0.00027 0.00000 0.02120 0.02197 -2.13491 D19 -0.84972 -0.00009 0.00000 0.03245 0.03284 -0.81688 D20 -2.04343 -0.00026 0.00000 0.02039 0.01994 -2.02349 D21 0.01251 0.00027 0.00000 0.02611 0.02632 0.03883 D22 2.07114 -0.00017 0.00000 0.01686 0.01704 2.08818 D23 -2.90489 0.00000 0.00000 0.02812 0.02791 -2.87697 D24 2.19426 -0.00037 0.00000 0.01962 0.01921 2.21346 D25 -2.03298 0.00016 0.00000 0.02535 0.02558 -2.00740 D26 0.02565 -0.00029 0.00000 0.01610 0.01631 0.04196 D27 1.33280 -0.00011 0.00000 0.02735 0.02718 1.35998 D28 -2.78450 0.00011 0.00000 -0.00028 -0.00120 -2.78570 D29 0.60214 0.00020 0.00000 0.00085 0.00064 0.60278 D30 -0.07383 0.00002 0.00000 0.01664 0.01692 -0.05691 D31 -2.97037 0.00011 0.00000 0.01778 0.01876 -2.95161 D32 2.15774 -0.00009 0.00000 -0.01617 -0.01686 2.14089 D33 -0.73880 0.00000 0.00000 -0.01504 -0.01502 -0.75381 D34 1.66186 0.00040 0.00000 0.06217 0.06382 1.72567 D35 -1.23468 0.00049 0.00000 0.06331 0.06566 -1.16903 D36 -1.15828 -0.00001 0.00000 0.02232 0.02241 -1.13588 D37 -0.47965 -0.00010 0.00000 0.01488 0.01508 -0.46457 D38 -0.20646 -0.00005 0.00000 0.02004 0.02039 -0.18606 D39 -1.17944 -0.00002 0.00000 0.02460 0.02470 -1.15474 D40 -2.55650 -0.00033 0.00000 -0.05634 -0.05624 -2.61275 D41 0.08772 -0.00019 0.00000 -0.04636 -0.04802 0.03970 D42 0.96542 -0.00028 0.00000 0.01942 0.01961 0.98503 D43 1.64405 -0.00037 0.00000 0.01198 0.01228 1.65634 D44 1.91725 -0.00032 0.00000 0.01714 0.01760 1.93485 D45 0.94427 -0.00029 0.00000 0.02170 0.02191 0.96617 D46 -0.43280 -0.00060 0.00000 -0.05924 -0.05903 -0.49183 D47 2.21142 -0.00045 0.00000 -0.04926 -0.05081 2.16061 D48 3.08871 0.00010 0.00000 -0.00101 -0.00036 3.08835 D49 -2.51584 0.00001 0.00000 -0.00846 -0.00769 -2.52353 D50 -2.24265 0.00006 0.00000 -0.00329 -0.00237 -2.24502 D51 3.06755 0.00009 0.00000 0.00127 0.00194 3.06949 D52 1.69049 -0.00022 0.00000 -0.07967 -0.07901 1.61148 D53 -1.94847 -0.00007 0.00000 -0.06970 -0.07078 -2.01926 D54 -2.76640 0.00030 0.00000 0.12552 0.12544 -2.64096 D55 -2.08777 0.00021 0.00000 0.11808 0.11811 -1.96966 D56 -1.81457 0.00026 0.00000 0.12324 0.12342 -1.69115 D57 -2.78755 0.00029 0.00000 0.12780 0.12773 -2.65982 D58 2.11857 -0.00002 0.00000 0.04686 0.04679 2.16535 D59 -1.52040 0.00012 0.00000 0.05684 0.05501 -1.46539 D60 -1.12247 -0.00014 0.00000 -0.00835 -0.00816 -1.13063 D61 -2.97940 -0.00028 0.00000 -0.09329 -0.09290 -3.07230 D62 0.56258 0.00033 0.00000 -0.02136 -0.02120 0.54138 D63 -1.51484 0.00019 0.00000 -0.02520 -0.02627 -1.54111 D64 2.73843 0.00029 0.00000 -0.01891 -0.01927 2.71916 D65 -2.99081 0.00012 0.00000 -0.01634 -0.01535 -3.00616 D66 1.21496 -0.00002 0.00000 -0.02018 -0.02042 1.19454 D67 -0.81496 0.00008 0.00000 -0.01390 -0.01343 -0.82838 D68 -0.79414 0.00031 0.00000 -0.02660 -0.02661 -0.82075 D69 -2.87155 0.00017 0.00000 -0.03044 -0.03168 -2.90323 D70 1.38172 0.00027 0.00000 -0.02415 -0.02468 1.35703 D71 -1.61457 -0.00016 0.00000 -0.03301 -0.03047 -1.64504 D72 2.59121 -0.00030 0.00000 -0.03685 -0.03555 2.55566 D73 0.56129 -0.00020 0.00000 -0.03056 -0.02855 0.53274 D74 -0.60914 0.00008 0.00000 0.00485 0.00466 -0.60447 D75 2.79391 -0.00012 0.00000 -0.00090 -0.00034 2.79357 D76 2.95457 0.00013 0.00000 -0.00014 -0.00116 2.95341 D77 0.07444 -0.00007 0.00000 -0.00589 -0.00616 0.06828 D78 1.11821 -0.00012 0.00000 0.01509 0.01383 1.13204 D79 -1.76192 -0.00032 0.00000 0.00933 0.00883 -1.75310 D80 0.75953 -0.00008 0.00000 -0.01351 -0.01372 0.74581 D81 -2.12061 -0.00027 0.00000 -0.01927 -0.01872 -2.13933 D82 1.11957 0.00012 0.00000 0.06849 0.06663 1.18620 D83 -1.76057 -0.00008 0.00000 0.06273 0.06163 -1.69894 D84 -0.97325 -0.00002 0.00000 -0.00934 -0.00940 -0.98264 D85 -2.52579 0.00040 0.00000 0.00555 0.00465 -2.52115 D86 1.02544 -0.00016 0.00000 -0.09187 -0.09082 0.93462 D87 1.13742 -0.00048 0.00000 0.01938 0.01951 1.15693 D88 1.71463 -0.00053 0.00000 0.00809 0.00861 1.72324 D89 1.15220 -0.00051 0.00000 0.02302 0.02337 1.17557 D90 2.66224 -0.00054 0.00000 -0.05922 -0.05820 2.60404 D91 -0.01635 -0.00040 0.00000 -0.03926 -0.03764 -0.05399 D92 -0.99087 0.00003 0.00000 0.02035 0.01992 -0.97095 D93 -0.41366 -0.00002 0.00000 0.00906 0.00903 -0.40463 D94 -0.97609 0.00000 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0.00000 -0.08258 -0.08209 -0.01412 D131 -1.81524 -0.00023 0.00000 -0.09623 -0.09541 -1.91065 D132 2.42881 -0.00031 0.00000 -0.11497 -0.11468 2.31412 D133 -0.71344 -0.00055 0.00000 -0.04043 -0.04173 -0.75517 D134 -1.76249 -0.00083 0.00000 -0.06457 -0.06349 -1.82598 D135 -1.76660 -0.00032 0.00000 -0.00066 0.00027 -1.76634 D136 -2.23542 -0.00029 0.00000 0.01368 0.01820 -2.21722 D137 -2.13870 -0.00056 0.00000 -0.07871 -0.07678 -2.21548 D138 0.15189 -0.00064 0.00000 -0.05054 -0.05088 0.10100 D139 2.93470 -0.00093 0.00000 -0.07559 -0.07562 2.85908 D140 2.42772 -0.00036 0.00000 -0.04882 -0.05084 2.37688 D141 1.37867 -0.00064 0.00000 -0.07296 -0.07260 1.30607 D142 1.37455 -0.00013 0.00000 -0.00905 -0.00884 1.36571 D143 0.90574 -0.00010 0.00000 0.00529 0.00909 0.91482 D144 1.00246 -0.00037 0.00000 -0.08710 -0.08589 0.91657 D145 -2.99014 -0.00044 0.00000 -0.05893 -0.05999 -3.05013 D146 -0.20733 -0.00074 0.00000 -0.08398 -0.08473 -0.29206 D147 -0.21452 0.00041 0.00000 0.04862 0.04992 -0.16461 D148 2.92745 0.00024 0.00000 0.05609 0.05805 2.98550 D149 0.90441 -0.00005 0.00000 0.04692 0.04469 0.94911 D150 0.43639 0.00014 0.00000 0.13328 0.13315 0.56954 D151 2.24029 0.00005 0.00000 0.04141 0.04099 2.28128 D152 -1.36258 0.00019 0.00000 0.09108 0.09094 -1.27164 D153 1.27423 -0.00007 0.00000 0.05271 0.05030 1.32453 D154 0.80620 0.00012 0.00000 0.13907 0.13876 0.94496 D155 2.61010 0.00003 0.00000 0.04720 0.04660 2.65670 D156 -0.99277 0.00016 0.00000 0.09687 0.09655 -0.89622 D157 0.28675 0.00028 0.00000 0.13087 0.13047 0.41722 D158 -0.18128 0.00046 0.00000 0.21723 0.21893 0.03765 D159 1.62262 0.00038 0.00000 0.12536 0.12677 1.74939 D160 -1.98025 0.00051 0.00000 0.17503 0.17672 -1.80353 D161 -1.37079 -0.00010 0.00000 0.03720 0.03496 -1.33584 D162 -1.83882 0.00008 0.00000 0.12356 0.12342 -1.71540 D163 -0.03492 0.00000 0.00000 0.03169 0.03126 -0.00367 D164 2.64539 0.00013 0.00000 0.08136 0.08121 2.72660 D165 2.15552 0.00034 0.00000 0.06730 0.06524 2.22076 D166 1.68750 0.00052 0.00000 0.15366 0.15370 1.84119 D167 -2.79179 0.00044 0.00000 0.06179 0.06154 -2.73025 D168 -0.11148 0.00057 0.00000 0.11146 0.11149 0.00001 D169 1.82798 0.00038 0.00000 -0.00617 -0.00751 1.82046 D170 -1.30333 0.00025 0.00000 -0.00407 -0.00561 -1.30895 D171 0.74645 0.00024 0.00000 0.00773 0.00899 0.75544 D172 -2.38487 0.00011 0.00000 0.00983 0.01089 -2.37398 D173 1.43158 0.00015 0.00000 -0.03491 -0.03412 1.39746 D174 -1.69973 0.00002 0.00000 -0.03281 -0.03222 -1.73195 D175 2.22042 0.00030 0.00000 -0.01654 -0.01856 2.20186 D176 -0.91090 0.00018 0.00000 -0.01444 -0.01666 -0.92756 D177 -0.09360 0.00021 0.00000 -0.00203 -0.00092 -0.09451 D178 3.05828 0.00008 0.00000 0.00007 0.00098 3.05926 D179 -2.81423 0.00005 0.00000 -0.04267 -0.04241 -2.85664 D180 0.33764 -0.00008 0.00000 -0.04057 -0.04051 0.29713 D181 0.19370 -0.00020 0.00000 -0.02991 -0.03140 0.16230 D182 -2.95709 -0.00007 0.00000 -0.03174 -0.03304 -2.99013 Item Value Threshold Converged? Maximum Force 0.008006 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.295185 0.001800 NO RMS Displacement 0.047080 0.001200 NO Predicted change in Energy=-1.458732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.768626 -0.274398 -0.407239 2 6 0 -0.338359 0.138185 -0.107354 3 6 0 -1.990036 2.271691 -0.427628 4 6 0 -2.723660 0.949650 -0.562382 5 1 0 -1.746237 -0.820533 -1.344560 6 1 0 -2.133561 -0.960625 0.344984 7 1 0 -3.159956 0.930673 -1.555390 8 1 0 -3.543878 0.897291 0.140908 9 6 0 0.170570 1.290436 -0.649611 10 1 0 1.231189 1.427960 -0.723668 11 6 0 -0.679342 2.382829 -0.821424 12 1 0 -0.262550 3.348687 -1.029126 13 1 0 -2.600600 3.155717 -0.394215 14 1 0 0.337712 -0.641322 0.191039 15 6 0 -0.820937 3.258756 1.874416 16 6 0 -1.648043 2.034460 1.744680 17 6 0 -0.831815 0.946160 1.922128 18 6 0 0.546742 1.437903 2.166429 19 8 0 0.499186 2.826468 1.995438 20 1 0 -2.699627 2.075070 1.894103 21 1 0 -1.122149 -0.029575 2.237408 22 8 0 -1.120116 4.411064 1.876409 23 8 0 1.553094 0.859542 2.441954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518492 0.000000 3 C 2.555779 2.717068 0.000000 4 C 1.560273 2.560309 1.517945 0.000000 5 H 1.085051 2.105217 3.234510 2.168111 0.000000 6 H 1.081631 2.152845 3.326469 2.195604 1.739024 7 H 2.169388 3.268984 2.106867 1.084795 2.260481 8 H 2.196552 3.303517 2.150961 1.081719 2.896385 9 C 2.503583 1.371399 2.383350 2.915529 2.934842 10 H 3.463674 2.122933 3.343024 3.986932 3.782367 11 C 2.901542 2.380041 1.373079 2.510048 3.416646 12 H 3.972625 3.341068 2.122717 3.468471 4.436578 13 H 3.529595 3.782264 1.074898 2.215888 4.176560 14 H 2.220187 1.074124 3.779789 3.531407 2.594808 15 C 4.311292 3.728036 2.764145 3.858796 5.278123 16 C 3.158500 2.956545 2.211823 2.767002 4.207616 17 C 2.791653 2.239446 2.935960 3.122800 3.824739 18 C 3.862211 2.764554 3.722846 4.287229 4.762912 19 O 4.531136 3.514268 3.517847 4.522347 5.431218 20 H 3.418032 3.651430 2.435696 2.702122 4.447742 21 H 2.733502 2.477979 3.626496 3.370837 3.720967 22 O 5.252539 4.775349 3.262248 4.527741 6.175458 23 O 4.520791 3.255292 4.773095 5.227311 5.295841 6 7 8 9 10 6 H 0.000000 7 H 2.870874 0.000000 8 H 2.341472 1.739522 0.000000 9 C 3.371278 3.470198 3.817933 0.000000 10 H 4.262499 4.496800 4.881636 1.072058 0.000000 11 C 3.828047 2.966632 3.367265 1.394703 2.138098 12 H 4.894796 3.810342 4.259746 2.137293 2.452295 13 H 4.208184 2.571386 2.505318 3.350207 4.216193 14 H 2.496567 4.213652 4.175714 2.113366 2.432472 15 C 4.676036 4.759679 3.999497 3.350833 3.783262 16 C 3.341468 3.794033 2.731196 3.097346 3.840646 17 C 2.796025 4.184927 3.245061 2.781572 3.389447 18 C 4.031702 5.277199 4.596539 2.844878 2.970055 19 O 4.898716 5.439828 4.848440 3.076307 3.144072 20 H 3.454800 3.663406 2.274558 3.914609 4.766843 21 H 2.339033 4.411355 3.334541 3.427598 4.053465 22 O 5.676916 5.296349 4.607948 4.217223 4.603036 23 O 4.615379 6.180345 5.592438 3.413915 3.232319 11 12 13 14 15 11 C 0.000000 12 H 1.072257 0.000000 13 H 2.114496 2.430396 0.000000 14 H 3.347383 4.215363 4.836704 0.000000 15 C 2.838107 2.958114 2.885222 4.403048 0.000000 16 C 2.764893 3.367608 2.596047 3.676524 1.483185 17 C 3.100701 3.847869 3.657347 2.623845 2.313113 18 C 3.365032 3.810200 4.406081 2.875593 2.295936 19 O 3.085524 3.162426 3.927788 3.912479 1.394361 20 H 3.398582 4.013317 2.532589 4.416406 2.220580 21 H 3.920744 4.777218 4.388319 2.587094 3.321989 22 O 3.403869 3.210327 2.987216 5.521987 1.190515 23 O 4.237195 4.641207 5.528965 2.965866 3.422624 16 17 18 19 20 16 C 0.000000 17 C 1.371900 0.000000 18 C 2.313187 1.483884 0.000000 19 O 2.302335 2.304884 1.399861 0.000000 20 H 1.062924 2.182647 3.319497 3.287442 0.000000 21 H 2.186226 1.065718 2.223449 3.293062 2.652514 22 O 2.438095 3.477178 3.420850 2.268756 2.819936 23 O 3.480503 2.442440 1.192963 2.275719 4.456826 21 22 23 21 H 0.000000 22 O 4.455289 0.000000 23 O 2.826534 4.480983 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 -2.389540 0.777241 -0.499039 2 6 0 -1.255586 1.353537 0.330327 3 6 0 -1.244730 -1.363347 0.300524 4 6 0 -2.366789 -0.782311 -0.540629 5 1 0 -3.313933 1.100405 -0.031709 6 1 0 -2.382323 1.193916 -1.497166 7 1 0 -3.297229 -1.157946 -0.128368 8 1 0 -2.305907 -1.145525 -1.557725 9 6 0 -0.809700 0.683771 1.440882 10 1 0 -0.262564 1.205678 2.200859 11 6 0 -0.811795 -0.710875 1.428439 12 1 0 -0.268306 -1.246535 2.181715 13 1 0 -1.085750 -2.423259 0.218571 14 1 0 -1.094879 2.413256 0.260259 15 6 0 1.461619 -1.139890 -0.215455 16 6 0 0.345073 -0.691542 -1.082720 17 6 0 0.336335 0.680287 -1.093626 18 6 0 1.444565 1.155943 -0.229051 19 8 0 1.992439 0.012155 0.363566 20 1 0 -0.055358 -1.338568 -1.824892 21 1 0 -0.072664 1.313800 -1.846711 22 8 0 1.888072 -2.227241 0.015048 23 8 0 1.854764 2.253572 -0.005206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2358520 0.8962542 0.6734381 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 824.7572980787 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) = -605.610255906 A.U. after 14 cycles Convg = 0.7169D-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 0.000206547 -0.000193701 0.000040686 2 6 -0.000257556 0.000238176 0.000969597 3 6 -0.000032007 0.001288504 0.000231690 4 6 0.000923731 0.000078191 -0.000250047 5 1 0.000016726 -0.000043012 0.000011458 6 1 -0.000030214 0.000166633 0.000132145 7 1 -0.000005672 -0.000269199 -0.000043524 8 1 -0.000068020 -0.000224519 -0.000206069 9 6 -0.000649312 -0.000180717 -0.000197441 10 1 0.000005085 0.000009666 0.000055116 11 6 -0.000450499 -0.000050234 -0.000004379 12 1 -0.000172733 -0.000014125 -0.000121409 13 1 0.000329645 -0.000369936 -0.000081736 14 1 -0.000361246 -0.000113405 0.000073484 15 6 0.000414422 -0.002789354 0.000305092 16 6 0.002926986 0.000211880 -0.001156991 17 6 0.002631503 0.001025797 -0.000655091 18 6 0.000055244 0.000260647 -0.000115608 19 8 -0.001080501 -0.003779350 0.001170463 20 1 -0.001512163 0.000225178 0.001285221 21 1 0.000089607 0.000427095 -0.000252025 22 8 -0.000632605 0.002277332 -0.000417347 23 8 -0.002346969 0.001818455 -0.000773284 ------------------------------------------------------------------- Cartesian Forces: Max 0.003779350 RMS 0.000991808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003162806 RMS 0.000374166 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 16 22 23 29 31 32 34 35 36 37 38 47 48 49 57 60 61 62 63 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 --- -0.03205 0.00040 0.00187 0.00482 0.00590 Eigenvalues --- 0.00641 0.00786 0.00819 0.00943 0.01102 Eigenvalues --- 0.01216 0.01360 0.01515 0.01641 0.01860 Eigenvalues --- 0.01974 0.02057 0.02295 0.02386 0.02573 Eigenvalues --- 0.02595 0.02810 0.03154 0.03179 0.03507 Eigenvalues --- 0.03601 0.03849 0.03910 0.05157 0.06227 Eigenvalues --- 0.06409 0.06766 0.06895 0.08594 0.09890 Eigenvalues --- 0.11851 0.12773 0.13968 0.14492 0.16823 Eigenvalues --- 0.19148 0.20621 0.21712 0.23057 0.25370 Eigenvalues --- 0.26327 0.26635 0.27631 0.28402 0.28659 Eigenvalues --- 0.29860 0.30074 0.31222 0.34020 0.37537 Eigenvalues --- 0.39887 0.40218 0.40494 0.40593 0.40670 Eigenvalues --- 0.42371 0.83197 0.92900 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.32953 -0.30637 -0.22865 -0.22118 -0.21544 R7 R9 R15 R18 R22 1 -0.21185 -0.16996 -0.16288 -0.14653 -0.13271 RFO step: Lambda0=1.331219186D-05 Lambda=-2.27607640D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00910675 RMS(Int)= 0.00016935 Iteration 2 RMS(Cart)= 0.00011241 RMS(Int)= 0.00007857 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86953 -0.00045 0.00000 -0.00180 -0.00173 2.86780 R2 2.94849 -0.00020 0.00000 -0.00035 -0.00021 2.94828 R3 2.05045 0.00001 0.00000 -0.00012 -0.00012 2.05032 R4 2.04399 0.00000 0.00000 0.00005 0.00005 2.04404 R5 2.59157 0.00001 0.00000 -0.00114 -0.00114 2.59043 R6 2.02980 -0.00007 0.00000 -0.00043 -0.00043 2.02937 R7 5.58706 -0.00035 0.00000 -0.00748 -0.00757 5.57949 R8 4.23194 -0.00020 0.00000 -0.01171 -0.01168 4.22026 R9 4.68270 -0.00037 0.00000 -0.02533 -0.02530 4.65740 R10 2.86850 0.00009 0.00000 0.00010 0.00003 2.86853 R11 2.59474 -0.00050 0.00000 -0.00407 -0.00409 2.59065 R12 2.03126 -0.00053 0.00000 -0.00184 -0.00186 2.02941 R13 4.17974 0.00004 0.00000 0.03274 0.03279 4.21253 R14 5.54816 -0.00006 0.00000 0.02415 0.02411 5.57227 R15 4.60280 0.00055 0.00000 0.04152 0.04160 4.64440 R16 2.04997 0.00005 0.00000 0.00035 0.00035 2.05031 R17 2.04415 -0.00002 0.00000 0.00006 0.00020 2.04435 R18 5.22888 -0.00006 0.00000 0.02527 0.02511 5.25399 R19 5.16121 0.00009 0.00000 0.05129 0.05117 5.21238 R20 2.02590 0.00000 0.00000 0.00024 0.00024 2.02614 R21 2.63561 0.00014 0.00000 0.00260 0.00263 2.63823 R22 5.25641 -0.00021 0.00000 -0.00944 -0.00933 5.24708 R23 2.02627 -0.00006 0.00000 -0.00013 -0.00013 2.02614 R24 4.90582 0.00002 0.00000 0.03075 0.03076 4.93658 R25 4.95835 -0.00019 0.00000 -0.01615 -0.01613 4.94222 R26 2.80281 -0.00163 0.00000 -0.00437 -0.00439 2.79842 R27 2.63496 -0.00071 0.00000 -0.00069 -0.00066 2.63430 R28 2.24975 0.00236 0.00000 0.00204 0.00204 2.25179 R29 2.59252 -0.00035 0.00000 -0.00303 -0.00303 2.58949 R30 2.00863 0.00124 0.00000 0.00500 0.00489 2.01353 R31 2.80414 -0.00257 0.00000 -0.00689 -0.00688 2.79725 R32 2.01392 -0.00028 0.00000 -0.00130 -0.00133 2.01258 R33 2.64535 -0.00316 0.00000 -0.01186 -0.01182 2.63353 R34 2.25437 -0.00304 0.00000 -0.00259 -0.00259 2.25179 A1 1.96385 -0.00005 0.00000 -0.00076 -0.00090 1.96295 A2 1.86285 -0.00001 0.00000 0.00128 0.00141 1.86426 A3 1.93139 0.00003 0.00000 0.00021 0.00016 1.93155 A4 1.89821 0.00001 0.00000 0.00037 0.00037 1.89858 A5 1.93945 -0.00001 0.00000 -0.00109 -0.00099 1.93845 A6 1.86335 0.00002 0.00000 0.00015 0.00012 1.86347 A7 2.09410 -0.00009 0.00000 0.00156 0.00152 2.09561 A8 2.03815 -0.00011 0.00000 -0.00190 -0.00182 2.03633 A9 1.45125 0.00010 0.00000 -0.00371 -0.00383 1.44742 A10 1.64031 0.00006 0.00000 -0.00037 -0.00046 1.63985 A11 1.44098 0.00005 0.00000 0.00004 0.00000 1.44098 A12 2.07832 0.00018 0.00000 0.00139 0.00137 2.07969 A13 1.44364 -0.00006 0.00000 0.00460 0.00464 1.44829 A14 2.15126 -0.00004 0.00000 0.00276 0.00278 2.15403 A15 2.17762 -0.00002 0.00000 -0.00301 -0.00303 2.17459 A16 1.45764 0.00001 0.00000 -0.00628 -0.00628 1.45137 A17 0.81009 -0.00005 0.00000 0.00064 0.00064 0.81073 A18 2.10177 -0.00022 0.00000 -0.00436 -0.00435 2.09743 A19 2.03144 0.00024 0.00000 0.00298 0.00302 2.03445 A20 1.43891 -0.00014 0.00000 0.00282 0.00272 1.44163 A21 1.44397 -0.00002 0.00000 -0.00126 -0.00133 1.44264 A22 2.07666 -0.00006 0.00000 0.00325 0.00321 2.07987 A23 1.71405 0.00000 0.00000 -0.00473 -0.00470 1.70935 A24 1.46008 0.00006 0.00000 -0.00751 -0.00745 1.45263 A25 2.16278 0.00023 0.00000 -0.00730 -0.00730 2.15548 A26 2.17793 0.00008 0.00000 -0.00154 -0.00157 2.17636 A27 1.44172 -0.00003 0.00000 0.00545 0.00543 1.44714 A28 0.81701 0.00016 0.00000 -0.00446 -0.00446 0.81255 A29 1.95909 0.00021 0.00000 0.00407 0.00399 1.96308 A30 1.90020 -0.00013 0.00000 -0.00221 -0.00201 1.89819 A31 1.94068 -0.00011 0.00000 -0.00236 -0.00227 1.93840 A32 1.55752 -0.00002 0.00000 -0.01508 -0.01513 1.54239 A33 1.86594 0.00009 0.00000 -0.00118 -0.00092 1.86502 A34 1.92933 -0.00003 0.00000 0.00200 0.00188 1.93121 A35 1.86433 -0.00003 0.00000 -0.00060 -0.00096 1.86337 A36 2.75562 0.00018 0.00000 0.01105 0.01082 2.76644 A37 2.09698 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0.00019 0.00000 0.00635 0.00635 -2.72391 D168 0.00001 0.00010 0.00000 0.00226 0.00224 0.00225 D169 1.82046 0.00013 0.00000 0.01184 0.01184 1.83230 D170 -1.30895 0.00006 0.00000 0.00955 0.00953 -1.29942 D171 0.75544 0.00006 0.00000 0.00934 0.00938 0.76481 D172 -2.37398 -0.00001 0.00000 0.00705 0.00707 -2.36691 D173 1.39746 0.00006 0.00000 0.01364 0.01363 1.41110 D174 -1.73195 0.00000 0.00000 0.01135 0.01133 -1.72062 D175 2.20186 0.00013 0.00000 0.01380 0.01381 2.21567 D176 -0.92756 0.00006 0.00000 0.01151 0.01151 -0.91605 D177 -0.09451 0.00006 0.00000 0.00473 0.00473 -0.08978 D178 3.05926 -0.00001 0.00000 0.00244 0.00243 3.06168 D179 -2.85664 0.00012 0.00000 0.00922 0.00926 -2.84738 D180 0.29713 0.00005 0.00000 0.00694 0.00696 0.30409 D181 0.16230 -0.00005 0.00000 -0.01340 -0.01344 0.14886 D182 -2.99013 0.00002 0.00000 -0.01136 -0.01139 -3.00152 Item Value Threshold Converged? Maximum Force 0.003163 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.056737 0.001800 NO RMS Displacement 0.009152 0.001200 NO Predicted change in Energy=-1.142219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774777 -0.272113 -0.397100 2 6 0 -0.342544 0.138060 -0.108135 3 6 0 -1.990697 2.277594 -0.435501 4 6 0 -2.721840 0.954750 -0.575937 5 1 0 -1.758438 -0.838571 -1.322330 6 1 0 -2.143236 -0.939026 0.370656 7 1 0 -3.138914 0.930525 -1.577256 8 1 0 -3.556205 0.905197 0.110884 9 6 0 0.165963 1.288138 -0.653870 10 1 0 1.226936 1.423301 -0.729074 11 6 0 -0.680401 2.385318 -0.823992 12 1 0 -0.259595 3.349840 -1.029427 13 1 0 -2.599726 3.161305 -0.397625 14 1 0 0.332066 -0.643009 0.188659 15 6 0 -0.826234 3.253878 1.884023 16 6 0 -1.643542 2.026058 1.752064 17 6 0 -0.819199 0.944290 1.919244 18 6 0 0.552555 1.442938 2.165733 19 8 0 0.494452 2.827021 2.013833 20 1 0 -2.697027 2.058729 1.908326 21 1 0 -1.103011 -0.034083 2.229869 22 8 0 -1.130184 4.406055 1.881457 23 8 0 1.562601 0.869895 2.432799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517575 0.000000 3 C 2.559122 2.720512 0.000000 4 C 1.560162 2.558685 1.517963 0.000000 5 H 1.084985 2.105430 3.248215 2.168236 0.000000 6 H 1.081658 2.152173 3.319609 2.194813 1.739069 7 H 2.167943 3.256686 2.106324 1.084978 2.258407 8 H 2.194902 3.311206 2.152400 1.081823 2.885619 9 C 2.503355 1.370797 2.382833 2.908029 2.945004 10 H 3.463368 2.121479 3.342030 3.979425 3.792160 11 C 2.905484 2.382596 1.370914 2.505101 3.435690 12 H 3.976702 3.342333 2.121126 3.464789 4.458151 13 H 3.531133 3.784003 1.073915 2.217114 4.190687 14 H 2.217986 1.073897 3.783481 3.530408 2.586801 15 C 4.305330 3.729741 2.772958 3.864028 5.281841 16 C 3.149241 2.952537 2.229176 2.780291 4.203713 17 C 2.785358 2.233266 2.948718 3.137847 3.816880 18 C 3.863417 2.770268 3.732452 4.298458 4.765769 19 O 4.535045 3.526162 3.532290 4.533965 5.444452 20 H 3.405637 3.646735 2.457709 2.718630 4.439869 21 H 2.721928 2.464591 3.638136 3.386878 3.700662 22 O 5.243337 4.774373 3.261767 4.525889 6.177788 23 O 4.522234 3.259065 4.778566 5.236041 5.296145 6 7 8 9 10 6 H 0.000000 7 H 2.877665 0.000000 8 H 2.337760 1.739135 0.000000 9 C 3.367835 3.450035 3.819166 0.000000 10 H 4.260053 4.474693 4.883891 1.072188 0.000000 11 C 3.823393 2.954338 3.366749 1.396094 2.138321 12 H 4.889040 3.800484 4.259604 2.138401 2.451843 13 H 4.196588 2.580432 2.502690 3.350142 4.215904 14 H 2.499573 4.200258 4.185886 2.113474 2.431597 15 C 4.648141 4.767274 4.014108 3.359984 3.794047 16 C 3.309034 3.810604 2.758275 3.099573 3.841745 17 C 2.774541 4.196044 3.280686 2.776634 3.380785 18 C 4.020366 5.281995 4.625308 2.850189 2.972387 19 O 4.882677 5.449217 4.870569 3.097209 3.167096 20 H 3.414330 3.690175 2.302091 3.918594 4.770444 21 H 2.314662 4.423750 3.374982 3.416799 4.038312 22 O 5.646122 5.298774 4.612648 4.222474 4.611692 23 O 4.610624 6.179681 5.620917 3.413657 3.227440 11 12 13 14 15 11 C 0.000000 12 H 1.072187 0.000000 13 H 2.113706 2.431241 0.000000 14 H 3.349823 4.216235 4.838588 0.000000 15 C 2.847633 2.969593 2.891325 4.404730 0.000000 16 C 2.773585 3.377041 2.612324 3.670311 1.480860 17 C 3.101802 3.846361 3.667876 2.615311 2.309867 18 C 3.368489 3.808531 4.411401 2.882466 2.293452 19 O 3.103004 3.178578 3.937107 3.924122 1.394012 20 H 3.411599 4.029695 2.557842 4.408179 2.220099 21 H 3.918950 4.773395 4.399361 2.568418 3.317665 22 O 3.406632 3.216639 2.983819 5.522390 1.191597 23 O 4.234886 4.632228 5.530536 2.973089 3.419220 16 17 18 19 20 16 C 0.000000 17 C 1.370297 0.000000 18 C 2.309544 1.480241 0.000000 19 O 2.298061 2.297673 1.393605 0.000000 20 H 1.065512 2.183651 3.317415 3.284348 0.000000 21 H 2.182808 1.065012 2.219595 3.283972 2.650309 22 O 2.438169 3.475911 3.419427 2.269430 2.822351 23 O 3.475553 2.437672 1.191594 2.268660 4.453406 21 22 23 21 H 0.000000 22 O 4.453870 0.000000 23 O 2.822028 4.478783 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 -2.379941 0.784134 -0.516227 2 6 0 -1.253028 1.358648 0.322244 3 6 0 -1.255956 -1.361828 0.308762 4 6 0 -2.376304 -0.775950 -0.531343 5 1 0 -3.308300 1.126985 -0.071485 6 1 0 -2.349501 1.182742 -1.521299 7 1 0 -3.308414 -1.131180 -0.104538 8 1 0 -2.332255 -1.154847 -1.543685 9 6 0 -0.816855 0.690570 1.436923 10 1 0 -0.270709 1.213637 2.196996 11 6 0 -0.820538 -0.705506 1.430840 12 1 0 -0.278537 -1.238174 2.187203 13 1 0 -1.098295 -2.421007 0.227653 14 1 0 -1.089507 2.417524 0.249462 15 6 0 1.457433 -1.145343 -0.220342 16 6 0 0.346781 -0.685268 -1.085056 17 6 0 0.344932 0.685028 -1.084964 18 6 0 1.455039 1.148107 -0.222215 19 8 0 2.001842 0.002668 0.353207 20 1 0 -0.055154 -1.326243 -1.835332 21 1 0 -0.060461 1.324060 -1.834326 22 8 0 1.872213 -2.237539 0.014116 23 8 0 1.868665 2.241241 0.009880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368812 0.8944636 0.6723076 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 824.6405477686 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) = -605.610364452 A.U. after 13 cycles Convg = 0.5710D-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 0.000027336 0.000025641 0.000122779 2 6 0.000092001 0.000246316 -0.000029453 3 6 0.000013289 -0.000188006 -0.000062749 4 6 -0.000042148 0.000012341 -0.000012098 5 1 -0.000007259 -0.000013994 0.000010152 6 1 0.000010257 0.000012150 0.000027607 7 1 -0.000019214 0.000014977 0.000020833 8 1 0.000046691 0.000048568 -0.000108756 9 6 -0.000000315 -0.000110433 0.000086183 10 1 0.000000792 -0.000021842 -0.000010967 11 6 -0.000049774 0.000068208 0.000106001 12 1 -0.000004950 0.000008907 -0.000029437 13 1 -0.000033278 0.000091350 0.000033532 14 1 -0.000012556 -0.000108353 0.000038171 15 6 0.000004562 -0.000202722 0.000011090 16 6 -0.000376556 -0.000052613 -0.000034584 17 6 -0.000303739 -0.000005927 -0.000061254 18 6 -0.000008209 -0.000119013 -0.000018278 19 8 0.000002074 0.000503512 0.000000805 20 1 0.000340888 -0.000033575 -0.000008811 21 1 0.000020036 -0.000094715 -0.000048205 22 8 -0.000025978 0.000192858 -0.000046251 23 8 0.000326051 -0.000273637 0.000013692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503512 RMS 0.000126943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000415262 RMS 0.000046628 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 16 17 18 21 22 23 29 31 32 34 35 36 37 38 47 48 49 56 57 59 60 61 63 64 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 --- -0.03119 0.00007 0.00199 0.00468 0.00598 Eigenvalues --- 0.00694 0.00783 0.00829 0.00947 0.01102 Eigenvalues --- 0.01218 0.01355 0.01522 0.01644 0.01854 Eigenvalues --- 0.01972 0.02065 0.02294 0.02383 0.02571 Eigenvalues --- 0.02594 0.02799 0.03169 0.03210 0.03514 Eigenvalues --- 0.03610 0.03844 0.03909 0.05152 0.06239 Eigenvalues --- 0.06377 0.06768 0.06906 0.08598 0.09877 Eigenvalues --- 0.11857 0.12797 0.13982 0.14523 0.16824 Eigenvalues --- 0.19116 0.20628 0.21775 0.23039 0.25428 Eigenvalues --- 0.26362 0.26642 0.27706 0.28434 0.28706 Eigenvalues --- 0.29878 0.30066 0.31292 0.34095 0.37561 Eigenvalues --- 0.39887 0.40219 0.40495 0.40594 0.40670 Eigenvalues --- 0.42435 0.83412 0.93218 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R7 1 -0.31656 -0.31579 -0.24016 -0.22707 -0.20441 R25 R15 R9 R18 D164 1 -0.20346 -0.16901 -0.15707 -0.14488 -0.12494 RFO step: Lambda0=2.677788829D-08 Lambda=-3.67093753D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02244115 RMS(Int)= 0.00055793 Iteration 2 RMS(Cart)= 0.00050393 RMS(Int)= 0.00026640 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00026640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86780 -0.00002 0.00000 0.00236 0.00279 2.87059 R2 2.94828 0.00002 0.00000 0.00208 0.00273 2.95100 R3 2.05032 0.00000 0.00000 -0.00013 -0.00013 2.05020 R4 2.04404 0.00001 0.00000 0.00013 0.00013 2.04417 R5 2.59043 -0.00008 0.00000 -0.00071 -0.00047 2.58996 R6 2.02937 0.00006 0.00000 0.00036 0.00053 2.02990 R7 5.57949 -0.00001 0.00000 -0.01181 -0.01249 5.56699 R8 4.22026 -0.00004 0.00000 -0.00884 -0.00888 4.21138 R9 4.65740 -0.00002 0.00000 -0.02479 -0.02463 4.63278 R10 2.86853 -0.00002 0.00000 -0.00279 -0.00285 2.86569 R11 2.59065 -0.00004 0.00000 -0.00128 -0.00117 2.58948 R12 2.02941 0.00009 0.00000 0.00118 0.00123 2.03064 R13 4.21253 -0.00001 0.00000 0.00908 0.00913 4.22166 R14 5.57227 -0.00001 0.00000 0.01156 0.01121 5.58348 R15 4.64440 -0.00008 0.00000 0.02324 0.02324 4.66763 R16 2.05031 -0.00001 0.00000 0.00004 0.00004 2.05035 R17 2.04435 -0.00008 0.00000 -0.00155 -0.00064 2.04371 R18 5.25399 -0.00002 0.00000 0.02006 0.01946 5.27345 R19 5.21238 -0.00002 0.00000 0.08181 0.08150 5.29388 R20 2.02614 0.00000 0.00000 0.00013 0.00013 2.02627 R21 2.63823 0.00005 0.00000 0.00045 0.00070 2.63894 R22 5.24708 -0.00005 0.00000 -0.01134 -0.01102 5.23605 R23 2.02614 0.00001 0.00000 -0.00002 -0.00002 2.02612 R24 4.93658 0.00001 0.00000 -0.00030 -0.00024 4.93634 R25 4.94222 -0.00001 0.00000 0.00011 0.00015 4.94238 R26 2.79842 0.00009 0.00000 -0.00027 -0.00038 2.79804 R27 2.63430 0.00003 0.00000 -0.00042 -0.00022 2.63408 R28 2.25179 0.00019 0.00000 0.00065 0.00065 2.25245 R29 2.58949 0.00004 0.00000 -0.00072 -0.00070 2.58879 R30 2.01353 -0.00024 0.00000 -0.00429 -0.00427 2.00926 R31 2.79725 0.00024 0.00000 0.00655 0.00652 2.80377 R32 2.01258 0.00004 0.00000 -0.00014 -0.00016 2.01242 R33 2.63353 0.00042 0.00000 0.00589 0.00608 2.63961 R34 2.25179 0.00041 0.00000 0.00044 0.00044 2.25223 A1 1.96295 0.00002 0.00000 -0.00001 -0.00077 1.96217 A2 1.86426 -0.00001 0.00000 0.00268 0.00317 1.86743 A3 1.93155 -0.00001 0.00000 -0.00242 -0.00243 1.92912 A4 1.89858 -0.00002 0.00000 -0.00073 -0.00064 1.89794 A5 1.93845 0.00001 0.00000 0.00206 0.00245 1.94090 A6 1.86347 0.00001 0.00000 -0.00163 -0.00178 1.86169 A7 2.09561 0.00001 0.00000 0.00698 0.00681 2.10242 A8 2.03633 -0.00001 0.00000 -0.00441 -0.00400 2.03234 A9 1.44742 -0.00002 0.00000 -0.01869 -0.01912 1.42830 A10 1.63985 -0.00002 0.00000 -0.00847 -0.00883 1.63103 A11 1.44098 -0.00002 0.00000 0.00163 0.00154 1.44252 A12 2.07969 0.00001 0.00000 -0.00042 -0.00057 2.07912 A13 1.44829 0.00001 0.00000 0.00924 0.00941 1.45769 A14 2.15403 0.00003 0.00000 -0.00044 -0.00064 2.15340 A15 2.17459 0.00001 0.00000 0.00671 0.00657 2.18115 A16 1.45137 -0.00001 0.00000 -0.00842 -0.00829 1.44308 A17 0.81073 0.00002 0.00000 0.00345 0.00354 0.81427 A18 2.09743 0.00002 0.00000 -0.00406 -0.00400 2.09343 A19 2.03445 -0.00001 0.00000 0.00395 0.00411 2.03856 A20 1.44163 0.00001 0.00000 0.01753 0.01726 1.45889 A21 1.44264 0.00001 0.00000 -0.00298 -0.00311 1.43954 A22 2.07987 -0.00001 0.00000 -0.00049 -0.00062 2.07925 A23 1.70935 0.00000 0.00000 0.00074 0.00079 1.71014 A24 1.45263 0.00000 0.00000 -0.00984 -0.00965 1.44298 A25 2.15548 -0.00005 0.00000 -0.00125 -0.00141 2.15407 A26 2.17636 -0.00001 0.00000 -0.00754 -0.00775 2.16861 A27 1.44714 0.00002 0.00000 0.00744 0.00754 1.45468 A28 0.81255 -0.00004 0.00000 -0.00380 -0.00377 0.80878 A29 1.96308 -0.00004 0.00000 -0.00043 -0.00120 1.96189 A30 1.89819 0.00003 0.00000 0.00076 0.00128 1.89947 A31 1.93840 0.00002 0.00000 0.00207 0.00258 1.94098 A32 1.54239 -0.00003 0.00000 -0.02990 -0.03026 1.51213 A33 1.86502 0.00000 0.00000 -0.00183 -0.00109 1.86393 A34 1.93121 0.00001 0.00000 0.00015 0.00000 1.93121 A35 1.86337 -0.00002 0.00000 -0.00089 -0.00172 1.86165 A36 2.76644 0.00000 0.00000 0.01029 0.00898 2.77541 A37 2.09528 0.00000 0.00000 -0.00263 -0.00254 2.09274 A38 2.07485 0.00000 0.00000 0.00137 0.00122 2.07607 A39 2.08550 0.00001 0.00000 0.00044 0.00048 2.08598 A40 2.01718 0.00000 0.00000 -0.00116 -0.00101 2.01616 A41 1.56595 0.00000 0.00000 -0.00177 -0.00187 1.56408 A42 2.07504 0.00000 0.00000 -0.00124 -0.00145 2.07359 A43 2.09452 0.00000 0.00000 0.00242 0.00252 2.09704 A44 2.08563 0.00000 0.00000 -0.00012 -0.00004 2.08559 A45 1.85178 0.00011 0.00000 0.00194 0.00169 1.85347 A46 2.29258 -0.00003 0.00000 -0.00112 -0.00100 2.29158 A47 2.13879 -0.00007 0.00000 -0.00084 -0.00072 2.13806 A48 1.07299 0.00000 0.00000 0.00129 0.00135 1.07434 A49 0.92349 0.00001 0.00000 0.00036 0.00039 0.92388 A50 1.23537 0.00000 0.00000 0.00311 0.00300 1.23837 A51 1.49143 0.00001 0.00000 0.00188 0.00194 1.49337 A52 1.92105 0.00000 0.00000 0.01513 0.01543 1.93648 A53 2.15037 0.00001 0.00000 -0.01639 -0.01669 2.13368 A54 0.86842 -0.00001 0.00000 -0.01345 -0.01331 0.85511 A55 1.65072 -0.00001 0.00000 -0.01568 -0.01547 1.63525 A56 0.84525 0.00001 0.00000 -0.00130 -0.00121 0.84404 A57 2.22452 -0.00001 0.00000 -0.01768 -0.01760 2.20692 A58 1.60208 0.00000 0.00000 0.01669 0.01644 1.61853 A59 1.31931 0.00000 0.00000 -0.00377 -0.00367 1.31563 A60 0.96812 -0.00001 0.00000 -0.01425 -0.01401 0.95411 A61 2.45382 -0.00003 0.00000 -0.03991 -0.03977 2.41404 A62 1.74056 0.00000 0.00000 0.03420 0.03362 1.77417 A63 0.94483 0.00001 0.00000 -0.00793 -0.00700 0.93783 A64 1.48572 -0.00003 0.00000 -0.02551 -0.02541 1.46031 A65 2.29650 0.00000 0.00000 0.00208 0.00159 2.29809 A66 1.31343 0.00001 0.00000 0.01851 0.01866 1.33208 A67 1.88773 0.00002 0.00000 0.00144 0.00168 1.88941 A68 2.10272 -0.00001 0.00000 0.00120 0.00111 2.10383 A69 2.21568 -0.00001 0.00000 -0.00170 -0.00184 2.21383 A70 1.07365 0.00000 0.00000 -0.00140 -0.00139 1.07227 A71 1.64586 -0.00003 0.00000 0.01173 0.01203 1.65789 A72 0.85652 0.00001 0.00000 -0.00078 -0.00077 0.85576 A73 1.49161 0.00001 0.00000 -0.00160 -0.00157 1.49004 A74 1.92712 0.00000 0.00000 -0.01761 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0.00000 -0.04830 -0.04831 0.50115 D151 2.28061 -0.00001 0.00000 -0.01909 -0.01902 2.26160 D152 -1.27641 0.00000 0.00000 -0.01971 -0.01967 -1.29609 D153 1.30860 -0.00002 0.00000 -0.03080 -0.03131 1.27728 D154 0.91956 -0.00001 0.00000 -0.05813 -0.05841 0.86116 D155 2.65071 -0.00003 0.00000 -0.02892 -0.02911 2.62160 D156 -0.90632 -0.00001 0.00000 -0.02954 -0.02977 -0.93609 D157 0.40242 -0.00001 0.00000 -0.04354 -0.04370 0.35873 D158 0.01339 0.00000 0.00000 -0.07087 -0.07079 -0.05740 D159 1.74454 -0.00002 0.00000 -0.04166 -0.04150 1.70304 D160 -1.81249 0.00000 0.00000 -0.04228 -0.04215 -1.85464 D161 -1.34067 0.00001 0.00000 -0.00963 -0.00999 -1.35066 D162 -1.72971 0.00001 0.00000 -0.03696 -0.03708 -1.76679 D163 0.00144 0.00000 0.00000 -0.00775 -0.00779 -0.00635 D164 2.72760 0.00001 0.00000 -0.00837 -0.00844 2.71916 D165 2.21716 0.00000 0.00000 -0.01247 -0.01284 2.20432 D166 1.82813 0.00001 0.00000 -0.03980 -0.03993 1.78820 D167 -2.72391 -0.00001 0.00000 -0.01059 -0.01064 -2.73455 D168 0.00225 0.00001 0.00000 -0.01121 -0.01130 -0.00905 D169 1.83230 0.00001 0.00000 0.01086 0.01073 1.84304 D170 -1.29942 0.00001 0.00000 0.01533 0.01515 -1.28427 D171 0.76481 0.00003 0.00000 0.00576 0.00593 0.77075 D172 -2.36691 0.00003 0.00000 0.01023 0.01035 -2.35656 D173 1.41110 0.00002 0.00000 0.01865 0.01872 1.42982 D174 -1.72062 0.00002 0.00000 0.02311 0.02314 -1.69749 D175 2.21567 0.00003 0.00000 0.01481 0.01460 2.23027 D176 -0.91605 0.00003 0.00000 0.01927 0.01901 -0.89704 D177 -0.08978 0.00002 0.00000 0.00854 0.00867 -0.08111 D178 3.06168 0.00002 0.00000 0.01300 0.01308 3.07476 D179 -2.84738 0.00000 0.00000 0.00675 0.00691 -2.84047 D180 0.30409 0.00000 0.00000 0.01121 0.01132 0.31541 D181 0.14886 -0.00002 0.00000 -0.00594 -0.00611 0.14275 D182 -3.00152 -0.00003 0.00000 -0.00992 -0.01005 -3.01157 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.126002 0.001800 NO RMS Displacement 0.022575 0.001200 NO Predicted change in Energy=-2.201174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793259 -0.266372 -0.373561 2 6 0 -0.350446 0.130195 -0.111748 3 6 0 -1.980708 2.284141 -0.432012 4 6 0 -2.719052 0.970427 -0.601254 5 1 0 -1.796932 -0.874685 -1.271885 6 1 0 -2.165854 -0.892051 0.426335 7 1 0 -3.089124 0.947888 -1.620939 8 1 0 -3.586049 0.934293 0.044206 9 6 0 0.165233 1.276317 -0.658449 10 1 0 1.227300 1.397998 -0.741744 11 6 0 -0.668703 2.385555 -0.814201 12 1 0 -0.236823 3.347740 -1.007171 13 1 0 -2.580800 3.174036 -0.380306 14 1 0 0.318806 -0.660308 0.172964 15 6 0 -0.853794 3.246533 1.894594 16 6 0 -1.644875 2.002332 1.758555 17 6 0 -0.798940 0.936484 1.916861 18 6 0 0.568137 1.463130 2.151553 19 8 0 0.477327 2.850010 2.012179 20 1 0 -2.696348 2.010666 1.916179 21 1 0 -1.056283 -0.048554 2.229189 22 8 0 -1.183821 4.391860 1.900688 23 8 0 1.594010 0.908456 2.397266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519053 0.000000 3 C 2.558059 2.720258 0.000000 4 C 1.561604 2.560449 1.516456 0.000000 5 H 1.084917 2.109034 3.273735 2.168983 0.000000 6 H 1.081728 2.151797 3.295335 2.197906 1.737918 7 H 2.170172 3.232126 2.104212 1.084997 2.261276 8 H 2.197777 3.337668 2.150812 1.081484 2.864513 9 C 2.509330 1.370548 2.381606 2.901024 2.975433 10 H 3.468351 2.119787 3.342529 3.971932 3.819962 11 C 2.914018 2.383563 1.370296 2.500372 3.480163 12 H 3.985694 3.341749 2.122071 3.460903 4.509200 13 H 3.529401 3.783063 1.074568 2.218969 4.219183 14 H 2.216911 1.074177 3.784646 3.533736 2.570972 15 C 4.285747 3.740365 2.758483 3.858641 5.282096 16 C 3.116882 2.945925 2.234006 2.790588 4.181377 17 C 2.771563 2.228565 2.954650 3.166841 3.800582 18 C 3.865690 2.782631 3.720951 4.315821 4.772720 19 O 4.534219 3.548755 3.512294 4.536485 5.461747 20 H 3.353115 3.626556 2.470005 2.723982 4.392943 21 H 2.713832 2.451559 3.657597 3.437227 3.672680 22 O 5.219458 4.786042 3.243299 4.508087 6.178803 23 O 4.531147 3.268294 4.761925 5.253329 5.304786 6 7 8 9 10 6 H 0.000000 7 H 2.903297 0.000000 8 H 2.344890 1.737765 0.000000 9 C 3.363413 3.409559 3.831817 0.000000 10 H 4.257021 4.427990 4.899088 1.072254 0.000000 11 C 3.810917 2.928506 3.369559 1.396466 2.139006 12 H 4.873595 3.777780 4.259981 2.138704 2.452673 13 H 4.166043 2.598711 2.491422 3.349537 4.217413 14 H 2.508275 4.173532 4.219861 2.113137 2.428719 15 C 4.583139 4.758093 4.029344 3.382041 3.833838 16 C 3.228572 3.823439 2.801402 3.105721 3.855659 17 C 2.726474 4.214392 3.357800 2.770801 3.374436 18 C 3.999745 5.279463 4.688053 2.844880 2.968148 19 O 4.848126 5.434812 4.904479 3.115472 3.202326 20 H 3.305574 3.714159 2.335472 3.918753 4.778590 21 H 2.278797 4.466411 3.484230 3.403798 4.016678 22 O 5.572954 5.281380 4.601303 4.251557 4.664671 23 O 4.611179 6.170841 5.689514 3.393246 3.198048 11 12 13 14 15 11 C 0.000000 12 H 1.072175 0.000000 13 H 2.113310 2.432562 0.000000 14 H 3.350665 4.214961 4.839010 0.000000 15 C 2.848353 2.968356 2.857093 4.427461 0.000000 16 C 2.778281 3.382599 2.612197 3.668760 1.480660 17 C 3.094425 3.831461 3.668602 2.615392 2.310808 18 C 3.343103 3.765270 4.387860 2.913069 2.295309 19 O 3.085049 3.142327 3.896295 3.966129 1.393893 20 H 3.421529 4.047592 2.576941 4.389084 2.218747 21 H 3.916290 4.762390 4.417998 2.548171 3.318216 22 O 3.414854 3.231506 2.938975 5.546830 1.191943 23 O 4.197048 4.570804 5.502436 3.005776 3.422138 16 17 18 19 20 16 C 0.000000 17 C 1.369927 0.000000 18 C 2.311409 1.483690 0.000000 19 O 2.299266 2.302070 1.396821 0.000000 20 H 1.063254 2.180372 3.318442 3.284193 0.000000 21 H 2.184964 1.064929 2.220350 3.286446 2.651070 22 O 2.437748 3.476783 3.421951 2.269173 2.821003 23 O 3.477772 2.440857 1.191828 2.272643 4.455725 21 22 23 21 H 0.000000 22 O 4.454375 0.000000 23 O 2.822795 4.482972 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 -2.370876 0.760072 -0.555554 2 6 0 -1.264967 1.367622 0.290240 3 6 0 -1.241788 -1.352021 0.343273 4 6 0 -2.383447 -0.800034 -0.488330 5 1 0 -3.311184 1.133489 -0.163857 6 1 0 -2.300891 1.107118 -1.577708 7 1 0 -3.303142 -1.122638 -0.011563 8 1 0 -2.378632 -1.234392 -1.478743 9 6 0 -0.825648 0.730439 1.421345 10 1 0 -0.291663 1.280080 2.171334 11 6 0 -0.804389 -0.665654 1.445676 12 1 0 -0.247521 -1.171901 2.209332 13 1 0 -1.064912 -2.410139 0.281639 14 1 0 -1.119374 2.427833 0.197446 15 6 0 1.450036 -1.152886 -0.225638 16 6 0 0.339928 -0.683946 -1.085935 17 6 0 0.348010 0.685955 -1.088214 18 6 0 1.461198 1.142389 -0.219988 19 8 0 2.004458 -0.011108 0.350469 20 1 0 -0.071586 -1.320329 -1.831710 21 1 0 -0.048026 1.330630 -1.837630 22 8 0 1.856676 -2.249111 0.006014 23 8 0 1.874940 2.233799 0.021042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2355652 0.8956308 0.6726946 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 824.6078778300 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) = -605.610296711 A.U. after 12 cycles Convg = 0.7132D-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 -0.000070462 0.000346568 -0.000415118 2 6 -0.000777700 -0.000413397 -0.000037520 3 6 -0.000043690 0.001244186 -0.000207837 4 6 0.000290033 -0.000651107 0.000370662 5 1 0.000067289 0.000143366 -0.000130382 6 1 -0.000210390 0.000070858 -0.000110089 7 1 0.000222482 -0.000060698 -0.000110354 8 1 0.000141204 -0.000381691 0.000449629 9 6 0.000126342 0.000306213 -0.000108177 10 1 -0.000025009 0.000050434 -0.000003435 11 6 0.000032977 -0.000318166 -0.000157638 12 1 -0.000051464 -0.000020606 0.000017609 13 1 0.000091365 -0.000454785 -0.000147433 14 1 -0.000036587 0.000094521 0.000122467 15 6 0.000016913 0.000082514 -0.000165320 16 6 0.001598576 -0.000218950 0.000269559 17 6 0.001953840 0.000862156 0.000469707 18 6 -0.000933916 0.000677851 -0.000708575 19 8 0.000252703 -0.002160718 0.000322540 20 1 -0.001536677 0.000120606 0.000001525 21 1 -0.000318859 0.000048899 0.000069248 22 8 -0.000053031 -0.000103499 0.000099518 23 8 -0.000735939 0.000735446 0.000109415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160718 RMS 0.000566351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001821235 RMS 0.000188653 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 16 17 18 19 21 22 29 31 35 36 48 49 50 55 56 57 58 59 60 61 64 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 --- -0.03050 0.00043 0.00178 0.00405 0.00588 Eigenvalues --- 0.00652 0.00780 0.00826 0.00935 0.01100 Eigenvalues --- 0.01222 0.01366 0.01533 0.01620 0.01848 Eigenvalues --- 0.01970 0.02057 0.02298 0.02393 0.02586 Eigenvalues --- 0.02608 0.02807 0.03174 0.03236 0.03528 Eigenvalues --- 0.03622 0.03834 0.03918 0.05117 0.06254 Eigenvalues --- 0.06286 0.06784 0.06934 0.08632 0.09870 Eigenvalues --- 0.11860 0.12833 0.13988 0.14542 0.16825 Eigenvalues --- 0.19055 0.20636 0.21882 0.22971 0.25523 Eigenvalues --- 0.26442 0.26682 0.27890 0.28536 0.28842 Eigenvalues --- 0.29886 0.30064 0.31833 0.34230 0.37636 Eigenvalues --- 0.39888 0.40219 0.40496 0.40595 0.40673 Eigenvalues --- 0.42662 0.83580 0.93723 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.32003 -0.31203 -0.23662 -0.22670 -0.21104 R7 R9 R15 R18 R22 1 -0.20592 -0.16051 -0.15994 -0.14022 -0.12861 RFO step: Lambda0=7.882539407D-07 Lambda=-1.27483870D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01446749 RMS(Int)= 0.00024264 Iteration 2 RMS(Cart)= 0.00020238 RMS(Int)= 0.00010550 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87059 -0.00012 0.00000 -0.00280 -0.00263 2.86796 R2 2.95100 -0.00065 0.00000 -0.00319 -0.00292 2.94808 R3 2.05020 0.00003 0.00000 0.00010 0.00010 2.05029 R4 2.04417 -0.00005 0.00000 -0.00007 -0.00007 2.04410 R5 2.58996 0.00024 0.00000 0.00045 0.00054 2.59050 R6 2.02990 -0.00001 0.00000 -0.00036 -0.00029 2.02961 R7 5.56699 -0.00019 0.00000 0.00599 0.00571 5.57270 R8 4.21138 0.00007 0.00000 0.00248 0.00246 4.21383 R9 4.63278 0.00005 0.00000 0.01251 0.01257 4.64535 R10 2.86569 0.00015 0.00000 0.00225 0.00222 2.86791 R11 2.58948 -0.00003 0.00000 0.00072 0.00077 2.59025 R12 2.03064 -0.00045 0.00000 -0.00112 -0.00110 2.02954 R13 4.22166 0.00009 0.00000 -0.00365 -0.00363 4.21803 R14 5.58348 0.00003 0.00000 -0.00539 -0.00551 5.57797 R15 4.66763 0.00035 0.00000 -0.01330 -0.01331 4.65432 R16 2.05035 0.00003 0.00000 0.00000 0.00000 2.05035 R17 2.04371 0.00015 0.00000 -0.00002 0.00035 2.04406 R18 5.27345 -0.00004 0.00000 -0.01213 -0.01237 5.26108 R19 5.29388 -0.00001 0.00000 -0.05323 -0.05333 5.24055 R20 2.02627 -0.00002 0.00000 -0.00011 -0.00011 2.02616 R21 2.63894 -0.00013 0.00000 -0.00071 -0.00061 2.63833 R22 5.23605 0.00012 0.00000 0.00487 0.00500 5.24106 R23 2.02612 -0.00004 0.00000 0.00000 0.00000 2.02612 R24 4.93634 0.00002 0.00000 0.00323 0.00326 4.93959 R25 4.94238 -0.00002 0.00000 -0.00457 -0.00456 4.93781 R26 2.79804 -0.00041 0.00000 0.00011 0.00007 2.79811 R27 2.63408 0.00000 0.00000 0.00078 0.00085 2.63492 R28 2.25245 -0.00008 0.00000 -0.00038 -0.00038 2.25207 R29 2.58879 -0.00028 0.00000 0.00042 0.00041 2.58920 R30 2.00926 0.00108 0.00000 0.00356 0.00358 2.01283 R31 2.80377 -0.00138 0.00000 -0.00547 -0.00548 2.79829 R32 2.01242 0.00006 0.00000 0.00044 0.00044 2.01286 R33 2.63961 -0.00182 0.00000 -0.00575 -0.00567 2.63394 R34 2.25223 -0.00095 0.00000 -0.00020 -0.00020 2.25203 A1 1.96217 0.00001 0.00000 0.00100 0.00066 1.96283 A2 1.86743 -0.00001 0.00000 -0.00228 -0.00208 1.86535 A3 1.92912 0.00011 0.00000 0.00183 0.00184 1.93097 A4 1.89794 0.00001 0.00000 0.00065 0.00069 1.89863 A5 1.94090 -0.00014 0.00000 -0.00268 -0.00251 1.93840 A6 1.86169 0.00003 0.00000 0.00151 0.00144 1.86313 A7 2.10242 -0.00004 0.00000 -0.00460 -0.00467 2.09775 A8 2.03234 0.00007 0.00000 0.00215 0.00232 2.03466 A9 1.42830 0.00005 0.00000 0.01332 0.01314 1.44143 A10 1.63103 0.00008 0.00000 0.00741 0.00726 1.63829 A11 1.44252 0.00008 0.00000 0.00040 0.00036 1.44288 A12 2.07912 -0.00002 0.00000 0.00057 0.00051 2.07963 A13 1.45769 -0.00001 0.00000 -0.00543 -0.00536 1.45233 A14 2.15340 -0.00003 0.00000 0.00124 0.00117 2.15456 A15 2.18115 -0.00008 0.00000 -0.00483 -0.00488 2.17628 A16 1.44308 -0.00003 0.00000 0.00406 0.00411 1.44720 A17 0.81427 -0.00003 0.00000 -0.00204 -0.00201 0.81226 A18 2.09343 -0.00016 0.00000 0.00208 0.00209 2.09552 A19 2.03856 0.00014 0.00000 -0.00276 -0.00269 2.03587 A20 1.45889 -0.00012 0.00000 -0.01142 -0.01153 1.44736 A21 1.43954 -0.00009 0.00000 0.00103 0.00099 1.44052 A22 2.07925 0.00002 0.00000 0.00110 0.00105 2.08029 A23 1.71014 0.00000 0.00000 -0.00069 -0.00067 1.70946 A24 1.44298 0.00003 0.00000 0.00549 0.00556 1.44853 A25 2.15407 0.00021 0.00000 0.00092 0.00087 2.15493 A26 2.16861 0.00004 0.00000 0.00568 0.00560 2.17421 A27 1.45468 -0.00007 0.00000 -0.00414 -0.00410 1.45058 A28 0.80878 0.00015 0.00000 0.00239 0.00240 0.81118 A29 1.96189 0.00021 0.00000 0.00170 0.00137 1.96325 A30 1.89947 -0.00011 0.00000 -0.00134 -0.00117 1.89829 A31 1.94098 -0.00016 0.00000 -0.00282 -0.00260 1.93838 A32 1.51213 0.00010 0.00000 0.01970 0.01954 1.53167 A33 1.86393 -0.00008 0.00000 -0.00059 -0.00027 1.86366 A34 1.93121 0.00003 0.00000 0.00057 0.00051 1.93172 A35 1.86165 0.00010 0.00000 0.00260 0.00229 1.86394 A36 2.77541 -0.00001 0.00000 -0.00489 -0.00538 2.77003 A37 2.09274 0.00003 0.00000 0.00162 0.00166 2.09441 A38 2.07607 -0.00003 0.00000 -0.00087 -0.00093 2.07514 A39 2.08598 0.00000 0.00000 -0.00017 -0.00015 2.08583 A40 2.01616 -0.00001 0.00000 0.00027 0.00033 2.01650 A41 1.56408 0.00002 0.00000 0.00204 0.00200 1.56608 A42 2.07359 0.00002 0.00000 0.00117 0.00108 2.07468 A43 2.09704 -0.00006 0.00000 -0.00182 -0.00178 2.09526 A44 2.08559 0.00004 0.00000 0.00005 0.00009 2.08568 A45 1.85347 -0.00047 0.00000 -0.00133 -0.00143 1.85204 A46 2.29158 0.00016 0.00000 0.00103 0.00107 2.29266 A47 2.13806 0.00031 0.00000 0.00033 0.00037 2.13844 A48 1.07434 0.00001 0.00000 -0.00067 -0.00065 1.07369 A49 0.92388 -0.00011 0.00000 -0.00031 -0.00031 0.92357 A50 1.23837 -0.00011 0.00000 -0.00206 -0.00213 1.23625 A51 1.49337 -0.00009 0.00000 -0.00143 -0.00141 1.49196 A52 1.93648 -0.00001 0.00000 -0.00957 -0.00944 1.92704 A53 2.13368 -0.00003 0.00000 0.01007 0.00994 2.14362 A54 0.85511 0.00007 0.00000 0.00879 0.00883 0.86394 A55 1.63525 0.00003 0.00000 0.00944 0.00953 1.64478 A56 0.84404 -0.00001 0.00000 0.00051 0.00055 0.84458 A57 2.20692 0.00006 0.00000 0.01104 0.01108 2.21799 A58 1.61853 -0.00003 0.00000 -0.01032 -0.01040 1.60812 A59 1.31563 0.00001 0.00000 0.00167 0.00171 1.31734 A60 0.95411 0.00007 0.00000 0.00903 0.00912 0.96324 A61 2.41404 0.00018 0.00000 0.02534 0.02540 2.43945 A62 1.77417 -0.00008 0.00000 -0.02108 -0.02131 1.75286 A63 0.93783 0.00001 0.00000 0.00326 0.00366 0.94148 A64 1.46031 0.00011 0.00000 0.01598 0.01602 1.47633 A65 2.29809 -0.00003 0.00000 -0.00134 -0.00152 2.29657 A66 1.33208 -0.00008 0.00000 -0.01214 -0.01208 1.32000 A67 1.88941 -0.00010 0.00000 -0.00140 -0.00131 1.88810 A68 2.10383 0.00001 0.00000 -0.00055 -0.00059 2.10324 A69 2.21383 0.00010 0.00000 0.00175 0.00170 2.21553 A70 1.07227 -0.00003 0.00000 0.00083 0.00083 1.07310 A71 1.65789 0.00008 0.00000 -0.00713 -0.00701 1.65087 A72 0.85576 -0.00003 0.00000 0.00049 0.00050 0.85625 A73 1.49004 -0.00002 0.00000 0.00141 0.00142 1.49146 A74 1.90962 -0.00001 0.00000 0.01093 0.01099 1.92061 A75 2.16325 -0.00004 0.00000 -0.01230 -0.01237 2.15088 A76 0.80436 0.00003 0.00000 0.00001 0.00001 0.80437 A77 1.58285 -0.00004 0.00000 -0.00532 -0.00539 1.57746 A78 1.35191 0.00003 0.00000 0.00057 0.00072 1.35264 A79 2.06023 0.00002 0.00000 0.00628 0.00622 2.06646 A80 2.29411 -0.00003 0.00000 0.00226 0.00205 2.29616 A81 1.49914 0.00008 0.00000 -0.01326 -0.01317 1.48597 A82 1.30166 0.00000 0.00000 0.01167 0.01177 1.31343 A83 1.88713 -0.00002 0.00000 0.00068 0.00067 1.88780 A84 2.21973 -0.00005 0.00000 -0.00410 -0.00409 2.21563 A85 2.09971 0.00007 0.00000 0.00304 0.00304 2.10275 A86 1.85120 0.00038 0.00000 0.00130 0.00126 1.85246 A87 2.29231 0.00016 0.00000 -0.00011 -0.00009 2.29222 A88 2.13959 -0.00053 0.00000 -0.00116 -0.00114 2.13845 A89 1.93152 0.00022 0.00000 0.00059 0.00065 1.93217 D1 -0.52175 -0.00006 0.00000 -0.03539 -0.03528 -0.55703 D2 3.01448 -0.00007 0.00000 -0.03048 -0.03049 2.98399 D3 0.83067 -0.00002 0.00000 -0.03215 -0.03214 0.79853 D4 1.24412 -0.00007 0.00000 -0.03029 -0.03027 1.21385 D5 1.65279 -0.00006 0.00000 -0.03481 -0.03483 1.61796 D6 1.56072 -0.00005 0.00000 -0.03548 -0.03539 1.52533 D7 -1.18624 -0.00006 0.00000 -0.03057 -0.03059 -1.21683 D8 2.91313 -0.00001 0.00000 -0.03224 -0.03225 2.88089 D9 -2.95660 -0.00006 0.00000 -0.03038 -0.03038 -2.98697 D10 -2.54793 -0.00005 0.00000 -0.03490 -0.03494 -2.58287 D11 -2.70196 0.00004 0.00000 -0.03402 -0.03389 -2.73585 D12 0.83427 0.00003 0.00000 -0.02911 -0.02909 0.80518 D13 -1.34954 0.00007 0.00000 -0.03078 -0.03075 -1.38029 D14 -0.93609 0.00003 0.00000 -0.02892 -0.02888 -0.96496 D15 -0.52742 0.00003 0.00000 -0.03344 -0.03344 -0.56086 D16 -0.05583 0.00007 0.00000 0.04481 0.04480 -0.01103 D17 2.00522 0.00003 0.00000 0.04424 0.04454 2.04975 D18 -2.23215 -0.00001 0.00000 0.04495 0.04510 -2.18706 D19 -0.88342 0.00005 0.00000 0.03074 0.03082 -0.85260 D20 -2.12041 0.00008 0.00000 0.04661 0.04653 -2.07387 D21 -0.05936 0.00003 0.00000 0.04604 0.04626 -0.01310 D22 1.98646 0.00000 0.00000 0.04674 0.04683 2.03328 D23 -2.94799 0.00006 0.00000 0.03254 0.03254 -2.91545 D24 2.11790 0.00012 0.00000 0.04593 0.04581 2.16371 D25 -2.10424 0.00008 0.00000 0.04535 0.04554 -2.05870 D26 -0.05842 0.00004 0.00000 0.04606 0.04610 -0.01232 D27 1.29031 0.00010 0.00000 0.03185 0.03182 1.32213 D28 -2.80097 0.00003 0.00000 0.00744 0.00728 -2.79369 D29 0.59549 0.00000 0.00000 0.00489 0.00474 0.60023 D30 -0.06443 0.00006 0.00000 0.00270 0.00272 -0.06171 D31 -2.95116 0.00003 0.00000 0.00015 0.00018 -2.95097 D32 2.14619 -0.00004 0.00000 -0.00614 -0.00613 2.14006 D33 -0.74054 -0.00007 0.00000 -0.00869 -0.00867 -0.74921 D34 1.70008 -0.00002 0.00000 0.00963 0.00964 1.70972 D35 -1.18665 -0.00005 0.00000 0.00708 0.00711 -1.17954 D36 -1.16135 0.00005 0.00000 0.01234 0.01239 -1.14895 D37 -0.49914 0.00008 0.00000 0.01544 0.01552 -0.48362 D38 -0.23708 0.00017 0.00000 0.02321 0.02335 -0.21373 D39 -1.18068 0.00008 0.00000 0.01335 0.01340 -1.16728 D40 -2.60280 0.00000 0.00000 -0.00463 -0.00455 -2.60734 D41 0.05447 -0.00007 0.00000 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D60 -1.13629 0.00003 0.00000 0.00234 0.00243 -1.13386 D61 -3.04588 0.00008 0.00000 -0.01397 -0.01389 -3.05977 D62 0.60559 -0.00006 0.00000 -0.03220 -0.03222 0.57337 D63 -1.47633 0.00000 0.00000 -0.03116 -0.03139 -1.50773 D64 2.78728 -0.00009 0.00000 -0.03421 -0.03422 2.75305 D65 -2.93760 -0.00006 0.00000 -0.03088 -0.03081 -2.96841 D66 1.26367 0.00000 0.00000 -0.02983 -0.02999 1.23368 D67 -0.75591 -0.00009 0.00000 -0.03288 -0.03282 -0.78873 D68 -0.75080 -0.00005 0.00000 -0.03116 -0.03115 -0.78195 D69 -2.83272 0.00000 0.00000 -0.03012 -0.03033 -2.86305 D70 1.43089 -0.00009 0.00000 -0.03316 -0.03315 1.39773 D71 -1.56573 -0.00022 0.00000 -0.03441 -0.03434 -1.60006 D72 2.63554 -0.00016 0.00000 -0.03336 -0.03351 2.60203 D73 0.61596 -0.00025 0.00000 -0.03641 -0.03634 0.57962 D74 -0.60279 0.00007 0.00000 0.00158 0.00164 -0.60115 D75 2.78735 0.00008 0.00000 0.00427 0.00434 2.79169 D76 2.94969 0.00005 0.00000 0.00109 0.00104 2.95073 D77 0.05664 0.00006 0.00000 0.00378 0.00375 0.06039 D78 1.13505 -0.00007 0.00000 -0.00371 -0.00376 1.13129 D79 -1.75800 -0.00007 0.00000 -0.00102 -0.00106 -1.75906 D80 0.76260 -0.00001 0.00000 -0.00906 -0.00908 0.75351 D81 -2.13045 0.00000 0.00000 -0.00637 -0.00638 -2.13683 D82 1.16850 -0.00002 0.00000 0.00533 0.00531 1.17380 D83 -1.72455 -0.00002 0.00000 0.00802 0.00801 -1.71654 D84 -0.98061 -0.00003 0.00000 -0.00038 -0.00041 -0.98102 D85 -2.53059 0.00018 0.00000 0.00659 0.00666 -2.52393 D86 0.97196 -0.00006 0.00000 -0.01652 -0.01643 0.95553 D87 1.13248 -0.00018 0.00000 0.00985 0.00983 1.14231 D88 1.70276 -0.00012 0.00000 0.00868 0.00867 1.71143 D89 1.15040 -0.00017 0.00000 0.01019 0.01019 1.16059 D90 2.61632 -0.00009 0.00000 -0.00474 -0.00469 2.61163 D91 -0.03487 -0.00016 0.00000 -0.00999 -0.00988 -0.04475 D92 -0.98619 -0.00004 0.00000 0.00636 0.00634 -0.97985 D93 -0.41592 0.00003 0.00000 0.00519 0.00518 -0.41074 D94 -0.96828 -0.00002 0.00000 0.00670 0.00670 -0.96158 D95 0.49764 0.00005 0.00000 -0.00823 -0.00818 0.48946 D96 -2.15355 -0.00001 0.00000 -0.01348 -0.01337 -2.16692 D97 -3.08788 -0.00009 0.00000 -0.00035 -0.00042 -3.08830 D98 -2.51761 -0.00002 0.00000 -0.00151 -0.00158 -2.51919 D99 -3.06997 -0.00007 0.00000 0.00000 -0.00006 -3.07003 D100 -1.60404 0.00000 0.00000 -0.01494 -0.01494 -1.61899 D101 2.02795 -0.00006 0.00000 -0.02019 -0.02013 2.00782 D102 2.62839 -0.00020 0.00000 0.02201 0.02198 2.65037 D103 -3.08452 -0.00013 0.00000 0.02085 0.02082 -3.06370 D104 2.64631 -0.00018 0.00000 0.02236 0.02234 2.66864 D105 -2.17096 -0.00011 0.00000 0.00742 0.00745 -2.16351 D106 1.46104 -0.00017 0.00000 0.00217 0.00226 1.46330 D107 0.47991 0.00001 0.00000 -0.01430 -0.01436 0.46555 D108 2.62338 0.00001 0.00000 -0.01742 -0.01750 2.60588 D109 2.04995 -0.00012 0.00000 -0.03679 -0.03688 2.01307 D110 0.04004 0.00000 0.00000 -0.03073 -0.03077 0.00927 D111 -2.18422 -0.00010 0.00000 -0.03534 -0.03536 -2.21958 D112 -1.93878 0.00010 0.00000 -0.07122 -0.07110 -2.00988 D113 0.20468 0.00009 0.00000 -0.07434 -0.07423 0.13045 D114 -0.36875 -0.00004 0.00000 -0.09372 -0.09362 -0.46236 D115 -2.37866 0.00009 0.00000 -0.08766 -0.08750 -2.46616 D116 1.68027 -0.00002 0.00000 -0.09227 -0.09210 1.58817 D117 -0.01586 0.00006 0.00000 0.01265 0.01263 -0.00323 D118 2.87885 0.00004 0.00000 0.00970 0.00967 2.88851 D119 -2.90359 0.00002 0.00000 0.00984 0.00983 -2.89376 D120 -0.00888 0.00000 0.00000 0.00690 0.00687 -0.00201 D121 -0.81926 0.00003 0.00000 0.01143 0.01148 -0.80779 D122 2.07544 0.00001 0.00000 0.00849 0.00852 2.08396 D123 2.54866 0.00000 0.00000 -0.00346 -0.00344 2.54522 D124 -1.40540 -0.00005 0.00000 -0.00098 -0.00095 -1.40635 D125 2.17033 0.00001 0.00000 -0.01859 -0.01855 2.15178 D126 0.27799 0.00002 0.00000 -0.02048 -0.02044 0.25755 D127 -1.77893 -0.00007 0.00000 -0.02439 -0.02445 -1.80338 D128 0.40415 -0.00001 0.00000 -0.00450 -0.00450 0.39964 D129 2.73327 -0.00006 0.00000 -0.00202 -0.00201 2.73126 D130 0.02581 0.00000 0.00000 -0.01963 -0.01961 0.00620 D131 -1.86652 0.00001 0.00000 -0.02153 -0.02150 -1.88802 D132 2.35974 -0.00008 0.00000 -0.02543 -0.02551 2.33423 D133 -0.76560 -0.00010 0.00000 -0.00128 -0.00141 -0.76702 D134 -1.82845 -0.00013 0.00000 -0.00569 -0.00569 -1.83414 D135 -1.79007 0.00004 0.00000 0.00516 0.00523 -1.78485 D136 -2.24079 0.00003 0.00000 0.00530 0.00573 -2.23506 D137 -2.21025 -0.00004 0.00000 -0.00766 -0.00760 -2.21785 D138 0.09178 -0.00005 0.00000 -0.00379 -0.00382 0.08796 D139 2.85084 -0.00002 0.00000 -0.00386 -0.00389 2.84695 D140 2.36316 -0.00004 0.00000 0.00083 0.00066 2.36381 D141 1.30031 -0.00006 0.00000 -0.00358 -0.00362 1.29669 D142 1.33869 0.00010 0.00000 0.00727 0.00729 1.34598 D143 0.88797 0.00010 0.00000 0.00741 0.00780 0.89576 D144 0.91851 0.00002 0.00000 -0.00555 -0.00553 0.91297 D145 -3.06265 0.00001 0.00000 -0.00168 -0.00175 -3.06440 D146 -0.30359 0.00004 0.00000 -0.00175 -0.00182 -0.30540 D147 -0.14665 0.00004 0.00000 0.00047 0.00054 -0.14611 D148 3.00638 -0.00001 0.00000 -0.00141 -0.00131 3.00506 D149 0.91728 -0.00002 0.00000 0.01331 0.01321 0.93049 D150 0.50115 -0.00007 0.00000 0.02921 0.02923 0.53038 D151 2.26160 0.00000 0.00000 0.01210 0.01213 2.27373 D152 -1.29609 0.00002 0.00000 0.01210 0.01212 -1.28397 D153 1.27728 0.00004 0.00000 0.02004 0.01982 1.29710 D154 0.86116 -0.00001 0.00000 0.03594 0.03583 0.89699 D155 2.62160 0.00005 0.00000 0.01882 0.01874 2.64034 D156 -0.93609 0.00007 0.00000 0.01882 0.01873 -0.91736 D157 0.35873 0.00001 0.00000 0.02709 0.02702 0.38574 D158 -0.05740 -0.00004 0.00000 0.04299 0.04303 -0.01437 D159 1.70304 0.00002 0.00000 0.02588 0.02593 1.72898 D160 -1.85464 0.00004 0.00000 0.02588 0.02592 -1.82872 D161 -1.35066 -0.00004 0.00000 0.00642 0.00627 -1.34439 D162 -1.76679 -0.00009 0.00000 0.02232 0.02228 -1.74451 D163 -0.00635 -0.00002 0.00000 0.00521 0.00519 -0.00116 D164 2.71916 0.00000 0.00000 0.00521 0.00517 2.72433 D165 2.20432 -0.00004 0.00000 0.00721 0.00706 2.21138 D166 1.78820 -0.00009 0.00000 0.02311 0.02307 1.81127 D167 -2.73455 -0.00002 0.00000 0.00600 0.00598 -2.72857 D168 -0.00905 0.00000 0.00000 0.00600 0.00596 -0.00308 D169 1.84304 -0.00001 0.00000 -0.00561 -0.00566 1.83737 D170 -1.28427 -0.00008 0.00000 -0.00913 -0.00920 -1.29347 D171 0.77075 -0.00001 0.00000 -0.00296 -0.00290 0.76785 D172 -2.35656 -0.00008 0.00000 -0.00648 -0.00644 -2.36300 D173 1.42982 -0.00002 0.00000 -0.01075 -0.01072 1.41910 D174 -1.69749 -0.00009 0.00000 -0.01427 -0.01426 -1.71175 D175 2.23027 -0.00001 0.00000 -0.00749 -0.00756 2.22270 D176 -0.89704 -0.00008 0.00000 -0.01101 -0.01110 -0.90814 D177 -0.08111 0.00000 0.00000 -0.00504 -0.00499 -0.08610 D178 3.07476 -0.00007 0.00000 -0.00856 -0.00853 3.06624 D179 -2.84047 0.00002 0.00000 -0.00307 -0.00301 -2.84348 D180 0.31541 -0.00005 0.00000 -0.00659 -0.00655 0.30886 D181 0.14275 0.00000 0.00000 0.00276 0.00270 0.14545 D182 -3.01157 0.00007 0.00000 0.00590 0.00586 -3.00571 Item Value Threshold Converged? Maximum Force 0.001821 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.082590 0.001800 NO RMS Displacement 0.014453 0.001200 NO Predicted change in Energy=-7.110322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781544 -0.269729 -0.388956 2 6 0 -0.346154 0.135484 -0.108327 3 6 0 -1.987143 2.280491 -0.434833 4 6 0 -2.720738 0.960439 -0.584869 5 1 0 -1.771403 -0.850921 -1.305072 6 1 0 -2.152749 -0.922065 0.389965 7 1 0 -3.120625 0.937163 -1.593217 8 1 0 -3.566491 0.914831 0.087911 9 6 0 0.165511 1.283707 -0.655109 10 1 0 1.226945 1.413544 -0.733266 11 6 0 -0.676109 2.385254 -0.820895 12 1 0 -0.251176 3.348734 -1.022629 13 1 0 -2.593103 3.166190 -0.392445 14 1 0 0.326110 -0.649161 0.184797 15 6 0 -0.836471 3.251155 1.888317 16 6 0 -1.643848 2.017132 1.754917 17 6 0 -0.810893 0.941565 1.918135 18 6 0 0.558424 1.450702 2.159985 19 8 0 0.488385 2.835105 2.014204 20 1 0 -2.697187 2.040587 1.911327 21 1 0 -1.085420 -0.039363 2.229560 22 8 0 -1.149783 4.400975 1.888921 23 8 0 1.574461 0.884271 2.418877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517661 0.000000 3 C 2.558905 2.720387 0.000000 4 C 1.560058 2.558572 1.517632 0.000000 5 H 1.084968 2.106307 3.257238 2.168169 0.000000 6 H 1.081690 2.151857 3.311205 2.194706 1.738861 7 H 2.167941 3.247349 2.105033 1.084997 2.258467 8 H 2.194680 3.319105 2.152354 1.081670 2.877607 9 C 2.505000 1.370835 2.382440 2.905145 2.954780 10 H 3.464530 2.120997 3.342308 3.976371 3.800639 11 C 2.908177 2.382874 1.370703 2.503260 3.450641 12 H 3.979554 3.342147 2.121374 3.463282 4.475262 13 H 3.530465 3.783475 1.073987 2.217804 4.200626 14 H 2.217063 1.074024 3.783905 3.530790 2.580693 15 C 4.298345 3.732882 2.768260 3.861928 5.281938 16 C 3.137656 2.948946 2.232088 2.784041 4.195894 17 C 2.780660 2.229865 2.951736 3.148475 3.811123 18 C 3.864252 2.773680 3.728478 4.304356 4.767828 19 O 4.535168 3.534055 3.526133 4.535198 5.450782 20 H 3.386335 3.638100 2.462963 2.719975 4.423021 21 H 2.719244 2.458211 3.646069 3.405125 3.690912 22 O 5.234819 4.777995 3.255374 4.519383 6.178221 23 O 4.525308 3.261319 4.772642 5.241853 5.298443 6 7 8 9 10 6 H 0.000000 7 H 2.885571 0.000000 8 H 2.337539 1.739392 0.000000 9 C 3.366294 3.434942 3.823086 0.000000 10 H 4.258996 4.457333 4.888770 1.072198 0.000000 11 C 3.819032 2.944334 3.367844 1.396143 2.138578 12 H 4.883761 3.791436 4.260105 2.138466 2.452251 13 H 4.185678 2.586251 2.499369 3.350028 4.216716 14 H 2.502262 4.190195 4.196165 2.113577 2.430863 15 C 4.625302 4.763717 4.019064 3.368062 3.808832 16 C 3.280389 3.815390 2.773180 3.101599 3.846664 17 C 2.758442 4.202913 3.308134 2.773448 3.377200 18 C 4.014157 5.280687 4.647104 2.847283 2.969714 19 O 4.871352 5.444320 4.882630 3.104241 3.180392 20 H 3.374650 3.698469 2.312544 3.918482 4.773454 21 H 2.302709 4.439514 3.413629 3.411254 4.029431 22 O 5.620282 5.292211 4.608396 4.233137 4.631355 23 O 4.612096 6.176044 5.644796 3.405008 3.215105 11 12 13 14 15 11 C 0.000000 12 H 1.072175 0.000000 13 H 2.113834 2.432093 0.000000 14 H 3.350154 4.215958 4.838586 0.000000 15 C 2.848743 2.970808 2.880078 4.412034 0.000000 16 C 2.776120 3.380453 2.613921 3.668123 1.480698 17 C 3.099144 3.841333 3.669333 2.612977 2.309924 18 C 3.359034 3.793021 4.403399 2.892190 2.293724 19 O 3.097773 3.167509 3.923919 3.938677 1.394342 20 H 3.415931 4.037612 2.566161 4.399542 2.219970 21 H 3.918109 4.769895 4.407220 2.558384 3.317519 22 O 3.410367 3.223636 2.968585 5.530477 1.191742 23 O 4.220680 4.609825 5.520804 2.983439 3.419975 16 17 18 19 20 16 C 0.000000 17 C 1.370145 0.000000 18 C 2.309746 1.480791 0.000000 19 O 2.298419 2.298444 1.393818 0.000000 20 H 1.065146 2.183116 3.317951 3.284769 0.000000 21 H 2.183185 1.065162 2.219765 3.284175 2.650520 22 O 2.438189 3.476092 3.419877 2.269634 2.822480 23 O 3.475878 2.438019 1.191721 2.269157 4.454396 21 22 23 21 H 0.000000 22 O 4.453849 0.000000 23 O 2.822039 4.479907 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 -2.376801 0.775444 -0.530448 2 6 0 -1.256734 1.361687 0.309233 3 6 0 -1.251289 -1.358664 0.322079 4 6 0 -2.378858 -0.784545 -0.515884 5 1 0 -3.309146 1.130026 -0.103647 6 1 0 -2.333117 1.154689 -1.542534 7 1 0 -3.306542 -1.128193 -0.070321 8 1 0 -2.348629 -1.182700 -1.521154 9 6 0 -0.819952 0.705502 1.430764 10 1 0 -0.278363 1.238685 2.187075 11 6 0 -0.815267 -0.690621 1.436722 12 1 0 -0.268576 -1.213528 2.196496 13 1 0 -1.087356 -2.417505 0.248391 14 1 0 -1.099356 2.421024 0.228213 15 6 0 1.454699 -1.148243 -0.222546 16 6 0 0.344441 -0.684551 -1.085554 17 6 0 0.346434 0.685593 -1.085415 18 6 0 1.457216 1.145479 -0.220887 19 8 0 2.003312 -0.002079 0.351494 20 1 0 -0.061748 -1.324023 -1.834301 21 1 0 -0.055556 1.326489 -1.835232 22 8 0 1.866519 -2.241877 0.011159 23 8 0 1.870799 2.238026 0.014676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366949 0.8949070 0.6724670 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 824.6766568395 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) = -605.610365813 A.U. after 12 cycles Convg = 0.5537D-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 -0.000027373 -0.000022935 0.000047975 2 6 0.000056733 -0.000008661 -0.000008574 3 6 0.000067268 -0.000050559 0.000045763 4 6 -0.000012586 0.000047035 -0.000053961 5 1 0.000010184 0.000023347 -0.000009016 6 1 0.000017309 -0.000048117 -0.000028587 7 1 -0.000091265 -0.000027499 0.000038802 8 1 0.000004689 0.000030660 -0.000019180 9 6 0.000039242 -0.000009066 0.000005544 10 1 -0.000002600 0.000019533 0.000008065 11 6 -0.000040287 0.000045710 0.000008329 12 1 0.000000287 0.000003479 -0.000013048 13 1 -0.000012678 0.000001171 -0.000012560 14 1 0.000013717 -0.000000264 0.000028118 15 6 0.000032846 -0.000009021 0.000007809 16 6 -0.000048272 0.000085116 -0.000011665 17 6 -0.000096052 -0.000110808 0.000003748 18 6 0.000108701 -0.000090464 0.000018552 19 8 -0.000118281 0.000106339 -0.000059797 20 1 0.000048140 0.000005770 -0.000015320 21 1 0.000005283 0.000060934 -0.000016895 22 8 0.000013903 -0.000015667 0.000008108 23 8 0.000031092 -0.000036034 0.000027790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118281 RMS 0.000044506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098008 RMS 0.000013676 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 16 17 18 19 21 22 29 31 35 36 38 47 48 49 56 57 58 59 60 61 63 64 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 --- -0.02985 0.00039 0.00214 0.00493 0.00603 Eigenvalues --- 0.00640 0.00781 0.00815 0.00937 0.01100 Eigenvalues --- 0.01225 0.01354 0.01526 0.01640 0.01839 Eigenvalues --- 0.01975 0.02048 0.02302 0.02388 0.02587 Eigenvalues --- 0.02612 0.02818 0.03182 0.03239 0.03528 Eigenvalues --- 0.03612 0.03844 0.03919 0.05167 0.06257 Eigenvalues --- 0.06431 0.06820 0.06913 0.08686 0.09922 Eigenvalues --- 0.11866 0.12829 0.14005 0.14526 0.16840 Eigenvalues --- 0.19141 0.20650 0.21913 0.23034 0.25513 Eigenvalues --- 0.26419 0.26678 0.27843 0.28496 0.28842 Eigenvalues --- 0.29908 0.30091 0.31892 0.34328 0.37607 Eigenvalues --- 0.39888 0.40219 0.40496 0.40595 0.40673 Eigenvalues --- 0.42625 0.84353 0.94360 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.31786 -0.31490 -0.23688 -0.22921 -0.20763 R7 R9 R15 R18 R22 1 -0.20514 -0.16051 -0.15875 -0.14111 -0.12814 RFO step: Lambda0=4.579737412D-09 Lambda=-6.14057226D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00481114 RMS(Int)= 0.00002455 Iteration 2 RMS(Cart)= 0.00002184 RMS(Int)= 0.00001136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86796 0.00004 0.00000 0.00039 0.00041 2.86837 R2 2.94808 0.00005 0.00000 0.00059 0.00062 2.94870 R3 2.05029 0.00000 0.00000 0.00002 0.00002 2.05031 R4 2.04410 0.00000 0.00000 -0.00003 -0.00003 2.04407 R5 2.59050 0.00001 0.00000 -0.00026 -0.00025 2.59025 R6 2.02961 0.00002 0.00000 0.00001 0.00001 2.02963 R7 5.57270 0.00002 0.00000 0.00352 0.00349 5.57619 R8 4.21383 -0.00001 0.00000 0.00279 0.00279 4.21663 R9 4.64535 -0.00001 0.00000 0.00577 0.00578 4.65112 R10 2.86791 0.00002 0.00000 0.00002 0.00002 2.86793 R11 2.59025 -0.00001 0.00000 -0.00002 -0.00001 2.59024 R12 2.02954 0.00001 0.00000 0.00020 0.00020 2.02974 R13 4.21803 -0.00001 0.00000 -0.00243 -0.00243 4.21561 R14 5.57797 0.00001 0.00000 -0.00301 -0.00303 5.57494 R15 4.65432 -0.00002 0.00000 -0.00560 -0.00559 4.64873 R16 2.05035 0.00000 0.00000 -0.00004 -0.00004 2.05031 R17 2.04406 -0.00002 0.00000 -0.00008 -0.00004 2.04402 R18 5.26108 0.00001 0.00000 -0.00409 -0.00412 5.25696 R19 5.24055 0.00001 0.00000 -0.01712 -0.01713 5.22342 R20 2.02616 0.00000 0.00000 -0.00002 -0.00002 2.02614 R21 2.63833 0.00003 0.00000 0.00021 0.00022 2.63855 R22 5.24106 0.00000 0.00000 0.00308 0.00309 5.24415 R23 2.02612 0.00001 0.00000 0.00004 0.00004 2.02616 R24 4.93959 0.00000 0.00000 -0.00121 -0.00120 4.93839 R25 4.93781 -0.00001 0.00000 0.00157 0.00157 4.93939 R26 2.79811 -0.00001 0.00000 -0.00006 -0.00006 2.79805 R27 2.63492 -0.00006 0.00000 -0.00103 -0.00102 2.63391 R28 2.25207 -0.00002 0.00000 0.00006 0.00006 2.25213 R29 2.58920 0.00004 0.00000 0.00013 0.00013 2.58933 R30 2.01283 -0.00003 0.00000 -0.00038 -0.00038 2.01246 R31 2.79829 0.00006 0.00000 0.00023 0.00023 2.79852 R32 2.01286 -0.00005 0.00000 -0.00030 -0.00030 2.01257 R33 2.63394 0.00010 0.00000 0.00120 0.00121 2.63515 R34 2.25203 0.00005 0.00000 0.00007 0.00007 2.25209 A1 1.96283 0.00000 0.00000 0.00035 0.00032 1.96316 A2 1.86535 0.00000 0.00000 -0.00103 -0.00101 1.86434 A3 1.93097 -0.00001 0.00000 0.00031 0.00031 1.93128 A4 1.89863 0.00000 0.00000 -0.00043 -0.00042 1.89821 A5 1.93840 0.00002 0.00000 0.00064 0.00065 1.93905 A6 1.86313 0.00000 0.00000 0.00005 0.00005 1.86317 A7 2.09775 0.00000 0.00000 -0.00119 -0.00120 2.09655 A8 2.03466 0.00000 0.00000 0.00047 0.00048 2.03514 A9 1.44143 0.00000 0.00000 0.00331 0.00329 1.44473 A10 1.63829 0.00000 0.00000 0.00053 0.00052 1.63881 A11 1.44288 0.00000 0.00000 -0.00145 -0.00146 1.44143 A12 2.07963 0.00000 0.00000 0.00057 0.00057 2.08019 A13 1.45233 0.00000 0.00000 -0.00227 -0.00226 1.45007 A14 2.15456 -0.00001 0.00000 0.00006 0.00005 2.15461 A15 2.17628 0.00000 0.00000 -0.00109 -0.00109 2.17518 A16 1.44720 0.00000 0.00000 0.00199 0.00199 1.44919 A17 0.81226 0.00000 0.00000 -0.00070 -0.00069 0.81157 A18 2.09552 0.00002 0.00000 0.00178 0.00178 2.09730 A19 2.03587 -0.00002 0.00000 -0.00093 -0.00092 2.03495 A20 1.44736 0.00001 0.00000 -0.00346 -0.00347 1.44389 A21 1.44052 0.00000 0.00000 0.00097 0.00096 1.44149 A22 2.08029 -0.00001 0.00000 -0.00055 -0.00055 2.07974 A23 1.70946 0.00000 0.00000 -0.00036 -0.00036 1.70910 A24 1.44853 0.00000 0.00000 0.00228 0.00228 1.45082 A25 2.15493 0.00000 0.00000 -0.00017 -0.00018 2.15475 A26 2.17421 0.00001 0.00000 0.00109 0.00108 2.17529 A27 1.45058 0.00000 0.00000 -0.00196 -0.00195 1.44863 A28 0.81118 0.00000 0.00000 0.00054 0.00055 0.81172 A29 1.96325 -0.00002 0.00000 -0.00054 -0.00057 1.96268 A30 1.89829 0.00000 0.00000 0.00007 0.00008 1.89837 A31 1.93838 0.00002 0.00000 0.00076 0.00077 1.93916 A32 1.53167 -0.00001 0.00000 0.00588 0.00586 1.53753 A33 1.86366 0.00003 0.00000 0.00150 0.00154 1.86519 A34 1.93172 0.00000 0.00000 -0.00072 -0.00072 1.93100 A35 1.86394 -0.00001 0.00000 -0.00105 -0.00108 1.86286 A36 2.77003 0.00002 0.00000 -0.00117 -0.00123 2.76880 A37 2.09441 0.00000 0.00000 0.00071 0.00071 2.09512 A38 2.07514 0.00000 0.00000 -0.00031 -0.00032 2.07482 A39 2.08583 0.00000 0.00000 -0.00032 -0.00032 2.08551 A40 2.01650 0.00000 0.00000 0.00028 0.00028 2.01678 A41 1.56608 0.00000 0.00000 0.00001 0.00000 1.56608 A42 2.07468 0.00000 0.00000 0.00030 0.00030 2.07497 A43 2.09526 0.00000 0.00000 -0.00042 -0.00042 2.09484 A44 2.08568 0.00000 0.00000 -0.00006 -0.00005 2.08563 A45 1.85204 0.00001 0.00000 0.00017 0.00016 1.85220 A46 2.29266 0.00001 0.00000 -0.00022 -0.00021 2.29245 A47 2.13844 -0.00002 0.00000 0.00005 0.00005 2.13849 A48 1.07369 0.00000 0.00000 -0.00041 -0.00041 1.07328 A49 0.92357 0.00001 0.00000 0.00026 0.00026 0.92383 A50 1.23625 0.00001 0.00000 -0.00002 -0.00002 1.23623 A51 1.49196 0.00001 0.00000 -0.00030 -0.00029 1.49166 A52 1.92704 0.00000 0.00000 -0.00393 -0.00392 1.92312 A53 2.14362 0.00000 0.00000 0.00398 0.00397 2.14759 A54 0.86394 0.00000 0.00000 0.00242 0.00243 0.86637 A55 1.64478 0.00000 0.00000 0.00324 0.00325 1.64803 A56 0.84458 0.00000 0.00000 0.00030 0.00030 0.84489 A57 2.21799 0.00000 0.00000 0.00353 0.00354 2.22153 A58 1.60812 0.00000 0.00000 -0.00360 -0.00361 1.60451 A59 1.31734 -0.00001 0.00000 0.00085 0.00085 1.31819 A60 0.96324 0.00000 0.00000 0.00254 0.00255 0.96578 A61 2.43945 -0.00001 0.00000 0.00786 0.00786 2.44731 A62 1.75286 0.00001 0.00000 -0.00697 -0.00699 1.74586 A63 0.94148 0.00000 0.00000 0.00150 0.00153 0.94302 A64 1.47633 0.00000 0.00000 0.00525 0.00526 1.48158 A65 2.29657 0.00000 0.00000 -0.00018 -0.00021 2.29636 A66 1.32000 0.00000 0.00000 -0.00385 -0.00384 1.31616 A67 1.88810 0.00000 0.00000 -0.00005 -0.00004 1.88807 A68 2.10324 0.00000 0.00000 -0.00001 -0.00002 2.10322 A69 2.21553 0.00000 0.00000 -0.00015 -0.00015 2.21538 A70 1.07310 0.00000 0.00000 0.00032 0.00032 1.07342 A71 1.65087 -0.00001 0.00000 -0.00395 -0.00393 1.64694 A72 0.85625 0.00000 0.00000 0.00019 0.00019 0.85644 A73 1.49146 0.00001 0.00000 0.00022 0.00022 1.49169 A74 1.92061 0.00001 0.00000 0.00347 0.00347 1.92409 A75 2.15088 0.00000 0.00000 -0.00394 -0.00394 2.14694 A76 0.80437 0.00001 0.00000 -0.00032 -0.00032 0.80405 A77 1.57746 0.00000 0.00000 -0.00229 -0.00230 1.57516 A78 1.35264 0.00000 0.00000 -0.00074 -0.00072 1.35192 A79 2.06646 0.00001 0.00000 0.00178 0.00178 2.06823 A80 2.29616 0.00000 0.00000 0.00025 0.00022 2.29638 A81 1.48597 -0.00001 0.00000 -0.00585 -0.00584 1.48014 A82 1.31343 0.00000 0.00000 0.00387 0.00388 1.31731 A83 1.88780 0.00001 0.00000 0.00016 0.00015 1.88795 A84 2.21563 0.00000 0.00000 0.00013 0.00013 2.21576 A85 2.10275 -0.00001 0.00000 0.00017 0.00017 2.10291 A86 1.85246 -0.00007 0.00000 -0.00072 -0.00072 1.85174 A87 2.29222 0.00001 0.00000 0.00053 0.00053 2.29276 A88 2.13845 0.00005 0.00000 0.00018 0.00019 2.13864 A89 1.93217 0.00004 0.00000 0.00022 0.00023 1.93240 D1 -0.55703 0.00000 0.00000 -0.00954 -0.00953 -0.56656 D2 2.98399 -0.00001 0.00000 -0.00927 -0.00928 2.97472 D3 0.79853 0.00000 0.00000 -0.00985 -0.00985 0.78868 D4 1.21385 0.00000 0.00000 -0.00898 -0.00898 1.20488 D5 1.61796 -0.00001 0.00000 -0.01065 -0.01066 1.60730 D6 1.52533 0.00000 0.00000 -0.01052 -0.01051 1.51482 D7 -1.21683 -0.00001 0.00000 -0.01026 -0.01026 -1.22709 D8 2.88089 -0.00001 0.00000 -0.01083 -0.01083 2.87005 D9 -2.98697 0.00000 0.00000 -0.00996 -0.00996 -2.99693 D10 -2.58287 -0.00001 0.00000 -0.01163 -0.01164 -2.59451 D11 -2.73585 -0.00001 0.00000 -0.01088 -0.01087 -2.74672 D12 0.80518 -0.00002 0.00000 -0.01062 -0.01062 0.79456 D13 -1.38029 -0.00002 0.00000 -0.01119 -0.01119 -1.39148 D14 -0.96496 -0.00001 0.00000 -0.01032 -0.01032 -0.97528 D15 -0.56086 -0.00002 0.00000 -0.01200 -0.01200 -0.57286 D16 -0.01103 0.00000 0.00000 0.01324 0.01324 0.00221 D17 2.04975 0.00002 0.00000 0.01482 0.01485 2.06460 D18 -2.18706 0.00001 0.00000 0.01401 0.01403 -2.17303 D19 -0.85260 0.00000 0.00000 0.00914 0.00915 -0.84345 D20 -2.07387 0.00000 0.00000 0.01458 0.01457 -2.05930 D21 -0.01310 0.00002 0.00000 0.01616 0.01618 0.00309 D22 2.03328 0.00001 0.00000 0.01536 0.01536 2.04864 D23 -2.91545 0.00001 0.00000 0.01048 0.01048 -2.90497 D24 2.16371 0.00000 0.00000 0.01441 0.01439 2.17810 D25 -2.05870 0.00002 0.00000 0.01598 0.01600 -2.04270 D26 -0.01232 0.00001 0.00000 0.01518 0.01518 0.00286 D27 1.32213 0.00000 0.00000 0.01030 0.01030 1.33244 D28 -2.79369 -0.00001 0.00000 0.00050 0.00048 -2.79321 D29 0.60023 0.00000 0.00000 0.00021 0.00020 0.60043 D30 -0.06171 0.00000 0.00000 0.00019 0.00019 -0.06152 D31 -2.95097 0.00000 0.00000 -0.00010 -0.00009 -2.95107 D32 2.14006 0.00000 0.00000 -0.00231 -0.00231 2.13774 D33 -0.74921 0.00000 0.00000 -0.00260 -0.00260 -0.75180 D34 1.70972 0.00000 0.00000 0.00344 0.00344 1.71316 D35 -1.17954 0.00000 0.00000 0.00316 0.00316 -1.17639 D36 -1.14895 0.00000 0.00000 0.00377 0.00378 -1.14517 D37 -0.48362 0.00000 0.00000 0.00470 0.00471 -0.47891 D38 -0.21373 -0.00001 0.00000 0.00655 0.00656 -0.20717 D39 -1.16728 0.00000 0.00000 0.00373 0.00374 -1.16355 D40 -2.60734 0.00000 0.00000 -0.00231 -0.00230 -2.60964 D41 0.04894 0.00000 0.00000 -0.00251 -0.00252 0.04643 D42 0.97597 0.00000 0.00000 0.00233 0.00233 0.97830 D43 1.64131 0.00000 0.00000 0.00326 0.00326 1.64457 D44 1.91119 -0.00001 0.00000 0.00510 0.00511 1.91630 D45 0.95764 0.00000 0.00000 0.00229 0.00228 0.95993 D46 -0.48242 0.00000 0.00000 -0.00375 -0.00375 -0.48617 D47 2.17387 0.00001 0.00000 -0.00396 -0.00397 2.16990 D48 3.08694 0.00000 0.00000 0.00107 0.00107 3.08801 D49 -2.53092 0.00000 0.00000 0.00200 0.00201 -2.52891 D50 -2.26103 0.00000 0.00000 0.00385 0.00386 -2.25718 D51 3.06860 0.00000 0.00000 0.00103 0.00103 3.06963 D52 1.62854 0.00000 0.00000 -0.00501 -0.00500 1.62354 D53 -1.99836 0.00001 0.00000 -0.00521 -0.00522 -2.00358 D54 -2.66578 0.00000 0.00000 0.00884 0.00884 -2.65694 D55 -2.00045 0.00000 0.00000 0.00977 0.00977 -1.99067 D56 -1.73056 -0.00001 0.00000 0.01162 0.01162 -1.71894 D57 -2.68411 0.00000 0.00000 0.00880 0.00880 -2.67531 D58 2.15901 0.00000 0.00000 0.00276 0.00276 2.16178 D59 -1.46788 0.00000 0.00000 0.00256 0.00254 -1.46534 D60 -1.13386 0.00000 0.00000 0.00064 0.00065 -1.13321 D61 -3.05977 -0.00001 0.00000 -0.00545 -0.00545 -3.06522 D62 0.57337 0.00000 0.00000 -0.00995 -0.00995 0.56342 D63 -1.50773 0.00000 0.00000 -0.01068 -0.01070 -1.51843 D64 2.75305 0.00001 0.00000 -0.00991 -0.00991 2.74314 D65 -2.96841 0.00000 0.00000 -0.00927 -0.00926 -2.97768 D66 1.23368 0.00000 0.00000 -0.01001 -0.01002 1.22366 D67 -0.78873 0.00000 0.00000 -0.00923 -0.00922 -0.79795 D68 -0.78195 0.00000 0.00000 -0.01005 -0.01004 -0.79199 D69 -2.86305 0.00000 0.00000 -0.01078 -0.01079 -2.87384 D70 1.39773 0.00000 0.00000 -0.01001 -0.01000 1.38773 D71 -1.60006 0.00000 0.00000 -0.01077 -0.01075 -1.61081 D72 2.60203 0.00000 0.00000 -0.01150 -0.01151 2.59052 D73 0.57962 0.00001 0.00000 -0.01073 -0.01072 0.56891 D74 -0.60115 -0.00001 0.00000 0.00057 0.00058 -0.60058 D75 2.79169 -0.00001 0.00000 0.00136 0.00137 2.79306 D76 2.95073 0.00000 0.00000 -0.00006 -0.00006 2.95067 D77 0.06039 0.00000 0.00000 0.00073 0.00073 0.06112 D78 1.13129 0.00000 0.00000 -0.00030 -0.00031 1.13098 D79 -1.75906 0.00000 0.00000 0.00049 0.00049 -1.75857 D80 0.75351 0.00000 0.00000 -0.00256 -0.00256 0.75095 D81 -2.13683 -0.00001 0.00000 -0.00177 -0.00177 -2.13860 D82 1.17380 0.00000 0.00000 0.00322 0.00321 1.17702 D83 -1.71654 0.00000 0.00000 0.00401 0.00401 -1.71253 D84 -0.98102 0.00000 0.00000 -0.00044 -0.00044 -0.98146 D85 -2.52393 -0.00002 0.00000 0.00050 0.00051 -2.52342 D86 0.95553 -0.00001 0.00000 -0.00668 -0.00667 0.94886 D87 1.14231 0.00002 0.00000 0.00440 0.00440 1.14671 D88 1.71143 0.00002 0.00000 0.00365 0.00365 1.71508 D89 1.16059 0.00002 0.00000 0.00433 0.00434 1.16492 D90 2.61163 0.00001 0.00000 -0.00228 -0.00227 2.60935 D91 -0.04475 0.00001 0.00000 -0.00196 -0.00195 -0.04670 D92 -0.97985 0.00000 0.00000 0.00230 0.00230 -0.97755 D93 -0.41074 0.00000 0.00000 0.00155 0.00155 -0.40919 D94 -0.96158 0.00000 0.00000 0.00224 0.00224 -0.95934 D95 0.48946 -0.00001 0.00000 -0.00437 -0.00437 0.48509 D96 -2.16692 -0.00001 0.00000 -0.00406 -0.00405 -2.17097 D97 -3.08830 0.00000 0.00000 0.00103 0.00103 -3.08727 D98 -2.51919 0.00000 0.00000 0.00028 0.00028 -2.51891 D99 -3.07003 0.00000 0.00000 0.00097 0.00096 -3.06906 D100 -1.61899 -0.00001 0.00000 -0.00564 -0.00564 -1.62463 D101 2.00782 -0.00001 0.00000 -0.00533 -0.00532 2.00250 D102 2.65037 0.00001 0.00000 0.00897 0.00897 2.65933 D103 -3.06370 0.00001 0.00000 0.00822 0.00822 -3.05549 D104 2.66864 0.00001 0.00000 0.00890 0.00890 2.67754 D105 -2.16351 0.00000 0.00000 0.00229 0.00230 -2.16121 D106 1.46330 0.00000 0.00000 0.00261 0.00262 1.46592 D107 0.46555 0.00000 0.00000 -0.00443 -0.00444 0.46111 D108 2.60588 -0.00001 0.00000 -0.00585 -0.00586 2.60002 D109 2.01307 0.00000 0.00000 -0.01276 -0.01277 2.00030 D110 0.00927 -0.00001 0.00000 -0.01102 -0.01102 -0.00175 D111 -2.21958 0.00000 0.00000 -0.01181 -0.01181 -2.23139 D112 -2.00988 -0.00001 0.00000 -0.02510 -0.02509 -2.03497 D113 0.13045 -0.00002 0.00000 -0.02652 -0.02651 0.10394 D114 -0.46236 0.00000 0.00000 -0.03343 -0.03342 -0.49578 D115 -2.46616 -0.00001 0.00000 -0.03169 -0.03167 -2.49783 D116 1.58817 -0.00001 0.00000 -0.03248 -0.03246 1.55571 D117 -0.00323 0.00000 0.00000 0.00395 0.00395 0.00071 D118 2.88851 0.00000 0.00000 0.00311 0.00310 2.89161 D119 -2.89376 0.00000 0.00000 0.00351 0.00351 -2.89024 D120 -0.00201 0.00000 0.00000 0.00267 0.00267 0.00066 D121 -0.80779 0.00000 0.00000 0.00374 0.00375 -0.80404 D122 2.08396 0.00000 0.00000 0.00290 0.00290 2.08686 D123 2.54522 0.00000 0.00000 -0.00171 -0.00171 2.54351 D124 -1.40635 0.00000 0.00000 -0.00088 -0.00087 -1.40722 D125 2.15178 -0.00001 0.00000 -0.00762 -0.00762 2.14416 D126 0.25755 -0.00002 0.00000 -0.00836 -0.00836 0.24919 D127 -1.80338 -0.00001 0.00000 -0.00825 -0.00826 -1.81164 D128 0.39964 0.00000 0.00000 -0.00143 -0.00143 0.39822 D129 2.73126 0.00000 0.00000 -0.00059 -0.00059 2.73067 D130 0.00620 -0.00001 0.00000 -0.00734 -0.00734 -0.00114 D131 -1.88802 -0.00002 0.00000 -0.00808 -0.00808 -1.89610 D132 2.33423 -0.00001 0.00000 -0.00797 -0.00798 2.32626 D133 -0.76702 0.00001 0.00000 0.00033 0.00032 -0.76670 D134 -1.83414 0.00001 0.00000 -0.00094 -0.00094 -1.83508 D135 -1.78485 0.00000 0.00000 0.00270 0.00271 -1.78213 D136 -2.23506 0.00000 0.00000 0.00290 0.00295 -2.23211 D137 -2.21785 0.00000 0.00000 -0.00193 -0.00192 -2.21978 D138 0.08796 0.00001 0.00000 -0.00026 -0.00026 0.08770 D139 2.84695 0.00001 0.00000 -0.00079 -0.00079 2.84616 D140 2.36381 0.00001 0.00000 0.00026 0.00024 2.36405 D141 1.29669 0.00000 0.00000 -0.00102 -0.00102 1.29567 D142 1.34598 -0.00001 0.00000 0.00263 0.00263 1.34861 D143 0.89576 -0.00001 0.00000 0.00283 0.00287 0.89863 D144 0.91297 0.00000 0.00000 -0.00201 -0.00200 0.91097 D145 -3.06440 0.00000 0.00000 -0.00034 -0.00034 -3.06474 D146 -0.30540 0.00000 0.00000 -0.00086 -0.00087 -0.30627 D147 -0.14611 -0.00001 0.00000 -0.00093 -0.00093 -0.14704 D148 3.00506 -0.00001 0.00000 -0.00087 -0.00085 3.00421 D149 0.93049 0.00001 0.00000 0.00507 0.00506 0.93555 D150 0.53038 0.00001 0.00000 0.01155 0.01155 0.54193 D151 2.27373 0.00001 0.00000 0.00351 0.00351 2.27724 D152 -1.28397 0.00000 0.00000 0.00471 0.00471 -1.27926 D153 1.29710 0.00000 0.00000 0.00701 0.00699 1.30409 D154 0.89699 0.00001 0.00000 0.01350 0.01348 0.91047 D155 2.64034 0.00000 0.00000 0.00545 0.00544 2.64578 D156 -0.91736 0.00000 0.00000 0.00665 0.00664 -0.91072 D157 0.38574 0.00001 0.00000 0.01017 0.01017 0.39591 D158 -0.01437 0.00001 0.00000 0.01666 0.01666 0.00229 D159 1.72898 0.00000 0.00000 0.00862 0.00862 1.73760 D160 -1.82872 0.00000 0.00000 0.00981 0.00982 -1.81890 D161 -1.34439 0.00001 0.00000 0.00285 0.00284 -1.34156 D162 -1.74451 0.00001 0.00000 0.00934 0.00933 -1.73517 D163 -0.00116 0.00000 0.00000 0.00130 0.00129 0.00014 D164 2.72433 0.00000 0.00000 0.00249 0.00249 2.72682 D165 2.21138 0.00001 0.00000 0.00338 0.00337 2.21474 D166 1.81127 0.00001 0.00000 0.00987 0.00986 1.82113 D167 -2.72857 0.00000 0.00000 0.00182 0.00182 -2.72675 D168 -0.00308 0.00000 0.00000 0.00302 0.00302 -0.00007 D169 1.83737 0.00000 0.00000 -0.00270 -0.00271 1.83467 D170 -1.29347 0.00000 0.00000 -0.00253 -0.00254 -1.29601 D171 0.76785 0.00000 0.00000 -0.00120 -0.00119 0.76666 D172 -2.36300 0.00000 0.00000 -0.00103 -0.00102 -2.36402 D173 1.41910 -0.00001 0.00000 -0.00453 -0.00453 1.41457 D174 -1.71175 -0.00001 0.00000 -0.00436 -0.00436 -1.71611 D175 2.22270 0.00000 0.00000 -0.00361 -0.00362 2.21908 D176 -0.90814 0.00000 0.00000 -0.00344 -0.00345 -0.91159 D177 -0.08610 0.00000 0.00000 -0.00177 -0.00177 -0.08787 D178 3.06624 0.00000 0.00000 -0.00160 -0.00160 3.06464 D179 -2.84348 0.00000 0.00000 -0.00287 -0.00286 -2.84634 D180 0.30886 0.00000 0.00000 -0.00269 -0.00269 0.30617 D181 0.14545 0.00001 0.00000 0.00165 0.00164 0.14709 D182 -3.00571 0.00001 0.00000 0.00150 0.00150 -3.00422 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.025243 0.001800 NO RMS Displacement 0.004810 0.001200 NO Predicted change in Energy=-3.106147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777475 -0.270931 -0.393280 2 6 0 -0.343693 0.137275 -0.107651 3 6 0 -1.989178 2.278644 -0.435588 4 6 0 -2.721674 0.957303 -0.579640 5 1 0 -1.763292 -0.843158 -1.314980 6 1 0 -2.146844 -0.932438 0.378726 7 1 0 -3.132299 0.932799 -1.583611 8 1 0 -3.560791 0.910364 0.101269 9 6 0 0.166165 1.286484 -0.653717 10 1 0 1.227315 1.419867 -0.729570 11 6 0 -0.678536 2.385378 -0.822412 12 1 0 -0.256164 3.349533 -1.026415 13 1 0 -2.596831 3.163433 -0.395800 14 1 0 0.329517 -0.645634 0.187964 15 6 0 -0.830627 3.252531 1.885586 16 6 0 -1.643887 2.022287 1.753371 17 6 0 -0.816228 0.942891 1.918820 18 6 0 0.555213 1.445605 2.162805 19 8 0 0.491606 2.830579 2.013419 20 1 0 -2.696953 2.051022 1.909376 21 1 0 -1.095879 -0.036686 2.229396 22 8 0 -1.138548 4.403840 1.883930 23 8 0 1.568083 0.875101 2.425301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517876 0.000000 3 C 2.558699 2.720409 0.000000 4 C 1.560385 2.559300 1.517644 0.000000 5 H 1.084977 2.105743 3.251155 2.168152 0.000000 6 H 1.081674 2.152255 3.316476 2.195453 1.738885 7 H 2.168272 3.253866 2.106177 1.084975 2.258400 8 H 2.195508 3.315274 2.151831 1.081646 2.882986 9 C 2.504217 1.370702 2.382743 2.907483 2.948804 10 H 3.464196 2.121295 3.342117 3.978814 3.795750 11 C 2.906510 2.382640 1.370696 2.504545 3.441332 12 H 3.977814 3.342213 2.121135 3.464262 4.464679 13 H 3.530752 3.783820 1.074093 2.217294 4.194336 14 H 2.217580 1.074032 3.783723 3.531060 2.584125 15 C 4.301689 3.730271 2.771018 3.862831 5.280923 16 C 3.144010 2.950793 2.230804 2.781862 4.199977 17 C 2.782654 2.231343 2.950133 3.142170 3.813707 18 C 3.862835 2.770330 3.730888 4.300864 4.765384 19 O 4.534345 3.528533 3.529384 4.534124 5.446021 20 H 3.396929 3.642617 2.460003 2.718829 4.432208 21 H 2.719903 2.461267 3.641549 3.394393 3.695732 22 O 5.239026 4.775120 3.258864 4.522619 6.176919 23 O 4.522228 3.258085 4.775848 5.238172 5.295297 6 7 8 9 10 6 H 0.000000 7 H 2.881145 0.000000 8 H 2.339262 1.738657 0.000000 9 C 3.367427 3.445237 3.821214 0.000000 10 H 4.259884 4.469101 4.886292 1.072187 0.000000 11 C 3.821854 2.951333 3.366935 1.396261 2.138480 12 H 4.887163 3.797792 4.259317 2.138559 2.452026 13 H 4.192677 2.583283 2.500523 3.350165 4.216102 14 H 2.500202 4.196915 4.190840 2.113809 2.431914 15 C 4.638644 4.765939 4.015386 3.362588 3.799055 16 C 3.297425 3.812847 2.764116 3.100285 3.843398 17 C 2.767542 4.198965 3.291987 2.775085 3.378985 18 C 4.017355 5.281699 4.634426 2.847714 2.969548 19 O 4.877903 5.447282 4.874984 3.098993 3.171019 20 H 3.398020 3.693359 2.305768 3.918087 4.770982 21 H 2.309087 4.430116 3.391404 3.414070 4.034136 22 O 5.635439 5.295943 4.609720 4.226091 4.618634 23 O 4.610462 6.178050 5.630961 3.408073 3.219643 11 12 13 14 15 11 C 0.000000 12 H 1.072199 0.000000 13 H 2.113581 2.431261 0.000000 14 H 3.350233 4.216526 4.838727 0.000000 15 C 2.847514 2.969708 2.886543 4.407214 0.000000 16 C 2.774598 3.378545 2.613284 3.669144 1.480666 17 C 3.100658 3.844477 3.668626 2.613810 2.309924 18 C 3.364049 3.801894 4.408262 2.885171 2.293989 19 O 3.099898 3.173178 3.931103 3.929709 1.393803 20 H 3.412985 4.032673 2.561507 4.403945 2.219766 21 H 3.918431 4.771991 4.402871 2.563204 3.317757 22 O 3.407358 3.218738 2.976972 5.525278 1.191777 23 O 4.227987 4.622232 5.526444 2.975291 3.420128 16 17 18 19 20 16 C 0.000000 17 C 1.370214 0.000000 18 C 2.310030 1.480912 0.000000 19 O 2.298106 2.298422 1.394459 0.000000 20 H 1.064947 2.182927 3.317732 3.284120 0.000000 21 H 2.183181 1.065004 2.219848 3.284503 2.650354 22 O 2.438075 3.476101 3.420198 2.269212 2.822238 23 O 3.476245 2.438454 1.191757 2.269877 4.454156 21 22 23 21 H 0.000000 22 O 4.454148 0.000000 23 O 2.822486 4.480060 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 -2.378051 0.780749 -0.521890 2 6 0 -1.253411 1.360191 0.316787 3 6 0 -1.254304 -1.360218 0.315007 4 6 0 -2.377528 -0.779634 -0.524358 5 1 0 -3.307689 1.128668 -0.083824 6 1 0 -2.342807 1.171746 -1.529807 7 1 0 -3.308224 -1.129723 -0.090291 8 1 0 -2.339140 -1.167511 -1.533336 9 6 0 -0.816737 0.697286 1.434238 10 1 0 -0.271580 1.224329 2.192271 11 6 0 -0.817624 -0.698975 1.433432 12 1 0 -0.273666 -1.227696 2.191174 13 1 0 -1.094017 -2.419434 0.237250 14 1 0 -1.092445 2.419292 0.239722 15 6 0 1.455876 -1.146772 -0.221563 16 6 0 0.345504 -0.685307 -1.085564 17 6 0 0.345166 0.684907 -1.085867 18 6 0 1.455654 1.147217 -0.222047 19 8 0 2.002227 -0.000002 0.352115 20 1 0 -0.058598 -1.325463 -1.834573 21 1 0 -0.059108 1.324891 -1.835011 22 8 0 1.869050 -2.239765 0.012927 23 8 0 1.868724 2.240295 0.012130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365243 0.8950095 0.6725156 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 824.6742925184 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) = -605.610367757 A.U. after 11 cycles Convg = 0.6682D-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 0.000026251 0.000037028 -0.000045661 2 6 -0.000115402 -0.000012273 -0.000025481 3 6 -0.000102994 0.000113856 -0.000057201 4 6 0.000092306 -0.000088442 0.000025342 5 1 -0.000006070 -0.000014790 -0.000000282 6 1 -0.000020658 0.000042979 0.000020968 7 1 0.000043246 0.000028259 -0.000018426 8 1 0.000008134 -0.000056377 0.000046662 9 6 -0.000022553 0.000035611 0.000013159 10 1 0.000001967 -0.000026992 -0.000018351 11 6 0.000063639 -0.000039229 0.000001440 12 1 -0.000006244 -0.000005197 0.000008366 13 1 0.000026364 -0.000031841 0.000005008 14 1 0.000001591 0.000019087 0.000005658 15 6 -0.000070664 0.000101780 -0.000031047 16 6 0.000066545 -0.000149861 0.000001932 17 6 0.000119584 0.000130669 0.000037837 18 6 -0.000094961 0.000102342 -0.000066946 19 8 0.000241481 -0.000205886 0.000084296 20 1 -0.000097800 0.000015213 0.000030169 21 1 -0.000042193 -0.000057192 -0.000001534 22 8 -0.000016828 -0.000029831 0.000001453 23 8 -0.000094743 0.000091086 -0.000017361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241481 RMS 0.000068807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000169696 RMS 0.000022406 Search for a saddle point. Step number 70 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 19 21 22 29 31 32 34 35 36 37 38 47 48 49 56 57 59 60 61 63 64 66 67 68 69 70 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 0 Eigenvalues --- -0.02774 0.00036 0.00090 0.00452 0.00585 Eigenvalues --- 0.00685 0.00786 0.00806 0.00917 0.01100 Eigenvalues --- 0.01230 0.01345 0.01531 0.01637 0.01829 Eigenvalues --- 0.01978 0.02047 0.02309 0.02382 0.02595 Eigenvalues --- 0.02628 0.02809 0.03186 0.03234 0.03533 Eigenvalues --- 0.03602 0.03846 0.03928 0.05185 0.06265 Eigenvalues --- 0.06507 0.06837 0.06907 0.08729 0.09951 Eigenvalues --- 0.11864 0.12828 0.14013 0.14547 0.16844 Eigenvalues --- 0.19173 0.20650 0.21954 0.23063 0.25523 Eigenvalues --- 0.26419 0.26694 0.27836 0.28487 0.28894 Eigenvalues --- 0.29921 0.30094 0.32023 0.34408 0.37597 Eigenvalues --- 0.39889 0.40219 0.40497 0.40596 0.40673 Eigenvalues --- 0.42608 0.84646 0.94600 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R7 1 -0.32665 -0.30549 -0.25110 -0.23431 -0.19858 R25 R15 R9 R18 D62 1 -0.19075 -0.17005 -0.15767 -0.14352 0.11991 RFO step: Lambda0=1.878887908D-08 Lambda=-1.32658032D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081136 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86837 -0.00005 0.00000 -0.00054 -0.00054 2.86783 R2 2.94870 -0.00008 0.00000 -0.00057 -0.00057 2.94813 R3 2.05031 0.00001 0.00000 0.00003 0.00003 2.05034 R4 2.04407 0.00000 0.00000 -0.00002 -0.00002 2.04404 R5 2.59025 0.00001 0.00000 -0.00009 -0.00009 2.59016 R6 2.02963 -0.00001 0.00000 0.00001 0.00001 2.02963 R7 5.57619 -0.00004 0.00000 0.00068 0.00067 5.57686 R8 4.21663 0.00001 0.00000 0.00151 0.00151 4.21813 R9 4.65112 0.00001 0.00000 0.00187 0.00187 4.65300 R10 2.86793 0.00000 0.00000 0.00025 0.00025 2.86818 R11 2.59024 0.00002 0.00000 0.00005 0.00005 2.59029 R12 2.02974 -0.00005 0.00000 -0.00017 -0.00017 2.02957 R13 4.21561 0.00002 0.00000 -0.00064 -0.00064 4.21497 R14 5.57494 -0.00001 0.00000 -0.00013 -0.00013 5.57481 R15 4.64873 0.00003 0.00000 0.00000 0.00000 4.64873 R16 2.05031 0.00000 0.00000 0.00001 0.00001 2.05032 R17 2.04402 0.00003 0.00000 0.00021 0.00021 2.04422 R18 5.25696 -0.00001 0.00000 0.00103 0.00103 5.25799 R19 5.22342 -0.00001 0.00000 0.00359 0.00359 5.22701 R20 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R21 2.63855 -0.00003 0.00000 0.00005 0.00005 2.63860 R22 5.24415 0.00000 0.00000 0.00112 0.00112 5.24527 R23 2.02616 -0.00001 0.00000 -0.00003 -0.00003 2.02613 R24 4.93839 0.00001 0.00000 -0.00070 -0.00070 4.93769 R25 4.93939 0.00000 0.00000 0.00160 0.00160 4.94098 R26 2.79805 0.00005 0.00000 0.00055 0.00055 2.79861 R27 2.63391 0.00015 0.00000 0.00105 0.00105 2.63496 R28 2.25213 -0.00002 0.00000 0.00000 0.00000 2.25213 R29 2.58933 -0.00007 0.00000 -0.00018 -0.00018 2.58915 R30 2.01246 0.00007 0.00000 0.00033 0.00033 2.01279 R31 2.79852 -0.00007 0.00000 -0.00046 -0.00046 2.79806 R32 2.01257 0.00005 0.00000 0.00019 0.00019 2.01276 R33 2.63515 -0.00017 0.00000 -0.00073 -0.00073 2.63442 R34 2.25209 -0.00013 0.00000 -0.00015 -0.00015 2.25194 A1 1.96316 0.00000 0.00000 -0.00024 -0.00024 1.96292 A2 1.86434 0.00000 0.00000 0.00052 0.00052 1.86486 A3 1.93128 0.00001 0.00000 -0.00007 -0.00007 1.93121 A4 1.89821 0.00000 0.00000 0.00037 0.00037 1.89858 A5 1.93905 -0.00002 0.00000 -0.00050 -0.00050 1.93855 A6 1.86317 0.00001 0.00000 -0.00001 -0.00001 1.86317 A7 2.09655 0.00000 0.00000 0.00051 0.00051 2.09707 A8 2.03514 0.00001 0.00000 0.00006 0.00006 2.03520 A9 1.44473 0.00001 0.00000 -0.00019 -0.00019 1.44454 A10 1.63881 0.00001 0.00000 -0.00080 -0.00080 1.63800 A11 1.44143 0.00000 0.00000 -0.00141 -0.00141 1.44002 A12 2.08019 -0.00001 0.00000 -0.00028 -0.00028 2.07992 A13 1.45007 0.00001 0.00000 -0.00038 -0.00038 1.44968 A14 2.15461 0.00001 0.00000 -0.00015 -0.00015 2.15447 A15 2.17518 -0.00001 0.00000 0.00005 0.00005 2.17523 A16 1.44919 0.00000 0.00000 0.00083 0.00083 1.45002 A17 0.81157 0.00000 0.00000 -0.00029 -0.00029 0.81128 A18 2.09730 -0.00003 0.00000 -0.00059 -0.00059 2.09672 A19 2.03495 0.00003 0.00000 0.00008 0.00008 2.03503 A20 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0.00014 2.27738 D152 -1.27926 0.00000 0.00000 0.00069 0.00069 -1.27857 D153 1.30409 0.00000 0.00000 0.00010 0.00010 1.30419 D154 0.91047 0.00000 0.00000 0.00113 0.00113 0.91160 D155 2.64578 0.00000 0.00000 0.00014 0.00014 2.64592 D156 -0.91072 0.00001 0.00000 0.00069 0.00069 -0.91003 D157 0.39591 0.00000 0.00000 0.00133 0.00133 0.39724 D158 0.00229 -0.00001 0.00000 0.00236 0.00236 0.00466 D159 1.73760 0.00000 0.00000 0.00137 0.00137 1.73897 D160 -1.81890 0.00001 0.00000 0.00192 0.00192 -1.81698 D161 -1.34156 -0.00001 0.00000 0.00021 0.00021 -1.34135 D162 -1.73517 -0.00001 0.00000 0.00124 0.00124 -1.73393 D163 0.00014 0.00000 0.00000 0.00025 0.00025 0.00038 D164 2.72682 0.00000 0.00000 0.00080 0.00080 2.72762 D165 2.21474 0.00000 0.00000 0.00135 0.00135 2.21610 D166 1.82113 -0.00001 0.00000 0.00239 0.00239 1.82351 D167 -2.72675 0.00000 0.00000 0.00140 0.00140 -2.72535 D168 -0.00007 0.00001 0.00000 0.00195 0.00195 0.00188 D169 1.83467 0.00000 0.00000 -0.00020 -0.00020 1.83446 D170 -1.29601 0.00000 0.00000 -0.00058 -0.00058 -1.29660 D171 0.76666 0.00000 0.00000 0.00003 0.00003 0.76669 D172 -2.36402 0.00000 0.00000 -0.00035 -0.00035 -2.36436 D173 1.41457 0.00001 0.00000 -0.00039 -0.00039 1.41418 D174 -1.71611 0.00000 0.00000 -0.00077 -0.00077 -1.71688 D175 2.21908 0.00000 0.00000 -0.00053 -0.00053 2.21855 D176 -0.91159 0.00000 0.00000 -0.00092 -0.00092 -0.91251 D177 -0.08787 0.00000 0.00000 0.00018 0.00018 -0.08769 D178 3.06464 -0.00001 0.00000 -0.00020 -0.00020 3.06444 D179 -2.84634 0.00000 0.00000 -0.00003 -0.00003 -2.84637 D180 0.30617 -0.00001 0.00000 -0.00042 -0.00042 0.30575 D181 0.14709 -0.00001 0.00000 -0.00064 -0.00064 0.14645 D182 -3.00422 0.00000 0.00000 -0.00030 -0.00030 -3.00452 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003711 0.001800 NO RMS Displacement 0.000811 0.001200 YES Predicted change in Energy=-6.538247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777073 -0.271065 -0.392857 2 6 0 -0.343518 0.137754 -0.108473 3 6 0 -1.989828 2.278748 -0.435293 4 6 0 -2.721179 0.956712 -0.580184 5 1 0 -1.763661 -0.845062 -1.313486 6 1 0 -2.146145 -0.930981 0.380635 7 1 0 -3.130336 0.932587 -1.584769 8 1 0 -3.561074 0.908558 0.099855 9 6 0 0.165757 1.287340 -0.654171 10 1 0 1.226868 1.420615 -0.730744 11 6 0 -0.679242 2.386137 -0.822222 12 1 0 -0.257231 3.350517 -1.025822 13 1 0 -2.598146 3.162957 -0.395284 14 1 0 0.330307 -0.644747 0.186824 15 6 0 -0.829595 3.252622 1.885360 16 6 0 -1.643765 2.022620 1.753227 17 6 0 -0.816642 0.942970 1.918897 18 6 0 0.554803 1.444797 2.163209 19 8 0 0.492749 2.829500 2.014256 20 1 0 -2.696861 2.052441 1.910024 21 1 0 -1.097430 -0.036531 2.229039 22 8 0 -1.136762 4.404130 1.883164 23 8 0 1.567007 0.873470 2.426113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517593 0.000000 3 C 2.559025 2.720478 0.000000 4 C 1.560084 2.558608 1.517777 0.000000 5 H 1.084993 2.105894 3.252778 2.168170 0.000000 6 H 1.081662 2.151949 3.315498 2.194817 1.738885 7 H 2.168121 3.252316 2.105755 1.084980 2.258634 8 H 2.194751 3.315148 2.152352 1.081756 2.881564 9 C 2.504296 1.370655 2.382717 2.906748 2.950337 10 H 3.464046 2.121100 3.342277 3.978058 3.796860 11 C 2.906942 2.382724 1.370723 2.504265 3.443538 12 H 3.978244 3.342278 2.121157 3.464092 4.467099 13 H 3.530817 3.783842 1.074001 2.217395 4.195674 14 H 2.217368 1.074035 3.783765 3.530516 2.583749 15 C 4.301669 3.730153 2.771282 3.863703 5.281677 16 C 3.143952 2.951150 2.230466 2.782407 4.200322 17 C 2.782178 2.232140 2.950064 3.142111 3.813424 18 C 3.862034 2.770538 3.731331 4.300755 4.765096 19 O 4.534290 3.528571 3.530836 4.535172 5.446803 20 H 3.398228 3.643978 2.460005 2.720727 4.433667 21 H 2.718687 2.462259 3.640818 3.393351 3.694194 22 O 5.239056 4.774705 3.258867 4.523621 6.177830 23 O 4.520999 3.258146 4.776351 5.237680 5.294460 6 7 8 9 10 6 H 0.000000 7 H 2.881723 0.000000 8 H 2.337684 1.738986 0.000000 9 C 3.366996 3.443267 3.821164 0.000000 10 H 4.259387 4.466851 4.886357 1.072186 0.000000 11 C 3.821248 2.949940 3.367257 1.396288 2.138658 12 H 4.886445 3.796517 4.259776 2.138631 2.452376 13 H 4.191262 2.583148 2.500941 3.350242 4.216518 14 H 2.500462 4.195542 4.190844 2.113601 2.431352 15 C 4.636813 4.766316 4.017915 3.361887 3.798591 16 C 3.295474 3.813173 2.766016 3.100092 3.843573 17 C 2.765053 4.198686 3.292720 2.775676 3.380041 18 C 4.014600 5.281094 4.635238 2.848470 2.971064 19 O 4.875827 5.447752 4.877338 3.099304 3.171579 20 H 3.397518 3.695343 2.309122 3.918553 4.771636 21 H 2.305741 4.429111 3.390599 3.414846 4.035586 22 O 5.633813 5.296462 4.612645 4.224808 4.617426 23 O 4.607334 6.177031 5.631157 3.409244 3.221927 11 12 13 14 15 11 C 0.000000 12 H 1.072183 0.000000 13 H 2.113745 2.431593 0.000000 14 H 3.350168 4.216379 4.838730 0.000000 15 C 2.846824 2.968530 2.887412 4.406801 0.000000 16 C 2.774056 3.377707 2.612913 3.669527 1.480958 17 C 3.100862 3.844554 3.668451 2.614654 2.309932 18 C 3.364787 3.802774 4.408974 2.884908 2.293903 19 O 3.100926 3.174273 3.933283 3.928904 1.394361 20 H 3.412815 4.031872 2.560749 4.405451 2.219847 21 H 3.918469 4.772018 4.401811 2.564957 3.317888 22 O 3.405985 3.216501 2.977831 5.524584 1.191774 23 O 4.229123 4.623794 5.527254 2.974698 3.420012 16 17 18 19 20 16 C 0.000000 17 C 1.370118 0.000000 18 C 2.309906 1.480669 0.000000 19 O 2.298670 2.298389 1.394073 0.000000 20 H 1.065122 2.183169 3.317627 3.284554 0.000000 21 H 2.182883 1.065106 2.220032 3.284651 2.650237 22 O 2.438345 3.476116 3.420156 2.269791 2.822245 23 O 3.475971 2.438008 1.191675 2.269297 4.453862 21 22 23 21 H 0.000000 22 O 4.454284 0.000000 23 O 2.822440 4.480036 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 -2.377386 0.782059 -0.521511 2 6 0 -1.253350 1.359713 0.318696 3 6 0 -1.254773 -1.360759 0.313164 4 6 0 -2.378143 -0.778022 -0.524753 5 1 0 -3.307467 1.130908 -0.085090 6 1 0 -2.339970 1.173015 -1.529353 7 1 0 -3.308475 -1.127721 -0.089583 8 1 0 -2.341388 -1.164663 -1.534384 9 6 0 -0.816783 0.695132 1.435135 10 1 0 -0.272129 1.221356 2.194096 11 6 0 -0.817783 -0.701153 1.432467 12 1 0 -0.273807 -1.231014 2.189378 13 1 0 -1.095226 -2.419869 0.233735 14 1 0 -1.091812 2.418850 0.243302 15 6 0 1.455974 -1.146613 -0.221618 16 6 0 0.345511 -0.684843 -1.085839 17 6 0 0.345299 0.685274 -1.085549 18 6 0 1.455640 1.147290 -0.221799 19 8 0 2.002817 0.000639 0.351983 20 1 0 -0.057619 -1.325028 -1.835596 21 1 0 -0.059590 1.325208 -1.834550 22 8 0 1.868932 -2.239682 0.012882 23 8 0 1.868530 2.240354 0.012346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365604 0.8949540 0.6724936 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 824.6664591601 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) = -605.610367805 A.U. after 10 cycles Convg = 0.7621D-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 -0.000011529 -0.000009176 -0.000018739 2 6 0.000045767 -0.000025698 0.000002892 3 6 -0.000001673 -0.000057292 -0.000048763 4 6 -0.000074392 0.000023937 0.000023235 5 1 0.000007848 0.000012682 -0.000003317 6 1 0.000002499 -0.000011350 -0.000007340 7 1 -0.000008071 -0.000009706 0.000003114 8 1 0.000037962 0.000048896 -0.000028414 9 6 -0.000027405 -0.000021833 -0.000023267 10 1 -0.000003239 0.000017216 0.000009481 11 6 0.000008742 -0.000012130 0.000013829 12 1 0.000005511 0.000002060 -0.000005615 13 1 0.000005600 0.000024590 -0.000000615 14 1 -0.000007388 0.000009135 0.000013593 15 6 0.000075466 0.000008393 0.000023592 16 6 0.000041976 0.000061408 0.000089060 17 6 -0.000062403 0.000037263 0.000044871 18 6 -0.000059171 0.000010971 -0.000008474 19 8 -0.000230304 0.000122870 -0.000049202 20 1 0.000011436 -0.000031300 -0.000039021 21 1 0.000057253 0.000014284 -0.000024412 22 8 0.000062936 -0.000132416 0.000005148 23 8 0.000122577 -0.000082804 0.000028362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230304 RMS 0.000050609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000186460 RMS 0.000018936 Search for a saddle point. Step number 71 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 19 21 22 29 31 32 34 35 36 37 38 47 48 49 56 57 59 60 61 63 64 66 67 68 69 70 71 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 0 0 Eigenvalues --- -0.02758 -0.00004 0.00100 0.00456 0.00603 Eigenvalues --- 0.00694 0.00773 0.00805 0.00912 0.01103 Eigenvalues --- 0.01231 0.01350 0.01533 0.01620 0.01817 Eigenvalues --- 0.01980 0.02046 0.02303 0.02377 0.02600 Eigenvalues --- 0.02629 0.02808 0.03186 0.03214 0.03535 Eigenvalues --- 0.03599 0.03846 0.03934 0.05196 0.06271 Eigenvalues --- 0.06526 0.06848 0.06904 0.08743 0.09964 Eigenvalues --- 0.11869 0.12834 0.14018 0.14593 0.16846 Eigenvalues --- 0.19185 0.20649 0.22049 0.23066 0.25535 Eigenvalues --- 0.26427 0.26700 0.27845 0.28493 0.28958 Eigenvalues --- 0.29923 0.30098 0.32118 0.34471 0.37600 Eigenvalues --- 0.39889 0.40219 0.40497 0.40596 0.40673 Eigenvalues --- 0.42615 0.85065 0.94892 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R7 1 -0.32097 -0.31905 -0.24506 -0.23270 -0.20728 R25 R9 R15 R18 R22 1 -0.20564 -0.17568 -0.16042 -0.14844 -0.13068 RFO step: Lambda0=5.486545876D-08 Lambda=-4.16143675D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.090 Iteration 1 RMS(Cart)= 0.02961224 RMS(Int)= 0.01257872 Iteration 2 RMS(Cart)= 0.00427330 RMS(Int)= 0.00084886 Iteration 3 RMS(Cart)= 0.00007580 RMS(Int)= 0.00084499 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00084499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86783 0.00002 0.00000 -0.00789 -0.00746 2.86037 R2 2.94813 0.00002 0.00000 -0.00577 -0.00425 2.94388 R3 2.05034 0.00000 0.00000 0.00048 0.00048 2.05082 R4 2.04404 0.00000 0.00000 0.00045 0.00045 2.04450 R5 2.59016 -0.00001 0.00000 -0.00039 -0.00061 2.58955 R6 2.02963 -0.00001 0.00000 0.00111 0.00126 2.03089 R7 5.57686 0.00000 0.00000 -0.00693 -0.00795 5.56892 R8 4.21813 0.00001 0.00000 -0.03054 -0.03054 4.18760 R9 4.65300 -0.00001 0.00000 -0.02473 -0.02468 4.62832 R10 2.86818 -0.00001 0.00000 0.00147 0.00193 2.87011 R11 2.59029 0.00000 0.00000 0.00126 0.00133 2.59162 R12 2.02957 0.00001 0.00000 -0.00222 -0.00258 2.02699 R13 4.21497 0.00001 0.00000 0.02717 0.02767 4.24264 R14 5.57481 0.00000 0.00000 0.00027 0.00027 5.57508 R15 4.64873 0.00000 0.00000 0.02678 0.02693 4.67567 R16 2.05032 0.00000 0.00000 0.00015 0.00015 2.05047 R17 2.04422 -0.00004 0.00000 0.00516 0.00696 2.05119 R18 5.25799 0.00001 0.00000 -0.06632 -0.06761 5.19037 R19 5.22701 -0.00001 0.00000 -0.23149 -0.23274 4.99427 R20 2.02614 0.00000 0.00000 -0.00003 -0.00003 2.02611 R21 2.63860 -0.00001 0.00000 0.00129 0.00149 2.64009 R22 5.24527 0.00000 0.00000 -0.02846 -0.02779 5.21748 R23 2.02613 0.00001 0.00000 -0.00019 -0.00019 2.02594 R24 4.93769 0.00001 0.00000 0.03787 0.03861 4.97630 R25 4.94098 0.00000 0.00000 -0.04408 -0.04409 4.89689 R26 2.79861 -0.00007 0.00000 0.00408 0.00405 2.80265 R27 2.63496 -0.00019 0.00000 0.02585 0.02591 2.66087 R28 2.25213 -0.00014 0.00000 -0.00103 -0.00103 2.25110 R29 2.58915 -0.00001 0.00000 -0.00218 -0.00286 2.58628 R30 2.01279 -0.00001 0.00000 0.00310 0.00327 2.01606 R31 2.79806 0.00000 0.00000 0.00034 0.00033 2.79839 R32 2.01276 -0.00002 0.00000 0.00363 0.00325 2.01601 R33 2.63442 0.00006 0.00000 -0.01604 -0.01599 2.61842 R34 2.25194 0.00015 0.00000 -0.00058 -0.00058 2.25136 A1 1.96292 0.00000 0.00000 -0.00017 -0.00224 1.96068 A2 1.86486 0.00000 0.00000 -0.00665 -0.00550 1.85936 A3 1.93121 0.00000 0.00000 0.00425 0.00439 1.93560 A4 1.89858 0.00000 0.00000 0.00375 0.00378 1.90236 A5 1.93855 0.00000 0.00000 -0.00320 -0.00197 1.93658 A6 1.86317 0.00000 0.00000 0.00203 0.00164 1.86480 A7 2.09707 -0.00001 0.00000 -0.01019 -0.01101 2.08606 A8 2.03520 0.00000 0.00000 -0.00049 0.00045 2.03566 A9 1.44454 0.00000 0.00000 0.02448 0.02365 1.46819 A10 1.63800 0.00000 0.00000 0.03344 0.03274 1.67074 A11 1.44002 0.00001 0.00000 0.03602 0.03570 1.47572 A12 2.07992 0.00001 0.00000 0.00159 0.00137 2.08129 A13 1.44968 0.00000 0.00000 0.00499 0.00542 1.45511 A14 2.15447 -0.00001 0.00000 0.00204 0.00229 2.15676 A15 2.17523 -0.00001 0.00000 -0.01112 -0.01126 2.16398 A16 1.45002 0.00000 0.00000 -0.01552 -0.01553 1.43448 A17 0.81128 0.00000 0.00000 0.00164 0.00152 0.81280 A18 2.09672 0.00001 0.00000 0.01232 0.01194 2.10866 A19 2.03503 -0.00001 0.00000 0.00077 0.00117 2.03620 A20 1.44386 0.00001 0.00000 -0.02939 -0.02975 1.41411 A21 1.44284 0.00000 0.00000 -0.03989 -0.04014 1.40270 A22 2.08010 0.00000 0.00000 -0.00306 -0.00335 2.07675 A23 1.70886 0.00000 0.00000 0.00562 0.00564 1.71449 A24 1.45101 0.00000 0.00000 -0.00005 0.00017 1.45118 A25 2.15451 -0.00001 0.00000 0.00390 0.00394 2.15845 A26 2.17524 -0.00001 0.00000 0.00950 0.00956 2.18480 A27 1.44792 0.00000 0.00000 0.01109 0.01136 1.45928 A28 0.81184 -0.00001 0.00000 0.00069 0.00052 0.81236 A29 1.96323 -0.00001 0.00000 0.00152 -0.00178 1.96145 A30 1.89852 0.00000 0.00000 0.01506 0.01320 1.91172 A31 1.93836 0.00002 0.00000 -0.01087 -0.00925 1.92911 A32 1.53725 0.00000 0.00000 0.04475 0.04419 1.58143 A33 1.86447 0.00001 0.00000 0.01134 0.01581 1.88028 A34 1.93145 -0.00001 0.00000 -0.00463 -0.00430 1.92714 A35 1.86322 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Maximum Force 0.000186 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.228776 0.001800 NO RMS Displacement 0.031167 0.001200 NO Predicted change in Energy=-2.822000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.764508 -0.269749 -0.431900 2 6 0 -0.346823 0.135309 -0.089533 3 6 0 -1.978130 2.277673 -0.454911 4 6 0 -2.720518 0.955446 -0.540488 5 1 0 -1.719171 -0.768872 -1.394493 6 1 0 -2.141603 -0.993036 0.278851 7 1 0 -3.238301 0.928249 -1.493651 8 1 0 -3.492437 0.904621 0.220919 9 6 0 0.179763 1.276740 -0.635107 10 1 0 1.242985 1.403190 -0.690963 11 6 0 -0.664233 2.371692 -0.836537 12 1 0 -0.240420 3.331368 -1.057370 13 1 0 -2.578437 3.166361 -0.434631 14 1 0 0.315654 -0.649819 0.226196 15 6 0 -0.842009 3.261905 1.877487 16 6 0 -1.654623 2.027539 1.752642 17 6 0 -0.827353 0.949377 1.914701 18 6 0 0.543204 1.454582 2.158092 19 8 0 0.492158 2.831109 2.008156 20 1 0 -2.710930 2.061309 1.898415 21 1 0 -1.108710 -0.029441 2.232311 22 8 0 -1.148660 4.412987 1.879284 23 8 0 1.552104 0.877550 2.419833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513644 0.000000 3 C 2.556467 2.717423 0.000000 4 C 1.557836 2.551552 1.518798 0.000000 5 H 1.085249 2.098524 3.198642 2.169169 0.000000 6 H 1.081902 2.151768 3.355990 2.191585 1.740339 7 H 2.175910 3.310732 2.118480 1.085061 2.279870 8 H 2.188848 3.253169 2.152938 1.085441 2.924825 9 C 2.492611 1.370331 2.385548 2.919557 2.892602 10 H 3.451210 2.120549 3.346046 3.991550 3.739943 11 C 2.889904 2.379112 1.371424 2.514300 3.359665 12 H 3.960063 3.341081 2.119638 3.473191 4.371764 13 H 3.531195 3.779744 1.072635 2.218003 4.140740 14 H 2.214637 1.074703 3.780947 3.518952 2.604097 15 C 4.319358 3.726926 2.774808 3.833426 5.265209 16 C 3.172039 2.946945 2.245109 2.746627 4.210527 17 C 2.805541 2.215981 2.950207 3.100333 3.833860 18 C 3.873876 2.753988 3.723223 4.264195 4.762663 19 O 4.545518 3.517318 3.532041 4.509433 5.424745 20 H 3.429273 3.640112 2.474258 2.677923 4.453846 21 H 2.754240 2.449199 3.646893 3.355048 3.751417 22 O 5.258218 4.776789 3.270482 4.503402 6.155872 23 O 4.522012 3.233228 4.763092 5.198545 5.287819 6 7 8 9 10 6 H 0.000000 7 H 2.834757 0.000000 8 H 2.330067 1.733463 0.000000 9 C 3.372824 3.541427 3.788971 0.000000 10 H 4.258858 4.577314 4.848125 1.072171 0.000000 11 C 3.840327 3.023434 3.356970 1.397077 2.143984 12 H 4.909221 3.866861 4.254261 2.139242 2.460206 13 H 4.242695 2.562439 2.525987 3.349406 4.216366 14 H 2.481670 4.251914 4.113134 2.114695 2.432276 15 C 4.727484 4.748972 3.914814 3.361253 3.794596 16 C 3.396039 3.775566 2.642855 3.103226 3.841504 17 C 2.859410 4.174923 3.158096 2.760972 3.358829 18 C 4.090303 5.283185 4.510155 2.822353 2.934187 19 O 4.954925 5.458925 4.773109 3.082287 3.144509 20 H 3.503733 3.614977 2.182355 3.923058 4.771943 21 H 2.410683 4.397172 3.255814 3.404167 4.016022 22 O 5.724719 5.280785 4.533442 4.233546 4.624394 23 O 4.661155 6.185945 5.503031 3.372733 3.170001 11 12 13 14 15 11 C 0.000000 12 H 1.072083 0.000000 13 H 2.111209 2.425150 0.000000 14 H 3.349494 4.219787 4.834840 0.000000 15 C 2.861820 2.996685 2.893129 4.400969 0.000000 16 C 2.793414 3.405306 2.633346 3.657906 1.483101 17 C 3.101435 3.853775 3.674326 2.591320 2.312874 18 C 3.356606 3.804680 4.404207 2.865747 2.294335 19 O 3.104929 3.191297 3.938039 3.914511 1.408071 20 H 3.430054 4.056247 2.584917 4.393944 2.221426 21 H 3.921840 4.782360 4.414275 2.537358 3.321143 22 O 3.431799 3.258641 2.992080 5.523488 1.191229 23 O 4.212904 4.617933 5.517969 2.945116 3.422144 16 17 18 19 20 16 C 0.000000 17 C 1.368602 0.000000 18 C 2.307187 1.480844 0.000000 19 O 2.306443 2.300165 1.385609 0.000000 20 H 1.066853 2.187355 3.320383 3.296121 0.000000 21 H 2.181575 1.066828 2.221859 3.285692 2.655151 22 O 2.441803 3.478662 3.419400 2.282812 2.823375 23 O 3.471414 2.433543 1.191366 2.260388 4.454955 21 22 23 21 H 0.000000 22 O 4.456612 0.000000 23 O 2.817398 4.481700 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 -2.407491 0.748418 -0.491806 2 6 0 -1.261014 1.347523 0.294185 3 6 0 -1.241946 -1.369449 0.339861 4 6 0 -2.336913 -0.806744 -0.549610 5 1 0 -3.318863 1.041946 0.019082 6 1 0 -2.455786 1.170843 -1.486661 7 1 0 -3.280951 -1.225391 -0.216616 8 1 0 -2.204325 -1.144014 -1.572768 9 6 0 -0.810732 0.712410 1.421875 10 1 0 -0.261855 1.259868 2.162533 11 6 0 -0.816439 -0.684389 1.449113 12 1 0 -0.278779 -1.199600 2.220373 13 1 0 -1.074684 -2.427618 0.286501 14 1 0 -1.107377 2.406168 0.190971 15 6 0 1.467254 -1.140029 -0.214363 16 6 0 0.354237 -0.693894 -1.087143 17 6 0 0.332300 0.674527 -1.091093 18 6 0 1.436057 1.154053 -0.228147 19 8 0 2.000282 0.031620 0.356410 20 1 0 -0.046607 -1.350381 -1.826415 21 1 0 -0.076233 1.304510 -1.848949 22 8 0 1.898891 -2.224517 0.023549 23 8 0 1.827525 2.256535 -0.003119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2357087 0.8978088 0.6745370 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 825.0982231006 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) = -605.609656641 A.U. after 13 cycles Convg = 0.6364D-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 -0.001558336 0.000230845 -0.000231252 2 6 0.003163930 -0.001740477 -0.000357278 3 6 0.001093121 -0.001968133 -0.000082589 4 6 -0.004693231 -0.000453158 0.002298500 5 1 -0.000219031 0.000045888 0.000058880 6 1 0.000002959 0.000354561 0.000322524 7 1 0.001982902 -0.000376154 -0.001067737 8 1 0.001380653 0.000617413 -0.002445708 9 6 -0.000722141 0.000123403 -0.000338817 10 1 -0.000236556 0.000799071 -0.000031525 11 6 -0.000574652 0.000025575 0.000598079 12 1 0.000073469 0.000081975 -0.000127965 13 1 -0.000963029 0.000602997 0.000203803 14 1 0.000109203 0.000590069 -0.000407736 15 6 0.003294663 -0.003638228 0.002028260 16 6 0.000746926 0.004824862 -0.000380460 17 6 -0.001876376 -0.001338243 0.001062452 18 6 0.001412048 -0.002461136 0.000483281 19 8 -0.008483092 0.006062726 -0.001566611 20 1 0.002105211 -0.000093195 0.000020907 21 1 0.000362799 0.000879785 -0.000345408 22 8 0.001641941 -0.001140101 -0.000452906 23 8 0.001956619 -0.002030346 0.000759306 ------------------------------------------------------------------- Cartesian Forces: Max 0.008483092 RMS 0.001949588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006413186 RMS 0.000604217 Search for a saddle point. Step number 72 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 34 39 41 42 43 71 72 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 0 0 0 Eigenvalues --- -0.02951 0.00031 0.00206 0.00400 0.00506 Eigenvalues --- 0.00586 0.00759 0.00798 0.00911 0.01092 Eigenvalues --- 0.01230 0.01326 0.01536 0.01620 0.01818 Eigenvalues --- 0.01980 0.02052 0.02286 0.02384 0.02609 Eigenvalues --- 0.02642 0.02794 0.03191 0.03222 0.03539 Eigenvalues --- 0.03596 0.03863 0.03949 0.05213 0.06265 Eigenvalues --- 0.06641 0.06872 0.06929 0.08733 0.10117 Eigenvalues --- 0.11930 0.12818 0.14084 0.14746 0.16864 Eigenvalues --- 0.19408 0.20682 0.22480 0.23235 0.25580 Eigenvalues --- 0.26464 0.26752 0.27939 0.28576 0.29230 Eigenvalues --- 0.30039 0.30216 0.32140 0.34554 0.37644 Eigenvalues --- 0.39890 0.40220 0.40498 0.40597 0.40675 Eigenvalues --- 0.42640 0.85549 0.95193 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R25 1 -0.32079 -0.31830 -0.23943 -0.23303 -0.20981 R7 R9 R15 R18 R22 1 -0.20510 -0.17605 -0.16097 -0.14056 -0.13796 RFO step: Lambda0=2.981976919D-06 Lambda=-1.05216486D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01473377 RMS(Int)= 0.00028871 Iteration 2 RMS(Cart)= 0.00018771 RMS(Int)= 0.00020230 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86037 0.00136 0.00000 0.00811 0.00825 2.86862 R2 2.94388 -0.00044 0.00000 0.00201 0.00226 2.94614 R3 2.05082 -0.00008 0.00000 -0.00037 -0.00037 2.05045 R4 2.04450 -0.00003 0.00000 -0.00028 -0.00028 2.04421 R5 2.58955 0.00007 0.00000 0.00121 0.00126 2.59081 R6 2.03089 -0.00040 0.00000 -0.00200 -0.00195 2.02894 R7 5.56892 0.00057 0.00000 0.02376 0.02328 5.59220 R8 4.18760 0.00030 0.00000 0.03583 0.03577 4.22337 R9 4.62832 0.00002 0.00000 0.04045 0.04069 4.66900 R10 2.87011 0.00016 0.00000 -0.00161 -0.00103 2.86908 R11 2.59162 -0.00059 0.00000 0.00017 0.00024 2.59185 R12 2.02699 0.00088 0.00000 0.00308 0.00304 2.03002 R13 4.24264 -0.00007 0.00000 -0.03706 -0.03710 4.20554 R14 5.57508 0.00025 0.00000 -0.01732 -0.01757 5.55751 R15 4.67567 -0.00056 0.00000 -0.03768 -0.03758 4.63809 R16 2.05047 0.00000 0.00000 -0.00023 -0.00023 2.05024 R17 2.05119 -0.00202 0.00000 -0.00852 -0.00811 2.04308 R18 5.19037 0.00051 0.00000 0.03156 0.03128 5.22165 R19 4.99427 0.00022 0.00000 0.10237 0.10206 5.09633 R20 2.02611 -0.00014 0.00000 -0.00008 -0.00008 2.02603 R21 2.64009 -0.00028 0.00000 -0.00247 -0.00232 2.63777 R22 5.21748 0.00026 0.00000 0.02902 0.02897 5.24645 R23 2.02594 0.00013 0.00000 0.00036 0.00036 2.02630 R24 4.97630 0.00012 0.00000 -0.04397 -0.04372 4.93258 R25 4.89689 0.00009 0.00000 0.04435 0.04444 4.94133 R26 2.80265 -0.00233 0.00000 -0.00603 -0.00607 2.79658 R27 2.66087 -0.00641 0.00000 -0.03232 -0.03226 2.62861 R28 2.25110 -0.00153 0.00000 0.00061 0.00061 2.25170 R29 2.58628 0.00070 0.00000 0.00448 0.00446 2.59074 R30 2.01606 -0.00138 0.00000 -0.00417 -0.00401 2.01205 R31 2.79839 0.00047 0.00000 -0.00084 -0.00084 2.79755 R32 2.01601 -0.00082 0.00000 -0.00375 -0.00383 2.01218 R33 2.61842 0.00368 0.00000 0.02030 0.02036 2.63878 R34 2.25136 0.00281 0.00000 0.00033 0.00033 2.25169 A1 1.96068 0.00014 0.00000 0.00315 0.00309 1.96376 A2 1.85936 0.00010 0.00000 0.00041 0.00043 1.85979 A3 1.93560 -0.00010 0.00000 -0.00210 -0.00207 1.93352 A4 1.90236 -0.00019 0.00000 -0.00368 -0.00368 1.89868 A5 1.93658 -0.00003 0.00000 0.00077 0.00081 1.93739 A6 1.86480 0.00010 0.00000 0.00127 0.00126 1.86606 A7 2.08606 -0.00036 0.00000 -0.00012 -0.00031 2.08575 A8 2.03566 0.00021 0.00000 0.00322 0.00336 2.03902 A9 1.46819 -0.00026 0.00000 -0.00606 -0.00613 1.46206 A10 1.67074 -0.00022 0.00000 -0.01798 -0.01807 1.65267 A11 1.47572 -0.00005 0.00000 -0.02316 -0.02315 1.45258 A12 2.08129 0.00024 0.00000 0.00192 0.00191 2.08320 A13 1.45511 -0.00023 0.00000 -0.01239 -0.01233 1.44278 A14 2.15676 -0.00021 0.00000 -0.00510 -0.00533 2.15143 A15 2.16398 0.00011 0.00000 0.00668 0.00661 2.17058 A16 1.43448 0.00013 0.00000 0.01814 0.01817 1.45265 A17 0.81280 -0.00005 0.00000 -0.00396 -0.00392 0.80888 A18 2.10866 0.00032 0.00000 -0.00452 -0.00466 2.10399 A19 2.03620 -0.00030 0.00000 -0.00287 -0.00279 2.03341 A20 1.41411 0.00019 0.00000 0.01262 0.01261 1.42672 A21 1.40270 0.00015 0.00000 0.03180 0.03182 1.43452 A22 2.07675 -0.00003 0.00000 0.00088 0.00079 2.07754 A23 1.71449 0.00001 0.00000 -0.00263 -0.00278 1.71172 A24 1.45118 0.00002 0.00000 0.00709 0.00713 1.45831 A25 2.15845 -0.00026 0.00000 -0.00069 -0.00090 2.15755 A26 2.18480 -0.00004 0.00000 -0.00471 -0.00470 2.18010 A27 1.45928 0.00003 0.00000 -0.01482 -0.01469 1.44459 A28 0.81236 -0.00018 0.00000 0.00224 0.00227 0.81462 A29 1.96145 -0.00019 0.00000 0.00030 -0.00025 1.96120 A30 1.91172 -0.00028 0.00000 -0.01050 -0.01110 1.90062 A31 1.92911 0.00027 0.00000 0.00858 0.00870 1.93782 A32 1.58143 0.00005 0.00000 -0.00805 -0.00822 1.57321 A33 1.88028 0.00036 0.00000 -0.00791 -0.00727 1.87302 A34 1.92714 -0.00016 0.00000 -0.00057 -0.00032 1.92682 A35 1.85008 0.00001 0.00000 0.01005 0.01010 1.86019 A36 2.76080 0.00023 0.00000 -0.00025 -0.00264 2.75817 A37 2.09445 0.00004 0.00000 0.00305 0.00299 2.09744 A38 2.06927 0.00010 0.00000 0.00405 0.00406 2.07332 A39 2.09339 -0.00014 0.00000 -0.00797 -0.00793 2.08546 A40 2.00846 0.00007 0.00000 0.00808 0.00812 2.01658 A41 1.57651 -0.00001 0.00000 -0.00976 -0.00981 1.56670 A42 2.07707 0.00013 0.00000 -0.00062 -0.00061 2.07647 A43 2.09142 -0.00001 0.00000 0.00117 0.00116 2.09259 A44 2.08570 -0.00010 0.00000 -0.00076 -0.00077 2.08494 A45 1.84661 0.00114 0.00000 0.00694 0.00683 1.85344 A46 2.29604 0.00082 0.00000 -0.00367 -0.00364 2.29240 A47 2.14053 -0.00196 0.00000 -0.00327 -0.00324 2.13729 A48 1.07108 -0.00009 0.00000 0.00021 0.00029 1.07138 A49 0.92691 0.00010 0.00000 -0.00224 -0.00211 0.92480 A50 1.23818 -0.00017 0.00000 -0.00351 -0.00349 1.23469 A51 1.48484 0.00010 0.00000 0.00528 0.00536 1.49020 A52 1.92184 0.00001 0.00000 -0.01025 -0.01029 1.91155 A53 2.14735 -0.00006 0.00000 0.01237 0.01247 2.15981 A54 0.89856 -0.00042 0.00000 -0.01410 -0.01418 0.88437 A55 1.63984 0.00021 0.00000 0.01535 0.01544 1.65528 A56 0.84891 0.00004 0.00000 -0.00014 -0.00013 0.84877 A57 2.22406 0.00019 0.00000 0.00931 0.00915 2.23321 A58 1.59674 0.00000 0.00000 -0.00526 -0.00520 1.59154 A59 1.31005 -0.00014 0.00000 0.01135 0.01136 1.32141 A60 0.99846 -0.00030 0.00000 -0.01258 -0.01255 0.98591 A61 2.47096 -0.00014 0.00000 0.00914 0.00893 2.47989 A62 1.72566 -0.00005 0.00000 -0.00822 -0.00819 1.71747 A63 0.93244 0.00020 0.00000 0.01588 0.01595 0.94839 A64 1.47284 0.00015 0.00000 0.02102 0.02115 1.49399 A65 2.27982 0.00011 0.00000 0.01255 0.01228 2.29210 A66 1.32065 -0.00003 0.00000 -0.01055 -0.01054 1.31011 A67 1.89073 0.00002 0.00000 -0.00350 -0.00344 1.88729 A68 2.09978 0.00016 0.00000 0.00398 0.00384 2.10361 A69 2.22338 -0.00023 0.00000 -0.00777 -0.00790 2.21549 A70 1.07416 -0.00007 0.00000 0.00181 0.00186 1.07602 A71 1.64415 0.00007 0.00000 -0.00937 -0.00937 1.63478 A72 0.85943 -0.00016 0.00000 -0.00095 -0.00092 0.85851 A73 1.49728 -0.00017 0.00000 -0.00322 -0.00313 1.49414 A74 1.91710 0.00016 0.00000 0.01412 0.01411 1.93121 A75 2.15238 -0.00001 0.00000 -0.01272 -0.01270 2.13968 A76 0.81001 -0.00003 0.00000 -0.00565 -0.00559 0.80442 A77 1.58852 -0.00025 0.00000 -0.01590 -0.01595 1.57258 A78 1.34256 0.00022 0.00000 0.00424 0.00431 1.34687 A79 2.07137 0.00005 0.00000 0.00411 0.00410 2.07547 A80 2.31262 -0.00020 0.00000 -0.01172 -0.01206 2.30057 A81 1.48007 0.00006 0.00000 -0.01598 -0.01589 1.46419 A82 1.31202 0.00010 0.00000 0.01579 0.01589 1.32791 A83 1.88614 -0.00004 0.00000 0.00198 0.00201 1.88815 A84 2.21259 0.00016 0.00000 0.00272 0.00267 2.21525 A85 2.10386 -0.00014 0.00000 -0.00103 -0.00104 2.10282 A86 1.86193 -0.00268 0.00000 -0.01225 -0.01229 1.84965 A87 2.28451 0.00046 0.00000 0.00926 0.00927 2.29377 A88 2.13666 0.00223 0.00000 0.00306 0.00307 2.13973 A89 1.92718 0.00155 0.00000 0.00552 0.00554 1.93273 D1 -0.66306 0.00035 0.00000 0.03369 0.03374 -0.62932 D2 2.90075 0.00004 0.00000 0.02070 0.02068 2.92144 D3 0.71487 0.00001 0.00000 0.01561 0.01570 0.73057 D4 1.12494 0.00011 0.00000 0.02118 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1.10909 0.00023 0.00000 0.01685 0.01678 1.12586 D79 -1.77496 0.00012 0.00000 0.01786 0.01779 -1.75718 D80 0.73101 0.00007 0.00000 0.00844 0.00842 0.73943 D81 -2.15304 -0.00004 0.00000 0.00945 0.00943 -2.14361 D82 1.15259 0.00019 0.00000 0.02792 0.02790 1.18049 D83 -1.73146 0.00008 0.00000 0.02893 0.02891 -1.70255 D84 -0.97638 -0.00005 0.00000 -0.00491 -0.00481 -0.98120 D85 -2.50622 -0.00010 0.00000 -0.00715 -0.00704 -2.51327 D86 0.95729 -0.00015 0.00000 -0.02526 -0.02518 0.93211 D87 1.16960 0.00030 0.00000 -0.00595 -0.00588 1.16373 D88 1.74219 0.00028 0.00000 -0.01140 -0.01132 1.73087 D89 1.18593 0.00028 0.00000 -0.00483 -0.00474 1.18119 D90 2.63326 0.00026 0.00000 -0.02481 -0.02476 2.60850 D91 -0.02141 0.00028 0.00000 -0.02626 -0.02615 -0.04757 D92 -0.97326 0.00002 0.00000 0.00372 0.00374 -0.96952 D93 -0.40068 0.00000 0.00000 -0.00172 -0.00171 -0.40238 D94 -0.95694 0.00001 0.00000 0.00484 0.00487 -0.95207 D95 0.49039 -0.00001 0.00000 -0.01513 -0.01515 0.47524 D96 -2.16428 0.00000 0.00000 -0.01658 -0.01654 -2.18082 D97 -3.08214 0.00006 0.00000 -0.00137 -0.00124 -3.08338 D98 -2.50956 0.00004 0.00000 -0.00681 -0.00669 -2.51624 D99 -3.06582 0.00004 0.00000 -0.00025 -0.00011 -3.06593 D100 -1.61849 0.00003 0.00000 -0.02022 -0.02013 -1.63862 D101 2.01003 0.00004 0.00000 -0.02167 -0.02152 1.98851 D102 2.65665 0.00034 0.00000 0.02592 0.02598 2.68264 D103 -3.05395 0.00033 0.00000 0.02047 0.02054 -3.03341 D104 2.67298 0.00033 0.00000 0.02704 0.02712 2.70009 D105 -2.16288 0.00031 0.00000 0.00706 0.00710 -2.15578 D106 1.46563 0.00033 0.00000 0.00561 0.00571 1.47134 D107 0.42863 0.00010 0.00000 0.00659 0.00658 0.43521 D108 2.54373 0.00008 0.00000 0.02036 0.02039 2.56411 D109 1.96639 0.00004 0.00000 -0.01758 -0.01766 1.94873 D110 -0.03349 -0.00006 0.00000 -0.01202 -0.01210 -0.04559 D111 -2.27530 0.00015 0.00000 -0.00351 -0.00346 -2.27876 D112 -2.32657 0.00030 0.00000 0.13235 0.13224 -2.19434 D113 -0.21148 0.00027 0.00000 0.14612 0.14604 -0.06544 D114 -0.78881 0.00024 0.00000 0.10818 0.10800 -0.68082 D115 -2.78869 0.00013 0.00000 0.11374 0.11355 -2.67514 D116 1.25268 0.00035 0.00000 0.12225 0.12219 1.37488 D117 0.02560 -0.00009 0.00000 -0.00565 -0.00573 0.01987 D118 2.91051 0.00003 0.00000 -0.00637 -0.00644 2.90406 D119 -2.87272 -0.00011 0.00000 -0.00211 -0.00216 -2.87488 D120 0.01219 0.00002 0.00000 -0.00283 -0.00287 0.00931 D121 -0.78708 -0.00008 0.00000 -0.00154 -0.00145 -0.78853 D122 2.09783 0.00004 0.00000 -0.00226 -0.00217 2.09567 D123 2.54762 -0.00020 0.00000 -0.00970 -0.00974 2.53788 D124 -1.40796 -0.00021 0.00000 -0.00396 -0.00391 -1.41187 D125 2.14623 -0.00033 0.00000 -0.02335 -0.02335 2.12288 D126 0.25567 -0.00033 0.00000 -0.02894 -0.02894 0.22673 D127 -1.80169 -0.00029 0.00000 -0.02998 -0.03004 -1.83173 D128 0.38996 -0.00005 0.00000 0.00241 0.00240 0.39236 D129 2.71756 -0.00007 0.00000 0.00815 0.00823 2.72579 D130 -0.01143 -0.00019 0.00000 -0.01124 -0.01121 -0.02264 D131 -1.90199 -0.00019 0.00000 -0.01683 -0.01680 -1.91879 D132 2.32384 -0.00014 0.00000 -0.01788 -0.01790 2.30594 D133 -0.76373 0.00015 0.00000 0.00222 0.00212 -0.76162 D134 -1.82681 0.00017 0.00000 -0.00512 -0.00504 -1.83185 D135 -1.78208 0.00003 0.00000 0.01233 0.01236 -1.76972 D136 -2.23651 0.00047 0.00000 0.01833 0.01857 -2.21794 D137 -2.20632 -0.00001 0.00000 -0.01299 -0.01289 -2.21921 D138 0.08084 0.00016 0.00000 0.00727 0.00729 0.08813 D139 2.85890 -0.00001 0.00000 -0.01289 -0.01296 2.84594 D140 2.37788 -0.00012 0.00000 -0.00838 -0.00852 2.36936 D141 1.31480 -0.00010 0.00000 -0.01572 -0.01568 1.29913 D142 1.35953 -0.00025 0.00000 0.00173 0.00172 1.36125 D143 0.90511 0.00019 0.00000 0.00773 0.00793 0.91303 D144 0.93529 -0.00028 0.00000 -0.02359 -0.02353 0.91177 D145 -3.06073 -0.00011 0.00000 -0.00333 -0.00335 -3.06408 D146 -0.28267 -0.00029 0.00000 -0.02349 -0.02360 -0.30627 D147 -0.14288 -0.00023 0.00000 -0.00931 -0.00931 -0.15219 D148 2.99869 0.00002 0.00000 0.00011 0.00015 2.99884 D149 0.94722 0.00010 0.00000 0.00559 0.00547 0.95269 D150 0.54229 0.00031 0.00000 0.03149 0.03106 0.57335 D151 2.28362 0.00025 0.00000 0.00468 0.00456 2.28817 D152 -1.28279 0.00017 0.00000 0.01352 0.01344 -1.26935 D153 1.33171 -0.00035 0.00000 0.00020 0.00005 1.33176 D154 0.92678 -0.00014 0.00000 0.02610 0.02564 0.95242 D155 2.66811 -0.00020 0.00000 -0.00071 -0.00086 2.66725 D156 -0.89830 -0.00029 0.00000 0.00813 0.00802 -0.89028 D157 0.38986 0.00016 0.00000 0.03084 0.03131 0.42118 D158 -0.01506 0.00037 0.00000 0.05674 0.05690 0.04183 D159 1.72627 0.00031 0.00000 0.02992 0.03039 1.75666 D160 -1.84014 0.00023 0.00000 0.03877 0.03928 -1.80087 D161 -1.32996 -0.00012 0.00000 -0.00114 -0.00114 -1.33109 D162 -1.73488 0.00009 0.00000 0.02476 0.02445 -1.71043 D163 0.00645 0.00004 0.00000 -0.00205 -0.00206 0.00439 D164 2.72322 -0.00005 0.00000 0.00679 0.00683 2.73005 D165 2.20833 -0.00003 0.00000 0.01759 0.01752 2.22585 D166 1.80340 0.00018 0.00000 0.04349 0.04311 1.84651 D167 -2.73845 0.00012 0.00000 0.01668 0.01661 -2.72185 D168 -0.02168 0.00003 0.00000 0.02552 0.02549 0.00381 D169 1.83995 0.00012 0.00000 -0.01157 -0.01167 1.82828 D170 -1.28736 -0.00003 0.00000 -0.01687 -0.01701 -1.30436 D171 0.77139 0.00018 0.00000 -0.00841 -0.00831 0.76308 D172 -2.35591 0.00004 0.00000 -0.01371 -0.01365 -2.36957 D173 1.42090 0.00003 0.00000 -0.01800 -0.01793 1.40297 D174 -1.70640 -0.00012 0.00000 -0.02331 -0.02327 -1.72967 D175 2.23071 0.00001 0.00000 -0.01968 -0.01978 2.21093 D176 -0.89659 -0.00014 0.00000 -0.02499 -0.02513 -0.92172 D177 -0.09323 0.00021 0.00000 -0.00175 -0.00165 -0.09488 D178 3.06266 0.00006 0.00000 -0.00706 -0.00700 3.05566 D179 -2.84142 0.00021 0.00000 -0.01096 -0.01086 -2.85228 D180 0.31446 0.00006 0.00000 -0.01627 -0.01620 0.29826 D181 0.14756 0.00003 0.00000 0.00707 0.00701 0.15457 D182 -3.00683 0.00015 0.00000 0.01190 0.01185 -2.99498 Item Value Threshold Converged? Maximum Force 0.006413 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.078456 0.001800 NO RMS Displacement 0.014733 0.001200 NO Predicted change in Energy=-6.279577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762607 -0.274744 -0.422575 2 6 0 -0.337603 0.137591 -0.100572 3 6 0 -1.990637 2.271817 -0.438950 4 6 0 -2.723093 0.946610 -0.550399 5 1 0 -1.726887 -0.792421 -1.375504 6 1 0 -2.131315 -0.983291 0.306947 7 1 0 -3.196784 0.920520 -1.526120 8 1 0 -3.518275 0.892944 0.180142 9 6 0 0.171554 1.288487 -0.644473 10 1 0 1.232252 1.430257 -0.709914 11 6 0 -0.680070 2.378946 -0.828927 12 1 0 -0.263102 3.343494 -1.042370 13 1 0 -2.600403 3.155806 -0.411674 14 1 0 0.334297 -0.641150 0.207453 15 6 0 -0.817873 3.259546 1.873556 16 6 0 -1.648170 2.040989 1.747869 17 6 0 -0.834992 0.950866 1.920818 18 6 0 0.541460 1.436027 2.168972 19 8 0 0.495988 2.821950 2.004537 20 1 0 -2.700599 2.085249 1.903078 21 1 0 -1.129115 -0.023274 2.234411 22 8 0 -1.109280 4.414884 1.865323 23 8 0 1.544259 0.854988 2.445670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518007 0.000000 3 C 2.556803 2.720652 0.000000 4 C 1.559031 2.558793 1.518251 0.000000 5 H 1.085053 2.102495 3.215005 2.167361 0.000000 6 H 1.081751 2.154031 3.342437 2.193117 1.740872 7 H 2.168716 3.289390 2.112518 1.084940 2.262178 8 H 2.192973 3.281164 2.149010 1.081150 2.910251 9 C 2.496780 1.370997 2.384167 2.916284 2.910097 10 H 3.458146 2.122906 3.341955 3.987996 3.760294 11 C 2.894664 2.381483 1.371549 2.510599 3.384101 12 H 3.965389 3.342207 2.120609 3.469675 4.399935 13 H 3.531387 3.785059 1.074241 2.216945 4.156981 14 H 2.219954 1.073669 3.782662 3.527457 2.603289 15 C 4.319254 3.724842 2.774647 3.854231 5.272678 16 C 3.175932 2.959264 2.225475 2.763180 4.217804 17 C 2.802514 2.234912 2.940907 3.109961 3.834093 18 C 3.866728 2.758535 3.729788 4.276894 4.761795 19 O 4.536699 3.511715 3.529388 4.517420 5.424899 20 H 3.443553 3.659472 2.454373 2.704913 4.469698 21 H 2.743014 2.470731 3.627192 3.352105 3.739038 22 O 5.258701 4.770269 3.267904 4.524271 6.164448 23 O 4.520895 3.246446 4.777439 5.214894 5.292989 6 7 8 9 10 6 H 0.000000 7 H 2.849536 0.000000 8 H 2.336663 1.736504 0.000000 9 C 3.371851 3.501200 3.801485 0.000000 10 H 4.262957 4.532371 4.862963 1.072129 0.000000 11 C 3.834183 2.991142 3.358844 1.395847 2.138025 12 H 4.902238 3.835532 4.253925 2.137826 2.450936 13 H 4.227125 2.567910 2.512624 3.350347 4.213753 14 H 2.491224 4.232330 4.146866 2.115599 2.436927 15 C 4.709677 4.763198 3.969965 3.347314 3.771423 16 C 3.384665 3.791129 2.696863 3.098541 3.835430 17 C 2.833019 4.178560 3.198955 2.776300 3.379951 18 C 4.057581 5.281470 4.553222 2.841491 2.960610 19 O 4.925890 5.451379 4.812877 3.077990 3.138015 20 H 3.505375 3.655433 2.249154 3.920984 4.766976 21 H 2.375111 4.394040 3.281396 3.420589 4.044484 22 O 5.710813 5.298126 4.587718 4.208797 4.585043 23 O 4.632845 6.185216 5.546468 3.408992 3.222731 11 12 13 14 15 11 C 0.000000 12 H 1.072274 0.000000 13 H 2.113124 2.428164 0.000000 14 H 3.350224 4.218569 4.838663 0.000000 15 C 2.845674 2.969418 2.900077 4.395319 0.000000 16 C 2.773321 3.376442 2.610208 3.673817 1.479889 17 C 3.102340 3.851261 3.663189 2.614837 2.309227 18 C 3.371741 3.820795 4.414599 2.864461 2.293531 19 O 3.099659 3.183060 3.941722 3.904961 1.390999 20 H 3.410667 4.024952 2.552295 4.418030 2.219122 21 H 3.918717 4.777279 4.390103 2.575248 3.317227 22 O 3.404152 3.212254 2.998906 5.513251 1.191550 23 O 4.241825 4.650337 5.535016 2.951619 3.418901 16 17 18 19 20 16 C 0.000000 17 C 1.370962 0.000000 18 C 2.310365 1.480399 0.000000 19 O 2.296343 2.297710 1.396384 0.000000 20 H 1.064733 2.183490 3.317098 3.281949 0.000000 21 H 2.183420 1.064799 2.219158 3.284676 2.650512 22 O 2.437124 3.475303 3.419172 2.265768 2.821511 23 O 3.476367 2.438339 1.191542 2.272093 4.452726 21 22 23 21 H 0.000000 22 O 4.453523 0.000000 23 O 2.821862 4.477827 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 -2.397579 0.777412 -0.485350 2 6 0 -1.252867 1.351873 0.329496 3 6 0 -1.251100 -1.368622 0.300377 4 6 0 -2.357172 -0.779462 -0.556700 5 1 0 -3.313381 1.080796 0.011241 6 1 0 -2.418508 1.210563 -1.476373 7 1 0 -3.297663 -1.172766 -0.185374 8 1 0 -2.263007 -1.118663 -1.578933 9 6 0 -0.809479 0.679136 1.438758 10 1 0 -0.256052 1.196521 2.197370 11 6 0 -0.820271 -0.716624 1.427511 12 1 0 -0.281818 -1.254237 2.183033 13 1 0 -1.094394 -2.428253 0.219010 14 1 0 -1.088488 2.410272 0.255085 15 6 0 1.465301 -1.135982 -0.215098 16 6 0 0.353611 -0.691577 -1.084995 17 6 0 0.337247 0.679280 -1.089654 18 6 0 1.441798 1.157393 -0.227705 19 8 0 1.994787 0.016157 0.356825 20 1 0 -0.039191 -1.338715 -1.833711 21 1 0 -0.073783 1.311560 -1.841367 22 8 0 1.891137 -2.222723 0.024591 23 8 0 1.847745 2.254811 -0.002643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2371104 0.8961938 0.6734775 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 825.0144826723 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) = -605.610221427 A.U. after 13 cycles Convg = 0.6610D-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 0.000327280 -0.000083647 0.000606034 2 6 -0.000488812 0.000660329 -0.000430359 3 6 -0.000160321 -0.000029216 -0.000003344 4 6 -0.000383303 0.000118644 -0.000161178 5 1 -0.000114837 -0.000230368 0.000165007 6 1 0.000065212 0.000135415 0.000126130 7 1 0.000574843 0.000125732 -0.000259665 8 1 -0.000542024 -0.000186623 -0.000079341 9 6 0.000146265 -0.000116869 0.000194938 10 1 0.000026433 -0.000014674 -0.000000881 11 6 -0.000103989 0.000090344 0.000152784 12 1 -0.000070930 -0.000045415 -0.000132655 13 1 -0.000040341 -0.000143618 0.000055864 14 1 0.000173225 -0.000055225 -0.000073075 15 6 -0.000631721 0.000553894 0.000055898 16 6 0.000668385 -0.000604257 -0.000500318 17 6 -0.000148713 -0.000069273 -0.000137591 18 6 -0.000749929 0.000929714 -0.000010793 19 8 0.002161327 -0.001767851 0.000653283 20 1 -0.000078319 0.000085267 0.000149475 21 1 -0.000227737 -0.000411364 -0.000047708 22 8 -0.000615179 0.000830014 -0.000143174 23 8 0.000213186 0.000229046 -0.000179330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161327 RMS 0.000475254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001747552 RMS 0.000161533 Search for a saddle point. Step number 73 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 28 33 34 38 39 41 42 43 46 47 62 63 66 67 72 73 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 0 0 0 0 Eigenvalues --- -0.02971 0.00022 0.00188 0.00495 0.00572 Eigenvalues --- 0.00620 0.00789 0.00817 0.00906 0.01096 Eigenvalues --- 0.01225 0.01313 0.01536 0.01608 0.01828 Eigenvalues --- 0.01967 0.02046 0.02262 0.02386 0.02608 Eigenvalues --- 0.02635 0.02793 0.03168 0.03220 0.03540 Eigenvalues --- 0.03595 0.03857 0.03935 0.05219 0.06278 Eigenvalues --- 0.06598 0.06850 0.06946 0.08742 0.10086 Eigenvalues --- 0.11903 0.12810 0.14036 0.14791 0.16846 Eigenvalues --- 0.19342 0.20660 0.22682 0.23200 0.25541 Eigenvalues --- 0.26404 0.26717 0.27896 0.28513 0.29427 Eigenvalues --- 0.30000 0.30135 0.32167 0.34660 0.37611 Eigenvalues --- 0.39890 0.40220 0.40499 0.40597 0.40675 Eigenvalues --- 0.42582 0.85819 0.95325 Eigenvectors required to have negative eigenvalues: R8 R13 R14 R24 R25 1 -0.32671 -0.31471 -0.23102 -0.22875 -0.21619 R7 R9 R15 R22 R18 1 -0.21057 -0.18149 -0.16744 -0.14010 -0.13695 RFO step: Lambda0=3.333458052D-07 Lambda=-3.55768937D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02207711 RMS(Int)= 0.00071358 Iteration 2 RMS(Cart)= 0.00065406 RMS(Int)= 0.00037590 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00037590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86862 -0.00031 0.00000 -0.00288 -0.00255 2.86607 R2 2.94614 0.00011 0.00000 0.00304 0.00386 2.95000 R3 2.05045 -0.00004 0.00000 -0.00018 -0.00018 2.05027 R4 2.04421 -0.00003 0.00000 -0.00028 -0.00028 2.04393 R5 2.59081 -0.00011 0.00000 -0.00064 -0.00066 2.59015 R6 2.02894 0.00011 0.00000 0.00119 0.00127 2.03021 R7 5.59220 -0.00014 0.00000 -0.01684 -0.01731 5.57489 R8 4.22337 -0.00008 0.00000 -0.00228 -0.00229 4.22108 R9 4.66900 0.00004 0.00000 -0.01414 -0.01416 4.65485 R10 2.86908 -0.00007 0.00000 -0.00091 -0.00107 2.86801 R11 2.59185 -0.00007 0.00000 0.00062 0.00061 2.59246 R12 2.03002 -0.00011 0.00000 -0.00107 -0.00118 2.02884 R13 4.20554 0.00003 0.00000 0.00053 0.00080 4.20633 R14 5.55751 -0.00002 0.00000 0.01248 0.01244 5.56995 R15 4.63809 0.00004 0.00000 -0.00640 -0.00635 4.63174 R16 2.05024 -0.00002 0.00000 -0.00007 -0.00007 2.05017 R17 2.04308 0.00021 0.00000 0.00166 0.00263 2.04571 R18 5.22165 0.00000 0.00000 0.03967 0.03897 5.26063 R19 5.09633 0.00020 0.00000 0.14601 0.14559 5.24192 R20 2.02603 0.00002 0.00000 0.00018 0.00018 2.02621 R21 2.63777 0.00008 0.00000 -0.00022 -0.00014 2.63763 R22 5.24645 -0.00006 0.00000 0.00532 0.00575 5.25220 R23 2.02630 -0.00004 0.00000 -0.00027 -0.00027 2.02603 R24 4.93258 0.00002 0.00000 -0.00363 -0.00340 4.92918 R25 4.94133 -0.00001 0.00000 0.00410 0.00409 4.94542 R26 2.79658 0.00068 0.00000 0.00659 0.00653 2.80312 R27 2.62861 0.00175 0.00000 0.01567 0.01576 2.64437 R28 2.25170 0.00096 0.00000 -0.00066 -0.00066 2.25105 R29 2.59074 -0.00008 0.00000 -0.00266 -0.00296 2.58778 R30 2.01205 0.00012 0.00000 0.00298 0.00294 2.01500 R31 2.79755 0.00014 0.00000 -0.00019 -0.00020 2.79735 R32 2.01218 0.00026 0.00000 0.00270 0.00253 2.01471 R33 2.63878 -0.00102 0.00000 -0.01141 -0.01132 2.62746 R34 2.25169 0.00003 0.00000 0.00141 0.00141 2.25310 A1 1.96376 0.00001 0.00000 -0.00012 -0.00123 1.96253 A2 1.85979 -0.00002 0.00000 0.00385 0.00454 1.86433 A3 1.93352 0.00000 0.00000 -0.00109 -0.00109 1.93244 A4 1.89868 -0.00003 0.00000 -0.00011 -0.00008 1.89860 A5 1.93739 0.00005 0.00000 0.00074 0.00140 1.93879 A6 1.86606 -0.00002 0.00000 -0.00332 -0.00354 1.86253 A7 2.08575 0.00010 0.00000 0.01238 0.01212 2.09787 A8 2.03902 -0.00006 0.00000 -0.00430 -0.00380 2.03521 A9 1.46206 0.00002 0.00000 -0.01484 -0.01541 1.44665 A10 1.65267 -0.00003 0.00000 -0.01563 -0.01609 1.63658 A11 1.45258 -0.00009 0.00000 -0.01542 -0.01565 1.43692 A12 2.08320 -0.00004 0.00000 -0.00455 -0.00470 2.07850 A13 1.44278 0.00003 0.00000 0.00565 0.00590 1.44868 A14 2.15143 0.00009 0.00000 0.00542 0.00557 2.15700 A15 2.17058 0.00000 0.00000 0.00551 0.00547 2.17605 A16 1.45265 -0.00002 0.00000 -0.00057 -0.00057 1.45208 A17 0.80888 0.00005 0.00000 0.00376 0.00373 0.81261 A18 2.10399 -0.00001 0.00000 -0.00781 -0.00785 2.09614 A19 2.03341 0.00002 0.00000 0.00167 0.00183 2.03524 A20 1.42672 -0.00001 0.00000 0.01811 0.01783 1.44455 A21 1.43452 0.00002 0.00000 0.01480 0.01457 1.44909 A22 2.07754 -0.00001 0.00000 0.00180 0.00168 2.07922 A23 1.71172 -0.00003 0.00000 -0.00398 -0.00387 1.70785 A24 1.45831 0.00000 0.00000 -0.00518 -0.00501 1.45330 A25 2.15755 -0.00001 0.00000 -0.00229 -0.00221 2.15534 A26 2.18010 0.00002 0.00000 -0.00496 -0.00500 2.17510 A27 1.44459 0.00000 0.00000 -0.00068 -0.00060 1.44399 A28 0.81462 0.00001 0.00000 -0.00091 -0.00099 0.81364 A29 1.96120 -0.00003 0.00000 0.00237 0.00103 1.96223 A30 1.90062 0.00008 0.00000 -0.00306 -0.00348 1.89715 A31 1.93782 -0.00003 0.00000 0.00043 0.00122 1.93904 A32 1.57321 -0.00010 0.00000 -0.03565 -0.03593 1.53728 A33 1.87302 -0.00002 0.00000 -0.01601 -0.01416 1.85886 A34 1.92682 0.00005 0.00000 0.00681 0.00671 1.93353 A35 1.86019 -0.00004 0.00000 0.00907 0.00826 1.86845 A36 2.75817 0.00001 0.00000 0.00759 0.00326 2.76143 A37 2.09744 0.00002 0.00000 -0.00143 -0.00128 2.09616 A38 2.07332 -0.00005 0.00000 0.00095 0.00078 2.07411 A39 2.08546 0.00003 0.00000 -0.00032 -0.00030 2.08516 A40 2.01658 0.00001 0.00000 0.00318 0.00333 2.01991 A41 1.56670 -0.00001 0.00000 -0.00249 -0.00251 1.56419 A42 2.07647 0.00001 0.00000 -0.00166 -0.00189 2.07458 A43 2.09259 -0.00003 0.00000 0.00224 0.00235 2.09493 A44 2.08494 0.00003 0.00000 0.00120 0.00130 2.08624 A45 1.85344 -0.00033 0.00000 -0.00431 -0.00447 1.84897 A46 2.29240 -0.00029 0.00000 -0.00015 -0.00008 2.29231 A47 2.13729 0.00063 0.00000 0.00452 0.00459 2.14188 A48 1.07138 0.00000 0.00000 0.00232 0.00223 1.07360 A49 0.92480 -0.00002 0.00000 -0.00139 -0.00151 0.92329 A50 1.23469 0.00001 0.00000 0.00093 0.00033 1.23502 A51 1.49020 -0.00003 0.00000 0.00258 0.00244 1.49264 A52 1.91155 0.00003 0.00000 0.00746 0.00772 1.91926 A53 2.15981 0.00002 0.00000 -0.00793 -0.00811 2.15170 A54 0.88437 0.00001 0.00000 -0.01908 -0.01916 0.86521 A55 1.65528 0.00007 0.00000 -0.00354 -0.00344 1.65185 A56 0.84877 -0.00003 0.00000 -0.00366 -0.00364 0.84514 A57 2.23321 0.00005 0.00000 -0.00909 -0.00897 2.22424 A58 1.59154 -0.00002 0.00000 0.01080 0.01071 1.60225 A59 1.32141 0.00002 0.00000 -0.00233 -0.00238 1.31902 A60 0.98591 -0.00001 0.00000 -0.02067 -0.02046 0.96545 A61 2.47989 0.00007 0.00000 -0.02727 -0.02703 2.45287 A62 1.71747 -0.00001 0.00000 0.02363 0.02300 1.74047 A63 0.94839 -0.00001 0.00000 -0.00340 -0.00271 0.94568 A64 1.49399 0.00008 0.00000 -0.00660 -0.00657 1.48742 A65 2.29210 -0.00002 0.00000 0.00752 0.00744 2.29954 A66 1.31011 -0.00002 0.00000 -0.00230 -0.00233 1.30778 A67 1.88729 0.00000 0.00000 0.00056 0.00072 1.88801 A68 2.10361 -0.00003 0.00000 -0.00204 -0.00219 2.10142 A69 2.21549 0.00001 0.00000 0.00162 0.00160 2.21709 A70 1.07602 -0.00002 0.00000 -0.00253 -0.00268 1.07335 A71 1.63478 0.00000 0.00000 0.00936 0.00954 1.64432 A72 0.85851 0.00001 0.00000 -0.00197 -0.00205 0.85646 A73 1.49414 0.00001 0.00000 -0.00289 -0.00303 1.49112 A74 1.93121 0.00002 0.00000 -0.00290 -0.00278 1.92843 A75 2.13968 -0.00004 0.00000 0.00324 0.00314 2.14282 A76 0.80442 0.00000 0.00000 -0.00183 -0.00190 0.80252 A77 1.57258 0.00000 0.00000 -0.00218 -0.00222 1.57036 A78 1.34687 0.00000 0.00000 0.00579 0.00601 1.35288 A79 2.07547 -0.00002 0.00000 -0.00865 -0.00870 2.06677 A80 2.30057 0.00001 0.00000 -0.00706 -0.00718 2.29338 A81 1.46419 -0.00002 0.00000 0.01066 0.01079 1.47498 A82 1.32791 -0.00001 0.00000 -0.00898 -0.00895 1.31896 A83 1.88815 0.00000 0.00000 -0.00070 -0.00067 1.88748 A84 2.21525 0.00001 0.00000 0.00484 0.00480 2.22005 A85 2.10282 0.00000 0.00000 -0.00164 -0.00167 2.10116 A86 1.84965 0.00062 0.00000 0.00657 0.00649 1.85614 A87 2.29377 0.00003 0.00000 -0.00249 -0.00245 2.29133 A88 2.13973 -0.00065 0.00000 -0.00409 -0.00405 2.13568 A89 1.93273 -0.00028 0.00000 -0.00305 -0.00302 1.92970 D1 -0.62932 0.00008 0.00000 0.06290 0.06330 -0.56602 D2 2.92144 0.00010 0.00000 0.05497 0.05504 2.97648 D3 0.73057 0.00010 0.00000 0.05771 0.05785 0.78843 D4 1.14611 0.00012 0.00000 0.06044 0.06059 1.20671 D5 1.54495 0.00016 0.00000 0.06298 0.06325 1.60820 D6 1.45005 0.00004 0.00000 0.06517 0.06541 1.51546 D7 -1.28237 0.00006 0.00000 0.05724 0.05715 -1.22523 D8 2.80995 0.00006 0.00000 0.05998 0.05996 2.86991 D9 -3.05770 0.00008 0.00000 0.06271 0.06270 -2.99500 D10 -2.65886 0.00011 0.00000 0.06524 0.06536 -2.59351 D11 -2.80947 0.00000 0.00000 0.06285 0.06322 -2.74625 D12 0.74129 0.00002 0.00000 0.05492 0.05496 0.79625 D13 -1.44958 0.00003 0.00000 0.05766 0.05777 -1.39180 D14 -1.03403 0.00005 0.00000 0.06039 0.06051 -0.97352 D15 -0.63520 0.00008 0.00000 0.06293 0.06317 -0.57203 D16 0.08383 -0.00012 0.00000 -0.08540 -0.08553 -0.00170 D17 2.15651 -0.00012 0.00000 -0.10588 -0.10473 2.05178 D18 -2.08378 -0.00014 0.00000 -0.09643 -0.09607 -2.17985 D19 -0.79011 -0.00009 0.00000 -0.05259 -0.05230 -0.84241 D20 -1.97270 -0.00009 0.00000 -0.09003 -0.09037 -2.06307 D21 0.09998 -0.00009 0.00000 -0.11051 -0.10956 -0.00959 D22 2.14287 -0.00011 0.00000 -0.10106 -0.10090 2.04197 D23 -2.84665 -0.00006 0.00000 -0.05722 -0.05713 -2.90378 D24 2.26186 -0.00007 0.00000 -0.08635 -0.08682 2.17504 D25 -1.94864 -0.00007 0.00000 -0.10683 -0.10602 -2.05466 D26 0.09425 -0.00009 0.00000 -0.09738 -0.09735 -0.00310 D27 1.38792 -0.00004 0.00000 -0.05354 -0.05358 1.33433 D28 -2.78157 0.00001 0.00000 -0.00920 -0.00967 -2.79125 D29 0.60860 -0.00001 0.00000 -0.00557 -0.00606 0.60255 D30 -0.05952 -0.00002 0.00000 -0.00088 -0.00086 -0.06039 D31 -2.95253 -0.00003 0.00000 0.00276 0.00276 -2.94978 D32 2.13071 -0.00001 0.00000 0.00787 0.00792 2.13863 D33 -0.76230 -0.00002 0.00000 0.01151 0.01154 -0.75076 D34 1.72009 -0.00001 0.00000 -0.00139 -0.00143 1.71866 D35 -1.17292 -0.00003 0.00000 0.00225 0.00219 -1.17073 D36 -1.12447 -0.00006 0.00000 -0.01990 -0.01974 -1.14421 D37 -0.45067 -0.00008 0.00000 -0.02852 -0.02832 -0.47899 D38 -0.16524 -0.00005 0.00000 -0.04214 -0.04179 -0.20703 D39 -1.14344 -0.00006 0.00000 -0.01924 -0.01907 -1.16250 D40 -2.60369 -0.00013 0.00000 -0.01223 -0.01201 -2.61570 D41 0.05377 -0.00011 0.00000 -0.01742 -0.01737 0.03641 D42 0.98566 0.00004 0.00000 -0.00513 -0.00514 0.98051 D43 1.65945 0.00002 0.00000 -0.01375 -0.01372 1.64573 D44 1.94489 0.00004 0.00000 -0.02737 -0.02719 1.91769 D45 0.96669 0.00004 0.00000 -0.00446 -0.00447 0.96222 D46 -0.49356 -0.00003 0.00000 0.00254 0.00259 -0.49098 D47 2.16390 -0.00001 0.00000 -0.00265 -0.00277 2.16113 D48 3.09259 0.00001 0.00000 -0.00528 -0.00527 3.08732 D49 -2.51679 -0.00001 0.00000 -0.01390 -0.01385 -2.53065 D50 -2.23136 0.00002 0.00000 -0.02752 -0.02732 -2.25868 D51 3.07362 0.00001 0.00000 -0.00462 -0.00460 3.06903 D52 1.61337 -0.00006 0.00000 0.00239 0.00246 1.61583 D53 -2.01235 -0.00004 0.00000 -0.00281 -0.00290 -2.01525 D54 -2.63540 0.00009 0.00000 -0.01246 -0.01247 -2.64787 D55 -1.96161 0.00007 0.00000 -0.02109 -0.02105 -1.98266 D56 -1.67617 0.00009 0.00000 -0.03470 -0.03452 -1.71069 D57 -2.65437 0.00009 0.00000 -0.01180 -0.01180 -2.66617 D58 2.16856 0.00002 0.00000 -0.00480 -0.00474 2.16382 D59 -1.45716 0.00004 0.00000 -0.00999 -0.01010 -1.46726 D60 -1.12494 -0.00006 0.00000 -0.01030 -0.00989 -1.13482 D61 -3.07149 -0.00010 0.00000 -0.00214 -0.00178 -3.07327 D62 0.50333 0.00007 0.00000 0.06454 0.06449 0.56782 D63 -1.58548 0.00001 0.00000 0.07733 0.07727 -1.50822 D64 2.67703 0.00005 0.00000 0.07199 0.07197 2.74899 D65 -3.03038 0.00006 0.00000 0.05313 0.05327 -2.97711 D66 1.16399 0.00001 0.00000 0.06593 0.06605 1.23004 D67 -0.85668 0.00004 0.00000 0.06058 0.06075 -0.79593 D68 -0.84837 0.00008 0.00000 0.05700 0.05714 -0.79123 D69 -2.93719 0.00002 0.00000 0.06980 0.06992 -2.86727 D70 1.32532 0.00005 0.00000 0.06445 0.06462 1.38994 D71 -1.67152 0.00007 0.00000 0.05992 0.05999 -1.61153 D72 2.52285 0.00001 0.00000 0.07272 0.07277 2.59562 D73 0.50218 0.00005 0.00000 0.06737 0.06747 0.56964 D74 -0.59471 0.00001 0.00000 -0.00810 -0.00781 -0.60252 D75 2.80544 -0.00004 0.00000 -0.01601 -0.01578 2.78966 D76 2.94875 0.00001 0.00000 0.00369 0.00372 2.95247 D77 0.06571 -0.00003 0.00000 -0.00422 -0.00424 0.06146 D78 1.12586 0.00000 0.00000 0.00803 0.00801 1.13387 D79 -1.75718 -0.00005 0.00000 0.00012 0.00004 -1.75714 D80 0.73943 0.00000 0.00000 0.01218 0.01218 0.75161 D81 -2.14361 -0.00005 0.00000 0.00426 0.00421 -2.13940 D82 1.18049 0.00002 0.00000 0.00481 0.00478 1.18527 D83 -1.70255 -0.00002 0.00000 -0.00310 -0.00319 -1.70574 D84 -0.98120 -0.00001 0.00000 -0.00132 -0.00143 -0.98262 D85 -2.51327 -0.00002 0.00000 -0.01057 -0.00994 -2.52321 D86 0.93211 -0.00001 0.00000 0.00892 0.00904 0.94115 D87 1.16373 -0.00001 0.00000 -0.01710 -0.01713 1.14660 D88 1.73087 -0.00002 0.00000 -0.01724 -0.01726 1.71360 D89 1.18119 -0.00001 0.00000 -0.01581 -0.01583 1.16536 D90 2.60850 -0.00004 0.00000 -0.00509 -0.00503 2.60347 D91 -0.04757 -0.00002 0.00000 -0.00175 -0.00168 -0.04924 D92 -0.96952 0.00000 0.00000 -0.00620 -0.00624 -0.97577 D93 -0.40238 -0.00001 0.00000 -0.00633 -0.00638 -0.40876 D94 -0.95207 0.00000 0.00000 -0.00491 -0.00494 -0.95701 D95 0.47524 -0.00003 0.00000 0.00582 0.00585 0.48110 D96 -2.18082 -0.00001 0.00000 0.00916 0.00921 -2.17161 D97 -3.08338 0.00001 0.00000 -0.00315 -0.00321 -3.08660 D98 -2.51624 0.00000 0.00000 -0.00328 -0.00335 -2.51960 D99 -3.06593 0.00001 0.00000 -0.00186 -0.00192 -3.06784 D100 -1.63862 -0.00001 0.00000 0.00887 0.00888 -1.62973 D101 1.98851 0.00000 0.00000 0.01221 0.01223 2.00074 D102 2.68264 0.00003 0.00000 -0.01360 -0.01370 2.66894 D103 -3.03341 0.00002 0.00000 -0.01373 -0.01383 -3.04724 D104 2.70009 0.00003 0.00000 -0.01230 -0.01240 2.68770 D105 -2.15578 0.00000 0.00000 -0.00158 -0.00160 -2.15738 D106 1.47134 0.00002 0.00000 0.00176 0.00175 1.47309 D107 0.43521 0.00001 0.00000 0.02567 0.02548 0.46070 D108 2.56411 0.00001 0.00000 0.03809 0.03788 2.60199 D109 1.94873 0.00000 0.00000 0.04298 0.04289 1.99163 D110 -0.04559 -0.00002 0.00000 0.03630 0.03613 -0.00946 D111 -2.27876 -0.00003 0.00000 0.03751 0.03732 -2.24144 D112 -2.19434 0.00009 0.00000 0.18849 0.18871 -2.00562 D113 -0.06544 0.00009 0.00000 0.20092 0.20111 0.13567 D114 -0.68082 0.00008 0.00000 0.20580 0.20612 -0.47469 D115 -2.67514 0.00007 0.00000 0.19912 0.19936 -2.47578 D116 1.37488 0.00006 0.00000 0.20034 0.20055 1.57542 D117 0.01987 0.00000 0.00000 -0.01994 -0.02004 -0.00017 D118 2.90406 0.00003 0.00000 -0.01191 -0.01195 2.89211 D119 -2.87488 -0.00002 0.00000 -0.01617 -0.01630 -2.89118 D120 0.00931 0.00001 0.00000 -0.00813 -0.00821 0.00110 D121 -0.78853 0.00000 0.00000 -0.01409 -0.01405 -0.80258 D122 2.09567 0.00003 0.00000 -0.00606 -0.00596 2.08970 D123 2.53788 0.00002 0.00000 0.00524 0.00532 2.54320 D124 -1.41187 0.00003 0.00000 0.00606 0.00611 -1.40576 D125 2.12288 -0.00001 0.00000 0.01540 0.01547 2.13835 D126 0.22673 0.00000 0.00000 0.01604 0.01609 0.24282 D127 -1.83173 -0.00001 0.00000 0.01529 0.01530 -1.81643 D128 0.39236 -0.00001 0.00000 0.00605 0.00609 0.39844 D129 2.72579 -0.00001 0.00000 0.00687 0.00687 2.73266 D130 -0.02264 -0.00004 0.00000 0.01621 0.01623 -0.00641 D131 -1.91879 -0.00004 0.00000 0.01685 0.01685 -1.90194 D132 2.30594 -0.00004 0.00000 0.01610 0.01606 2.32199 D133 -0.76162 -0.00005 0.00000 -0.00086 -0.00108 -0.76270 D134 -1.83185 -0.00007 0.00000 -0.00134 -0.00142 -1.83327 D135 -1.76972 -0.00005 0.00000 -0.00496 -0.00502 -1.77474 D136 -2.21794 -0.00013 0.00000 -0.00602 -0.00504 -2.22298 D137 -2.21921 -0.00005 0.00000 -0.00032 -0.00031 -2.21952 D138 0.08813 -0.00004 0.00000 0.00538 0.00535 0.09347 D139 2.84594 -0.00009 0.00000 0.00617 0.00613 2.85207 D140 2.36936 0.00000 0.00000 0.00483 0.00454 2.37390 D141 1.29913 -0.00002 0.00000 0.00435 0.00420 1.30333 D142 1.36125 0.00000 0.00000 0.00073 0.00060 1.36186 D143 0.91303 -0.00008 0.00000 -0.00033 0.00058 0.91361 D144 0.91177 0.00000 0.00000 0.00537 0.00531 0.91708 D145 -3.06408 0.00001 0.00000 0.01106 0.01097 -3.05311 D146 -0.30627 -0.00004 0.00000 0.01186 0.01175 -0.29452 D147 -0.15219 0.00007 0.00000 -0.00590 -0.00583 -0.15802 D148 2.99884 0.00004 0.00000 -0.01093 -0.01082 2.98802 D149 0.95269 0.00000 0.00000 -0.01359 -0.01366 0.93903 D150 0.57335 0.00003 0.00000 -0.01935 -0.01932 0.55403 D151 2.28817 0.00001 0.00000 -0.00816 -0.00801 2.28016 D152 -1.26935 0.00002 0.00000 -0.00241 -0.00231 -1.27167 D153 1.33176 0.00004 0.00000 -0.02330 -0.02366 1.30810 D154 0.95242 0.00007 0.00000 -0.02906 -0.02932 0.92310 D155 2.66725 0.00004 0.00000 -0.01787 -0.01802 2.64923 D156 -0.89028 0.00006 0.00000 -0.01212 -0.01232 -0.90260 D157 0.42118 0.00005 0.00000 -0.01379 -0.01389 0.40728 D158 0.04183 0.00008 0.00000 -0.01955 -0.01955 0.02228 D159 1.75666 0.00006 0.00000 -0.00836 -0.00825 1.74841 D160 -1.80087 0.00007 0.00000 -0.00261 -0.00255 -1.80342 D161 -1.33109 -0.00005 0.00000 -0.00866 -0.00891 -1.34000 D162 -1.71043 -0.00002 0.00000 -0.01442 -0.01456 -1.72500 D163 0.00439 -0.00005 0.00000 -0.00323 -0.00326 0.00113 D164 2.73005 -0.00003 0.00000 0.00252 0.00244 2.73249 D165 2.22585 0.00001 0.00000 -0.00846 -0.00866 2.21719 D166 1.84651 0.00004 0.00000 -0.01422 -0.01432 1.83220 D167 -2.72185 0.00002 0.00000 -0.00303 -0.00301 -2.72486 D168 0.00381 0.00003 0.00000 0.00272 0.00269 0.00650 D169 1.82828 -0.00002 0.00000 -0.00536 -0.00539 1.82289 D170 -1.30436 0.00003 0.00000 -0.00437 -0.00445 -1.30881 D171 0.76308 0.00001 0.00000 -0.00673 -0.00660 0.75648 D172 -2.36957 0.00005 0.00000 -0.00574 -0.00565 -2.37522 D173 1.40297 0.00000 0.00000 -0.00147 -0.00142 1.40155 D174 -1.72967 0.00005 0.00000 -0.00047 -0.00047 -1.73015 D175 2.21093 0.00000 0.00000 -0.00522 -0.00523 2.20569 D176 -0.92172 0.00005 0.00000 -0.00422 -0.00429 -0.92600 D177 -0.09488 -0.00001 0.00000 -0.00130 -0.00126 -0.09614 D178 3.05566 0.00004 0.00000 -0.00030 -0.00031 3.05535 D179 -2.85228 -0.00002 0.00000 -0.00842 -0.00831 -2.86059 D180 0.29826 0.00003 0.00000 -0.00742 -0.00736 0.29090 D181 0.15457 -0.00005 0.00000 0.00465 0.00460 0.15917 D182 -2.99498 -0.00009 0.00000 0.00377 0.00376 -2.99122 Item Value Threshold Converged? Maximum Force 0.001748 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.154178 0.001800 NO RMS Displacement 0.022145 0.001200 NO Predicted change in Energy=-2.574821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774534 -0.272467 -0.391936 2 6 0 -0.343019 0.140829 -0.108728 3 6 0 -1.994411 2.276670 -0.432443 4 6 0 -2.722841 0.953333 -0.579222 5 1 0 -1.759317 -0.846224 -1.312642 6 1 0 -2.141850 -0.934077 0.380863 7 1 0 -3.123589 0.932240 -1.587176 8 1 0 -3.565349 0.901381 0.098555 9 6 0 0.163650 1.290874 -0.655868 10 1 0 1.224274 1.427097 -0.734500 11 6 0 -0.683716 2.387470 -0.822093 12 1 0 -0.264744 3.352755 -1.027395 13 1 0 -2.604180 3.159415 -0.392482 14 1 0 0.333859 -0.639705 0.185913 15 6 0 -0.821824 3.255188 1.882098 16 6 0 -1.642406 2.026444 1.751154 17 6 0 -0.820732 0.944060 1.920073 18 6 0 0.551723 1.441121 2.166169 19 8 0 0.502839 2.821309 2.005277 20 1 0 -2.696772 2.062636 1.906004 21 1 0 -1.102238 -0.037109 2.227823 22 8 0 -1.125266 4.407079 1.887791 23 8 0 1.559447 0.865772 2.440067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516659 0.000000 3 C 2.558923 2.719137 0.000000 4 C 1.561073 2.558336 1.517687 0.000000 5 H 1.084955 2.104657 3.253073 2.169029 0.000000 6 H 1.081604 2.151956 3.315434 2.195821 1.738393 7 H 2.167919 3.247108 2.101415 1.084903 2.258216 8 H 2.196707 3.317351 2.154350 1.082544 2.882247 9 C 2.504047 1.370649 2.383053 2.907170 2.948956 10 H 3.463916 2.121905 3.342596 3.978477 3.795267 11 C 2.906920 2.381672 1.371869 2.504748 3.443012 12 H 3.978129 3.341638 2.122186 3.464149 4.466155 13 H 3.530740 3.782225 1.073617 2.217148 4.195906 14 H 2.216775 1.074342 3.782651 3.530810 2.582577 15 C 4.303863 3.727181 2.773005 3.869173 5.282692 16 C 3.145677 2.950104 2.225896 2.783803 4.201516 17 C 2.781198 2.233702 2.947491 3.140793 3.812677 18 C 3.858984 2.768841 3.732790 4.300916 4.761825 19 O 4.528190 3.517025 3.532048 4.535854 5.438449 20 H 3.403492 3.645908 2.451011 2.721687 4.438464 21 H 2.714869 2.463239 3.636834 3.389223 3.690706 22 O 5.245651 4.774819 3.267651 4.535059 6.184011 23 O 4.520094 3.262096 4.782452 5.240397 5.294142 6 7 8 9 10 6 H 0.000000 7 H 2.884463 0.000000 8 H 2.339862 1.742926 0.000000 9 C 3.367573 3.435389 3.824434 0.000000 10 H 4.260278 4.458234 4.889872 1.072223 0.000000 11 C 3.821771 2.942112 3.370439 1.395773 2.137853 12 H 4.887090 3.787512 4.262745 2.138436 2.451759 13 H 4.191478 2.580191 2.502734 3.349881 4.216036 14 H 2.500760 4.191516 4.193615 2.112984 2.431392 15 C 4.641779 4.767607 4.030926 3.357226 3.791440 16 C 3.300277 3.812563 2.773907 3.097847 3.841295 17 C 2.764402 4.195723 3.294340 2.779345 3.385577 18 C 4.010514 5.277734 4.638602 2.852555 2.977650 19 O 4.871963 5.442911 4.885884 3.088523 3.157637 20 H 3.407973 3.696251 2.317285 3.916736 4.769777 21 H 2.301436 4.424898 3.388431 3.417848 4.041276 22 O 5.642005 5.305017 4.630906 4.224008 4.612705 23 O 4.602105 6.176887 5.634490 3.422539 3.241188 11 12 13 14 15 11 C 0.000000 12 H 1.072130 0.000000 13 H 2.113918 2.431760 0.000000 14 H 3.348929 4.215469 4.837347 0.000000 15 C 2.843354 2.963952 2.891312 4.402595 0.000000 16 C 2.769662 3.373038 2.608411 3.669326 1.483345 17 C 3.101884 3.846882 3.665569 2.617003 2.311440 18 C 3.369213 3.810487 4.411231 2.880749 2.293069 19 O 3.096797 3.173124 3.939179 3.913727 1.399341 20 H 3.405940 4.022934 2.548438 4.409772 2.222202 21 H 3.918639 4.773785 4.397681 2.568053 3.322255 22 O 3.408411 3.217205 2.990569 5.522270 1.191203 23 O 4.241348 4.640695 5.533527 2.974850 3.419223 16 17 18 19 20 16 C 0.000000 17 C 1.369394 0.000000 18 C 2.308472 1.480292 0.000000 19 O 2.301839 2.298513 1.390393 0.000000 20 H 1.066291 2.184248 3.317633 3.289825 0.000000 21 H 2.185692 1.066137 2.219133 3.285780 2.656132 22 O 2.439985 3.476534 3.418581 2.275785 2.822477 23 O 3.474712 2.437575 1.192289 2.264860 4.453438 21 22 23 21 H 0.000000 22 O 4.457237 0.000000 23 O 2.818653 4.478119 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 -2.375175 0.790967 -0.516685 2 6 0 -1.249564 1.357487 0.327300 3 6 0 -1.259301 -1.361512 0.301695 4 6 0 -2.382101 -0.770028 -0.530676 5 1 0 -3.303543 1.140479 -0.077251 6 1 0 -2.337523 1.188924 -1.521712 7 1 0 -3.309747 -1.117701 -0.088397 8 1 0 -2.351011 -1.150797 -1.543568 9 6 0 -0.816320 0.684653 1.440078 10 1 0 -0.270797 1.203314 2.203660 11 6 0 -0.821082 -0.711053 1.427258 12 1 0 -0.280379 -1.248324 2.181210 13 1 0 -1.103359 -2.420268 0.215832 14 1 0 -1.083883 2.416839 0.259974 15 6 0 1.455986 -1.147249 -0.218755 16 6 0 0.344591 -0.683876 -1.085011 17 6 0 0.345324 0.685517 -1.084867 18 6 0 1.456097 1.145818 -0.221403 19 8 0 1.996983 0.005372 0.361710 20 1 0 -0.058774 -1.325736 -1.834870 21 1 0 -0.061245 1.330391 -1.830178 22 8 0 1.874453 -2.239337 0.007504 23 8 0 1.874753 2.238782 0.005998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370500 0.8940561 0.6721887 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 824.5763685050 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) = -605.610298659 A.U. after 13 cycles Convg = 0.4160D-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 -0.000627369 0.000150026 -0.000200939 2 6 0.000856237 -0.000412199 0.000307602 3 6 0.001208690 0.000180952 0.000101492 4 6 0.000559159 -0.000065049 -0.000042087 5 1 -0.000126291 0.000043775 -0.000084219 6 1 0.000042990 0.000045805 0.000084197 7 1 -0.000689779 -0.000401752 0.000264502 8 1 0.000419533 0.000155662 -0.000594674 9 6 -0.000057379 0.000146235 0.000133248 10 1 -0.000040984 -0.000120853 0.000066155 11 6 -0.000878305 -0.000029722 -0.000060837 12 1 -0.000006402 0.000054511 0.000013124 13 1 -0.000233702 0.000259614 -0.000053909 14 1 -0.000223553 0.000093152 0.000034409 15 6 0.001016780 -0.002548610 0.000636899 16 6 -0.001207463 0.001556220 -0.000073858 17 6 0.000957289 -0.001102907 -0.000086329 18 6 0.001682601 -0.001977362 0.000257556 19 8 -0.003980472 0.003621560 -0.000193606 20 1 0.000923741 -0.000079004 0.000211751 21 1 -0.000126027 0.001054089 -0.000058111 22 8 0.000843922 -0.000054582 -0.000442693 23 8 -0.000313214 -0.000569562 -0.000219672 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980472 RMS 0.000922997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002949804 RMS 0.000290532 Search for a saddle point. Step number 74 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 19 21 22 29 31 32 35 36 37 38 47 48 49 56 57 58 59 60 61 63 64 66 67 68 69 70 71 73 74 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 0 0 0 0 0 Eigenvalues --- -0.02895 0.00045 0.00111 0.00467 0.00509 Eigenvalues --- 0.00712 0.00790 0.00801 0.00899 0.01110 Eigenvalues --- 0.01224 0.01313 0.01538 0.01602 0.01792 Eigenvalues --- 0.01981 0.02043 0.02281 0.02401 0.02601 Eigenvalues --- 0.02650 0.02797 0.03187 0.03218 0.03536 Eigenvalues --- 0.03597 0.03843 0.03950 0.05194 0.06288 Eigenvalues --- 0.06515 0.06846 0.06964 0.08772 0.10030 Eigenvalues --- 0.11909 0.12867 0.14018 0.14874 0.16833 Eigenvalues --- 0.19216 0.20638 0.22961 0.23291 0.25556 Eigenvalues --- 0.26422 0.26728 0.27933 0.28522 0.29818 Eigenvalues --- 0.30014 0.30275 0.32237 0.34765 0.37626 Eigenvalues --- 0.39890 0.40220 0.40500 0.40598 0.40675 Eigenvalues --- 0.42603 0.86099 0.95599 Eigenvectors required to have negative eigenvalues: R8 R13 R14 R24 R7 1 -0.32339 -0.31959 -0.23371 -0.23032 -0.21081 R25 R9 R15 R18 R22 1 -0.21055 -0.18199 -0.16963 -0.14231 -0.13626 RFO step: Lambda0=1.194994738D-07 Lambda=-1.37606087D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00477440 RMS(Int)= 0.00005358 Iteration 2 RMS(Cart)= 0.00002968 RMS(Int)= 0.00002470 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86607 0.00043 0.00000 0.00193 0.00196 2.86803 R2 2.95000 -0.00031 0.00000 -0.00179 -0.00176 2.94824 R3 2.05027 0.00005 0.00000 0.00005 0.00005 2.05032 R4 2.04393 0.00002 0.00000 0.00012 0.00012 2.04406 R5 2.59015 -0.00008 0.00000 0.00021 0.00022 2.59037 R6 2.03021 -0.00010 0.00000 -0.00062 -0.00061 2.02960 R7 5.57489 0.00021 0.00000 0.00090 0.00084 5.57573 R8 4.22108 -0.00005 0.00000 -0.00458 -0.00460 4.21649 R9 4.65485 -0.00021 0.00000 -0.00435 -0.00435 4.65050 R10 2.86801 0.00030 0.00000 0.00004 0.00007 2.86809 R11 2.59246 -0.00058 0.00000 -0.00210 -0.00209 2.59037 R12 2.02884 0.00032 0.00000 0.00076 0.00076 2.02960 R13 4.20633 -0.00006 0.00000 0.00917 0.00916 4.21549 R14 5.56995 0.00019 0.00000 0.00526 0.00521 5.57517 R15 4.63174 -0.00012 0.00000 0.01755 0.01755 4.64929 R16 2.05017 0.00002 0.00000 0.00014 0.00014 2.05031 R17 2.04571 -0.00052 0.00000 -0.00175 -0.00172 2.04399 R18 5.26063 0.00008 0.00000 -0.00232 -0.00234 5.25829 R19 5.24192 -0.00008 0.00000 -0.01399 -0.01395 5.22797 R20 2.02621 -0.00006 0.00000 -0.00007 -0.00007 2.02614 R21 2.63763 0.00019 0.00000 0.00075 0.00075 2.63838 R22 5.25220 -0.00006 0.00000 -0.00810 -0.00813 5.24407 R23 2.02603 0.00004 0.00000 0.00011 0.00011 2.02614 R24 4.92918 0.00003 0.00000 0.00887 0.00891 4.93809 R25 4.94542 -0.00017 0.00000 -0.00627 -0.00626 4.93916 R26 2.80312 -0.00142 0.00000 -0.00486 -0.00486 2.79825 R27 2.64437 -0.00295 0.00000 -0.01005 -0.01004 2.63433 R28 2.25105 -0.00027 0.00000 0.00102 0.00102 2.25207 R29 2.58778 0.00053 0.00000 0.00152 0.00151 2.58929 R30 2.01500 -0.00071 0.00000 -0.00227 -0.00223 2.01277 R31 2.79735 -0.00008 0.00000 0.00082 0.00082 2.79817 R32 2.01471 -0.00070 0.00000 -0.00200 -0.00199 2.01272 R33 2.62746 0.00224 0.00000 0.00704 0.00705 2.63452 R34 2.25310 -0.00004 0.00000 -0.00106 -0.00106 2.25204 A1 1.96253 0.00004 0.00000 0.00049 0.00049 1.96303 A2 1.86433 0.00010 0.00000 0.00039 0.00037 1.86470 A3 1.93244 -0.00009 0.00000 -0.00119 -0.00118 1.93126 A4 1.89860 -0.00010 0.00000 -0.00019 -0.00018 1.89842 A5 1.93879 0.00003 0.00000 -0.00016 -0.00017 1.93861 A6 1.86253 0.00003 0.00000 0.00072 0.00072 1.86325 A7 2.09787 -0.00011 0.00000 -0.00108 -0.00108 2.09679 A8 2.03521 0.00005 0.00000 0.00006 0.00006 2.03527 A9 1.44665 -0.00009 0.00000 -0.00224 -0.00224 1.44441 A10 1.63658 -0.00003 0.00000 0.00205 0.00204 1.63862 A11 1.43692 0.00003 0.00000 0.00428 0.00428 1.44120 A12 2.07850 0.00007 0.00000 0.00144 0.00143 2.07993 A13 1.44868 -0.00005 0.00000 0.00153 0.00153 1.45021 A14 2.15700 -0.00012 0.00000 -0.00229 -0.00230 2.15469 A15 2.17605 0.00005 0.00000 -0.00085 -0.00086 2.17520 A16 1.45208 0.00008 0.00000 -0.00296 -0.00295 1.44913 A17 0.81261 -0.00007 0.00000 -0.00098 -0.00098 0.81163 A18 2.09614 0.00008 0.00000 0.00054 0.00054 2.09668 A19 2.03524 -0.00009 0.00000 -0.00009 -0.00009 2.03515 A20 1.44455 -0.00001 0.00000 -0.00012 -0.00012 1.44443 A21 1.44909 0.00000 0.00000 -0.00691 -0.00691 1.44218 A22 2.07922 0.00000 0.00000 0.00079 0.00078 2.08000 A23 1.70785 0.00011 0.00000 0.00116 0.00114 1.70898 A24 1.45330 0.00004 0.00000 -0.00273 -0.00273 1.45057 A25 2.15534 -0.00005 0.00000 -0.00065 -0.00068 2.15466 A26 2.17510 0.00005 0.00000 0.00005 0.00006 2.17516 A27 1.44399 0.00005 0.00000 0.00452 0.00453 1.44852 A28 0.81364 -0.00005 0.00000 -0.00188 -0.00187 0.81176 A29 1.96223 -0.00003 0.00000 0.00080 0.00078 1.96301 A30 1.89715 -0.00018 0.00000 0.00120 0.00109 1.89823 A31 1.93904 0.00006 0.00000 -0.00037 -0.00037 1.93867 A32 1.53728 0.00007 0.00000 -0.00062 -0.00064 1.53664 A33 1.85886 0.00026 0.00000 0.00564 0.00563 1.86449 A34 1.93353 -0.00002 0.00000 -0.00219 -0.00218 1.93135 A35 1.86845 -0.00008 0.00000 -0.00505 -0.00494 1.86351 A36 2.76143 0.00021 0.00000 0.00710 0.00703 2.76846 A37 2.09616 -0.00009 0.00000 -0.00123 -0.00123 2.09494 A38 2.07411 -0.00001 0.00000 0.00082 0.00081 2.07491 A39 2.08516 0.00009 0.00000 0.00048 0.00048 2.08564 A40 2.01991 -0.00006 0.00000 -0.00285 -0.00285 2.01706 A41 1.56419 0.00001 0.00000 0.00181 0.00179 1.56598 A42 2.07458 0.00006 0.00000 0.00030 0.00031 2.07489 A43 2.09493 -0.00006 0.00000 -0.00003 -0.00003 2.09490 A44 2.08624 0.00000 0.00000 -0.00053 -0.00054 2.08570 A45 1.84897 0.00068 0.00000 0.00320 0.00317 1.85214 A46 2.29231 0.00050 0.00000 0.00016 0.00017 2.29248 A47 2.14188 -0.00118 0.00000 -0.00338 -0.00337 2.13851 A48 1.07360 -0.00004 0.00000 -0.00026 -0.00024 1.07337 A49 0.92329 0.00000 0.00000 0.00028 0.00030 0.92359 A50 1.23502 -0.00006 0.00000 0.00083 0.00085 1.23587 A51 1.49264 0.00003 0.00000 -0.00089 -0.00088 1.49176 A52 1.91926 0.00000 0.00000 0.00414 0.00415 1.92342 A53 2.15170 0.00002 0.00000 -0.00403 -0.00405 2.14765 A54 0.86521 -0.00002 0.00000 0.00063 0.00063 0.86584 A55 1.65185 -0.00006 0.00000 -0.00393 -0.00390 1.64794 A56 0.84514 0.00008 0.00000 -0.00030 -0.00030 0.84483 A57 2.22424 0.00000 0.00000 -0.00296 -0.00296 2.22128 A58 1.60225 -0.00003 0.00000 0.00248 0.00248 1.60473 A59 1.31902 0.00003 0.00000 -0.00032 -0.00031 1.31871 A60 0.96545 0.00001 0.00000 -0.00011 -0.00011 0.96534 A61 2.45287 -0.00008 0.00000 -0.00611 -0.00612 2.44675 A62 1.74047 -0.00003 0.00000 0.00581 0.00582 1.74629 A63 0.94568 0.00011 0.00000 -0.00207 -0.00204 0.94365 A64 1.48742 -0.00009 0.00000 -0.00598 -0.00596 1.48146 A65 2.29954 0.00000 0.00000 -0.00296 -0.00299 2.29655 A66 1.30778 0.00008 0.00000 0.00861 0.00862 1.31640 A67 1.88801 0.00003 0.00000 -0.00010 -0.00009 1.88792 A68 2.10142 0.00000 0.00000 0.00156 0.00156 2.10299 A69 2.21709 -0.00003 0.00000 -0.00150 -0.00152 2.21557 A70 1.07335 -0.00003 0.00000 0.00003 0.00004 1.07339 A71 1.64432 0.00002 0.00000 0.00305 0.00304 1.64736 A72 0.85646 -0.00007 0.00000 -0.00007 -0.00006 0.85640 A73 1.49112 -0.00004 0.00000 0.00054 0.00056 1.49167 A74 1.92843 -0.00001 0.00000 -0.00445 -0.00447 1.92397 A75 2.14282 -0.00002 0.00000 0.00406 0.00408 2.14690 A76 0.80252 0.00000 0.00000 0.00151 0.00151 0.80403 A77 1.57036 -0.00006 0.00000 0.00484 0.00483 1.57519 A78 1.35288 0.00006 0.00000 -0.00073 -0.00074 1.35214 A79 2.06677 0.00007 0.00000 0.00117 0.00118 2.06795 A80 2.29338 -0.00006 0.00000 0.00290 0.00285 2.29624 A81 1.47498 0.00002 0.00000 0.00556 0.00556 1.48054 A82 1.31896 0.00010 0.00000 -0.00192 -0.00191 1.31705 A83 1.88748 0.00003 0.00000 0.00053 0.00052 1.88799 A84 2.22005 -0.00012 0.00000 -0.00446 -0.00446 2.21559 A85 2.10116 0.00008 0.00000 0.00195 0.00195 2.10311 A86 1.85614 -0.00126 0.00000 -0.00403 -0.00406 1.85208 A87 2.29133 -0.00011 0.00000 0.00124 0.00126 2.29258 A88 2.13568 0.00136 0.00000 0.00278 0.00279 2.13847 A89 1.92970 0.00054 0.00000 0.00258 0.00256 1.93226 D1 -0.56602 0.00008 0.00000 0.00120 0.00120 -0.56482 D2 2.97648 0.00001 0.00000 -0.00023 -0.00024 2.97624 D3 0.78843 -0.00001 0.00000 0.00190 0.00190 0.79033 D4 1.20671 0.00006 0.00000 -0.00016 -0.00017 1.20653 D5 1.60820 -0.00007 0.00000 0.00087 0.00085 1.60905 D6 1.51546 0.00004 0.00000 0.00150 0.00151 1.51697 D7 -1.22523 -0.00003 0.00000 0.00007 0.00007 -1.22516 D8 2.86991 -0.00005 0.00000 0.00220 0.00220 2.87211 D9 -2.99500 0.00002 0.00000 0.00014 0.00013 -2.99487 D10 -2.59351 -0.00012 0.00000 0.00117 0.00115 -2.59235 D11 -2.74625 0.00008 0.00000 0.00196 0.00196 -2.74429 D12 0.79625 0.00002 0.00000 0.00053 0.00052 0.79677 D13 -1.39180 0.00000 0.00000 0.00266 0.00266 -1.38914 D14 -0.97352 0.00007 0.00000 0.00060 0.00059 -0.97294 D15 -0.57203 -0.00007 0.00000 0.00163 0.00161 -0.57042 D16 -0.00170 0.00001 0.00000 0.00131 0.00131 -0.00039 D17 2.05178 0.00019 0.00000 0.00953 0.00945 2.06123 D18 -2.17985 0.00001 0.00000 0.00389 0.00388 -2.17597 D19 -0.84241 0.00000 0.00000 -0.00250 -0.00250 -0.84490 D20 -2.06307 -0.00007 0.00000 0.00065 0.00067 -2.06240 D21 -0.00959 0.00011 0.00000 0.00888 0.00881 -0.00078 D22 2.04197 -0.00007 0.00000 0.00323 0.00324 2.04521 D23 -2.90378 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0.00012 0.00000 0.00998 0.00997 0.04638 D42 0.98051 -0.00010 0.00000 -0.00244 -0.00243 0.97808 D43 1.64573 0.00000 0.00000 -0.00164 -0.00164 1.64409 D44 1.91769 -0.00010 0.00000 -0.00206 -0.00206 1.91563 D45 0.96222 -0.00008 0.00000 -0.00240 -0.00240 0.95982 D46 -0.49098 0.00000 0.00000 0.00484 0.00484 -0.48614 D47 2.16113 0.00004 0.00000 0.00902 0.00901 2.17013 D48 3.08732 -0.00003 0.00000 0.00025 0.00025 3.08757 D49 -2.53065 0.00006 0.00000 0.00104 0.00104 -2.52961 D50 -2.25868 -0.00003 0.00000 0.00062 0.00061 -2.25807 D51 3.06903 -0.00002 0.00000 0.00028 0.00028 3.06931 D52 1.61583 0.00006 0.00000 0.00752 0.00751 1.62334 D53 -2.01525 0.00010 0.00000 0.01170 0.01168 -2.00356 D54 -2.64787 -0.00014 0.00000 -0.00954 -0.00954 -2.65742 D55 -1.98266 -0.00005 0.00000 -0.00875 -0.00875 -1.99141 D56 -1.71069 -0.00014 0.00000 -0.00916 -0.00918 -1.71987 D57 -2.66617 -0.00013 0.00000 -0.00951 -0.00951 -2.67568 D58 2.16382 -0.00005 0.00000 -0.00227 -0.00228 2.16154 D59 -1.46726 -0.00001 0.00000 0.00191 0.00190 -1.46537 D60 -1.13482 0.00003 0.00000 0.00140 0.00140 -1.13343 D61 -3.07327 0.00005 0.00000 0.00818 0.00820 -3.06508 D62 0.56782 0.00003 0.00000 -0.00237 -0.00238 0.56544 D63 -1.50822 0.00010 0.00000 -0.00787 -0.00776 -1.51598 D64 2.74899 0.00007 0.00000 -0.00395 -0.00395 2.74504 D65 -2.97711 -0.00002 0.00000 0.00109 0.00108 -2.97602 D66 1.23004 0.00006 0.00000 -0.00441 -0.00430 1.22575 D67 -0.79593 0.00003 0.00000 -0.00049 -0.00049 -0.79642 D68 -0.79123 0.00001 0.00000 0.00107 0.00107 -0.79017 D69 -2.86727 0.00009 0.00000 -0.00443 -0.00431 -2.87158 D70 1.38994 0.00005 0.00000 -0.00051 -0.00051 1.38943 D71 -1.61153 0.00006 0.00000 0.00255 0.00256 -1.60896 D72 2.59562 0.00014 0.00000 -0.00295 -0.00281 2.59281 D73 0.56964 0.00011 0.00000 0.00097 0.00099 0.57064 D74 -0.60252 -0.00004 0.00000 0.00179 0.00180 -0.60072 D75 2.78966 -0.00002 0.00000 0.00302 0.00303 2.79269 D76 2.95247 0.00003 0.00000 -0.00155 -0.00155 2.95092 D77 0.06146 0.00004 0.00000 -0.00032 -0.00032 0.06114 D78 1.13387 0.00002 0.00000 -0.00255 -0.00257 1.13131 D79 -1.75714 0.00003 0.00000 -0.00132 -0.00133 -1.75847 D80 0.75161 -0.00005 0.00000 -0.00018 -0.00018 0.75143 D81 -2.13940 -0.00004 0.00000 0.00106 0.00106 -2.13834 D82 1.18527 -0.00001 0.00000 -0.00799 -0.00799 1.17728 D83 -1.70574 0.00000 0.00000 -0.00676 -0.00675 -1.71249 D84 -0.98262 -0.00002 0.00000 0.00110 0.00111 -0.98151 D85 -2.52321 0.00002 0.00000 0.00004 0.00004 -2.52317 D86 0.94115 0.00002 0.00000 0.00802 0.00804 0.94919 D87 1.14660 0.00006 0.00000 -0.00090 -0.00089 1.14571 D88 1.71360 0.00005 0.00000 0.00052 0.00053 1.71413 D89 1.16536 0.00007 0.00000 -0.00132 -0.00131 1.16405 D90 2.60347 0.00008 0.00000 0.00545 0.00546 2.60892 D91 -0.04924 -0.00003 0.00000 0.00198 0.00199 -0.04726 D92 -0.97577 -0.00001 0.00000 -0.00208 -0.00208 -0.97785 D93 -0.40876 -0.00003 0.00000 -0.00067 -0.00066 -0.40943 D94 -0.95701 0.00000 0.00000 -0.00250 -0.00250 -0.95951 D95 0.48110 0.00001 0.00000 0.00426 0.00427 0.48536 D96 -2.17161 -0.00011 0.00000 0.00080 0.00079 -2.17082 D97 -3.08660 -0.00005 0.00000 -0.00108 -0.00107 -3.08767 D98 -2.51960 -0.00006 0.00000 0.00034 0.00035 -2.51925 D99 -3.06784 -0.00004 0.00000 -0.00150 -0.00149 -3.06933 D100 -1.62973 -0.00003 0.00000 0.00527 0.00528 -1.62446 D101 2.00074 -0.00014 0.00000 0.00180 0.00180 2.00255 D102 2.66894 0.00008 0.00000 -0.01016 -0.01016 2.65878 D103 -3.04724 0.00006 0.00000 -0.00874 -0.00874 -3.05598 D104 2.68770 0.00009 0.00000 -0.01058 -0.01057 2.67712 D105 -2.15738 0.00010 0.00000 -0.00381 -0.00381 -2.16119 D106 1.47309 -0.00002 0.00000 -0.00728 -0.00728 1.46581 D107 0.46070 0.00005 0.00000 0.00116 0.00116 0.46185 D108 2.60199 -0.00001 0.00000 -0.00060 -0.00061 2.60139 D109 1.99163 0.00005 0.00000 0.00986 0.00986 2.00149 D110 -0.00946 0.00005 0.00000 0.00902 0.00901 -0.00045 D111 -2.24144 0.00007 0.00000 0.01129 0.01130 -2.23014 D112 -2.00562 -0.00010 0.00000 -0.02309 -0.02315 -2.02878 D113 0.13567 -0.00015 0.00000 -0.02485 -0.02491 0.11076 D114 -0.47469 -0.00009 0.00000 -0.01438 -0.01444 -0.48914 D115 -2.47578 -0.00010 0.00000 -0.01523 -0.01530 -2.49108 D116 1.57542 -0.00007 0.00000 -0.01296 -0.01301 1.56241 D117 -0.00017 0.00001 0.00000 0.00016 0.00016 -0.00001 D118 2.89211 -0.00001 0.00000 -0.00099 -0.00099 2.89112 D119 -2.89118 0.00003 0.00000 0.00004 0.00005 -2.89113 D120 0.00110 0.00001 0.00000 -0.00111 -0.00111 0.00000 D121 -0.80258 0.00000 0.00000 -0.00203 -0.00203 -0.80461 D122 2.08970 -0.00002 0.00000 -0.00319 -0.00318 2.08652 D123 2.54320 0.00000 0.00000 0.00076 0.00075 2.54396 D124 -1.40576 0.00005 0.00000 -0.00091 -0.00091 -1.40667 D125 2.13835 0.00007 0.00000 0.00673 0.00673 2.14508 D126 0.24282 0.00002 0.00000 0.00727 0.00728 0.25010 D127 -1.81643 -0.00009 0.00000 0.00537 0.00538 -1.81105 D128 0.39844 -0.00010 0.00000 0.00005 0.00004 0.39849 D129 2.73266 -0.00005 0.00000 -0.00162 -0.00162 2.73104 D130 -0.00641 -0.00003 0.00000 0.00602 0.00602 -0.00039 D131 -1.90194 -0.00007 0.00000 0.00655 0.00657 -1.89537 D132 2.32199 -0.00019 0.00000 0.00465 0.00467 2.32666 D133 -0.76270 0.00002 0.00000 -0.00416 -0.00417 -0.76687 D134 -1.83327 0.00009 0.00000 -0.00199 -0.00200 -1.83527 D135 -1.77474 0.00002 0.00000 -0.00746 -0.00747 -1.78221 D136 -2.22298 0.00013 0.00000 -0.00896 -0.00895 -2.23193 D137 -2.21952 0.00002 0.00000 -0.00044 -0.00044 -2.21996 D138 0.09347 -0.00001 0.00000 -0.00582 -0.00583 0.08765 D139 2.85207 -0.00002 0.00000 -0.00635 -0.00637 2.84570 D140 2.37390 -0.00012 0.00000 -0.00970 -0.00971 2.36419 D141 1.30333 -0.00005 0.00000 -0.00754 -0.00754 1.29579 D142 1.36186 -0.00012 0.00000 -0.01300 -0.01301 1.34885 D143 0.91361 -0.00001 0.00000 -0.01450 -0.01448 0.89913 D144 0.91708 -0.00012 0.00000 -0.00598 -0.00597 0.91110 D145 -3.05311 -0.00015 0.00000 -0.01137 -0.01136 -3.06448 D146 -0.29452 -0.00016 0.00000 -0.01189 -0.01191 -0.30642 D147 -0.15802 0.00005 0.00000 0.01119 0.01122 -0.14681 D148 2.98802 0.00017 0.00000 0.01613 0.01614 3.00416 D149 0.93903 0.00000 0.00000 -0.00408 -0.00410 0.93494 D150 0.55403 0.00000 0.00000 -0.01298 -0.01302 0.54102 D151 2.28016 0.00004 0.00000 -0.00327 -0.00329 2.27687 D152 -1.27167 0.00003 0.00000 -0.00775 -0.00775 -1.27942 D153 1.30810 -0.00011 0.00000 -0.00490 -0.00493 1.30317 D154 0.92310 -0.00011 0.00000 -0.01380 -0.01385 0.90926 D155 2.64923 -0.00008 0.00000 -0.00408 -0.00412 2.64511 D156 -0.90260 -0.00008 0.00000 -0.00857 -0.00858 -0.91118 D157 0.40728 -0.00009 0.00000 -0.01202 -0.01199 0.39530 D158 0.02228 -0.00009 0.00000 -0.02092 -0.02091 0.00138 D159 1.74841 -0.00006 0.00000 -0.01120 -0.01118 1.73723 D160 -1.80342 -0.00006 0.00000 -0.01569 -0.01564 -1.81905 D161 -1.34000 0.00000 0.00000 -0.00193 -0.00195 -1.34195 D162 -1.72500 0.00000 0.00000 -0.01083 -0.01087 -1.73587 D163 0.00113 0.00004 0.00000 -0.00111 -0.00114 -0.00001 D164 2.73249 0.00003 0.00000 -0.00560 -0.00560 2.72689 D165 2.21719 0.00001 0.00000 -0.00226 -0.00227 2.21493 D166 1.83220 0.00001 0.00000 -0.01116 -0.01119 1.82101 D167 -2.72486 0.00005 0.00000 -0.00144 -0.00146 -2.72632 D168 0.00650 0.00004 0.00000 -0.00593 -0.00592 0.00057 D169 1.82289 0.00014 0.00000 0.01205 0.01202 1.83490 D170 -1.30881 0.00002 0.00000 0.01272 0.01271 -1.29610 D171 0.75648 0.00016 0.00000 0.01030 0.01028 0.76676 D172 -2.37522 0.00005 0.00000 0.01097 0.01097 -2.36424 D173 1.40155 0.00013 0.00000 0.01338 0.01336 1.41491 D174 -1.73015 0.00002 0.00000 0.01405 0.01405 -1.71609 D175 2.20569 0.00013 0.00000 0.01367 0.01364 2.21933 D176 -0.92600 0.00002 0.00000 0.01435 0.01433 -0.91167 D177 -0.09614 0.00018 0.00000 0.00853 0.00852 -0.08762 D178 3.05535 0.00007 0.00000 0.00921 0.00922 3.06456 D179 -2.86059 0.00024 0.00000 0.01441 0.01440 -2.84619 D180 0.29090 0.00013 0.00000 0.01509 0.01509 0.30599 D181 0.15917 -0.00015 0.00000 -0.01237 -0.01238 0.14680 D182 -2.99122 -0.00006 0.00000 -0.01298 -0.01300 -3.00422 Item Value Threshold Converged? Maximum Force 0.002950 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.028711 0.001800 NO RMS Displacement 0.004788 0.001200 NO Predicted change in Energy=-6.954227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777888 -0.270846 -0.392551 2 6 0 -0.344075 0.137268 -0.107893 3 6 0 -1.989333 2.278887 -0.435275 4 6 0 -2.721392 0.957350 -0.580613 5 1 0 -1.764416 -0.844949 -1.313098 6 1 0 -2.147540 -0.930440 0.380947 7 1 0 -3.129485 0.933222 -1.585628 8 1 0 -3.561758 0.909922 0.098700 9 6 0 0.165746 1.286490 -0.654119 10 1 0 1.226904 1.419367 -0.730720 11 6 0 -0.678632 2.385624 -0.822137 12 1 0 -0.256114 3.349773 -1.025805 13 1 0 -2.597059 3.163517 -0.395062 14 1 0 0.329364 -0.645533 0.187435 15 6 0 -0.830726 3.252411 1.885915 16 6 0 -1.643738 2.021898 1.753497 17 6 0 -0.815656 0.942825 1.918743 18 6 0 0.555482 1.445922 2.162520 19 8 0 0.491799 2.830619 2.013703 20 1 0 -2.696903 2.050513 1.909987 21 1 0 -1.095112 -0.036946 2.229160 22 8 0 -1.138914 4.403614 1.884721 23 8 0 1.568447 0.875581 2.424873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517697 0.000000 3 C 2.558843 2.720402 0.000000 4 C 1.560139 2.558835 1.517726 0.000000 5 H 1.084980 2.105857 3.252616 2.168092 0.000000 6 H 1.081667 2.152080 3.315272 2.194916 1.738930 7 H 2.167955 3.252038 2.105724 1.084978 2.258225 8 H 2.194933 3.315593 2.152142 1.081633 2.881524 9 C 2.504282 1.370764 2.382668 2.906768 2.950052 10 H 3.464095 2.121242 3.342192 3.978069 3.796615 11 C 2.906844 2.382683 1.370763 2.504230 3.443337 12 H 3.978152 3.342228 2.121219 3.464027 4.466901 13 H 3.530708 3.783726 1.074019 2.217444 4.195698 14 H 2.217495 1.074019 3.783696 3.530758 2.583657 15 C 4.301380 3.730445 2.770929 3.863377 5.281460 16 C 3.143278 2.950547 2.230741 2.782566 4.199688 17 C 2.782259 2.231270 2.950251 3.143059 3.813276 18 C 3.862680 2.770660 3.730745 4.301324 4.765494 19 O 4.534382 3.529022 3.529577 4.534777 5.446825 20 H 3.396318 3.642547 2.460298 2.720054 4.431874 21 H 2.719239 2.460940 3.641693 3.395326 3.694378 22 O 5.238781 4.775352 3.258843 4.523145 6.177759 23 O 4.522183 3.258490 4.775722 5.238545 5.295340 6 7 8 9 10 6 H 0.000000 7 H 2.881817 0.000000 8 H 2.338077 1.739070 0.000000 9 C 3.367110 3.442536 3.821364 0.000000 10 H 4.259609 4.466020 4.886590 1.072185 0.000000 11 C 3.821175 2.949418 3.367203 1.396173 2.138476 12 H 4.886376 3.795969 4.259656 2.138516 2.452119 13 H 4.191030 2.583629 2.500627 3.350138 4.216328 14 H 2.500735 4.195219 4.191437 2.113693 2.431542 15 C 4.636289 4.765978 4.017454 3.362971 3.800089 16 C 3.294543 3.813452 2.766523 3.100270 3.843822 17 C 2.765475 4.199346 3.294650 2.775044 3.379171 18 C 4.015897 5.281142 4.636628 2.847941 2.970244 19 O 4.876225 5.446925 4.877257 3.099664 3.172360 20 H 3.394973 3.695239 2.308611 3.918307 4.771577 21 H 2.306909 4.430859 3.394077 3.413875 4.034042 22 O 5.633009 5.296160 4.611500 4.226619 4.619888 23 O 4.609546 6.177217 5.633052 3.408315 3.220268 11 12 13 14 15 11 C 0.000000 12 H 1.072187 0.000000 13 H 2.113734 2.431574 0.000000 14 H 3.350105 4.216302 4.838607 0.000000 15 C 2.847455 2.969474 2.886294 4.407336 0.000000 16 C 2.774458 3.378354 2.613125 3.668906 1.480772 17 C 3.100462 3.844066 3.668591 2.613691 2.309868 18 C 3.363667 3.801152 4.407933 2.885528 2.293793 19 O 3.099987 3.172933 3.931159 3.930047 1.394026 20 H 3.413242 4.032915 2.561640 4.403878 2.219855 21 H 3.918254 4.771644 4.402879 2.562841 3.317769 22 O 3.407525 3.218863 2.976817 5.525441 1.191742 23 O 4.227608 4.621453 5.526131 2.975776 3.419916 16 17 18 19 20 16 C 0.000000 17 C 1.370191 0.000000 18 C 2.309896 1.480728 0.000000 19 O 2.298315 2.298308 1.394126 0.000000 20 H 1.065112 2.183149 3.317727 3.284378 0.000000 21 H 2.183137 1.065085 2.219865 3.284454 2.650489 22 O 2.438162 3.476019 3.419955 2.269399 2.822242 23 O 3.476050 2.438163 1.191728 2.269451 4.454075 21 22 23 21 H 0.000000 22 O 4.454114 0.000000 23 O 2.822332 4.479797 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 -2.377697 0.780555 -0.522821 2 6 0 -1.253778 1.360073 0.316448 3 6 0 -1.254152 -1.360329 0.314996 4 6 0 -2.378115 -0.779584 -0.523416 5 1 0 -3.307801 1.129775 -0.086776 6 1 0 -2.340543 1.169874 -1.531312 7 1 0 -3.308122 -1.128450 -0.086887 8 1 0 -2.341714 -1.168202 -1.532168 9 6 0 -0.817291 0.697295 1.434123 10 1 0 -0.272914 1.224764 2.192418 11 6 0 -0.817476 -0.698878 1.433382 12 1 0 -0.273254 -1.227355 2.191090 13 1 0 -1.093720 -2.419433 0.237033 14 1 0 -1.092801 2.419173 0.239582 15 6 0 1.455915 -1.146768 -0.221637 16 6 0 0.345436 -0.685073 -1.085559 17 6 0 0.345381 0.685118 -1.085583 18 6 0 1.455752 1.147025 -0.221711 19 8 0 2.002488 0.000125 0.352126 20 1 0 -0.058433 -1.325250 -1.834910 21 1 0 -0.058954 1.325238 -1.834693 22 8 0 1.869176 -2.239758 0.012533 23 8 0 1.868886 2.240039 0.012503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366760 0.8949246 0.6724837 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 824.6796380218 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) = -605.610368152 A.U. after 12 cycles Convg = 0.5928D-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 0.000012809 -0.000020342 0.000008270 2 6 -0.000001212 0.000030443 -0.000000214 3 6 0.000001798 -0.000004849 0.000002920 4 6 0.000060533 0.000023981 -0.000036235 5 1 0.000001278 -0.000005262 0.000003460 6 1 0.000006247 -0.000007779 0.000001319 7 1 -0.000039287 0.000007808 0.000016880 8 1 -0.000024041 0.000007487 0.000012081 9 6 0.000002866 -0.000021221 0.000009033 10 1 0.000002691 -0.000005890 0.000002079 11 6 -0.000008997 0.000012197 -0.000006715 12 1 0.000000774 0.000000579 -0.000000472 13 1 0.000003191 0.000007175 -0.000003106 14 1 -0.000004260 -0.000006505 0.000002047 15 6 -0.000031749 0.000034655 0.000011477 16 6 -0.000043876 -0.000031347 0.000002230 17 6 -0.000003821 -0.000009332 -0.000020125 18 6 -0.000005554 -0.000001918 0.000006890 19 8 0.000042563 0.000006568 0.000007991 20 1 0.000017585 -0.000009966 -0.000001546 21 1 0.000001417 0.000009995 0.000003301 22 8 -0.000002200 -0.000007339 -0.000015270 23 8 0.000011244 -0.000009137 -0.000006293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060533 RMS 0.000016939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036829 RMS 0.000004355 Search for a saddle point. Step number 75 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 19 21 22 29 31 32 35 36 37 38 47 48 49 56 57 59 60 61 63 64 66 67 68 69 70 71 74 75 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 0 0 0 0 0 0 Eigenvalues --- -0.02832 0.00018 0.00098 0.00469 0.00584 Eigenvalues --- 0.00718 0.00784 0.00803 0.00878 0.01112 Eigenvalues --- 0.01225 0.01312 0.01541 0.01610 0.01773 Eigenvalues --- 0.01981 0.02043 0.02286 0.02402 0.02600 Eigenvalues --- 0.02654 0.02800 0.03189 0.03232 0.03537 Eigenvalues --- 0.03611 0.03842 0.03949 0.05225 0.06296 Eigenvalues --- 0.06586 0.06866 0.06975 0.08796 0.10051 Eigenvalues --- 0.11916 0.12873 0.14035 0.14932 0.16848 Eigenvalues --- 0.19243 0.20660 0.23017 0.23405 0.25598 Eigenvalues --- 0.26454 0.26751 0.27986 0.28570 0.29890 Eigenvalues --- 0.30069 0.30489 0.32335 0.34832 0.37648 Eigenvalues --- 0.39891 0.40220 0.40501 0.40599 0.40676 Eigenvalues --- 0.42678 0.86437 0.95815 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R7 1 -0.32272 -0.31798 -0.23554 -0.23481 -0.20822 R25 R9 R15 R18 R22 1 -0.20494 -0.17980 -0.16953 -0.14421 -0.13199 RFO step: Lambda0=3.189886896D-11 Lambda=-4.11279523D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153505 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86803 -0.00001 0.00000 0.00003 0.00004 2.86807 R2 2.94824 0.00003 0.00000 0.00003 0.00004 2.94827 R3 2.05032 0.00000 0.00000 -0.00001 -0.00001 2.05031 R4 2.04406 0.00000 0.00000 0.00003 0.00003 2.04409 R5 2.59037 -0.00001 0.00000 0.00000 0.00000 2.59037 R6 2.02960 0.00000 0.00000 0.00002 0.00002 2.02962 R7 5.57573 0.00000 0.00000 -0.00175 -0.00176 5.57397 R8 4.21649 0.00000 0.00000 -0.00231 -0.00231 4.21418 R9 4.65050 0.00000 0.00000 -0.00328 -0.00328 4.64722 R10 2.86809 -0.00001 0.00000 -0.00016 -0.00016 2.86793 R11 2.59037 0.00000 0.00000 -0.00007 -0.00007 2.59030 R12 2.02960 0.00000 0.00000 0.00000 0.00001 2.02961 R13 4.21549 0.00000 0.00000 0.00233 0.00233 4.21782 R14 5.57517 0.00000 0.00000 0.00164 0.00163 5.57680 R15 4.64929 0.00000 0.00000 0.00365 0.00365 4.65294 R16 2.05031 0.00000 0.00000 0.00001 0.00001 2.05032 R17 2.04399 0.00002 0.00000 0.00009 0.00010 2.04409 R18 5.25829 0.00000 0.00000 -0.00027 -0.00027 5.25802 R19 5.22797 0.00000 0.00000 -0.00072 -0.00072 5.22725 R20 2.02614 0.00000 0.00000 0.00001 0.00001 2.02615 R21 2.63838 0.00001 0.00000 0.00004 0.00004 2.63843 R22 5.24407 -0.00001 0.00000 -0.00251 -0.00251 5.24156 R23 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R24 4.93809 0.00000 0.00000 0.00244 0.00244 4.94053 R25 4.93916 0.00000 0.00000 -0.00242 -0.00241 4.93674 R26 2.79825 0.00002 0.00000 0.00014 0.00014 2.79839 R27 2.63433 0.00004 0.00000 0.00091 0.00091 2.63524 R28 2.25207 -0.00001 0.00000 -0.00007 -0.00007 2.25200 R29 2.58929 0.00000 0.00000 -0.00012 -0.00012 2.58917 R30 2.01277 -0.00001 0.00000 -0.00005 -0.00005 2.01272 R31 2.79817 0.00001 0.00000 0.00036 0.00036 2.79853 R32 2.01272 -0.00001 0.00000 0.00004 0.00004 2.01276 R33 2.63452 0.00001 0.00000 -0.00047 -0.00047 2.63405 R34 2.25204 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1.83621 D170 -1.29610 0.00000 0.00000 0.00150 0.00150 -1.29460 D171 0.76676 0.00000 0.00000 0.00064 0.00064 0.76740 D172 -2.36424 0.00000 0.00000 0.00082 0.00082 -2.36342 D173 1.41491 0.00000 0.00000 0.00207 0.00207 1.41698 D174 -1.71609 0.00000 0.00000 0.00225 0.00225 -1.71384 D175 2.21933 0.00000 0.00000 0.00196 0.00195 2.22129 D176 -0.91167 0.00000 0.00000 0.00214 0.00214 -0.90953 D177 -0.08762 0.00000 0.00000 0.00047 0.00047 -0.08715 D178 3.06456 0.00000 0.00000 0.00065 0.00066 3.06522 D179 -2.84619 0.00000 0.00000 0.00151 0.00151 -2.84468 D180 0.30599 0.00000 0.00000 0.00169 0.00169 0.30769 D181 0.14680 0.00000 0.00000 -0.00063 -0.00063 0.14616 D182 -3.00422 0.00000 0.00000 -0.00080 -0.00080 -3.00502 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.009563 0.001800 NO RMS Displacement 0.001535 0.001200 NO Predicted change in Energy=-2.051666D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.779297 -0.270383 -0.392055 2 6 0 -0.345066 0.136391 -0.107493 3 6 0 -1.988104 2.279533 -0.435794 4 6 0 -2.721307 0.958769 -0.581517 5 1 0 -1.766162 -0.845450 -1.312001 6 1 0 -2.149860 -0.928824 0.382011 7 1 0 -3.129116 0.934939 -1.586661 8 1 0 -3.562263 0.912470 0.097225 9 6 0 0.166025 1.284962 -0.653905 10 1 0 1.227342 1.416673 -0.730425 11 6 0 -0.677141 2.385045 -0.821979 12 1 0 -0.253512 3.348744 -1.025463 13 1 0 -2.594793 3.164864 -0.395277 14 1 0 0.327410 -0.647344 0.187596 15 6 0 -0.833539 3.252119 1.886870 16 6 0 -1.643964 2.019845 1.754147 17 6 0 -0.813676 0.942383 1.918315 18 6 0 0.556746 1.448282 2.161476 19 8 0 0.490319 2.832751 2.014072 20 1 0 -2.697188 2.045870 1.910516 21 1 0 -1.090932 -0.037825 2.229389 22 8 0 -1.143975 4.402681 1.885923 23 8 0 1.571054 0.879596 2.422326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517716 0.000000 3 C 2.558825 2.720369 0.000000 4 C 1.560158 2.558813 1.517643 0.000000 5 H 1.084977 2.105794 3.253078 2.168206 0.000000 6 H 1.081684 2.152111 3.314894 2.194982 1.738923 7 H 2.168385 3.252161 2.105787 1.084984 2.258953 8 H 2.194881 3.315805 2.151963 1.081684 2.881351 9 C 2.504385 1.370764 2.382649 2.906601 2.950440 10 H 3.464179 2.121234 3.342219 3.977899 3.796907 11 C 2.907041 2.382689 1.370728 2.504137 3.444153 12 H 3.978355 3.342193 2.121257 3.463969 4.467827 13 H 3.530717 3.783614 1.074022 2.217554 4.196383 14 H 2.217276 1.074031 3.783758 3.530695 2.582844 15 C 4.300695 3.731467 2.770146 3.862132 5.281348 16 C 3.141599 2.949616 2.231974 2.782423 4.198347 17 C 2.782272 2.230049 2.951115 3.144596 3.812942 18 C 3.864121 2.771740 3.730020 4.302240 4.766776 19 O 4.535422 3.531184 3.528523 4.534693 5.448269 20 H 3.392549 3.640185 2.462228 2.718934 4.428449 21 H 2.720276 2.459205 3.643936 3.398900 3.694542 22 O 5.237399 4.776316 3.257404 4.520705 6.177113 23 O 4.524163 3.259425 4.774544 5.239628 5.296980 6 7 8 9 10 6 H 0.000000 7 H 2.882399 0.000000 8 H 2.338022 1.738849 0.000000 9 C 3.367090 3.442457 3.821398 0.000000 10 H 4.259621 4.465864 4.886670 1.072193 0.000000 11 C 3.821024 2.949530 3.367097 1.396196 2.138501 12 H 4.886175 3.796116 4.259541 2.138519 2.452116 13 H 4.190516 2.584079 2.500367 3.350080 4.216303 14 H 2.500780 4.195138 4.191747 2.113758 2.431626 15 C 4.634392 4.764915 4.015311 3.365171 3.803462 16 C 3.291404 3.813620 2.766141 3.100778 3.844647 17 C 2.765327 4.200735 3.297270 2.773714 3.377356 18 C 4.017816 5.281821 4.638368 2.847052 2.968802 19 O 4.876845 5.446768 4.877008 3.101438 3.175019 20 H 3.388908 3.694723 2.306724 3.918319 4.772043 21 H 2.308249 4.434265 3.399509 3.412198 4.031186 22 O 5.630143 5.293852 4.607508 4.229303 4.624356 23 O 4.612859 6.177915 5.635434 3.406115 3.216586 11 12 13 14 15 11 C 0.000000 12 H 1.072185 0.000000 13 H 2.113665 2.431572 0.000000 14 H 3.350186 4.216360 4.838588 0.000000 15 C 2.848533 2.971103 2.884064 4.409211 0.000000 16 C 2.775705 3.380171 2.614415 3.668009 1.480845 17 C 3.099859 3.843200 3.669401 2.612413 2.310035 18 C 3.361697 3.798006 4.406340 2.887983 2.293933 19 O 3.099450 3.171483 3.928508 3.933651 1.394507 20 H 3.414990 4.035964 2.565017 4.401142 2.220086 21 H 3.918210 4.771183 4.405416 2.559712 3.317726 22 O 3.409035 3.221782 2.973372 5.527390 1.191707 23 O 4.224484 4.616598 5.524094 2.978626 3.420182 16 17 18 19 20 16 C 0.000000 17 C 1.370129 0.000000 18 C 2.309919 1.480918 0.000000 19 O 2.298596 2.298492 1.393878 0.000000 20 H 1.065087 2.182970 3.317858 3.284830 0.000000 21 H 2.183050 1.065104 2.219903 3.284345 2.650193 22 O 2.438291 3.476177 3.420067 2.269806 2.822700 23 O 3.476057 2.438218 1.191749 2.269245 4.454215 21 22 23 21 H 0.000000 22 O 4.454086 0.000000 23 O 2.822243 4.480093 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 -2.378034 0.778226 -0.525282 2 6 0 -1.254781 1.360873 0.312743 3 6 0 -1.253205 -1.359489 0.318826 4 6 0 -2.377803 -0.781925 -0.520782 5 1 0 -3.308446 1.128617 -0.090844 6 1 0 -2.340482 1.164324 -1.535013 7 1 0 -3.307511 -1.130323 -0.083229 8 1 0 -2.341451 -1.173689 -1.528374 9 6 0 -0.817917 0.701514 1.432292 10 1 0 -0.274112 1.231535 2.189227 11 6 0 -0.816687 -0.694678 1.435237 12 1 0 -0.271848 -1.220575 2.194291 13 1 0 -1.091406 -2.418578 0.243482 14 1 0 -1.095206 2.419998 0.233169 15 6 0 1.455349 -1.147711 -0.222097 16 6 0 0.344946 -0.684978 -1.085687 17 6 0 0.345662 0.685151 -1.085506 18 6 0 1.456507 1.146222 -0.221472 19 8 0 2.003072 -0.000795 0.351690 20 1 0 -0.060156 -1.324643 -1.834773 21 1 0 -0.057500 1.325549 -1.835037 22 8 0 1.867638 -2.240989 0.012266 23 8 0 1.869776 2.239104 0.013227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366073 0.8949233 0.6724599 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 824.6639282750 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) = -605.610367752 A.U. after 10 cycles Convg = 0.8588D-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 0.000011319 0.000025876 -0.000018170 2 6 0.000029624 -0.000036935 0.000011183 3 6 0.000049647 0.000000630 0.000017576 4 6 -0.000067317 0.000003267 0.000032112 5 1 -0.000013130 0.000001905 -0.000001768 6 1 0.000005767 0.000005124 0.000008328 7 1 0.000025146 -0.000025937 -0.000012312 8 1 0.000003831 -0.000002298 -0.000009264 9 6 0.000008759 0.000035687 -0.000016088 10 1 0.000000067 -0.000012887 0.000001382 11 6 -0.000033896 -0.000005681 -0.000014143 12 1 -0.000001516 0.000001926 0.000010406 13 1 -0.000012115 -0.000013200 0.000008169 14 1 0.000020931 0.000013005 -0.000011574 15 6 0.000082658 -0.000156422 -0.000028681 16 6 0.000051794 0.000119852 0.000014096 17 6 0.000001481 -0.000032478 0.000035035 18 6 0.000030811 -0.000072437 0.000001241 19 8 -0.000214489 0.000135712 -0.000037332 20 1 0.000012334 0.000030431 -0.000020628 21 1 -0.000007925 0.000005295 -0.000003054 22 8 0.000033773 0.000001111 0.000028214 23 8 -0.000017555 -0.000021547 0.000005273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214489 RMS 0.000046019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172677 RMS 0.000014449 Search for a saddle point. Step number 76 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 19 21 22 29 31 35 36 38 47 48 49 56 57 59 60 61 63 64 66 67 68 69 70 71 74 75 76 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 0 0 0 0 0 0 0 Eigenvalues --- -0.02690 -0.00002 0.00209 0.00477 0.00559 Eigenvalues --- 0.00707 0.00769 0.00813 0.00862 0.01109 Eigenvalues --- 0.01221 0.01308 0.01539 0.01609 0.01756 Eigenvalues --- 0.01981 0.02041 0.02288 0.02398 0.02595 Eigenvalues --- 0.02652 0.02800 0.03187 0.03235 0.03538 Eigenvalues --- 0.03617 0.03841 0.03943 0.05237 0.06300 Eigenvalues --- 0.06612 0.06876 0.06981 0.08818 0.10064 Eigenvalues --- 0.11919 0.12881 0.14038 0.14950 0.16856 Eigenvalues --- 0.19258 0.20665 0.23038 0.23477 0.25615 Eigenvalues --- 0.26471 0.26762 0.28006 0.28591 0.29910 Eigenvalues --- 0.30084 0.30629 0.32416 0.34899 0.37653 Eigenvalues --- 0.39892 0.40221 0.40501 0.40599 0.40677 Eigenvalues --- 0.42702 0.86756 0.96049 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R24 R7 1 -0.31904 -0.31843 -0.23339 -0.23051 -0.20852 R25 R9 R15 R18 R22 1 -0.20637 -0.18067 -0.15987 -0.13914 -0.13348 RFO step: Lambda0=3.234991268D-11 Lambda=-2.31084891D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.096 Iteration 1 RMS(Cart)= 0.04359358 RMS(Int)= 0.01339698 Iteration 2 RMS(Cart)= 0.00451387 RMS(Int)= 0.00122621 Iteration 3 RMS(Cart)= 0.00013638 RMS(Int)= 0.00121788 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00121788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86807 0.00000 0.00000 -0.00319 -0.00207 2.86600 R2 2.94827 -0.00001 0.00000 -0.00165 0.00087 2.94914 R3 2.05031 0.00000 0.00000 0.00052 0.00052 2.05083 R4 2.04409 0.00000 0.00000 -0.00050 -0.00050 2.04359 R5 2.59037 0.00001 0.00000 0.00048 0.00142 2.59179 R6 2.02962 0.00000 0.00000 0.00007 0.00077 2.03039 R7 5.57397 0.00001 0.00000 0.01151 0.00885 5.58281 R8 4.21418 0.00000 0.00000 0.00140 0.00132 4.21550 R9 4.64722 0.00000 0.00000 0.03136 0.03203 4.67926 R10 2.86793 0.00001 0.00000 -0.00016 -0.00047 2.86746 R11 2.59030 -0.00002 0.00000 0.00689 0.00736 2.59766 R12 2.02961 0.00000 0.00000 0.00084 0.00076 2.03037 R13 4.21782 -0.00001 0.00000 -0.02260 -0.02189 4.19593 R14 5.57680 0.00000 0.00000 -0.02937 -0.03073 5.54607 R15 4.65294 -0.00001 0.00000 -0.04244 -0.04195 4.61098 R16 2.05032 0.00000 0.00000 -0.00007 -0.00007 2.05025 R17 2.04409 -0.00001 0.00000 0.00182 0.00535 2.04944 R18 5.25802 0.00000 0.00000 -0.04405 -0.04637 5.21165 R19 5.22725 0.00000 0.00000 -0.18109 -0.18331 5.04394 R20 2.02615 0.00000 0.00000 -0.00017 -0.00017 2.02598 R21 2.63843 0.00001 0.00000 -0.00441 -0.00319 2.63524 R22 5.24156 0.00001 0.00000 0.01213 0.01351 5.25507 R23 2.02614 0.00000 0.00000 0.00013 0.00013 2.02627 R24 4.94053 -0.00001 0.00000 -0.00960 -0.00900 4.93153 R25 4.93674 0.00000 0.00000 -0.01412 -0.01397 4.92278 R26 2.79839 -0.00010 0.00000 0.00986 0.00944 2.80784 R27 2.63524 -0.00017 0.00000 0.00990 0.01065 2.64589 R28 2.25200 -0.00001 0.00000 -0.00336 -0.00336 2.24864 R29 2.58917 0.00001 0.00000 0.00002 -0.00009 2.58908 R30 2.01272 -0.00001 0.00000 -0.00013 -0.00018 2.01254 R31 2.79853 -0.00005 0.00000 0.00036 0.00022 2.79875 R32 2.01276 -0.00001 0.00000 0.00243 0.00228 2.01504 R33 2.63405 0.00007 0.00000 -0.00551 -0.00479 2.62926 R34 2.25208 0.00000 0.00000 0.00258 0.00258 2.25466 A1 1.96296 0.00001 0.00000 -0.00151 -0.00427 1.95870 A2 1.86460 0.00001 0.00000 -0.00741 -0.00527 1.85932 A3 1.93126 -0.00001 0.00000 0.00646 0.00604 1.93730 A4 1.89855 -0.00001 0.00000 0.00267 0.00259 1.90115 A5 1.93866 0.00000 0.00000 -0.00300 -0.00122 1.93744 A6 1.86322 0.00000 0.00000 0.00280 0.00226 1.86548 A7 2.09691 -0.00001 0.00000 -0.01200 -0.01260 2.08431 A8 2.03490 0.00001 0.00000 0.00441 0.00592 2.04082 A9 1.44379 -0.00001 0.00000 0.03826 0.03658 1.48037 A10 1.63946 -0.00001 0.00000 0.01698 0.01554 1.65501 A11 1.44302 0.00000 0.00000 -0.00456 -0.00505 1.43797 A12 2.08002 0.00000 0.00000 0.00227 0.00174 2.08176 A13 1.45125 0.00000 0.00000 -0.01715 -0.01640 1.43485 A14 2.15464 0.00000 0.00000 0.00549 0.00477 2.15941 A15 2.17519 0.00000 0.00000 -0.01224 -0.01287 2.16233 A16 1.44761 0.00000 0.00000 0.01425 0.01477 1.46238 A17 0.81196 0.00000 0.00000 -0.00389 -0.00363 0.80833 A18 2.09670 0.00000 0.00000 0.01073 0.01106 2.10776 A19 2.03543 0.00000 0.00000 -0.00468 -0.00426 2.03117 A20 1.44500 0.00000 0.00000 -0.03396 -0.03507 1.40993 A21 1.44021 0.00000 0.00000 0.00620 0.00543 1.44563 A22 2.07993 0.00000 0.00000 -0.00221 -0.00262 2.07732 A23 1.70916 0.00000 0.00000 -0.00470 -0.00449 1.70467 A24 1.44951 0.00000 0.00000 0.01720 0.01798 1.46749 A25 2.15461 0.00000 0.00000 -0.00281 -0.00343 2.15117 A26 2.17512 0.00000 0.00000 0.01112 0.01039 2.18550 A27 1.45011 0.00000 0.00000 -0.01498 -0.01459 1.43552 A28 0.81132 0.00000 0.00000 0.00474 0.00485 0.81618 A29 1.96305 -0.00001 0.00000 0.00093 -0.00211 1.96094 A30 1.89879 -0.00001 0.00000 0.01050 0.01112 1.90991 A31 1.93852 0.00001 0.00000 -0.00188 0.00014 1.93866 A32 1.53551 0.00000 0.00000 0.05753 0.05589 1.59140 A33 1.86466 0.00001 0.00000 0.00748 0.01343 1.87810 A34 1.93114 0.00000 0.00000 -0.00925 -0.01006 1.92108 A35 1.86310 0.00000 0.00000 -0.00743 -0.01225 1.85084 A36 2.76951 0.00001 0.00000 -0.02018 -0.02592 2.74360 A37 2.09491 0.00000 0.00000 0.01011 0.01049 2.10540 A38 2.07489 0.00000 0.00000 -0.00329 -0.00385 2.07105 A39 2.08564 0.00001 0.00000 -0.00544 -0.00532 2.08032 A40 2.01638 0.00000 0.00000 0.00549 0.00607 2.02245 A41 1.56644 0.00000 0.00000 0.00386 0.00346 1.56990 A42 2.07488 0.00001 0.00000 0.00158 0.00072 2.07560 A43 2.09502 -0.00001 0.00000 -0.00389 -0.00345 2.09157 A44 2.08568 0.00000 0.00000 0.00158 0.00191 2.08759 A45 1.85196 0.00003 0.00000 -0.00214 -0.00309 1.84887 A46 2.29265 0.00003 0.00000 0.00006 0.00052 2.29318 A47 2.13852 -0.00005 0.00000 0.00198 0.00242 2.14094 A48 1.07348 0.00000 0.00000 -0.00146 -0.00126 1.07222 A49 0.92378 0.00000 0.00000 0.00106 0.00118 0.92496 A50 1.23629 0.00000 0.00000 -0.00259 -0.00307 1.23323 A51 1.49163 0.00000 0.00000 -0.00080 -0.00068 1.49095 A52 1.92509 0.00000 0.00000 -0.02832 -0.02710 1.89799 A53 2.14566 0.00000 0.00000 0.03427 0.03338 2.17904 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Maximum Force 0.000173 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.248456 0.001800 NO RMS Displacement 0.045189 0.001200 NO Predicted change in Energy=-8.488803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.742199 -0.280446 -0.436439 2 6 0 -0.329297 0.154454 -0.097743 3 6 0 -2.007936 2.262890 -0.445983 4 6 0 -2.724593 0.928270 -0.533595 5 1 0 -1.690939 -0.771001 -1.403132 6 1 0 -2.101215 -1.015969 0.270373 7 1 0 -3.243234 0.896162 -1.486006 8 1 0 -3.493650 0.868052 0.228703 9 6 0 0.169295 1.309514 -0.643912 10 1 0 1.227169 1.472361 -0.705492 11 6 0 -0.696983 2.384348 -0.841257 12 1 0 -0.296689 3.352039 -1.071630 13 1 0 -2.630213 3.138582 -0.428027 14 1 0 0.352069 -0.611912 0.222938 15 6 0 -0.781572 3.266991 1.868149 16 6 0 -1.642592 2.063390 1.735039 17 6 0 -0.857218 0.955465 1.916189 18 6 0 0.525877 1.407294 2.192535 19 8 0 0.524448 2.789196 2.030724 20 1 0 -2.693761 2.131362 1.891981 21 1 0 -1.185399 -0.012626 2.219695 22 8 0 -1.041306 4.427742 1.834630 23 8 0 1.508939 0.799932 2.489561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516623 0.000000 3 C 2.557199 2.717463 0.000000 4 C 1.560619 2.554644 1.517395 0.000000 5 H 1.085250 2.101089 3.197048 2.170727 0.000000 6 H 1.081420 2.155247 3.357497 2.194318 1.740388 7 H 2.176948 3.311862 2.115551 1.084945 2.279456 8 H 2.197507 3.260202 2.146653 1.084515 2.932430 9 C 2.494961 1.371517 2.385044 2.920977 2.892306 10 H 3.458594 2.128104 3.340387 3.992745 3.746296 11 C 2.890931 2.379167 1.374624 2.515159 3.355575 12 H 3.960797 3.342764 2.122744 3.472587 4.365007 13 H 3.532477 3.782635 1.074425 2.214844 4.137379 14 H 2.220497 1.074436 3.779096 3.522833 2.615969 15 C 4.337999 3.709066 2.804888 3.874704 5.275757 16 C 3.196686 2.954297 2.220390 2.757884 4.228975 17 C 2.800986 2.230749 2.934854 3.080466 3.833231 18 C 3.860588 2.747054 3.756864 4.269287 4.752690 19 O 4.543928 3.493010 3.581067 4.538177 5.419807 20 H 3.484799 3.668495 2.440027 2.707730 4.504124 21 H 2.727050 2.476155 3.600053 3.291658 3.735716 22 O 5.274091 4.743629 3.289704 4.548434 6.158901 23 O 4.505396 3.238811 4.808958 5.203724 5.278268 6 7 8 9 10 6 H 0.000000 7 H 2.836427 0.000000 8 H 2.343106 1.733126 0.000000 9 C 3.376241 3.539115 3.791241 0.000000 10 H 4.268751 4.574463 4.850159 1.072105 0.000000 11 C 3.843142 3.018906 3.356384 1.394507 2.133662 12 H 4.912919 3.858130 4.252248 2.138222 2.447323 13 H 4.245927 2.554127 2.516371 3.351021 4.211018 14 H 2.486787 4.256874 4.120665 2.115825 2.443763 15 C 4.757950 4.788629 3.974677 3.323599 3.725502 16 C 3.440645 3.781482 2.669137 3.083938 3.813271 17 C 2.853557 4.155901 3.131456 2.780862 3.388962 18 C 4.058143 5.291420 4.505998 2.860445 2.982383 19 O 4.946941 5.490573 4.804496 3.077217 3.116849 20 H 3.589765 3.638467 2.236575 3.911940 4.749194 21 H 2.375978 4.335067 3.172959 3.432710 4.072148 22 O 5.762317 5.324206 4.611332 4.163180 4.509155 23 O 4.610369 6.196575 5.490174 3.445718 3.277182 11 12 13 14 15 11 C 0.000000 12 H 1.072256 0.000000 13 H 2.115894 2.430045 0.000000 14 H 3.348223 4.220155 4.835697 0.000000 15 C 2.850806 2.980712 2.950659 4.363227 0.000000 16 C 2.763058 3.368896 2.609652 3.663655 1.485843 17 C 3.109805 3.871023 3.661265 2.605023 2.313262 18 C 3.413783 3.887599 4.452596 2.826078 2.296327 19 O 3.147073 3.258168 4.014899 3.855560 1.400145 20 H 3.394365 4.002374 2.530014 4.425871 2.224115 21 H 3.918350 4.789948 4.362114 2.590364 3.323033 22 O 3.384433 3.187152 3.050602 5.471486 1.189928 23 O 4.297769 4.738737 5.578009 2.910195 3.423299 16 17 18 19 20 16 C 0.000000 17 C 1.370083 0.000000 18 C 2.311282 1.481037 0.000000 19 O 2.304406 2.298846 1.391344 0.000000 20 H 1.064991 2.180873 3.313710 3.287684 0.000000 21 H 2.180313 1.066311 2.223820 3.287780 2.641825 22 O 2.441643 3.478110 3.421588 2.274834 2.829710 23 O 3.478187 2.439600 1.193116 2.266479 4.448876 21 22 23 21 H 0.000000 22 O 4.459362 0.000000 23 O 2.827107 4.482599 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 -2.390340 0.830333 -0.443729 2 6 0 -1.222632 1.342926 0.377156 3 6 0 -1.288840 -1.370750 0.249952 4 6 0 -2.365572 -0.722236 -0.600086 5 1 0 -3.291500 1.116140 0.089180 6 1 0 -2.428630 1.316608 -1.408892 7 1 0 -3.320732 -1.131640 -0.288377 8 1 0 -2.241781 -1.007672 -1.639015 9 6 0 -0.794559 0.622478 1.462867 10 1 0 -0.223909 1.092105 2.239538 11 6 0 -0.847736 -0.769808 1.404893 12 1 0 -0.336354 -1.350878 2.146902 13 1 0 -1.162849 -2.431367 0.133307 14 1 0 -1.024533 2.398120 0.335515 15 6 0 1.467354 -1.140692 -0.216804 16 6 0 0.349293 -0.687300 -1.084044 17 6 0 0.333880 0.682683 -1.078038 18 6 0 1.450453 1.155547 -0.227666 19 8 0 2.009852 0.019534 0.348862 20 1 0 -0.037381 -1.325142 -1.844207 21 1 0 -0.089233 1.316098 -1.824214 22 8 0 1.879324 -2.229191 0.030945 23 8 0 1.861960 2.253225 -0.005651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366254 0.8931296 0.6715246 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 824.3140840656 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) = -605.609965507 A.U. after 13 cycles Convg = 0.7896D-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 -0.000998911 0.001351432 -0.000639619 2 6 0.001503403 -0.000517533 0.001443706 3 6 0.002220105 0.000886336 0.000720121 4 6 -0.002922724 -0.000751352 0.002276779 5 1 -0.000353894 0.000102004 0.000023248 6 1 0.000090410 0.000306251 0.000459819 7 1 0.001767375 -0.000409413 -0.000948508 8 1 0.001137999 -0.000581252 -0.001229148 9 6 -0.000274233 0.000866110 -0.000362232 10 1 0.000139727 -0.000939031 0.000211190 11 6 -0.002062377 -0.000219438 0.000064997 12 1 -0.000023994 0.000010181 0.000246233 13 1 0.000125309 -0.000152995 -0.000119555 14 1 -0.000219957 0.000162299 -0.000560729 15 6 0.001605018 -0.005587861 -0.001347169 16 6 0.000373471 0.002917317 -0.000471362 17 6 0.001104712 -0.001791683 -0.000337934 18 6 0.001443392 -0.001990778 0.001038928 19 8 -0.004100770 0.003232544 -0.000567962 20 1 -0.000019405 0.000502408 0.000117554 21 1 0.000807385 0.000617083 -0.000002470 22 8 0.000244710 0.001774334 0.000774395 23 8 -0.001586751 0.000213038 -0.000790283 ------------------------------------------------------------------- Cartesian Forces: Max 0.005587861 RMS 0.001398274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003369991 RMS 0.000384550 Search for a saddle point. Step number 77 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 27 28 33 34 43 44 45 46 62 72 73 76 77 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02661 0.00049 0.00222 0.00495 0.00612 Eigenvalues --- 0.00703 0.00786 0.00859 0.00864 0.01121 Eigenvalues --- 0.01223 0.01297 0.01537 0.01607 0.01803 Eigenvalues --- 0.01984 0.02043 0.02269 0.02382 0.02596 Eigenvalues --- 0.02640 0.02773 0.03177 0.03252 0.03541 Eigenvalues --- 0.03591 0.03876 0.03948 0.05226 0.06281 Eigenvalues --- 0.06622 0.06852 0.06982 0.08792 0.10129 Eigenvalues --- 0.11927 0.12841 0.14005 0.14969 0.16815 Eigenvalues --- 0.19435 0.20659 0.23140 0.23554 0.25476 Eigenvalues --- 0.26360 0.26700 0.27831 0.28407 0.29896 Eigenvalues --- 0.30069 0.30838 0.32461 0.34962 0.37527 Eigenvalues --- 0.39890 0.40220 0.40502 0.40598 0.40675 Eigenvalues --- 0.42491 0.86859 0.96116 Eigenvectors required to have negative eigenvalues: R8 R13 R24 R14 R7 1 -0.32225 -0.31817 -0.23412 -0.23307 -0.21006 R25 R9 R15 R18 R22 1 -0.20623 -0.17946 -0.15587 -0.14496 -0.13083 RFO step: Lambda0=1.669056117D-05 Lambda=-5.46027368D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02045031 RMS(Int)= 0.00062231 Iteration 2 RMS(Cart)= 0.00050341 RMS(Int)= 0.00029673 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00029673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86600 0.00043 0.00000 0.00137 0.00152 2.86752 R2 2.94914 -0.00120 0.00000 -0.00352 -0.00304 2.94610 R3 2.05083 -0.00008 0.00000 -0.00043 -0.00043 2.05039 R4 2.04359 0.00006 0.00000 0.00040 0.00040 2.04399 R5 2.59179 -0.00020 0.00000 -0.00214 -0.00197 2.58982 R6 2.03039 -0.00029 0.00000 -0.00143 -0.00129 2.02910 R7 5.58281 0.00002 0.00000 0.00490 0.00455 5.58737 R8 4.21550 -0.00027 0.00000 0.00748 0.00750 4.22300 R9 4.67926 -0.00031 0.00000 -0.00864 -0.00851 4.67075 R10 2.86746 0.00056 0.00000 0.00143 0.00136 2.86882 R11 2.59766 -0.00142 0.00000 -0.00610 -0.00603 2.59163 R12 2.03037 -0.00006 0.00000 -0.00060 -0.00064 2.02973 R13 4.19593 -0.00039 0.00000 0.00851 0.00875 4.20467 R14 5.54607 0.00015 0.00000 0.01342 0.01321 5.55928 R15 4.61098 -0.00015 0.00000 0.01520 0.01531 4.62629 R16 2.05025 0.00000 0.00000 -0.00002 -0.00002 2.05023 R17 2.04944 -0.00116 0.00000 -0.00615 -0.00548 2.04396 R18 5.21165 -0.00014 0.00000 0.02311 0.02271 5.23435 R19 5.04394 0.00002 0.00000 0.09102 0.09033 5.13427 R20 2.02598 -0.00002 0.00000 0.00003 0.00003 2.02601 R21 2.63524 0.00046 0.00000 0.00249 0.00274 2.63798 R22 5.25507 -0.00017 0.00000 -0.00006 0.00028 5.25535 R23 2.02627 -0.00005 0.00000 -0.00008 -0.00008 2.02619 R24 4.93153 -0.00028 0.00000 0.00320 0.00328 4.93481 R25 4.92278 -0.00017 0.00000 0.01867 0.01865 4.94143 R26 2.80784 -0.00252 0.00000 -0.00924 -0.00930 2.79854 R27 2.64589 -0.00337 0.00000 -0.01377 -0.01363 2.63226 R28 2.24864 0.00166 0.00000 0.00321 0.00321 2.25185 R29 2.58908 0.00074 0.00000 0.00085 0.00083 2.58991 R30 2.01254 0.00010 0.00000 0.00017 0.00004 2.01258 R31 2.79875 -0.00123 0.00000 -0.00236 -0.00240 2.79636 R32 2.01504 -0.00058 0.00000 -0.00194 -0.00197 2.01306 R33 2.62926 0.00163 0.00000 0.00677 0.00689 2.63615 R34 2.25466 -0.00161 0.00000 -0.00239 -0.00239 2.25228 A1 1.95870 0.00038 0.00000 0.00521 0.00460 1.96330 A2 1.85932 0.00007 0.00000 0.00206 0.00255 1.86187 A3 1.93730 -0.00023 0.00000 -0.00411 -0.00421 1.93309 A4 1.90115 -0.00035 0.00000 -0.00243 -0.00249 1.89865 A5 1.93744 -0.00005 0.00000 -0.00057 -0.00014 1.93730 A6 1.86548 0.00017 0.00000 -0.00031 -0.00044 1.86504 A7 2.08431 -0.00034 0.00000 0.00523 0.00505 2.08936 A8 2.04082 0.00020 0.00000 -0.00278 -0.00244 2.03839 A9 1.48037 -0.00032 0.00000 -0.01814 -0.01843 1.46194 A10 1.65501 -0.00020 0.00000 -0.01054 -0.01077 1.64424 A11 1.43797 0.00000 0.00000 -0.00088 -0.00093 1.43704 A12 2.08176 0.00013 0.00000 -0.00007 -0.00018 2.08158 A13 1.43485 -0.00009 0.00000 0.00590 0.00605 1.44091 A14 2.15941 -0.00002 0.00000 -0.00252 -0.00263 2.15678 A15 2.16233 0.00029 0.00000 0.00858 0.00842 2.17075 A16 1.46238 0.00012 0.00000 -0.00341 -0.00331 1.45906 A17 0.80833 0.00009 0.00000 0.00095 0.00096 0.80929 A18 2.10776 0.00002 0.00000 -0.00530 -0.00524 2.10252 A19 2.03117 -0.00004 0.00000 0.00101 0.00109 2.03226 A20 1.40993 -0.00012 0.00000 0.01555 0.01532 1.42526 A21 1.44563 -0.00005 0.00000 0.00048 0.00031 1.44594 A22 2.07732 -0.00003 0.00000 0.00164 0.00157 2.07889 A23 1.70467 0.00012 0.00000 0.00255 0.00266 1.70733 A24 1.46749 0.00005 0.00000 -0.00688 -0.00669 1.46080 A25 2.15117 0.00015 0.00000 0.00242 0.00239 2.15356 A26 2.18550 0.00020 0.00000 -0.00378 -0.00395 2.18155 A27 1.43552 0.00000 0.00000 0.00444 0.00444 1.43996 A28 0.81618 0.00016 0.00000 -0.00115 -0.00116 0.81502 A29 1.96094 -0.00009 0.00000 0.00173 0.00110 1.96204 A30 1.90991 -0.00034 0.00000 -0.00980 -0.00954 1.90036 A31 1.93866 -0.00010 0.00000 -0.00138 -0.00101 1.93765 A32 1.59140 0.00003 0.00000 -0.02414 -0.02443 1.56697 A33 1.87810 0.00028 0.00000 -0.00979 -0.00841 1.86969 A34 1.92108 0.00020 0.00000 0.00794 0.00779 1.92888 A35 1.85084 0.00006 0.00000 0.01137 0.01004 1.86088 A36 2.74360 0.00029 0.00000 0.01599 0.01411 2.75771 A37 2.10540 -0.00029 0.00000 -0.00870 -0.00863 2.09678 A38 2.07105 -0.00013 0.00000 0.00208 0.00198 2.07303 A39 2.08032 0.00041 0.00000 0.00631 0.00633 2.08665 A40 2.02245 -0.00008 0.00000 -0.00201 -0.00190 2.02055 A41 1.56990 -0.00012 0.00000 -0.00334 -0.00338 1.56652 A42 2.07560 0.00025 0.00000 0.00106 0.00084 2.07645 A43 2.09157 -0.00019 0.00000 0.00076 0.00087 2.09243 A44 2.08759 -0.00006 0.00000 -0.00187 -0.00178 2.08581 A45 1.84887 0.00065 0.00000 0.00434 0.00418 1.85305 A46 2.29318 0.00051 0.00000 -0.00154 -0.00149 2.29168 A47 2.14094 -0.00115 0.00000 -0.00258 -0.00253 2.13841 A48 1.07222 0.00001 0.00000 -0.00020 -0.00022 1.07200 A49 0.92496 0.00000 0.00000 -0.00098 -0.00101 0.92394 A50 1.23323 -0.00021 0.00000 0.00050 0.00030 1.23352 A51 1.49095 0.00002 0.00000 -0.00045 -0.00048 1.49047 A52 1.89799 -0.00002 0.00000 0.00792 0.00812 1.90612 A53 2.17904 0.00011 0.00000 -0.01126 -0.01140 2.16764 A54 0.89153 0.00000 0.00000 -0.01200 -0.01190 0.87963 A55 1.68159 -0.00010 0.00000 -0.01698 -0.01684 1.66475 A56 0.84901 0.00012 0.00000 -0.00214 -0.00210 0.84690 A57 2.25809 0.00005 0.00000 -0.01832 -0.01825 2.23984 A58 1.57162 -0.00009 0.00000 0.01426 0.01407 1.58569 A59 1.32869 0.00005 0.00000 -0.00346 -0.00345 1.32524 A60 0.99355 0.00010 0.00000 -0.01313 -0.01294 0.98060 A61 2.52387 0.00000 0.00000 -0.03542 -0.03524 2.48863 A62 1.68103 -0.00023 0.00000 0.02833 0.02786 1.70889 A63 0.96093 0.00030 0.00000 -0.00645 -0.00595 0.95498 A64 1.53060 -0.00009 0.00000 -0.02256 -0.02250 1.50810 A65 2.29122 0.00000 0.00000 0.00272 0.00233 2.29355 A66 1.28941 0.00004 0.00000 0.00967 0.00969 1.29910 A67 1.88707 0.00007 0.00000 -0.00016 -0.00003 1.88704 A68 2.10257 -0.00009 0.00000 -0.00094 -0.00111 2.10146 A69 2.21170 0.00002 0.00000 0.00457 0.00458 2.21628 A70 1.07710 -0.00002 0.00000 -0.00161 -0.00163 1.07547 A71 1.62782 0.00004 0.00000 0.00360 0.00380 1.63162 A72 0.85931 -0.00010 0.00000 -0.00162 -0.00163 0.85768 A73 1.49762 -0.00007 0.00000 -0.00406 -0.00405 1.49357 A74 1.96106 -0.00013 0.00000 -0.01941 -0.01931 1.94175 A75 2.10932 0.00020 0.00000 0.01787 0.01772 2.12704 A76 0.80495 -0.00003 0.00000 -0.00196 -0.00196 0.80299 A77 1.55772 -0.00018 0.00000 0.00768 0.00760 1.56532 A78 1.35739 0.00007 0.00000 -0.00644 -0.00617 1.35122 A79 2.08430 0.00007 0.00000 -0.00869 -0.00881 2.07549 A80 2.30058 -0.00020 0.00000 -0.00240 -0.00273 2.29785 A81 1.44176 0.00012 0.00000 0.01343 0.01356 1.45532 A82 1.35065 0.00006 0.00000 -0.01599 -0.01579 1.33486 A83 1.88945 -0.00015 0.00000 -0.00086 -0.00086 1.88860 A84 2.20853 0.00017 0.00000 0.00622 0.00619 2.21472 A85 2.10747 -0.00003 0.00000 -0.00281 -0.00282 2.10466 A86 1.85495 -0.00108 0.00000 -0.00315 -0.00325 1.85170 A87 2.29243 -0.00021 0.00000 0.00080 0.00085 2.29328 A88 2.13578 0.00129 0.00000 0.00233 0.00238 2.13815 A89 1.93199 0.00054 0.00000 0.00005 0.00015 1.93214 D1 -0.66593 0.00021 0.00000 0.04860 0.04887 -0.61707 D2 2.88792 0.00021 0.00000 0.04258 0.04265 2.93057 D3 0.69598 0.00000 0.00000 0.04357 0.04373 0.73971 D4 1.11903 0.00013 0.00000 0.04042 0.04058 1.15961 D5 1.50861 0.00012 0.00000 0.04631 0.04638 1.55499 D6 1.41328 0.00005 0.00000 0.04990 0.05007 1.46335 D7 -1.31606 0.00005 0.00000 0.04387 0.04386 -1.27220 D8 2.77519 -0.00016 0.00000 0.04487 0.04494 2.82013 D9 -3.08495 -0.00003 0.00000 0.04171 0.04179 -3.04316 D10 -2.69536 -0.00004 0.00000 0.04761 0.04758 -2.64778 D11 -2.84525 0.00017 0.00000 0.04858 0.04882 -2.79642 D12 0.70860 0.00016 0.00000 0.04255 0.04261 0.75121 D13 -1.48333 -0.00005 0.00000 0.04355 0.04369 -1.43964 D14 -1.06029 0.00008 0.00000 0.04040 0.04054 -1.01975 D15 -0.67070 0.00007 0.00000 0.04629 0.04633 -0.62437 D16 0.12963 -0.00005 0.00000 -0.06077 -0.06094 0.06869 D17 2.21466 0.00002 0.00000 -0.07853 -0.07708 2.13758 D18 -2.03090 -0.00017 0.00000 -0.07141 -0.07122 -2.10212 D19 -0.75342 0.00000 0.00000 -0.04358 -0.04361 -0.79703 D20 -1.92487 -0.00014 0.00000 -0.06489 -0.06526 -1.99014 D21 0.16016 -0.00007 0.00000 -0.08266 -0.08141 0.07875 D22 2.19778 -0.00026 0.00000 -0.07554 -0.07554 2.12223 D23 -2.80792 -0.00009 0.00000 -0.04770 -0.04793 -2.85586 D24 2.30887 -0.00011 0.00000 -0.06269 -0.06313 2.24573 D25 -1.88929 -0.00004 0.00000 -0.08046 -0.07928 -1.96857 D26 0.14833 -0.00023 0.00000 -0.07333 -0.07341 0.07492 D27 1.42581 -0.00006 0.00000 -0.04550 -0.04580 1.38001 D28 -2.77499 -0.00021 0.00000 -0.00822 -0.00847 -2.78346 D29 0.61347 -0.00018 0.00000 -0.00775 -0.00798 0.60549 D30 -0.05534 -0.00019 0.00000 -0.00265 -0.00259 -0.05794 D31 -2.95006 -0.00016 0.00000 -0.00218 -0.00210 -2.95216 D32 2.12020 0.00013 0.00000 0.01081 0.01079 2.13099 D33 -0.77452 0.00016 0.00000 0.01129 0.01128 -0.76324 D34 1.74249 0.00008 0.00000 -0.00934 -0.00930 1.73319 D35 -1.15223 0.00010 0.00000 -0.00887 -0.00881 -1.16104 D36 -1.10855 0.00007 0.00000 -0.01741 -0.01730 -1.12586 D37 -0.43405 0.00025 0.00000 -0.02092 -0.02075 -0.45480 D38 -0.14058 0.00016 0.00000 -0.03129 -0.03098 -0.17157 D39 -1.12647 0.00009 0.00000 -0.01749 -0.01737 -1.14384 D40 -2.62748 0.00018 0.00000 0.00743 0.00760 -2.61988 D41 0.03808 0.00012 0.00000 -0.00114 -0.00114 0.03694 D42 0.99772 -0.00019 0.00000 -0.00929 -0.00932 0.98839 D43 1.67222 -0.00001 0.00000 -0.01280 -0.01277 1.65945 D44 1.96569 -0.00011 0.00000 -0.02317 -0.02300 1.94268 D45 0.97980 -0.00017 0.00000 -0.00937 -0.00939 0.97041 D46 -0.52121 -0.00009 0.00000 0.01556 0.01558 -0.50563 D47 2.14435 -0.00014 0.00000 0.00699 0.00685 2.15119 D48 3.09525 -0.00002 0.00000 -0.00327 -0.00323 3.09202 D49 -2.51343 0.00016 0.00000 -0.00678 -0.00668 -2.52011 D50 -2.21997 0.00006 0.00000 -0.01715 -0.01691 -2.23687 D51 3.07733 0.00000 0.00000 -0.00335 -0.00329 3.07404 D52 1.57632 0.00008 0.00000 0.02158 0.02168 1.59800 D53 -2.04131 0.00003 0.00000 0.01300 0.01294 -2.02837 D54 -2.58191 -0.00022 0.00000 -0.03345 -0.03349 -2.61540 D55 -1.90741 -0.00005 0.00000 -0.03696 -0.03694 -1.94435 D56 -1.61394 -0.00014 0.00000 -0.04732 -0.04717 -1.66112 D57 -2.59983 -0.00021 0.00000 -0.03353 -0.03356 -2.63339 D58 2.18234 -0.00012 0.00000 -0.00860 -0.00859 2.17376 D59 -1.43528 -0.00018 0.00000 -0.01717 -0.01732 -1.45261 D60 -1.12617 0.00018 0.00000 -0.00329 -0.00314 -1.12931 D61 -3.11067 0.00034 0.00000 0.02075 0.02090 -3.08977 D62 0.46995 0.00003 0.00000 0.04387 0.04387 0.51382 D63 -1.63354 0.00032 0.00000 0.06148 0.06053 -1.57301 D64 2.64024 -0.00001 0.00000 0.04927 0.04923 2.68947 D65 -3.06025 -0.00010 0.00000 0.03696 0.03720 -3.02305 D66 1.11944 0.00019 0.00000 0.05458 0.05386 1.17330 D67 -0.88996 -0.00015 0.00000 0.04236 0.04256 -0.84740 D68 -0.88089 0.00005 0.00000 0.04050 0.04055 -0.84034 D69 -2.98438 0.00034 0.00000 0.05811 0.05721 -2.92717 D70 1.28940 0.00001 0.00000 0.04590 0.04591 1.33531 D71 -1.70525 -0.00012 0.00000 0.04205 0.04218 -1.66307 D72 2.47444 0.00017 0.00000 0.05966 0.05884 2.53328 D73 0.46504 -0.00016 0.00000 0.04745 0.04754 0.51258 D74 -0.59283 0.00007 0.00000 -0.00327 -0.00315 -0.59598 D75 2.80355 0.00005 0.00000 -0.00277 -0.00260 2.80095 D76 2.94744 0.00021 0.00000 0.00400 0.00385 2.95129 D77 0.06064 0.00019 0.00000 0.00450 0.00440 0.06504 D78 1.12371 0.00007 0.00000 0.00492 0.00480 1.12851 D79 -1.76309 0.00005 0.00000 0.00542 0.00535 -1.75774 D80 0.72619 -0.00004 0.00000 0.01223 0.01218 0.73837 D81 -2.16061 -0.00007 0.00000 0.01273 0.01273 -2.14788 D82 1.19632 0.00013 0.00000 -0.00503 -0.00514 1.19118 D83 -1.69048 0.00010 0.00000 -0.00453 -0.00459 -1.69507 D84 -0.98472 -0.00002 0.00000 0.00197 0.00187 -0.98285 D85 -2.51043 0.00027 0.00000 -0.00498 -0.00480 -2.51522 D86 0.89878 0.00000 0.00000 0.02011 0.02024 0.91902 D87 1.17878 0.00006 0.00000 -0.01403 -0.01401 1.16477 D88 1.74365 -0.00001 0.00000 -0.01372 -0.01370 1.72994 D89 1.19730 0.00006 0.00000 -0.01430 -0.01425 1.18306 D90 2.59761 0.00018 0.00000 0.00142 0.00153 2.59914 D91 -0.07000 0.00009 0.00000 0.01215 0.01241 -0.05760 D92 -0.95986 0.00002 0.00000 -0.00679 -0.00682 -0.96668 D93 -0.39500 -0.00004 0.00000 -0.00648 -0.00651 -0.40151 D94 -0.94135 0.00002 0.00000 -0.00706 -0.00705 -0.94840 D95 0.45896 0.00014 0.00000 0.00866 0.00873 0.46769 D96 -2.20865 0.00005 0.00000 0.01939 0.01960 -2.18905 D97 -3.08201 -0.00004 0.00000 -0.00242 -0.00252 -3.08453 D98 -2.51715 -0.00011 0.00000 -0.00211 -0.00221 -2.51936 D99 -3.06349 -0.00004 0.00000 -0.00269 -0.00275 -3.06624 D100 -1.66319 0.00008 0.00000 0.01303 0.01303 -1.65016 D101 1.95239 -0.00001 0.00000 0.02376 0.02390 1.97629 D102 2.72855 0.00008 0.00000 -0.02777 -0.02780 2.70075 D103 -2.98977 0.00001 0.00000 -0.02747 -0.02750 -3.01727 D104 2.74707 0.00008 0.00000 -0.02805 -0.02804 2.71903 D105 -2.13581 0.00019 0.00000 -0.01232 -0.01226 -2.14807 D106 1.47977 0.00011 0.00000 -0.00160 -0.00138 1.47838 D107 0.41929 -0.00001 0.00000 0.01991 0.01972 0.43901 D108 2.54909 -0.00015 0.00000 0.02357 0.02335 2.57244 D109 1.89197 -0.00008 0.00000 0.04659 0.04630 1.93828 D110 -0.09367 -0.00011 0.00000 0.04066 0.04058 -0.05310 D111 -2.32772 -0.00015 0.00000 0.03966 0.03950 -2.28822 D112 -2.28877 0.00032 0.00000 0.13144 0.13209 -2.15668 D113 -0.15897 0.00017 0.00000 0.13511 0.13572 -0.02325 D114 -0.81608 0.00025 0.00000 0.15813 0.15868 -0.65741 D115 -2.80173 0.00021 0.00000 0.15219 0.15295 -2.64878 D116 1.24741 0.00017 0.00000 0.15119 0.15187 1.39928 D117 0.03327 -0.00011 0.00000 -0.01516 -0.01518 0.01809 D118 2.92066 -0.00010 0.00000 -0.01527 -0.01534 2.90533 D119 -2.86506 0.00002 0.00000 -0.01254 -0.01254 -2.87760 D120 0.02233 0.00003 0.00000 -0.01265 -0.01270 0.00963 D121 -0.77129 -0.00002 0.00000 -0.01506 -0.01496 -0.78625 D122 2.11610 -0.00001 0.00000 -0.01517 -0.01512 2.10098 D123 2.53012 0.00013 0.00000 0.00944 0.00945 2.53956 D124 -1.41369 0.00022 0.00000 0.00681 0.00688 -1.40681 D125 2.08298 0.00022 0.00000 0.03031 0.03039 2.11337 D126 0.18284 0.00033 0.00000 0.03242 0.03253 0.21537 D127 -1.88679 0.00032 0.00000 0.03955 0.03940 -1.84739 D128 0.38688 -0.00025 0.00000 0.00470 0.00468 0.39156 D129 2.72626 -0.00016 0.00000 0.00207 0.00211 2.72837 D130 -0.06025 -0.00016 0.00000 0.02558 0.02562 -0.03463 D131 -1.96039 -0.00005 0.00000 0.02769 0.02776 -1.93263 D132 2.25316 -0.00006 0.00000 0.03481 0.03463 2.28780 D133 -0.77373 0.00000 0.00000 0.00449 0.00427 -0.76945 D134 -1.85486 0.00001 0.00000 0.01066 0.01070 -1.84416 D135 -1.76969 0.00001 0.00000 -0.00257 -0.00240 -1.77208 D136 -2.21802 0.00038 0.00000 -0.00149 -0.00072 -2.21874 D137 -2.24642 0.00000 0.00000 0.01334 0.01339 -2.23303 D138 0.07423 -0.00002 0.00000 0.00699 0.00694 0.08116 D139 2.81937 -0.00002 0.00000 0.01609 0.01607 2.83544 D140 2.34634 0.00011 0.00000 0.01642 0.01612 2.36246 D141 1.26520 0.00013 0.00000 0.02259 0.02255 1.28775 D142 1.35038 0.00013 0.00000 0.00936 0.00945 1.35982 D143 0.90205 0.00050 0.00000 0.01044 0.01112 0.91317 D144 0.87364 0.00012 0.00000 0.02527 0.02524 0.89888 D145 -3.08890 0.00010 0.00000 0.01892 0.01878 -3.07011 D146 -0.34375 0.00010 0.00000 0.02801 0.02791 -0.31584 D147 -0.14156 0.00007 0.00000 -0.00229 -0.00218 -0.14374 D148 3.01922 -0.00006 0.00000 -0.01293 -0.01274 3.00648 D149 0.97628 0.00005 0.00000 -0.01800 -0.01820 0.95808 D150 0.63337 0.00013 0.00000 -0.03919 -0.03917 0.59420 D151 2.31772 0.00007 0.00000 -0.02210 -0.02205 2.29567 D152 -1.24023 0.00003 0.00000 -0.01663 -0.01662 -1.25685 D153 1.36293 -0.00015 0.00000 -0.02637 -0.02672 1.33621 D154 1.02003 -0.00007 0.00000 -0.04756 -0.04770 0.97233 D155 2.70438 -0.00013 0.00000 -0.03047 -0.03058 2.67380 D156 -0.85358 -0.00016 0.00000 -0.02500 -0.02515 -0.87873 D157 0.47811 -0.00005 0.00000 -0.03533 -0.03551 0.44260 D158 0.13520 0.00003 0.00000 -0.05653 -0.05649 0.07871 D159 1.81955 -0.00003 0.00000 -0.03943 -0.03937 1.78018 D160 -1.73840 -0.00006 0.00000 -0.03396 -0.03394 -1.77234 D161 -1.32581 0.00001 0.00000 -0.00421 -0.00447 -1.33027 D162 -1.66871 0.00009 0.00000 -0.02540 -0.02544 -1.69415 D163 0.01564 0.00003 0.00000 -0.00831 -0.00832 0.00732 D164 2.74087 0.00000 0.00000 -0.00284 -0.00289 2.73798 D165 2.24397 0.00004 0.00000 -0.01231 -0.01260 2.23137 D166 1.90106 0.00012 0.00000 -0.03351 -0.03357 1.86749 D167 -2.69777 0.00006 0.00000 -0.01641 -0.01645 -2.71423 D168 0.02746 0.00003 0.00000 -0.01094 -0.01102 0.01643 D169 1.81952 0.00002 0.00000 0.00734 0.00728 1.82680 D170 -1.31356 0.00004 0.00000 0.01020 0.01009 -1.30347 D171 0.76054 0.00000 0.00000 0.00430 0.00442 0.76496 D172 -2.37254 0.00002 0.00000 0.00716 0.00723 -2.36531 D173 1.38449 0.00005 0.00000 0.01380 0.01388 1.39838 D174 -1.74859 0.00006 0.00000 0.01665 0.01670 -1.73189 D175 2.19785 0.00000 0.00000 0.00927 0.00910 2.20695 D176 -0.93523 0.00001 0.00000 0.01212 0.01191 -0.92332 D177 -0.10062 0.00019 0.00000 0.00754 0.00760 -0.09301 D178 3.04949 0.00020 0.00000 0.01039 0.01042 3.05990 D179 -2.85447 0.00016 0.00000 -0.00008 0.00007 -2.85440 D180 0.29564 0.00018 0.00000 0.00277 0.00288 0.29852 D181 0.15116 -0.00014 0.00000 -0.00304 -0.00315 0.14801 D182 -2.99799 -0.00016 0.00000 -0.00558 -0.00566 -3.00366 Item Value Threshold Converged? Maximum Force 0.003370 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.114376 0.001800 NO RMS Displacement 0.020619 0.001200 NO Predicted change in Energy=-3.440061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757750 -0.275153 -0.415064 2 6 0 -0.333907 0.146550 -0.102944 3 6 0 -1.999203 2.270694 -0.439854 4 6 0 -2.723052 0.941151 -0.554019 5 1 0 -1.725194 -0.805245 -1.361223 6 1 0 -2.120961 -0.975725 0.324671 7 1 0 -3.185291 0.912270 -1.535132 8 1 0 -3.526174 0.883535 0.168178 9 6 0 0.168097 1.299326 -0.648198 10 1 0 1.228026 1.445228 -0.716797 11 6 0 -0.689737 2.385330 -0.830983 12 1 0 -0.279283 3.352057 -1.046864 13 1 0 -2.615471 3.149992 -0.413103 14 1 0 0.343973 -0.627669 0.203671 15 6 0 -0.803466 3.258888 1.874400 16 6 0 -1.644094 2.046544 1.745177 17 6 0 -0.840559 0.950111 1.919816 18 6 0 0.537851 1.423193 2.176508 19 8 0 0.506864 2.808861 2.018504 20 1 0 -2.696259 2.101096 1.900806 21 1 0 -1.145165 -0.023815 2.225555 22 8 0 -1.085374 4.416606 1.860658 23 8 0 1.535134 0.832265 2.453536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517426 0.000000 3 C 2.557392 2.720056 0.000000 4 C 1.559010 2.557904 1.518116 0.000000 5 H 1.085022 2.103535 3.222639 2.167302 0.000000 6 H 1.081634 2.153118 3.337448 2.192949 1.740096 7 H 2.168501 3.281444 2.109919 1.084934 2.260969 8 H 2.193183 3.287434 2.150710 1.081616 2.904233 9 C 2.498444 1.370475 2.384147 2.914773 2.919277 10 H 3.459135 2.122031 3.342619 3.986428 3.768478 11 C 2.896862 2.380922 1.371432 2.509329 3.396041 12 H 3.967580 3.342041 2.120362 3.468050 4.412781 13 H 3.530907 3.784494 1.074088 2.215944 4.163583 14 H 2.219086 1.073755 3.782209 3.527312 2.600362 15 C 4.317610 3.717126 2.786052 3.867031 5.275985 16 C 3.173300 2.956707 2.225018 2.769899 4.217700 17 C 2.791806 2.234718 2.941843 3.108652 3.824797 18 C 3.856218 2.754212 3.741691 4.280378 4.754246 19 O 4.534520 3.506470 3.551551 4.531949 5.428296 20 H 3.448277 3.662781 2.448129 2.715208 4.475558 21 H 2.722371 2.471653 3.619193 3.338700 3.716456 22 O 5.257719 4.759602 3.276030 4.537779 6.169085 23 O 4.505367 3.240233 4.788770 5.214345 5.278595 6 7 8 9 10 6 H 0.000000 7 H 2.855904 0.000000 8 H 2.335800 1.737323 0.000000 9 C 3.370774 3.490226 3.806178 0.000000 10 H 4.261618 4.520076 4.868378 1.072121 0.000000 11 C 3.831531 2.982201 3.361412 1.395956 2.138842 12 H 4.899243 3.825683 4.255847 2.138407 2.452941 13 H 4.220236 2.567303 2.510796 3.350893 4.215557 14 H 2.492325 4.224991 4.154881 2.114219 2.434279 15 C 4.697808 4.775418 3.995828 3.338760 3.759073 16 C 3.373328 3.797669 2.716936 3.093640 3.830401 17 C 2.809406 4.175628 3.207055 2.781013 3.387612 18 C 4.031549 5.281960 4.565186 2.851495 2.974566 19 O 4.908932 5.464192 4.836939 3.082978 3.140293 20 H 3.504568 3.668532 2.274470 3.917243 4.762565 21 H 2.339160 4.379628 3.274949 3.425465 4.055559 22 O 5.701660 5.312383 4.615689 4.193207 4.563352 23 O 4.600861 6.180476 5.553587 3.421650 3.243617 11 12 13 14 15 11 C 0.000000 12 H 1.072212 0.000000 13 H 2.113713 2.429045 0.000000 14 H 3.349213 4.217879 4.838330 0.000000 15 C 2.845196 2.969383 2.920255 4.383295 0.000000 16 C 2.768063 3.370841 2.611387 3.671520 1.480923 17 C 3.106364 3.858182 3.665010 2.614891 2.309522 18 C 3.387873 3.844262 4.430729 2.852316 2.293507 19 O 3.119424 3.210852 3.972160 3.889715 1.392930 20 H 3.401410 4.011912 2.541826 4.423735 2.218974 21 H 3.918395 4.780689 4.381480 2.582670 3.319067 22 O 3.395224 3.199490 3.019188 5.498486 1.191626 23 O 4.260297 4.679130 5.551306 2.934649 3.419495 16 17 18 19 20 16 C 0.000000 17 C 1.370523 0.000000 18 C 2.309869 1.479768 0.000000 19 O 2.298359 2.297877 1.394991 0.000000 20 H 1.065011 2.183747 3.315876 3.282496 0.000000 21 H 2.183135 1.065266 2.220085 3.285744 2.650774 22 O 2.437765 3.475633 3.419816 2.268255 2.821019 23 O 3.476167 2.437758 1.191853 2.270137 4.451981 21 22 23 21 H 0.000000 22 O 4.455789 0.000000 23 O 2.822915 4.479516 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 -2.384612 0.801296 -0.481073 2 6 0 -1.239315 1.349717 0.349657 3 6 0 -1.267648 -1.369330 0.281181 4 6 0 -2.368426 -0.755370 -0.564997 5 1 0 -3.301451 1.115378 0.006812 6 1 0 -2.387632 1.242696 -1.468538 7 1 0 -3.311525 -1.137134 -0.188297 8 1 0 -2.287829 -1.087749 -1.591116 9 6 0 -0.805383 0.656831 1.449572 10 1 0 -0.249344 1.158394 2.216839 11 6 0 -0.830577 -0.738536 1.417796 12 1 0 -0.300615 -1.293498 2.166660 13 1 0 -1.124640 -2.429410 0.183998 14 1 0 -1.062854 2.407315 0.292232 15 6 0 1.463809 -1.138153 -0.216596 16 6 0 0.351460 -0.688465 -1.084694 17 6 0 0.338433 0.681996 -1.085203 18 6 0 1.446890 1.155270 -0.226688 19 8 0 2.002726 0.013866 0.351450 20 1 0 -0.040004 -1.333188 -1.836582 21 1 0 -0.078084 1.317308 -1.831985 22 8 0 1.883484 -2.227344 0.023210 23 8 0 1.853313 2.252022 0.002372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368728 0.8952970 0.6728384 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 824.8073113550 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) = -605.610288049 A.U. after 12 cycles Convg = 0.7372D-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 0.000064040 -0.000183527 0.000125658 2 6 -0.000225639 -0.000029533 -0.000112164 3 6 0.000036457 -0.000095025 0.000171503 4 6 -0.000443024 0.000148415 0.000026576 5 1 -0.000023216 -0.000158866 0.000075494 6 1 0.000062687 0.000048295 0.000067761 7 1 0.000366374 0.000019994 -0.000170069 8 1 -0.000251127 0.000041342 -0.000099378 9 6 -0.000022227 -0.000032925 0.000011114 10 1 -0.000012435 0.000105523 -0.000010409 11 6 0.000111518 0.000187788 -0.000015542 12 1 0.000016818 0.000016691 -0.000016237 13 1 0.000060639 0.000056718 0.000059421 14 1 0.000060533 -0.000092956 0.000004043 15 6 -0.000178418 0.000293619 0.000159621 16 6 -0.000087851 -0.000274814 -0.000237711 17 6 -0.000099933 -0.000173924 -0.000133273 18 6 0.000306293 0.000162620 0.000062745 19 8 0.000386829 -0.000405143 0.000014236 20 1 -0.000023637 -0.000064269 0.000062673 21 1 0.000108101 0.000104056 0.000028740 22 8 -0.000127970 0.000227755 -0.000046687 23 8 -0.000084812 0.000098168 -0.000028113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443024 RMS 0.000154231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000407470 RMS 0.000048575 Search for a saddle point. Step number 78 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 28 33 34 37 38 42 43 46 47 49 61 62 63 66 67 70 71 72 73 74 75 77 78 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02581 0.00042 0.00216 0.00512 0.00566 Eigenvalues --- 0.00661 0.00778 0.00860 0.00865 0.01118 Eigenvalues --- 0.01215 0.01299 0.01536 0.01604 0.01806 Eigenvalues --- 0.01971 0.02041 0.02257 0.02384 0.02596 Eigenvalues --- 0.02637 0.02778 0.03164 0.03243 0.03542 Eigenvalues --- 0.03604 0.03865 0.03937 0.05251 0.06296 Eigenvalues --- 0.06609 0.06851 0.06992 0.08782 0.10106 Eigenvalues --- 0.11920 0.12854 0.14017 0.14988 0.16821 Eigenvalues --- 0.19372 0.20669 0.23111 0.23586 0.25544 Eigenvalues --- 0.26402 0.26739 0.27911 0.28488 0.29919 Eigenvalues --- 0.30076 0.30897 0.32493 0.35040 0.37577 Eigenvalues --- 0.39891 0.40220 0.40503 0.40599 0.40676 Eigenvalues --- 0.42618 0.86881 0.96131 Eigenvectors required to have negative eigenvalues: R8 R13 R14 R24 R25 1 -0.32793 -0.31206 -0.23136 -0.22755 -0.21518 R7 R9 R15 R18 R22 1 -0.21197 -0.18256 -0.15034 -0.14085 -0.13813 RFO step: Lambda0=3.358258681D-07 Lambda=-1.42931136D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02055514 RMS(Int)= 0.00049494 Iteration 2 RMS(Cart)= 0.00043319 RMS(Int)= 0.00023905 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00023905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86752 -0.00003 0.00000 -0.00036 0.00000 2.86752 R2 2.94610 0.00021 0.00000 0.00317 0.00369 2.94980 R3 2.05039 0.00001 0.00000 0.00001 0.00001 2.05041 R4 2.04399 -0.00001 0.00000 0.00004 0.00004 2.04403 R5 2.58982 0.00010 0.00000 0.00034 0.00057 2.59039 R6 2.02910 0.00008 0.00000 0.00064 0.00078 2.02988 R7 5.58737 0.00004 0.00000 -0.00567 -0.00635 5.58101 R8 4.22300 -0.00002 0.00000 -0.00225 -0.00228 4.22073 R9 4.67075 -0.00005 0.00000 -0.01656 -0.01640 4.65435 R10 2.86882 0.00006 0.00000 -0.00082 -0.00086 2.86796 R11 2.59163 0.00007 0.00000 -0.00134 -0.00123 2.59040 R12 2.02973 0.00002 0.00000 0.00015 0.00019 2.02993 R13 4.20467 -0.00004 0.00000 0.00986 0.00989 4.21456 R14 5.55928 0.00001 0.00000 0.01349 0.01313 5.57241 R15 4.62629 0.00001 0.00000 0.02324 0.02330 4.64959 R16 2.05023 0.00000 0.00000 0.00007 0.00007 2.05030 R17 2.04396 0.00008 0.00000 0.00034 0.00120 2.04516 R18 5.23435 0.00002 0.00000 0.01979 0.01926 5.25361 R19 5.13427 0.00008 0.00000 0.07541 0.07513 5.20939 R20 2.02601 0.00000 0.00000 0.00016 0.00016 2.02618 R21 2.63798 -0.00001 0.00000 0.00037 0.00062 2.63860 R22 5.25535 0.00000 0.00000 -0.01091 -0.01064 5.24471 R23 2.02619 0.00002 0.00000 0.00003 0.00003 2.02621 R24 4.93481 -0.00003 0.00000 0.00309 0.00316 4.93797 R25 4.94143 0.00002 0.00000 0.00114 0.00121 4.94263 R26 2.79854 0.00027 0.00000 0.00197 0.00185 2.80039 R27 2.63226 0.00041 0.00000 0.00474 0.00493 2.63719 R28 2.25185 0.00025 0.00000 0.00034 0.00034 2.25218 R29 2.58991 0.00007 0.00000 -0.00094 -0.00088 2.58903 R30 2.01258 0.00002 0.00000 0.00007 0.00012 2.01270 R31 2.79636 0.00027 0.00000 0.00372 0.00369 2.80005 R32 2.01306 -0.00007 0.00000 -0.00065 -0.00067 2.01239 R33 2.63615 -0.00017 0.00000 -0.00351 -0.00332 2.63283 R34 2.25228 -0.00013 0.00000 -0.00032 -0.00032 2.25196 A1 1.96330 -0.00004 0.00000 -0.00004 -0.00064 1.96267 A2 1.86187 0.00000 0.00000 0.00229 0.00269 1.86456 A3 1.93309 -0.00001 0.00000 -0.00190 -0.00193 1.93116 A4 1.89865 0.00004 0.00000 0.00059 0.00066 1.89931 A5 1.93730 0.00004 0.00000 0.00107 0.00136 1.93867 A6 1.86504 -0.00002 0.00000 -0.00201 -0.00213 1.86291 A7 2.08936 0.00004 0.00000 0.00751 0.00739 2.09675 A8 2.03839 -0.00004 0.00000 -0.00287 -0.00259 2.03580 A9 1.46194 0.00002 0.00000 -0.01550 -0.01586 1.44608 A10 1.64424 0.00001 0.00000 -0.00489 -0.00521 1.63903 A11 1.43704 0.00001 0.00000 0.00402 0.00390 1.44093 A12 2.08158 0.00000 0.00000 -0.00147 -0.00156 2.08002 A13 1.44091 -0.00002 0.00000 0.00713 0.00728 1.44818 A14 2.15678 -0.00003 0.00000 -0.00377 -0.00395 2.15284 A15 2.17075 0.00000 0.00000 0.00349 0.00339 2.17414 A16 1.45906 0.00000 0.00000 -0.00912 -0.00901 1.45006 A17 0.80929 0.00000 0.00000 0.00133 0.00142 0.81072 A18 2.10252 0.00003 0.00000 -0.00409 -0.00400 2.09852 A19 2.03226 -0.00001 0.00000 0.00263 0.00271 2.03497 A20 1.42526 0.00002 0.00000 0.01701 0.01678 1.44204 A21 1.44594 0.00000 0.00000 -0.00459 -0.00473 1.44121 A22 2.07889 -0.00002 0.00000 0.00012 0.00003 2.07891 A23 1.70733 0.00001 0.00000 0.00160 0.00162 1.70895 A24 1.46080 0.00000 0.00000 -0.00940 -0.00924 1.45156 A25 2.15356 0.00001 0.00000 0.00108 0.00088 2.15444 A26 2.18155 0.00001 0.00000 -0.00551 -0.00568 2.17587 A27 1.43996 0.00000 0.00000 0.00812 0.00824 1.44820 A28 0.81502 0.00002 0.00000 -0.00313 -0.00308 0.81194 A29 1.96204 -0.00002 0.00000 0.00166 0.00103 1.96307 A30 1.90036 0.00001 0.00000 0.00010 0.00050 1.90086 A31 1.93765 0.00003 0.00000 0.00055 0.00097 1.93862 A32 1.56697 -0.00002 0.00000 -0.02530 -0.02563 1.54134 A33 1.86969 0.00001 0.00000 -0.00406 -0.00333 1.86636 A34 1.92888 -0.00002 0.00000 0.00116 0.00100 1.92988 A35 1.86088 -0.00002 0.00000 0.00032 -0.00042 1.86047 A36 2.75771 0.00000 0.00000 0.01062 0.00968 2.76739 A37 2.09678 0.00003 0.00000 -0.00007 0.00001 2.09679 A38 2.07303 0.00002 0.00000 0.00238 0.00226 2.07529 A39 2.08665 -0.00005 0.00000 -0.00333 -0.00331 2.08334 A40 2.02055 0.00001 0.00000 -0.00405 -0.00393 2.01662 A41 1.56652 0.00002 0.00000 -0.00071 -0.00082 1.56569 A42 2.07645 -0.00003 0.00000 -0.00160 -0.00177 2.07467 A43 2.09243 0.00003 0.00000 0.00259 0.00267 2.09511 A44 2.08581 0.00001 0.00000 -0.00017 -0.00011 2.08570 A45 1.85305 -0.00010 0.00000 -0.00145 -0.00170 1.85135 A46 2.29168 -0.00003 0.00000 0.00084 0.00096 2.29265 A47 2.13841 0.00014 0.00000 0.00059 0.00071 2.13913 A48 1.07200 0.00001 0.00000 0.00059 0.00067 1.07267 A49 0.92394 0.00001 0.00000 -0.00052 -0.00046 0.92348 A50 1.23352 0.00003 0.00000 0.00248 0.00246 1.23598 A51 1.49047 0.00002 0.00000 0.00057 0.00064 1.49111 A52 1.90612 0.00002 0.00000 0.01620 0.01651 1.92262 A53 2.16764 0.00000 0.00000 -0.01775 -0.01801 2.14963 A54 0.87963 0.00001 0.00000 -0.01141 -0.01128 0.86835 A55 1.66475 -0.00001 0.00000 -0.01481 -0.01460 1.65014 A56 0.84690 0.00001 0.00000 -0.00167 -0.00160 0.84530 A57 2.23984 0.00001 0.00000 -0.01587 -0.01581 2.22404 A58 1.58569 0.00001 0.00000 0.01729 0.01707 1.60276 A59 1.32524 0.00000 0.00000 -0.00559 -0.00550 1.31974 A60 0.98060 0.00000 0.00000 -0.01287 -0.01269 0.96792 A61 2.48863 -0.00001 0.00000 -0.03671 -0.03668 2.45195 A62 1.70889 0.00003 0.00000 0.03421 0.03377 1.74266 A63 0.95498 -0.00002 0.00000 -0.01132 -0.01058 0.94441 A64 1.50810 -0.00002 0.00000 -0.02412 -0.02401 1.48409 A65 2.29355 0.00001 0.00000 0.00267 0.00217 2.29572 A66 1.29910 0.00002 0.00000 0.01710 0.01723 1.31633 A67 1.88704 0.00000 0.00000 0.00065 0.00090 1.88794 A68 2.10146 -0.00001 0.00000 0.00129 0.00116 2.10262 A69 2.21628 0.00000 0.00000 -0.00099 -0.00111 2.21517 A70 1.07547 0.00001 0.00000 -0.00180 -0.00178 1.07369 A71 1.63162 0.00000 0.00000 0.01443 0.01471 1.64633 A72 0.85768 0.00000 0.00000 -0.00110 -0.00108 0.85660 A73 1.49357 0.00003 0.00000 -0.00188 -0.00183 1.49174 A74 1.94175 -0.00001 0.00000 -0.01615 -0.01605 1.92570 A75 2.12704 0.00002 0.00000 0.01826 0.01816 2.14519 A76 0.80299 0.00003 0.00000 0.00080 0.00082 0.80380 A77 1.56532 -0.00001 0.00000 0.00976 0.00958 1.57490 A78 1.35122 -0.00002 0.00000 0.00064 0.00100 1.35222 A79 2.07549 0.00002 0.00000 -0.00716 -0.00728 2.06821 A80 2.29785 0.00002 0.00000 -0.00044 -0.00103 2.29682 A81 1.45532 0.00000 0.00000 0.02300 0.02325 1.47857 A82 1.33486 -0.00001 0.00000 -0.01686 -0.01667 1.31819 A83 1.88860 0.00000 0.00000 -0.00052 -0.00058 1.88802 A84 2.21472 0.00000 0.00000 0.00097 0.00101 2.21573 A85 2.10466 0.00000 0.00000 -0.00175 -0.00175 2.10290 A86 1.85170 0.00005 0.00000 0.00096 0.00086 1.85256 A87 2.29328 0.00002 0.00000 -0.00108 -0.00103 2.29224 A88 2.13815 -0.00007 0.00000 0.00013 0.00018 2.13833 A89 1.93214 0.00004 0.00000 0.00006 0.00022 1.93236 D1 -0.61707 0.00004 0.00000 0.04677 0.04695 -0.57011 D2 2.93057 0.00002 0.00000 0.03890 0.03881 2.96938 D3 0.73971 0.00001 0.00000 0.04396 0.04397 0.78368 D4 1.15961 0.00003 0.00000 0.04011 0.04012 1.19973 D5 1.55499 0.00001 0.00000 0.04647 0.04640 1.60139 D6 1.46335 0.00006 0.00000 0.04893 0.04912 1.51247 D7 -1.27220 0.00004 0.00000 0.04106 0.04098 -1.23122 D8 2.82013 0.00004 0.00000 0.04612 0.04614 2.86627 D9 -3.04316 0.00005 0.00000 0.04227 0.04229 -3.00087 D10 -2.64778 0.00003 0.00000 0.04863 0.04857 -2.59921 D11 -2.79642 0.00002 0.00000 0.04685 0.04712 -2.74931 D12 0.75121 0.00001 0.00000 0.03898 0.03897 0.79019 D13 -1.43964 0.00000 0.00000 0.04405 0.04413 -1.39551 D14 -1.01975 0.00001 0.00000 0.04020 0.04028 -0.97946 D15 -0.62437 0.00000 0.00000 0.04656 0.04656 -0.57780 D16 0.06869 -0.00005 0.00000 -0.05983 -0.05987 0.00882 D17 2.13758 -0.00003 0.00000 -0.06380 -0.06306 2.07452 D18 -2.10212 -0.00004 0.00000 -0.06303 -0.06270 -2.16482 D19 -0.79703 -0.00002 0.00000 -0.04276 -0.04258 -0.83961 D20 -1.99014 -0.00004 0.00000 -0.06302 -0.06325 -2.05338 D21 0.07875 -0.00003 0.00000 -0.06699 -0.06643 0.01232 D22 2.12223 -0.00003 0.00000 -0.06621 -0.06608 2.05616 D23 -2.85586 -0.00002 0.00000 -0.04595 -0.04595 -2.90181 D24 2.24573 -0.00006 0.00000 -0.06155 -0.06185 2.18389 D25 -1.96857 -0.00005 0.00000 -0.06551 -0.06503 -2.03360 D26 0.07492 -0.00005 0.00000 -0.06474 -0.06468 0.01024 D27 1.38001 -0.00003 0.00000 -0.04448 -0.04455 1.33546 D28 -2.78346 0.00000 0.00000 -0.01071 -0.01104 -2.79451 D29 0.60549 0.00001 0.00000 -0.00564 -0.00592 0.59957 D30 -0.05794 0.00001 0.00000 -0.00290 -0.00286 -0.06080 D31 -2.95216 0.00002 0.00000 0.00218 0.00226 -2.94990 D32 2.13099 0.00000 0.00000 0.00508 0.00507 2.13606 D33 -0.76324 0.00001 0.00000 0.01016 0.01020 -0.75304 D34 1.73319 -0.00002 0.00000 -0.01958 -0.01949 1.71370 D35 -1.16104 -0.00001 0.00000 -0.01450 -0.01437 -1.17541 D36 -1.12586 -0.00005 0.00000 -0.01848 -0.01838 -1.14423 D37 -0.45480 -0.00004 0.00000 -0.02243 -0.02228 -0.47708 D38 -0.17157 -0.00005 0.00000 -0.03255 -0.03228 -0.20385 D39 -1.14384 -0.00005 0.00000 -0.01893 -0.01883 -1.16267 D40 -2.61988 -0.00004 0.00000 0.00841 0.00857 -2.61131 D41 0.03694 -0.00002 0.00000 0.00961 0.00950 0.04644 D42 0.98839 -0.00001 0.00000 -0.00883 -0.00883 0.97957 D43 1.65945 0.00000 0.00000 -0.01279 -0.01273 1.64672 D44 1.94268 -0.00001 0.00000 -0.02290 -0.02273 1.91995 D45 0.97041 -0.00001 0.00000 -0.00928 -0.00929 0.96113 D46 -0.50563 0.00001 0.00000 0.01806 0.01812 -0.48751 D47 2.15119 0.00003 0.00000 0.01926 0.01905 2.17024 D48 3.09202 -0.00002 0.00000 -0.00465 -0.00463 3.08739 D49 -2.52011 -0.00001 0.00000 -0.00860 -0.00853 -2.52864 D50 -2.23687 -0.00002 0.00000 -0.01872 -0.01853 -2.25541 D51 3.07404 -0.00002 0.00000 -0.00510 -0.00509 3.06895 D52 1.59800 -0.00001 0.00000 0.02224 0.02232 1.62032 D53 -2.02837 0.00002 0.00000 0.02344 0.02325 -2.00512 D54 -2.61540 -0.00004 0.00000 -0.03868 -0.03869 -2.65410 D55 -1.94435 -0.00003 0.00000 -0.04264 -0.04260 -1.98695 D56 -1.66112 -0.00004 0.00000 -0.05275 -0.05260 -1.71371 D57 -2.63339 -0.00004 0.00000 -0.03913 -0.03915 -2.67253 D58 2.17376 -0.00003 0.00000 -0.01179 -0.01174 2.16201 D59 -1.45261 0.00000 0.00000 -0.01060 -0.01082 -1.46342 D60 -1.12931 -0.00005 0.00000 -0.00414 -0.00400 -1.13330 D61 -3.08977 -0.00003 0.00000 0.02218 0.02231 -3.06746 D62 0.51382 0.00005 0.00000 0.04342 0.04341 0.55723 D63 -1.57301 0.00003 0.00000 0.04496 0.04435 -1.52865 D64 2.68947 0.00006 0.00000 0.04626 0.04621 2.73568 D65 -3.02305 0.00003 0.00000 0.03988 0.04007 -2.98298 D66 1.17330 0.00001 0.00000 0.04142 0.04101 1.21432 D67 -0.84740 0.00004 0.00000 0.04272 0.04287 -0.80453 D68 -0.84034 0.00004 0.00000 0.04269 0.04275 -0.79759 D69 -2.92717 0.00003 0.00000 0.04423 0.04369 -2.88348 D70 1.33531 0.00005 0.00000 0.04553 0.04555 1.38086 D71 -1.66307 0.00002 0.00000 0.04607 0.04631 -1.61676 D72 2.53328 0.00001 0.00000 0.04761 0.04725 2.58053 D73 0.51258 0.00004 0.00000 0.04891 0.04911 0.56168 D74 -0.59598 -0.00001 0.00000 -0.00280 -0.00269 -0.59867 D75 2.80095 -0.00002 0.00000 -0.00636 -0.00619 2.79476 D76 2.95129 0.00001 0.00000 0.00031 0.00017 2.95146 D77 0.06504 0.00000 0.00000 -0.00325 -0.00333 0.06171 D78 1.12851 0.00001 0.00000 0.00343 0.00328 1.13180 D79 -1.75774 0.00001 0.00000 -0.00013 -0.00022 -1.75795 D80 0.73837 0.00000 0.00000 0.01252 0.01244 0.75081 D81 -2.14788 0.00000 0.00000 0.00896 0.00894 -2.13894 D82 1.19118 0.00002 0.00000 -0.01177 -0.01190 1.17928 D83 -1.69507 0.00001 0.00000 -0.01533 -0.01540 -1.71047 D84 -0.98285 -0.00003 0.00000 0.00077 0.00069 -0.98215 D85 -2.51522 -0.00005 0.00000 -0.00807 -0.00802 -2.52324 D86 0.91902 0.00000 0.00000 0.02727 0.02748 0.94651 D87 1.16477 -0.00001 0.00000 -0.01646 -0.01644 1.14833 D88 1.72994 0.00002 0.00000 -0.01330 -0.01328 1.71666 D89 1.18306 0.00000 0.00000 -0.01627 -0.01621 1.16684 D90 2.59914 0.00001 0.00000 0.01010 0.01026 2.60940 D91 -0.05760 0.00000 0.00000 0.01086 0.01112 -0.04648 D92 -0.96668 -0.00003 0.00000 -0.01072 -0.01075 -0.97743 D93 -0.40151 -0.00001 0.00000 -0.00756 -0.00758 -0.40909 D94 -0.94840 -0.00002 0.00000 -0.01053 -0.01052 -0.95892 D95 0.46769 -0.00001 0.00000 0.01584 0.01595 0.48364 D96 -2.18905 -0.00002 0.00000 0.01660 0.01681 -2.17224 D97 -3.08453 -0.00001 0.00000 -0.00217 -0.00230 -3.08682 D98 -2.51936 0.00002 0.00000 0.00099 0.00087 -2.51849 D99 -3.06624 0.00000 0.00000 -0.00198 -0.00207 -3.06831 D100 -1.65016 0.00001 0.00000 0.02439 0.02441 -1.62575 D101 1.97629 0.00000 0.00000 0.02515 0.02526 2.00155 D102 2.70075 -0.00002 0.00000 -0.03840 -0.03845 2.66230 D103 -3.01727 0.00000 0.00000 -0.03524 -0.03528 -3.05255 D104 2.71903 -0.00002 0.00000 -0.03821 -0.03822 2.68082 D105 -2.14807 -0.00001 0.00000 -0.01184 -0.01174 -2.15981 D106 1.47838 -0.00002 0.00000 -0.01107 -0.01089 1.46750 D107 0.43901 0.00001 0.00000 0.02023 0.02006 0.45906 D108 2.57244 0.00001 0.00000 0.02456 0.02436 2.59680 D109 1.93828 0.00004 0.00000 0.05720 0.05701 1.99528 D110 -0.05310 0.00003 0.00000 0.04712 0.04703 -0.00607 D111 -2.28822 0.00003 0.00000 0.05246 0.05244 -2.23577 D112 -2.15668 0.00004 0.00000 0.09703 0.09733 -2.05935 D113 -0.02325 0.00004 0.00000 0.10137 0.10164 0.07839 D114 -0.65741 0.00007 0.00000 0.13401 0.13428 -0.52313 D115 -2.64878 0.00006 0.00000 0.12392 0.12430 -2.52448 D116 1.39928 0.00006 0.00000 0.12927 0.12972 1.52900 D117 0.01809 -0.00001 0.00000 -0.01547 -0.01550 0.00259 D118 2.90533 0.00000 0.00000 -0.01151 -0.01161 2.89372 D119 -2.87760 -0.00001 0.00000 -0.01089 -0.01089 -2.88849 D120 0.00963 0.00000 0.00000 -0.00693 -0.00699 0.00264 D121 -0.78625 0.00000 0.00000 -0.01725 -0.01715 -0.80340 D122 2.10098 0.00001 0.00000 -0.01330 -0.01325 2.08773 D123 2.53956 -0.00003 0.00000 0.00116 0.00116 2.54072 D124 -1.40681 -0.00003 0.00000 -0.00295 -0.00289 -1.40970 D125 2.11337 -0.00002 0.00000 0.02588 0.02595 2.13933 D126 0.21537 -0.00003 0.00000 0.02878 0.02888 0.24425 D127 -1.84739 -0.00002 0.00000 0.03077 0.03067 -1.81672 D128 0.39156 0.00002 0.00000 0.00665 0.00663 0.39819 D129 2.72837 0.00002 0.00000 0.00254 0.00258 2.73095 D130 -0.03463 0.00003 0.00000 0.03138 0.03143 -0.00321 D131 -1.93263 0.00002 0.00000 0.03428 0.03435 -1.89828 D132 2.28780 0.00003 0.00000 0.03627 0.03614 2.32394 D133 -0.76945 0.00002 0.00000 0.00343 0.00313 -0.76632 D134 -1.84416 0.00002 0.00000 0.00923 0.00926 -1.83490 D135 -1.77208 0.00000 0.00000 -0.00895 -0.00880 -1.78089 D136 -2.21874 -0.00005 0.00000 -0.01430 -0.01315 -2.23189 D137 -2.23303 0.00001 0.00000 0.01308 0.01320 -2.21983 D138 0.08116 0.00001 0.00000 0.00675 0.00669 0.08785 D139 2.83544 0.00000 0.00000 0.00870 0.00862 2.84406 D140 2.36246 0.00001 0.00000 0.00096 0.00055 2.36300 D141 1.28775 0.00000 0.00000 0.00676 0.00668 1.29442 D142 1.35982 -0.00002 0.00000 -0.01141 -0.01139 1.34844 D143 0.91317 -0.00006 0.00000 -0.01677 -0.01573 0.89744 D144 0.89888 0.00000 0.00000 0.01061 0.01062 0.90950 D145 -3.07011 0.00000 0.00000 0.00428 0.00411 -3.06601 D146 -0.31584 -0.00001 0.00000 0.00623 0.00604 -0.30980 D147 -0.14374 -0.00002 0.00000 -0.00410 -0.00395 -0.14769 D148 3.00648 -0.00001 0.00000 -0.00190 -0.00165 3.00483 D149 0.95808 0.00001 0.00000 -0.02039 -0.02063 0.93746 D150 0.59420 -0.00001 0.00000 -0.04814 -0.04818 0.54602 D151 2.29567 -0.00001 0.00000 -0.01636 -0.01629 2.27938 D152 -1.25685 -0.00001 0.00000 -0.02024 -0.02020 -1.27706 D153 1.33621 0.00002 0.00000 -0.02840 -0.02884 1.30737 D154 0.97233 -0.00001 0.00000 -0.05615 -0.05639 0.91593 D155 2.67380 0.00000 0.00000 -0.02437 -0.02451 2.64929 D156 -0.87873 -0.00001 0.00000 -0.02825 -0.02841 -0.90714 D157 0.44260 -0.00002 0.00000 -0.04341 -0.04357 0.39903 D158 0.07871 -0.00004 0.00000 -0.07116 -0.07112 0.00760 D159 1.78018 -0.00004 0.00000 -0.03938 -0.03923 1.74096 D160 -1.77234 -0.00004 0.00000 -0.04326 -0.04314 -1.81548 D161 -1.33027 0.00000 0.00000 -0.01094 -0.01129 -1.34157 D162 -1.69415 -0.00002 0.00000 -0.03869 -0.03884 -1.73300 D163 0.00732 -0.00002 0.00000 -0.00690 -0.00696 0.00036 D164 2.73798 -0.00002 0.00000 -0.01079 -0.01087 2.72711 D165 2.23137 0.00002 0.00000 -0.01374 -0.01408 2.21729 D166 1.86749 0.00000 0.00000 -0.04149 -0.04163 1.82586 D167 -2.71423 0.00000 0.00000 -0.00971 -0.00974 -2.72397 D168 0.01643 0.00000 0.00000 -0.01359 -0.01365 0.00278 D169 1.82680 0.00000 0.00000 0.00781 0.00768 1.83448 D170 -1.30347 0.00001 0.00000 0.00722 0.00703 -1.29644 D171 0.76496 -0.00002 0.00000 0.00145 0.00164 0.76660 D172 -2.36531 -0.00001 0.00000 0.00086 0.00099 -2.36431 D173 1.39838 -0.00002 0.00000 0.01516 0.01524 1.41362 D174 -1.73189 -0.00001 0.00000 0.01458 0.01460 -1.71729 D175 2.20695 0.00001 0.00000 0.01147 0.01130 2.21825 D176 -0.92332 0.00002 0.00000 0.01089 0.01066 -0.91266 D177 -0.09301 -0.00001 0.00000 0.00425 0.00440 -0.08862 D178 3.05990 0.00000 0.00000 0.00367 0.00375 3.06366 D179 -2.85440 0.00000 0.00000 0.00711 0.00726 -2.84714 D180 0.29852 0.00000 0.00000 0.00653 0.00661 0.30513 D181 0.14801 0.00002 0.00000 0.00012 -0.00005 0.14796 D182 -3.00366 0.00001 0.00000 0.00062 0.00051 -3.00314 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.110841 0.001800 NO RMS Displacement 0.020671 0.001200 NO Predicted change in Energy=-8.819941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.775558 -0.272597 -0.396355 2 6 0 -0.342890 0.136661 -0.109029 3 6 0 -1.989396 2.277671 -0.436731 4 6 0 -2.721574 0.955770 -0.577404 5 1 0 -1.760463 -0.841950 -1.319880 6 1 0 -2.144030 -0.937246 0.373348 7 1 0 -3.141382 0.931900 -1.577584 8 1 0 -3.556539 0.908503 0.109523 9 6 0 0.166607 1.286910 -0.653426 10 1 0 1.227498 1.423393 -0.727664 11 6 0 -0.678613 2.385276 -0.823145 12 1 0 -0.256733 3.349556 -1.027712 13 1 0 -2.597333 3.162455 -0.398577 14 1 0 0.331024 -0.645202 0.188237 15 6 0 -0.828711 3.254446 1.885491 16 6 0 -1.644546 2.024545 1.752108 17 6 0 -0.818829 0.943988 1.918355 18 6 0 0.553836 1.444754 2.164367 19 8 0 0.493988 2.828624 2.014624 20 1 0 -2.697541 2.055239 1.909095 21 1 0 -1.100376 -0.035158 2.228264 22 8 0 -1.134361 4.406387 1.882536 23 8 0 1.564924 0.872167 2.428859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517427 0.000000 3 C 2.559535 2.720716 0.000000 4 C 1.560965 2.558994 1.517661 0.000000 5 H 1.085029 2.105553 3.250292 2.169517 0.000000 6 H 1.081653 2.151760 3.319010 2.195677 1.738742 7 H 2.170620 3.258929 2.107063 1.084974 2.262718 8 H 2.196089 3.312257 2.151500 1.082253 2.886723 9 C 2.504027 1.370776 2.382627 2.908096 2.947847 10 H 3.464749 2.122382 3.341083 3.979499 3.796104 11 C 2.906841 2.383053 1.370783 2.505507 3.439787 12 H 3.978119 3.342768 2.121396 3.465318 4.462655 13 H 3.531982 3.784413 1.074191 2.217402 4.193377 14 H 2.217717 1.074168 3.783929 3.530959 2.586009 15 C 4.306201 3.732923 2.773805 3.864284 5.284224 16 C 3.148002 2.953345 2.230250 2.780089 4.203253 17 C 2.784474 2.233513 2.948791 3.138374 3.816073 18 C 3.864281 2.771923 3.731956 4.299387 4.767072 19 O 4.536654 3.529438 3.532689 4.534979 5.447438 20 H 3.403524 3.646663 2.460457 2.718839 4.438254 21 H 2.720455 2.462975 3.638919 3.388509 3.698101 22 O 5.243793 4.777375 3.262134 4.525185 6.180009 23 O 4.522294 3.259080 4.777054 5.236284 5.296172 6 7 8 9 10 6 H 0.000000 7 H 2.880027 0.000000 8 H 2.339140 1.737594 0.000000 9 C 3.367518 3.452954 3.819306 0.000000 10 H 4.260522 4.477839 4.883954 1.072207 0.000000 11 C 3.823375 2.957484 3.366480 1.396284 2.137193 12 H 4.888920 3.803764 4.259198 2.138648 2.450117 13 H 4.196296 2.580973 2.501707 3.349923 4.214495 14 H 2.499089 4.202734 4.187283 2.113879 2.433439 15 C 4.646173 4.768181 4.012300 3.362730 3.795962 16 C 3.304946 3.810674 2.756692 3.100157 3.841782 17 C 2.771687 4.197140 3.281492 2.775380 3.379156 18 C 4.019970 5.283924 4.626568 2.848652 2.969532 19 O 4.882080 5.451370 4.870631 3.098798 3.167468 20 H 3.408792 3.689961 2.300291 3.919208 4.770499 21 H 2.311643 4.425538 3.378209 3.414271 4.035328 22 O 5.643712 5.298360 4.609307 4.225488 4.614084 23 O 4.610363 6.180977 5.622279 3.409954 3.222009 11 12 13 14 15 11 C 0.000000 12 H 1.072225 0.000000 13 H 2.113233 2.430891 0.000000 14 H 3.350531 4.216881 4.839202 0.000000 15 C 2.848630 2.970346 2.890234 4.408277 0.000000 16 C 2.774001 3.377733 2.613061 3.670983 1.481903 17 C 3.100450 3.844739 3.667812 2.615530 2.310713 18 C 3.365819 3.804558 4.410108 2.884900 2.294383 19 O 3.102335 3.176595 3.935893 3.928068 1.395540 20 H 3.413229 4.032076 2.561507 4.407487 2.220626 21 H 3.917586 4.771730 4.400671 2.565691 3.318552 22 O 3.407829 3.218177 2.981800 5.525988 1.191804 23 O 4.230660 4.626421 5.528490 2.974106 3.420525 16 17 18 19 20 16 C 0.000000 17 C 1.370055 0.000000 18 C 2.310628 1.481721 0.000000 19 O 2.299737 2.298828 1.393235 0.000000 20 H 1.065076 2.182779 3.318029 3.285593 0.000000 21 H 2.182938 1.064913 2.220504 3.284644 2.650012 22 O 2.439359 3.476931 3.420630 2.271189 2.823497 23 O 3.476588 2.438862 1.191683 2.268528 4.454035 21 22 23 21 H 0.000000 22 O 4.455110 0.000000 23 O 2.822641 4.480548 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 -2.380977 0.780683 -0.518335 2 6 0 -1.255903 1.358815 0.319853 3 6 0 -1.254301 -1.361891 0.313046 4 6 0 -2.375800 -0.780243 -0.527918 5 1 0 -3.310461 1.124973 -0.076961 6 1 0 -2.348798 1.175972 -1.524658 7 1 0 -3.307755 -1.137599 -0.102566 8 1 0 -2.330684 -1.163053 -1.539200 9 6 0 -0.817094 0.693880 1.435350 10 1 0 -0.270053 1.217985 2.194092 11 6 0 -0.817681 -0.702402 1.432636 12 1 0 -0.273801 -1.232125 2.189772 13 1 0 -1.094134 -2.421179 0.234667 14 1 0 -1.094062 2.418014 0.244075 15 6 0 1.458942 -1.145488 -0.221254 16 6 0 0.346200 -0.685923 -1.085337 17 6 0 0.343358 0.684129 -1.085759 18 6 0 1.454329 1.148891 -0.222487 19 8 0 2.003199 0.004510 0.352176 20 1 0 -0.055409 -1.326776 -1.835273 21 1 0 -0.062757 1.323226 -1.834535 22 8 0 1.873833 -2.237659 0.014174 23 8 0 1.865651 2.242880 0.010127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362558 0.8943835 0.6721171 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 824.5007954363 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) = -605.610359366 A.U. after 12 cycles Convg = 0.8054D-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 -0.000270137 0.000310548 -0.000138558 2 6 0.000395996 0.000295378 0.000017924 3 6 0.000069806 0.000371152 -0.000216996 4 6 -0.000444523 -0.000226890 0.000480801 5 1 -0.000053303 0.000103556 -0.000048072 6 1 -0.000057164 0.000057052 0.000032784 7 1 0.000387612 -0.000110529 -0.000168462 8 1 0.000337457 -0.000089687 -0.000137861 9 6 -0.000012973 0.000054319 0.000034142 10 1 0.000037842 -0.000313759 0.000036746 11 6 -0.000321621 -0.000227045 -0.000028714 12 1 -0.000043772 -0.000022597 0.000034478 13 1 -0.000028237 -0.000130774 0.000029711 14 1 -0.000082654 0.000068229 -0.000057054 15 6 0.000238928 -0.000545310 -0.000319169 16 6 0.000494433 0.000355014 0.000351575 17 6 0.000536465 0.000370721 0.000270404 18 6 -0.000575033 -0.000426552 -0.000169629 19 8 -0.000968665 0.000893483 -0.000038037 20 1 -0.000022491 0.000036929 -0.000110278 21 1 -0.000047847 -0.000130331 -0.000000346 22 8 0.000287883 -0.000486971 0.000111330 23 8 0.000141997 -0.000205937 0.000033280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968665 RMS 0.000292770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000926076 RMS 0.000100878 Search for a saddle point. Step number 79 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 21 22 23 29 31 32 34 35 36 37 38 47 48 49 56 57 59 60 61 63 64 66 67 68 69 70 71 73 74 75 76 78 79 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02613 0.00046 0.00193 0.00457 0.00580 Eigenvalues --- 0.00709 0.00789 0.00859 0.00876 0.01130 Eigenvalues --- 0.01228 0.01292 0.01545 0.01612 0.01814 Eigenvalues --- 0.01987 0.02041 0.02254 0.02383 0.02598 Eigenvalues --- 0.02649 0.02793 0.03162 0.03245 0.03546 Eigenvalues --- 0.03613 0.03859 0.03985 0.05270 0.06311 Eigenvalues --- 0.06568 0.06872 0.07004 0.08782 0.10091 Eigenvalues --- 0.11934 0.12894 0.14037 0.15032 0.16840 Eigenvalues --- 0.19343 0.20703 0.23091 0.23656 0.25609 Eigenvalues --- 0.26469 0.26788 0.28024 0.28592 0.29946 Eigenvalues --- 0.30078 0.31209 0.32585 0.35151 0.37658 Eigenvalues --- 0.39892 0.40221 0.40504 0.40601 0.40678 Eigenvalues --- 0.42733 0.87091 0.96241 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R7 1 -0.32036 -0.31733 -0.23648 -0.23505 -0.20696 R25 R9 R15 R18 R22 1 -0.20559 -0.17444 -0.16298 -0.14449 -0.13062 RFO step: Lambda0=9.358764942D-07 Lambda=-1.85508074D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00280296 RMS(Int)= 0.00001323 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000725 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86752 0.00012 0.00000 0.00060 0.00061 2.86813 R2 2.94980 -0.00042 0.00000 -0.00142 -0.00141 2.94839 R3 2.05041 -0.00001 0.00000 -0.00009 -0.00009 2.05032 R4 2.04403 0.00001 0.00000 0.00004 0.00004 2.04407 R5 2.59039 -0.00024 0.00000 -0.00018 -0.00018 2.59021 R6 2.02988 -0.00008 0.00000 -0.00022 -0.00022 2.02966 R7 5.58101 -0.00009 0.00000 -0.00504 -0.00504 5.57597 R8 4.22073 0.00002 0.00000 -0.00401 -0.00401 4.21672 R9 4.65435 0.00007 0.00000 -0.00347 -0.00347 4.65088 R10 2.86796 0.00000 0.00000 0.00014 0.00014 2.86810 R11 2.59040 -0.00021 0.00000 -0.00009 -0.00009 2.59031 R12 2.02993 -0.00009 0.00000 -0.00028 -0.00028 2.02965 R13 4.21456 0.00005 0.00000 0.00080 0.00081 4.21537 R14 5.57241 0.00002 0.00000 0.00258 0.00257 5.57498 R15 4.64959 -0.00001 0.00000 -0.00021 -0.00021 4.64938 R16 2.05030 0.00001 0.00000 0.00002 0.00002 2.05032 R17 2.04516 -0.00023 0.00000 -0.00091 -0.00090 2.04426 R18 5.25361 -0.00002 0.00000 0.00312 0.00312 5.25672 R19 5.20939 -0.00006 0.00000 0.01451 0.01450 5.22389 R20 2.02618 -0.00001 0.00000 -0.00003 -0.00003 2.02615 R21 2.63860 0.00010 0.00000 -0.00004 -0.00004 2.63856 R22 5.24471 -0.00003 0.00000 -0.00034 -0.00034 5.24437 R23 2.02621 -0.00004 0.00000 -0.00007 -0.00007 2.02614 R24 4.93797 0.00001 0.00000 0.00005 0.00005 4.93802 R25 4.94263 -0.00002 0.00000 -0.00280 -0.00280 4.93984 R26 2.80039 -0.00065 0.00000 -0.00239 -0.00239 2.79800 R27 2.63719 -0.00093 0.00000 -0.00297 -0.00297 2.63422 R28 2.25218 -0.00054 0.00000 -0.00003 -0.00003 2.25215 R29 2.58903 -0.00008 0.00000 0.00031 0.00031 2.58934 R30 2.01270 0.00001 0.00000 -0.00006 -0.00006 2.01264 R31 2.80005 -0.00063 0.00000 -0.00209 -0.00209 2.79796 R32 2.01239 0.00006 0.00000 0.00037 0.00036 2.01276 R33 2.63283 0.00042 0.00000 0.00206 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1.64772 A56 0.84530 -0.00001 0.00000 -0.00029 -0.00029 0.84501 A57 2.22404 -0.00001 0.00000 -0.00273 -0.00273 2.22131 A58 1.60276 0.00000 0.00000 0.00202 0.00202 1.60478 A59 1.31974 -0.00001 0.00000 -0.00119 -0.00119 1.31855 A60 0.96792 -0.00001 0.00000 -0.00204 -0.00203 0.96588 A61 2.45195 -0.00001 0.00000 -0.00501 -0.00501 2.44694 A62 1.74266 -0.00004 0.00000 0.00363 0.00362 1.74628 A63 0.94441 0.00004 0.00000 -0.00113 -0.00112 0.94329 A64 1.48409 0.00000 0.00000 -0.00297 -0.00297 1.48112 A65 2.29572 0.00000 0.00000 0.00078 0.00077 2.29650 A66 1.31633 -0.00002 0.00000 0.00028 0.00028 1.31661 A67 1.88794 0.00000 0.00000 0.00010 0.00010 1.88804 A68 2.10262 0.00000 0.00000 0.00028 0.00027 2.10289 A69 2.21517 0.00001 0.00000 0.00041 0.00041 2.21558 A70 1.07369 -0.00003 0.00000 -0.00032 -0.00033 1.07337 A71 1.64633 0.00000 0.00000 0.00094 0.00094 1.64727 A72 0.85660 -0.00001 0.00000 -0.00020 -0.00020 0.85640 A73 1.49174 -0.00005 0.00000 -0.00015 -0.00015 1.49159 A74 1.92570 0.00001 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0.00000 0.00189 0.00189 0.48553 D96 -2.17224 0.00004 0.00000 0.00172 0.00172 -2.17051 D97 -3.08682 0.00001 0.00000 -0.00061 -0.00061 -3.08743 D98 -2.51849 -0.00004 0.00000 -0.00060 -0.00060 -2.51909 D99 -3.06831 0.00000 0.00000 -0.00082 -0.00082 -3.06914 D100 -1.62575 -0.00001 0.00000 0.00152 0.00152 -1.62423 D101 2.00155 0.00000 0.00000 0.00135 0.00135 2.00290 D102 2.66230 0.00001 0.00000 -0.00360 -0.00360 2.65870 D103 -3.05255 -0.00004 0.00000 -0.00359 -0.00359 -3.05614 D104 2.68082 0.00000 0.00000 -0.00382 -0.00382 2.67700 D105 -2.15981 0.00000 0.00000 -0.00147 -0.00147 -2.16128 D106 1.46750 0.00001 0.00000 -0.00164 -0.00164 1.46585 D107 0.45906 0.00002 0.00000 0.00261 0.00261 0.46167 D108 2.59680 0.00000 0.00000 0.00386 0.00386 2.60066 D109 1.99528 -0.00002 0.00000 0.00612 0.00612 2.00140 D110 -0.00607 -0.00001 0.00000 0.00531 0.00531 -0.00076 D111 -2.23577 -0.00003 0.00000 0.00531 0.00531 -2.23047 D112 -2.05935 0.00008 0.00000 0.02471 0.02473 -2.03462 D113 0.07839 0.00006 0.00000 0.02596 0.02598 0.10437 D114 -0.52313 0.00004 0.00000 0.02823 0.02824 -0.49489 D115 -2.52448 0.00005 0.00000 0.02742 0.02743 -2.49705 D116 1.52900 0.00003 0.00000 0.02741 0.02742 1.55642 D117 0.00259 0.00000 0.00000 -0.00223 -0.00223 0.00036 D118 2.89372 -0.00002 0.00000 -0.00233 -0.00233 2.89139 D119 -2.88849 0.00001 0.00000 -0.00244 -0.00244 -2.89093 D120 0.00264 0.00000 0.00000 -0.00254 -0.00255 0.00009 D121 -0.80340 -0.00001 0.00000 -0.00087 -0.00087 -0.80427 D122 2.08773 -0.00002 0.00000 -0.00097 -0.00097 2.08676 D123 2.54072 0.00007 0.00000 0.00351 0.00351 2.54423 D124 -1.40970 0.00009 0.00000 0.00328 0.00328 -1.40642 D125 2.13933 0.00009 0.00000 0.00617 0.00617 2.14550 D126 0.24425 0.00009 0.00000 0.00628 0.00628 0.25054 D127 -1.81672 0.00008 0.00000 0.00630 0.00630 -1.81042 D128 0.39819 -0.00004 0.00000 0.00017 0.00017 0.39836 D129 2.73095 -0.00003 0.00000 -0.00006 -0.00006 2.73089 D130 -0.00321 -0.00003 0.00000 0.00284 0.00284 -0.00037 D131 -1.89828 -0.00002 0.00000 0.00295 0.00295 -1.89533 D132 2.32394 -0.00004 0.00000 0.00296 0.00296 2.32690 D133 -0.76632 -0.00004 0.00000 -0.00066 -0.00066 -0.76698 D134 -1.83490 -0.00002 0.00000 -0.00033 -0.00033 -1.83523 D135 -1.78089 0.00000 0.00000 -0.00159 -0.00159 -1.78248 D136 -2.23189 0.00008 0.00000 -0.00067 -0.00066 -2.23254 D137 -2.21983 -0.00001 0.00000 -0.00005 -0.00005 -2.21988 D138 0.08785 -0.00001 0.00000 -0.00028 -0.00028 0.08757 D139 2.84406 0.00002 0.00000 0.00166 0.00166 2.84572 D140 2.36300 -0.00002 0.00000 0.00090 0.00089 2.36390 D141 1.29442 0.00000 0.00000 0.00123 0.00123 1.29565 D142 1.34844 0.00002 0.00000 -0.00004 -0.00004 1.34840 D143 0.89744 0.00010 0.00000 0.00089 0.00090 0.89834 D144 0.90950 0.00001 0.00000 0.00151 0.00151 0.91100 D145 -3.06601 0.00001 0.00000 0.00128 0.00127 -3.06473 D146 -0.30980 0.00004 0.00000 0.00322 0.00321 -0.30658 D147 -0.14769 0.00004 0.00000 0.00105 0.00105 -0.14664 D148 3.00483 0.00002 0.00000 -0.00033 -0.00033 3.00449 D149 0.93746 -0.00003 0.00000 -0.00236 -0.00236 0.93509 D150 0.54602 0.00001 0.00000 -0.00495 -0.00495 0.54108 D151 2.27938 0.00001 0.00000 -0.00244 -0.00243 2.27695 D152 -1.27706 0.00002 0.00000 -0.00235 -0.00235 -1.27941 D153 1.30737 -0.00006 0.00000 -0.00372 -0.00373 1.30364 D154 0.91593 -0.00002 0.00000 -0.00631 -0.00632 0.90962 D155 2.64929 -0.00003 0.00000 -0.00380 -0.00380 2.64549 D156 -0.90714 -0.00001 0.00000 -0.00372 -0.00372 -0.91087 D157 0.39903 -0.00001 0.00000 -0.00406 -0.00407 0.39496 D158 0.00760 0.00002 0.00000 -0.00665 -0.00665 0.00095 D159 1.74096 0.00002 0.00000 -0.00414 -0.00414 1.73682 D160 -1.81548 0.00004 0.00000 -0.00406 -0.00406 -1.81954 D161 -1.34157 -0.00001 0.00000 -0.00032 -0.00032 -1.34189 D162 -1.73300 0.00002 0.00000 -0.00291 -0.00291 -1.73590 D163 0.00036 0.00002 0.00000 -0.00039 -0.00039 -0.00003 D164 2.72711 0.00003 0.00000 -0.00031 -0.00031 2.72680 D165 2.21729 -0.00004 0.00000 -0.00237 -0.00238 2.21491 D166 1.82586 0.00000 0.00000 -0.00496 -0.00496 1.82089 D167 -2.72397 -0.00001 0.00000 -0.00245 -0.00245 -2.72642 D168 0.00278 0.00001 0.00000 -0.00237 -0.00237 0.00041 D169 1.83448 0.00000 0.00000 0.00053 0.00053 1.83500 D170 -1.29644 -0.00002 0.00000 0.00064 0.00064 -1.29580 D171 0.76660 0.00004 0.00000 0.00029 0.00030 0.76689 D172 -2.36431 0.00002 0.00000 0.00041 0.00041 -2.36390 D173 1.41362 0.00005 0.00000 0.00149 0.00149 1.41511 D174 -1.71729 0.00003 0.00000 0.00160 0.00160 -1.71569 D175 2.21825 -0.00001 0.00000 0.00117 0.00116 2.21941 D176 -0.91266 -0.00003 0.00000 0.00128 0.00128 -0.91138 D177 -0.08862 0.00003 0.00000 0.00113 0.00113 -0.08749 D178 3.06366 0.00001 0.00000 0.00124 0.00124 3.06490 D179 -2.84714 0.00002 0.00000 0.00108 0.00108 -2.84606 D180 0.30513 0.00000 0.00000 0.00120 0.00120 0.30633 D181 0.14796 -0.00004 0.00000 -0.00135 -0.00135 0.14661 D182 -3.00314 -0.00003 0.00000 -0.00145 -0.00145 -3.00459 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018557 0.001800 NO RMS Displacement 0.002806 0.001200 NO Predicted change in Energy=-8.875535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777689 -0.270827 -0.392828 2 6 0 -0.343856 0.137280 -0.107995 3 6 0 -1.988864 2.278977 -0.435460 4 6 0 -2.721272 0.957540 -0.580043 5 1 0 -1.764299 -0.844518 -1.313636 6 1 0 -2.147119 -0.930872 0.380399 7 1 0 -3.131562 0.933285 -1.584165 8 1 0 -3.560829 0.910344 0.100513 9 6 0 0.166163 1.286366 -0.654115 10 1 0 1.227388 1.418847 -0.730548 11 6 0 -0.678206 2.385579 -0.822407 12 1 0 -0.255650 3.349673 -1.026257 13 1 0 -2.596390 3.163779 -0.395411 14 1 0 0.329443 -0.645739 0.187189 15 6 0 -0.831227 3.252393 1.885789 16 6 0 -1.643961 2.021862 1.753342 17 6 0 -0.815848 0.942795 1.918697 18 6 0 0.555144 1.445911 2.162565 19 8 0 0.491278 2.830810 2.013830 20 1 0 -2.697084 2.050440 1.909642 21 1 0 -1.095182 -0.037016 2.229169 22 8 0 -1.139551 4.403604 1.884294 23 8 0 1.568176 0.875578 2.424737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517748 0.000000 3 C 2.558889 2.720322 0.000000 4 C 1.560220 2.558860 1.517735 0.000000 5 H 1.084983 2.105981 3.252359 2.168265 0.000000 6 H 1.081674 2.152031 3.315690 2.195041 1.738897 7 H 2.168442 3.253307 2.106221 1.084982 2.259022 8 H 2.195026 3.315119 2.152091 1.081776 2.882166 9 C 2.504333 1.370681 2.382694 2.907043 2.949969 10 H 3.464036 2.121036 3.342331 3.978364 3.796446 11 C 2.906870 2.382651 1.370735 2.504427 3.443026 12 H 3.978172 3.342223 2.121193 3.464202 4.466525 13 H 3.530835 3.783677 1.074042 2.217470 4.195468 14 H 2.217427 1.074051 3.783676 3.530724 2.583746 15 C 4.301275 3.730500 2.770534 3.862505 5.281252 16 C 3.143303 2.950677 2.230677 2.781738 4.199639 17 C 2.782295 2.231392 2.950153 3.142381 3.813400 18 C 3.862555 2.770588 3.730377 4.300617 4.765486 19 O 4.534354 3.529120 3.529114 4.534070 5.446805 20 H 3.396312 3.642625 2.460347 2.719107 4.431748 21 H 2.719440 2.461139 3.641804 3.394846 3.694759 22 O 5.238589 4.775339 3.258317 4.522185 6.177366 23 O 4.521916 3.258171 4.775226 5.237822 5.295238 6 7 8 9 10 6 H 0.000000 7 H 2.881618 0.000000 8 H 2.338159 1.738659 0.000000 9 C 3.367142 3.444510 3.821168 0.000000 10 H 4.259423 4.468208 4.886334 1.072190 0.000000 11 C 3.821426 2.950998 3.367137 1.396263 2.138761 12 H 4.886656 3.797507 4.259594 2.138610 2.452537 13 H 4.191646 2.583534 2.500810 3.350120 4.216442 14 H 2.500399 4.196376 4.190838 2.113642 2.431268 15 C 4.636537 4.765541 4.015362 3.363207 3.800659 16 C 3.294963 3.812730 2.764363 3.100541 3.844214 17 C 2.765732 4.199126 3.292684 2.775203 3.379340 18 C 4.015899 5.281342 4.634666 2.847885 2.970311 19 O 4.876422 5.447122 4.875299 3.099828 3.172870 20 H 3.395477 3.693710 2.306257 3.918526 4.771896 21 H 2.307271 4.430558 3.392356 3.414038 4.034079 22 O 5.633253 5.295416 4.609482 4.226770 4.620452 23 O 4.609338 6.177553 5.631156 3.407890 3.219798 11 12 13 14 15 11 C 0.000000 12 H 1.072187 0.000000 13 H 2.113610 2.431375 0.000000 14 H 3.350154 4.216409 4.838631 0.000000 15 C 2.847649 2.969977 2.885745 4.407701 0.000000 16 C 2.774789 3.378855 2.613089 3.669231 1.480637 17 C 3.100681 3.844430 3.668541 2.614049 2.309884 18 C 3.363657 3.801353 4.407547 2.885837 2.293906 19 O 3.100026 3.173208 3.930521 3.930547 1.393967 20 H 3.413543 4.033374 2.561822 4.404099 2.219613 21 H 3.918539 4.772030 4.403082 2.563159 3.317799 22 O 3.407564 3.219217 2.976004 5.525756 1.191786 23 O 4.227325 4.621347 5.525640 2.975817 3.420065 16 17 18 19 20 16 C 0.000000 17 C 1.370219 0.000000 18 C 2.309815 1.480614 0.000000 19 O 2.298150 2.298310 1.394326 0.000000 20 H 1.065042 2.183119 3.317591 3.284126 0.000000 21 H 2.183242 1.065105 2.219704 3.284456 2.650596 22 O 2.438088 3.476086 3.420143 2.269375 2.822044 23 O 3.475997 2.438066 1.191741 2.269688 4.453994 21 22 23 21 H 0.000000 22 O 4.454213 0.000000 23 O 2.822153 4.480048 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 -2.377878 0.779991 -0.522788 2 6 0 -1.254059 1.359938 0.316410 3 6 0 -1.253587 -1.360384 0.315471 4 6 0 -2.377225 -0.780228 -0.523801 5 1 0 -3.308138 1.128596 -0.086578 6 1 0 -2.341045 1.169677 -1.531156 7 1 0 -3.307707 -1.130424 -0.089345 8 1 0 -2.339225 -1.168481 -1.532788 9 6 0 -0.817383 0.697631 1.434189 10 1 0 -0.273260 1.225696 2.192258 11 6 0 -0.817338 -0.698632 1.433812 12 1 0 -0.273177 -1.226841 2.191750 13 1 0 -1.092790 -2.419486 0.237928 14 1 0 -1.093645 2.419145 0.239386 15 6 0 1.455970 -1.146631 -0.221625 16 6 0 0.345552 -0.685147 -1.085505 17 6 0 0.345220 0.685071 -1.085722 18 6 0 1.455389 1.147274 -0.221945 19 8 0 2.002453 0.000322 0.351960 20 1 0 -0.058209 -1.325478 -1.834684 21 1 0 -0.059143 1.325117 -1.834908 22 8 0 1.869232 -2.239611 0.012819 23 8 0 1.868113 2.240437 0.012367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365070 0.8950597 0.6725646 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 824.6862648845 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) = -605.610368017 A.U. after 11 cycles Convg = 0.5539D-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 -0.000003640 0.000040688 -0.000006252 2 6 -0.000036747 -0.000088630 -0.000012334 3 6 -0.000053348 0.000008340 -0.000042783 4 6 -0.000098952 -0.000035246 0.000082145 5 1 0.000012730 0.000012673 -0.000006526 6 1 -0.000011644 0.000007112 -0.000004423 7 1 0.000073285 0.000009038 -0.000028265 8 1 0.000062822 0.000004737 -0.000017808 9 6 -0.000023722 0.000027572 -0.000008636 10 1 -0.000009225 0.000035610 -0.000008236 11 6 0.000053436 -0.000044623 0.000018489 12 1 0.000000445 -0.000000934 0.000002087 13 1 -0.000002469 -0.000013414 0.000000112 14 1 -0.000009650 0.000022187 0.000015780 15 6 0.000015093 0.000127738 0.000009277 16 6 -0.000015863 -0.000093658 0.000015507 17 6 -0.000064613 0.000009876 -0.000001108 18 6 0.000055257 0.000093951 -0.000018673 19 8 0.000119355 -0.000106126 0.000029677 20 1 -0.000032078 -0.000017316 -0.000003272 21 1 -0.000011233 0.000023499 -0.000015564 22 8 0.000001918 -0.000069193 -0.000002038 23 8 -0.000021155 0.000046121 0.000002844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127738 RMS 0.000043765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093081 RMS 0.000014128 Search for a saddle point. Step number 80 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 19 21 22 29 31 32 34 35 36 37 38 47 48 49 56 57 59 60 61 63 64 66 67 68 69 70 71 74 75 76 78 79 80 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 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02545 0.00002 0.00198 0.00454 0.00584 Eigenvalues --- 0.00722 0.00794 0.00848 0.00872 0.01128 Eigenvalues --- 0.01235 0.01293 0.01549 0.01609 0.01806 Eigenvalues --- 0.01996 0.02044 0.02265 0.02398 0.02603 Eigenvalues --- 0.02650 0.02797 0.03163 0.03237 0.03547 Eigenvalues --- 0.03615 0.03852 0.04005 0.05292 0.06316 Eigenvalues --- 0.06593 0.06878 0.07010 0.08808 0.10097 Eigenvalues --- 0.11932 0.12903 0.14067 0.15069 0.16842 Eigenvalues --- 0.19352 0.20742 0.23124 0.23717 0.25627 Eigenvalues --- 0.26483 0.26818 0.28048 0.28615 0.29954 Eigenvalues --- 0.30079 0.31456 0.32695 0.35206 0.37674 Eigenvalues --- 0.39893 0.40221 0.40504 0.40602 0.40678 Eigenvalues --- 0.42762 0.87367 0.96418 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R7 1 -0.32341 -0.31691 -0.23954 -0.23494 -0.20983 R25 R9 R15 R18 R22 1 -0.20377 -0.17862 -0.16444 -0.14947 -0.12867 RFO step: Lambda0=8.579185204D-09 Lambda=-2.48459937D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01211867 RMS(Int)= 0.00015149 Iteration 2 RMS(Cart)= 0.00013368 RMS(Int)= 0.00007587 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86813 -0.00002 0.00000 -0.00021 -0.00009 2.86804 R2 2.94839 -0.00004 0.00000 0.00028 0.00043 2.94882 R3 2.05032 0.00000 0.00000 -0.00013 -0.00013 2.05019 R4 2.04407 0.00000 0.00000 0.00012 0.00012 2.04418 R5 2.59021 0.00002 0.00000 0.00133 0.00143 2.59164 R6 2.02966 -0.00001 0.00000 -0.00015 -0.00010 2.02956 R7 5.57597 -0.00002 0.00000 -0.00642 -0.00667 5.56930 R8 4.21672 0.00001 0.00000 -0.00515 -0.00517 4.21155 R9 4.65088 -0.00001 0.00000 -0.01561 -0.01554 4.63534 R10 2.86810 -0.00002 0.00000 -0.00048 -0.00046 2.86764 R11 2.59031 0.00002 0.00000 -0.00036 -0.00030 2.59001 R12 2.02965 -0.00001 0.00000 -0.00033 -0.00030 2.02935 R13 4.21537 0.00001 0.00000 0.00476 0.00474 4.22011 R14 5.57498 -0.00001 0.00000 0.00639 0.00623 5.58121 R15 4.64938 0.00001 0.00000 0.01071 0.01074 4.66013 R16 2.05032 0.00000 0.00000 0.00002 0.00002 2.05034 R17 2.04426 -0.00004 0.00000 -0.00063 -0.00037 2.04389 R18 5.25672 0.00000 0.00000 0.00462 0.00445 5.26118 R19 5.22389 -0.00001 0.00000 0.02949 0.02942 5.25330 R20 2.02615 0.00000 0.00000 0.00004 0.00004 2.02619 R21 2.63856 -0.00005 0.00000 -0.00085 -0.00074 2.63781 R22 5.24437 0.00001 0.00000 -0.00877 -0.00871 5.23566 R23 2.02614 0.00000 0.00000 -0.00002 -0.00002 2.02612 R24 4.93802 0.00001 0.00000 0.00217 0.00219 4.94021 R25 4.93984 0.00000 0.00000 -0.00235 -0.00231 4.93752 R26 2.79800 0.00008 0.00000 0.00155 0.00151 2.79951 R27 2.63422 0.00008 0.00000 0.00210 0.00217 2.63638 R28 2.25215 -0.00007 0.00000 -0.00031 -0.00031 2.25184 R29 2.58934 -0.00005 0.00000 -0.00037 -0.00031 2.58902 R30 2.01264 0.00002 0.00000 0.00039 0.00043 2.01307 R31 2.79796 0.00009 0.00000 0.00392 0.00391 2.80187 R32 2.01276 -0.00001 0.00000 -0.00061 -0.00060 2.01216 R33 2.63489 -0.00009 0.00000 -0.00318 -0.00311 2.63178 R34 2.25206 -0.00004 0.00000 -0.00024 -0.00024 2.25183 A1 1.96293 0.00001 0.00000 0.00020 0.00006 1.96299 A2 1.86480 -0.00001 0.00000 0.00136 0.00146 1.86626 A3 1.93112 0.00001 0.00000 -0.00086 -0.00087 1.93025 A4 1.89855 0.00000 0.00000 0.00012 0.00014 1.89869 A5 1.93868 -0.00001 0.00000 -0.00035 -0.00030 1.93838 A6 1.86319 0.00001 0.00000 -0.00040 -0.00043 1.86276 A7 2.09690 -0.00001 0.00000 0.00208 0.00205 2.09895 A8 2.03506 0.00001 0.00000 -0.00047 -0.00039 2.03467 A9 1.44433 0.00000 0.00000 -0.00934 -0.00944 1.43489 A10 1.63854 0.00000 0.00000 -0.00125 -0.00134 1.63720 A11 1.44121 0.00000 0.00000 0.00500 0.00498 1.44619 A12 2.07993 0.00000 0.00000 -0.00065 -0.00068 2.07925 A13 1.45035 0.00000 0.00000 0.00512 0.00516 1.45551 A14 2.15474 -0.00001 0.00000 -0.00188 -0.00198 2.15277 A15 2.17544 -0.00001 0.00000 0.00254 0.00250 2.17794 A16 1.44925 0.00000 0.00000 -0.00572 -0.00567 1.44358 A17 0.81163 -0.00001 0.00000 0.00132 0.00137 0.81300 A18 2.09698 -0.00001 0.00000 -0.00279 -0.00275 2.09423 A19 2.03515 0.00000 0.00000 0.00149 0.00151 2.03666 A20 1.44401 0.00000 0.00000 0.00854 0.00847 1.45248 A21 1.44145 0.00000 0.00000 -0.00617 -0.00621 1.43524 A22 2.07980 0.00000 0.00000 0.00080 0.00077 2.08058 A23 1.70935 -0.00001 0.00000 0.00193 0.00192 1.71127 A24 1.45081 0.00000 0.00000 -0.00578 -0.00573 1.44508 A25 2.15499 0.00000 0.00000 0.00186 0.00175 2.15674 A26 2.17520 -0.00001 0.00000 -0.00250 -0.00256 2.17264 A27 1.44865 0.00000 0.00000 0.00619 0.00625 1.45490 A28 0.81177 0.00000 0.00000 -0.00128 -0.00125 0.81052 A29 1.96297 0.00001 0.00000 0.00029 0.00013 1.96310 A30 1.89879 0.00000 0.00000 -0.00045 -0.00033 1.89847 A31 1.93855 0.00000 0.00000 0.00086 0.00096 1.93952 A32 1.53715 0.00000 0.00000 -0.01334 -0.01346 1.52369 A33 1.86514 -0.00001 0.00000 -0.00258 -0.00241 1.86273 A34 1.93111 0.00000 0.00000 -0.00026 -0.00031 1.93080 A35 1.86269 0.00001 0.00000 0.00210 0.00191 1.86460 A36 2.76880 -0.00001 0.00000 0.00447 0.00419 2.77299 A37 2.09471 0.00001 0.00000 0.00006 0.00008 2.09479 A38 2.07486 0.00000 0.00000 0.00120 0.00116 2.07602 A39 2.08597 -0.00001 0.00000 -0.00156 -0.00155 2.08442 A40 2.01708 0.00000 0.00000 -0.00113 -0.00109 2.01599 A41 1.56601 0.00000 0.00000 -0.00013 -0.00018 1.56584 A42 2.07485 0.00000 0.00000 -0.00047 -0.00052 2.07433 A43 2.09490 0.00000 0.00000 0.00105 0.00108 2.09597 A44 2.08572 0.00000 0.00000 -0.00014 -0.00012 2.08560 A45 1.85213 0.00000 0.00000 -0.00024 -0.00032 1.85181 A46 2.29251 -0.00002 0.00000 0.00023 0.00027 2.29278 A47 2.13850 0.00002 0.00000 0.00000 0.00004 2.13854 A48 1.07330 0.00000 0.00000 0.00107 0.00111 1.07441 A49 0.92370 0.00000 0.00000 0.00036 0.00040 0.92410 A50 1.23613 -0.00001 0.00000 0.00192 0.00195 1.23809 A51 1.49170 -0.00001 0.00000 0.00087 0.00092 1.49261 A52 1.92344 -0.00001 0.00000 0.01117 0.01126 1.93470 A53 2.14766 -0.00001 0.00000 -0.01296 -0.01303 2.13463 A54 0.86643 -0.00001 0.00000 -0.00492 -0.00487 0.86156 A55 1.64772 0.00001 0.00000 -0.00877 -0.00870 1.63903 A56 0.84501 0.00000 0.00000 -0.00038 -0.00035 0.84466 A57 2.22131 0.00000 0.00000 -0.00858 -0.00858 2.21274 A58 1.60478 0.00000 0.00000 0.01059 0.01052 1.61529 A59 1.31855 0.00000 0.00000 -0.00577 -0.00574 1.31281 A60 0.96588 -0.00001 0.00000 -0.00582 -0.00577 0.96012 A61 2.44694 0.00001 0.00000 -0.02077 -0.02078 2.42617 A62 1.74628 0.00000 0.00000 0.02030 0.02016 1.76644 A63 0.94329 0.00000 0.00000 -0.00850 -0.00827 0.93502 A64 1.48112 0.00001 0.00000 -0.01477 -0.01472 1.46640 A65 2.29650 0.00000 0.00000 0.00060 0.00039 2.29689 A66 1.31661 0.00000 0.00000 0.00985 0.00991 1.32652 A67 1.88804 -0.00001 0.00000 0.00008 0.00016 1.88820 A68 2.10289 0.00001 0.00000 0.00128 0.00123 2.10412 A69 2.21558 0.00000 0.00000 -0.00006 -0.00010 2.21548 A70 1.07337 0.00000 0.00000 -0.00040 -0.00037 1.07300 A71 1.64727 0.00001 0.00000 0.01069 0.01080 1.65807 A72 0.85640 0.00000 0.00000 -0.00033 -0.00030 0.85610 A73 1.49159 0.00000 0.00000 -0.00032 -0.00028 1.49131 A74 1.92378 0.00000 0.00000 -0.01011 -0.01008 1.91370 A75 2.14716 -0.00001 0.00000 0.01115 0.01112 2.15828 A76 0.80393 0.00000 0.00000 0.00109 0.00110 0.80503 A77 1.57528 0.00000 0.00000 0.00658 0.00650 1.58178 A78 1.35203 0.00000 0.00000 0.00158 0.00171 1.35374 A79 2.06795 0.00000 0.00000 -0.00536 -0.00540 2.06255 A80 2.29618 0.00000 0.00000 -0.00027 -0.00052 2.29566 A81 1.48058 0.00001 0.00000 0.01633 0.01642 1.49700 A82 1.31704 0.00000 0.00000 -0.01160 -0.01153 1.30551 A83 1.88798 -0.00001 0.00000 -0.00076 -0.00079 1.88719 A84 2.21571 0.00000 0.00000 0.00013 0.00015 2.21585 A85 2.10299 0.00001 0.00000 -0.00042 -0.00041 2.10258 A86 1.85201 0.00004 0.00000 0.00080 0.00077 1.85278 A87 2.29258 0.00001 0.00000 -0.00083 -0.00082 2.29176 A88 2.13855 -0.00005 0.00000 0.00004 0.00005 2.13860 A89 1.93226 -0.00002 0.00000 0.00026 0.00032 1.93258 D1 -0.56554 0.00000 0.00000 0.02243 0.02247 -0.54307 D2 2.97581 -0.00001 0.00000 0.02005 0.02001 2.99582 D3 0.78970 0.00000 0.00000 0.02215 0.02216 0.81185 D4 1.20589 -0.00001 0.00000 0.01917 0.01916 1.22505 D5 1.60842 -0.00001 0.00000 0.02378 0.02372 1.63214 D6 1.51642 0.00000 0.00000 0.02356 0.02362 1.54004 D7 -1.22542 -0.00001 0.00000 0.02119 0.02116 -1.20425 D8 2.87166 0.00000 0.00000 0.02329 0.02331 2.89496 D9 -2.99533 -0.00001 0.00000 0.02031 0.02031 -2.97503 D10 -2.59281 -0.00001 0.00000 0.02492 0.02487 -2.56793 D11 -2.74492 0.00001 0.00000 0.02341 0.02348 -2.72144 D12 0.79643 0.00000 0.00000 0.02103 0.02102 0.81745 D13 -1.38968 0.00001 0.00000 0.02313 0.02317 -1.36651 D14 -0.97349 0.00000 0.00000 0.02015 0.02017 -0.95332 D15 -0.57096 0.00000 0.00000 0.02476 0.02473 -0.54623 D16 0.00076 0.00000 0.00000 -0.02916 -0.02917 -0.02842 D17 2.06353 -0.00001 0.00000 -0.03248 -0.03229 2.03124 D18 -2.17440 0.00000 0.00000 -0.02969 -0.02960 -2.20400 D19 -0.84455 0.00000 0.00000 -0.02161 -0.02156 -0.86612 D20 -2.06141 0.00001 0.00000 -0.03105 -0.03111 -2.09253 D21 0.00136 0.00000 0.00000 -0.03437 -0.03423 -0.03287 D22 2.04662 0.00001 0.00000 -0.03158 -0.03154 2.01508 D23 -2.90673 0.00001 0.00000 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0.00000 0.00005 -0.00001 1.13100 D79 -1.75866 0.00000 0.00000 -0.00191 -0.00194 -1.76061 D80 0.75119 0.00001 0.00000 0.00628 0.00626 0.75744 D81 -2.13850 0.00000 0.00000 0.00432 0.00432 -2.13417 D82 1.17692 0.00000 0.00000 -0.01048 -0.01055 1.16637 D83 -1.71276 0.00000 0.00000 -0.01244 -0.01248 -1.72524 D84 -0.98141 0.00000 0.00000 0.00150 0.00149 -0.97992 D85 -2.52320 0.00001 0.00000 -0.00287 -0.00287 -2.52607 D86 0.94945 -0.00001 0.00000 0.01899 0.01905 0.96850 D87 1.14624 -0.00001 0.00000 -0.00934 -0.00933 1.13691 D88 1.71458 0.00000 0.00000 -0.00721 -0.00719 1.70739 D89 1.16454 -0.00001 0.00000 -0.00927 -0.00925 1.15529 D90 2.60944 0.00000 0.00000 0.00942 0.00947 2.61891 D91 -0.04661 0.00000 0.00000 0.00899 0.00908 -0.03753 D92 -0.97766 0.00000 0.00000 -0.00587 -0.00588 -0.98355 D93 -0.40932 0.00001 0.00000 -0.00374 -0.00375 -0.41307 D94 -0.95937 0.00000 0.00000 -0.00580 -0.00580 -0.96517 D95 0.48553 0.00001 0.00000 0.01289 0.01292 0.49845 D96 -2.17051 0.00000 0.00000 0.01246 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0.00000 0.00000 -0.00873 -0.00872 2.26823 D152 -1.27941 0.00000 0.00000 -0.01156 -0.01155 -1.29096 D153 1.30364 -0.00001 0.00000 -0.01723 -0.01739 1.28624 D154 0.90962 -0.00001 0.00000 -0.03564 -0.03572 0.87389 D155 2.64549 -0.00001 0.00000 -0.01330 -0.01336 2.63213 D156 -0.91087 -0.00001 0.00000 -0.01613 -0.01619 -0.92706 D157 0.39496 0.00000 0.00000 -0.02873 -0.02876 0.36620 D158 0.00095 0.00000 0.00000 -0.04714 -0.04710 -0.04615 D159 1.73682 0.00000 0.00000 -0.02480 -0.02473 1.71209 D160 -1.81954 0.00000 0.00000 -0.02763 -0.02756 -1.84710 D161 -1.34189 0.00000 0.00000 -0.00810 -0.00822 -1.35011 D162 -1.73590 -0.00001 0.00000 -0.02651 -0.02655 -1.76246 D163 -0.00003 0.00000 0.00000 -0.00417 -0.00419 -0.00422 D164 2.72680 0.00000 0.00000 -0.00701 -0.00702 2.71977 D165 2.21491 0.00000 0.00000 -0.01174 -0.01186 2.20305 D166 1.82089 -0.00001 0.00000 -0.03015 -0.03019 1.79070 D167 -2.72642 0.00000 0.00000 -0.00781 -0.00783 -2.73425 D168 0.00041 0.00000 0.00000 -0.01065 -0.01066 -0.01025 D169 1.83500 0.00000 0.00000 0.00681 0.00674 1.84175 D170 -1.29580 0.00000 0.00000 0.00675 0.00667 -1.28913 D171 0.76689 0.00000 0.00000 0.00202 0.00210 0.76899 D172 -2.36390 0.00000 0.00000 0.00196 0.00203 -2.36188 D173 1.41511 0.00000 0.00000 0.01164 0.01166 1.42677 D174 -1.71569 0.00000 0.00000 0.01158 0.01158 -1.70411 D175 2.21941 0.00000 0.00000 0.00928 0.00921 2.22862 D176 -0.91138 0.00000 0.00000 0.00922 0.00913 -0.90225 D177 -0.08749 0.00000 0.00000 0.00381 0.00386 -0.08363 D178 3.06490 0.00000 0.00000 0.00375 0.00378 3.06868 D179 -2.84606 0.00000 0.00000 0.00626 0.00631 -2.83975 D180 0.30633 0.00000 0.00000 0.00620 0.00623 0.31256 D181 0.14661 0.00000 0.00000 -0.00199 -0.00205 0.14456 D182 -3.00459 0.00000 0.00000 -0.00194 -0.00199 -3.00658 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.060667 0.001800 NO RMS Displacement 0.012152 0.001200 NO Predicted change in Energy=-1.222725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.788667 -0.267983 -0.383009 2 6 0 -0.349815 0.130199 -0.109938 3 6 0 -1.981860 2.283199 -0.433780 4 6 0 -2.719964 0.966676 -0.591102 5 1 0 -1.785459 -0.860350 -1.291922 6 1 0 -2.162304 -0.908370 0.404679 7 1 0 -3.107367 0.945018 -1.604343 8 1 0 -3.573812 0.927009 0.071611 9 6 0 0.165578 1.277293 -0.657098 10 1 0 1.227305 1.402894 -0.738345 11 6 0 -0.670264 2.383513 -0.818654 12 1 0 -0.240383 3.345453 -1.017234 13 1 0 -2.583903 3.171266 -0.387829 14 1 0 0.320080 -0.657671 0.179834 15 6 0 -0.848088 3.249147 1.893103 16 6 0 -1.644790 2.007669 1.756561 17 6 0 -0.802354 0.939180 1.916803 18 6 0 0.564643 1.461272 2.155748 19 8 0 0.481454 2.844268 2.014484 20 1 0 -2.698706 2.020746 1.911123 21 1 0 -1.067211 -0.043666 2.229273 22 8 0 -1.171655 4.395987 1.897867 23 8 0 1.586546 0.903343 2.409468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517700 0.000000 3 C 2.558990 2.721002 0.000000 4 C 1.560449 2.559066 1.517491 0.000000 5 H 1.084912 2.106976 3.264488 2.168519 0.000000 6 H 1.081735 2.151411 3.304797 2.195077 1.738613 7 H 2.168409 3.240566 2.104213 1.084992 2.259293 8 H 2.195775 3.325961 2.151506 1.081581 2.872644 9 C 2.506408 1.371437 2.381850 2.902963 2.962949 10 H 3.466148 2.121781 3.341622 3.974028 3.808604 11 C 2.910506 2.383776 1.370575 2.502095 3.462700 12 H 3.982003 3.342606 2.121685 3.462440 4.489041 13 H 3.529994 3.783709 1.073885 2.218118 4.208185 14 H 2.217084 1.073996 3.784728 3.531956 2.576905 15 C 4.293668 3.740091 2.762767 3.858091 5.283088 16 C 3.126827 2.947146 2.233188 2.784095 4.187908 17 C 2.778343 2.228658 2.953449 3.157146 3.807981 18 C 3.869584 2.782323 3.723694 4.310273 4.774865 19 O 4.537348 3.545468 3.518055 4.534700 5.458517 20 H 3.365930 3.629895 2.466033 2.715261 4.403888 21 H 2.719344 2.452915 3.652771 3.421535 3.685332 22 O 5.228357 4.785776 3.249137 4.511364 6.179045 23 O 4.534534 3.270268 4.766717 5.249139 5.308608 6 7 8 9 10 6 H 0.000000 7 H 2.892121 0.000000 8 H 2.339210 1.739746 0.000000 9 C 3.365045 3.423427 3.825801 0.000000 10 H 4.258860 4.443983 4.892158 1.072212 0.000000 11 C 3.815655 2.937014 3.368170 1.395871 2.137482 12 H 4.879613 3.785021 4.259836 2.138174 2.450596 13 H 4.177229 2.590386 2.495534 3.349520 4.216076 14 H 2.505121 4.183216 4.205391 2.113862 2.431469 15 C 4.607333 4.758727 4.017428 3.379239 3.826281 16 C 3.255562 3.816286 2.779929 3.104293 3.852173 17 C 2.747621 4.208514 3.329543 2.770593 3.374071 18 C 4.014684 5.280953 4.664319 2.846965 2.969563 19 O 4.864486 5.438998 4.888335 3.113285 3.195609 20 H 3.337187 3.699013 2.312115 3.918240 4.776502 21 H 2.296973 4.453801 3.446848 3.405267 4.020460 22 O 5.598857 5.284094 4.597758 4.247623 4.654377 23 O 4.621186 6.176183 5.665283 3.400414 3.207387 11 12 13 14 15 11 C 0.000000 12 H 1.072175 0.000000 13 H 2.113807 2.432813 0.000000 14 H 3.350606 4.215696 4.839020 0.000000 15 C 2.852117 2.974667 2.867363 4.423024 0.000000 16 C 2.778973 3.384667 2.614249 3.667536 1.481435 17 C 3.096170 3.835953 3.669803 2.612824 2.310542 18 C 3.350013 3.777039 4.393996 2.907571 2.293750 19 O 3.092801 3.156509 3.908253 3.956711 1.395113 20 H 3.420213 4.046415 2.573335 4.391394 2.221279 21 H 3.916455 4.765457 4.414222 2.549859 3.317174 22 O 3.417738 3.235538 2.952761 5.542236 1.191621 23 O 4.207715 4.587359 5.510081 3.001994 3.420069 16 17 18 19 20 16 C 0.000000 17 C 1.370053 0.000000 18 C 2.310735 1.482685 0.000000 19 O 2.299421 2.299362 1.392679 0.000000 20 H 1.065269 2.183109 3.319984 3.286683 0.000000 21 H 2.182894 1.064787 2.221079 3.284001 2.650432 22 O 2.438830 3.476530 3.419618 2.270286 2.823798 23 O 3.476688 2.439436 1.191615 2.268135 4.456492 21 22 23 21 H 0.000000 22 O 4.453230 0.000000 23 O 2.823424 4.479729 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 -2.376607 0.763963 -0.544829 2 6 0 -1.264607 1.365785 0.294623 3 6 0 -1.244650 -1.354811 0.337157 4 6 0 -2.378727 -0.795898 -0.502047 5 1 0 -3.313426 1.126021 -0.134564 6 1 0 -2.322518 1.124845 -1.563156 7 1 0 -3.302323 -1.131348 -0.041992 8 1 0 -2.356075 -1.213261 -1.499600 9 6 0 -0.825847 0.722928 1.423810 10 1 0 -0.289270 1.266475 2.176327 11 6 0 -0.810804 -0.672716 1.443955 12 1 0 -0.259406 -1.183729 2.208406 13 1 0 -1.073421 -2.413030 0.273264 14 1 0 -1.114015 2.425328 0.204299 15 6 0 1.452889 -1.151105 -0.223800 16 6 0 0.341397 -0.684435 -1.084876 17 6 0 0.347432 0.685605 -1.085813 18 6 0 1.460652 1.142628 -0.219656 19 8 0 2.004394 -0.005648 0.350751 20 1 0 -0.070508 -1.323303 -1.831187 21 1 0 -0.050861 1.327050 -1.836600 22 8 0 1.862710 -2.245572 0.008901 23 8 0 1.876027 2.234130 0.017054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365872 0.8944831 0.6722525 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 824.5770417654 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) = -605.610345688 A.U. after 12 cycles Convg = 0.3912D-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 -0.000220588 -0.000014441 0.000109962 2 6 0.000268265 0.000759786 -0.000086541 3 6 0.000148565 -0.000061055 -0.000010733 4 6 0.000217330 0.000107042 -0.000122353 5 1 0.000001166 0.000061951 -0.000065046 6 1 -0.000016438 -0.000085290 -0.000063446 7 1 -0.000140027 -0.000106206 0.000042119 8 1 -0.000008076 -0.000209652 -0.000012654 9 6 0.000110473 -0.000350859 0.000103041 10 1 0.000040150 -0.000173096 0.000084398 11 6 -0.000332417 0.000115438 -0.000023070 12 1 -0.000012926 -0.000005500 -0.000015736 13 1 -0.000070700 0.000035159 -0.000011276 14 1 0.000002469 -0.000049586 0.000009199 15 6 -0.000076622 -0.000654982 -0.000176826 16 6 0.000426588 0.000635881 0.000105738 17 6 0.000612352 0.000313494 0.000048522 18 6 -0.000726296 -0.000720762 -0.000121578 19 8 -0.000580056 0.000645836 -0.000100367 20 1 0.000202891 0.000093973 0.000066059 21 1 -0.000047775 -0.000210972 0.000113963 22 8 0.000077759 0.000084232 0.000068278 23 8 0.000123914 -0.000210392 0.000058349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759786 RMS 0.000263525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000869375 RMS 0.000084784 Search for a saddle point. Step number 81 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 19 21 22 29 31 35 36 38 47 48 49 50 56 57 58 59 60 61 64 66 67 68 69 70 71 74 75 76 79 80 81 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 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02531 0.00043 0.00180 0.00478 0.00589 Eigenvalues --- 0.00723 0.00808 0.00814 0.00863 0.01128 Eigenvalues --- 0.01238 0.01290 0.01553 0.01607 0.01799 Eigenvalues --- 0.01991 0.02045 0.02265 0.02414 0.02593 Eigenvalues --- 0.02655 0.02808 0.03165 0.03220 0.03544 Eigenvalues --- 0.03633 0.03846 0.04006 0.05294 0.06326 Eigenvalues --- 0.06583 0.06898 0.07023 0.08819 0.10098 Eigenvalues --- 0.11935 0.12933 0.14124 0.15074 0.16851 Eigenvalues --- 0.19336 0.20757 0.23114 0.23739 0.25671 Eigenvalues --- 0.26531 0.26855 0.28122 0.28684 0.29966 Eigenvalues --- 0.30094 0.31566 0.32933 0.35307 0.37716 Eigenvalues --- 0.39894 0.40222 0.40505 0.40603 0.40679 Eigenvalues --- 0.42856 0.87616 0.96793 Eigenvectors required to have negative eigenvalues: R8 R13 R14 R24 R7 1 -0.32320 -0.31728 -0.23284 -0.23011 -0.21182 R25 R9 R15 R18 R22 1 -0.20993 -0.18666 -0.15438 -0.14992 -0.13383 RFO step: Lambda0=1.043040813D-08 Lambda=-4.22660172D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01096568 RMS(Int)= 0.00012710 Iteration 2 RMS(Cart)= 0.00010383 RMS(Int)= 0.00006045 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86804 0.00012 0.00000 -0.00006 0.00003 2.86807 R2 2.94882 -0.00012 0.00000 -0.00062 -0.00049 2.94833 R3 2.05019 0.00002 0.00000 0.00012 0.00012 2.05031 R4 2.04418 0.00001 0.00000 -0.00011 -0.00011 2.04408 R5 2.59164 -0.00031 0.00000 -0.00128 -0.00120 2.59044 R6 2.02956 0.00005 0.00000 0.00000 0.00004 2.02960 R7 5.56930 -0.00001 0.00000 0.00566 0.00545 5.57475 R8 4.21155 -0.00003 0.00000 0.00381 0.00380 4.21535 R9 4.63534 0.00009 0.00000 0.01338 0.01344 4.64878 R10 2.86764 0.00002 0.00000 0.00034 0.00036 2.86800 R11 2.59001 -0.00015 0.00000 0.00028 0.00032 2.59033 R12 2.02935 0.00007 0.00000 0.00024 0.00027 2.02961 R13 4.22011 0.00000 0.00000 -0.00364 -0.00366 4.21646 R14 5.58121 0.00004 0.00000 -0.00507 -0.00520 5.57601 R15 4.66013 -0.00003 0.00000 -0.00922 -0.00919 4.65093 R16 2.05034 0.00001 0.00000 -0.00002 -0.00002 2.05032 R17 2.04389 -0.00002 0.00000 -0.00003 0.00018 2.04407 R18 5.26118 0.00004 0.00000 -0.00240 -0.00254 5.25864 R19 5.25330 0.00008 0.00000 -0.02329 -0.02335 5.22996 R20 2.02619 0.00001 0.00000 -0.00004 -0.00004 2.02615 R21 2.63781 0.00023 0.00000 0.00048 0.00057 2.63838 R22 5.23566 -0.00009 0.00000 0.00734 0.00739 5.24305 R23 2.02612 -0.00001 0.00000 0.00002 0.00002 2.02614 R24 4.94021 0.00001 0.00000 -0.00128 -0.00126 4.93895 R25 4.93752 -0.00002 0.00000 0.00067 0.00070 4.93822 R26 2.79951 -0.00057 0.00000 -0.00124 -0.00127 2.79824 R27 2.63638 -0.00048 0.00000 -0.00186 -0.00181 2.63457 R28 2.25184 0.00006 0.00000 0.00020 0.00020 2.25203 R29 2.58902 0.00010 0.00000 0.00022 0.00026 2.58929 R30 2.01307 -0.00014 0.00000 -0.00036 -0.00033 2.01274 R31 2.80187 -0.00087 0.00000 -0.00353 -0.00353 2.79834 R32 2.01216 0.00012 0.00000 0.00056 0.00058 2.01273 R33 2.63178 0.00047 0.00000 0.00260 0.00265 2.63443 R34 2.25183 0.00022 0.00000 0.00023 0.00023 2.25205 A1 1.96299 -0.00002 0.00000 0.00011 0.00001 1.96300 A2 1.86626 0.00001 0.00000 -0.00150 -0.00143 1.86483 A3 1.93025 0.00001 0.00000 0.00089 0.00089 1.93114 A4 1.89869 -0.00003 0.00000 -0.00025 -0.00023 1.89846 A5 1.93838 0.00002 0.00000 0.00020 0.00025 1.93863 A6 1.86276 -0.00001 0.00000 0.00047 0.00045 1.86321 A7 2.09895 0.00003 0.00000 -0.00198 -0.00200 2.09695 A8 2.03467 -0.00002 0.00000 0.00040 0.00047 2.03514 A9 1.43489 0.00000 0.00000 0.00890 0.00882 1.44371 A10 1.63720 0.00000 0.00000 0.00160 0.00152 1.63872 A11 1.44619 -0.00002 0.00000 -0.00432 -0.00433 1.44186 A12 2.07925 -0.00003 0.00000 0.00064 0.00061 2.07986 A13 1.45551 0.00004 0.00000 -0.00466 -0.00463 1.45088 A14 2.15277 0.00008 0.00000 0.00206 0.00198 2.15475 A15 2.17794 0.00001 0.00000 -0.00253 -0.00256 2.17538 A16 1.44358 -0.00003 0.00000 0.00484 0.00488 1.44846 A17 0.81300 0.00004 0.00000 -0.00122 -0.00118 0.81182 A18 2.09423 0.00000 0.00000 0.00226 0.00229 2.09651 A19 2.03666 0.00001 0.00000 -0.00138 -0.00137 2.03530 A20 1.45248 -0.00001 0.00000 -0.00736 -0.00741 1.44507 A21 1.43524 0.00003 0.00000 0.00619 0.00615 1.44139 A22 2.08058 -0.00001 0.00000 -0.00054 -0.00056 2.08002 A23 1.71127 0.00001 0.00000 -0.00208 -0.00209 1.70918 A24 1.44508 0.00001 0.00000 0.00490 0.00494 1.45002 A25 2.15674 -0.00002 0.00000 -0.00188 -0.00197 2.15477 A26 2.17264 0.00000 0.00000 0.00243 0.00238 2.17502 A27 1.45490 0.00000 0.00000 -0.00567 -0.00562 1.44927 A28 0.81052 -0.00001 0.00000 0.00103 0.00105 0.81157 A29 1.96310 0.00001 0.00000 0.00002 -0.00010 1.96300 A30 1.89847 -0.00004 0.00000 -0.00020 -0.00010 1.89837 A31 1.93952 -0.00007 0.00000 -0.00088 -0.00080 1.93872 A32 1.52369 0.00002 0.00000 0.01188 0.01178 1.53547 A33 1.86273 0.00005 0.00000 0.00156 0.00170 1.86443 A34 1.93080 0.00007 0.00000 0.00055 0.00052 1.93132 A35 1.86460 -0.00001 0.00000 -0.00104 -0.00119 1.86342 A36 2.77299 0.00004 0.00000 -0.00377 -0.00394 2.76904 A37 2.09479 -0.00005 0.00000 0.00001 0.00002 2.09481 A38 2.07602 -0.00003 0.00000 -0.00104 -0.00108 2.07494 A39 2.08442 0.00008 0.00000 0.00128 0.00129 2.08571 A40 2.01599 -0.00004 0.00000 0.00084 0.00087 2.01687 A41 1.56584 -0.00001 0.00000 0.00033 0.00028 1.56612 A42 2.07433 -0.00001 0.00000 0.00056 0.00052 2.07485 A43 2.09597 0.00000 0.00000 -0.00101 -0.00099 2.09499 A44 2.08560 0.00001 0.00000 0.00006 0.00007 2.08567 A45 1.85181 0.00001 0.00000 0.00036 0.00030 1.85211 A46 2.29278 0.00012 0.00000 -0.00026 -0.00022 2.29255 A47 2.13854 -0.00012 0.00000 -0.00009 -0.00006 2.13848 A48 1.07441 -0.00002 0.00000 -0.00099 -0.00095 1.07346 A49 0.92410 -0.00001 0.00000 -0.00046 -0.00043 0.92367 A50 1.23809 -0.00003 0.00000 -0.00200 -0.00197 1.23612 A51 1.49261 0.00000 0.00000 -0.00088 -0.00084 1.49177 A52 1.93470 0.00002 0.00000 -0.01042 -0.01033 1.92437 A53 2.13463 0.00002 0.00000 0.01192 0.01185 2.14648 A54 0.86156 0.00001 0.00000 0.00389 0.00393 0.86548 A55 1.63903 0.00000 0.00000 0.00786 0.00792 1.64695 A56 0.84466 0.00001 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-0.00067 D169 1.84175 -0.00002 0.00000 -0.00615 -0.00620 1.83554 D170 -1.28913 -0.00002 0.00000 -0.00616 -0.00622 -1.29535 D171 0.76899 0.00002 0.00000 -0.00206 -0.00200 0.76700 D172 -2.36188 0.00002 0.00000 -0.00207 -0.00202 -2.36390 D173 1.42677 0.00002 0.00000 -0.01077 -0.01076 1.41601 D174 -1.70411 0.00001 0.00000 -0.01078 -0.01078 -1.71488 D175 2.22862 -0.00001 0.00000 -0.00828 -0.00834 2.22028 D176 -0.90225 -0.00002 0.00000 -0.00829 -0.00836 -0.91061 D177 -0.08363 0.00001 0.00000 -0.00376 -0.00372 -0.08735 D178 3.06868 0.00000 0.00000 -0.00377 -0.00374 3.06494 D179 -2.83975 0.00001 0.00000 -0.00574 -0.00570 -2.84545 D180 0.31256 0.00000 0.00000 -0.00575 -0.00572 0.30684 D181 0.14456 0.00000 0.00000 0.00203 0.00198 0.14654 D182 -3.00658 0.00000 0.00000 0.00205 0.00201 -3.00457 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056140 0.001800 NO RMS Displacement 0.010959 0.001200 NO Predicted change in Energy=-2.240112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.778862 -0.270534 -0.391727 2 6 0 -0.344646 0.136760 -0.107819 3 6 0 -1.988650 2.279320 -0.435280 4 6 0 -2.721315 0.958269 -0.581498 5 1 0 -1.766110 -0.846127 -1.311347 6 1 0 -2.148921 -0.928591 0.382900 7 1 0 -3.127942 0.934323 -1.587116 8 1 0 -3.562814 0.911555 0.096529 9 6 0 0.165774 1.285648 -0.654287 10 1 0 1.227019 1.417684 -0.731212 11 6 0 -0.677854 2.385414 -0.821934 12 1 0 -0.254645 3.349343 -1.025199 13 1 0 -2.595822 3.164318 -0.394639 14 1 0 0.328411 -0.646535 0.187071 15 6 0 -0.832360 3.252092 1.886484 16 6 0 -1.643811 2.020574 1.753927 17 6 0 -0.814365 0.942451 1.918533 18 6 0 0.556338 1.447249 2.161775 19 8 0 0.490868 2.831894 2.013662 20 1 0 -2.697010 2.047694 1.910338 21 1 0 -1.092495 -0.037601 2.229284 22 8 0 -1.141947 4.402902 1.885666 23 8 0 1.570160 0.877989 2.423188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517718 0.000000 3 C 2.558840 2.720394 0.000000 4 C 1.560188 2.558868 1.517680 0.000000 5 H 1.084975 2.105970 3.253527 2.168165 0.000000 6 H 1.081679 2.152019 3.314483 2.194980 1.738912 7 H 2.168099 3.251333 2.105642 1.084982 2.258459 8 H 2.195043 3.316425 2.152114 1.081677 2.880922 9 C 2.504446 1.370803 2.382623 2.906503 2.950995 10 H 3.464195 2.121206 3.342233 3.977790 3.797397 11 C 2.907121 2.382736 1.370746 2.504053 3.444805 12 H 3.978446 3.342211 2.121256 3.463895 4.468599 13 H 3.530672 3.783672 1.074026 2.217503 4.196719 14 H 2.217427 1.074019 3.783745 3.530853 2.583043 15 C 4.300582 3.731006 2.770177 3.862734 5.281422 16 C 3.141854 2.950031 2.231253 2.782754 4.198671 17 C 2.781886 2.230667 2.950695 3.144339 3.812736 18 C 3.863199 2.771319 3.730148 4.302053 4.766122 19 O 4.534603 3.530228 3.528550 4.534694 5.447704 20 H 3.393624 3.641188 2.461168 2.719685 4.429451 21 H 2.719385 2.460026 3.642955 3.397838 3.693716 22 O 5.237669 4.775944 3.257805 4.521814 6.177603 23 O 4.523141 3.259126 4.774904 5.239403 5.296228 6 7 8 9 10 6 H 0.000000 7 H 2.882688 0.000000 8 H 2.338213 1.739049 0.000000 9 C 3.366961 3.441245 3.821786 0.000000 10 H 4.259486 4.464516 4.887108 1.072190 0.000000 11 C 3.820771 2.948576 3.367318 1.396172 2.138521 12 H 4.885872 3.795248 4.259703 2.138496 2.452155 13 H 4.190012 2.584189 2.500252 3.350110 4.216412 14 H 2.501015 4.194428 4.192550 2.113686 2.431407 15 C 4.633812 4.765255 4.017143 3.364326 3.802423 16 C 3.291266 3.813811 2.767574 3.100679 3.844614 17 C 2.764057 4.200272 3.297670 2.774502 3.378497 18 C 4.015899 5.281212 4.638925 2.847606 2.969858 19 O 4.875359 5.446298 4.878057 3.100728 3.174309 20 H 3.389948 3.695603 2.308751 3.918361 4.772076 21 H 2.306303 4.433124 3.398826 3.413094 4.032683 22 O 5.630020 5.294849 4.609893 4.228329 4.622940 23 O 4.610648 6.177207 5.635769 3.407249 3.218580 11 12 13 14 15 11 C 0.000000 12 H 1.072186 0.000000 13 H 2.113735 2.431656 0.000000 14 H 3.350130 4.216230 4.838609 0.000000 15 C 2.847899 2.970036 2.884619 4.408479 0.000000 16 C 2.775111 3.379194 2.613582 3.668538 1.480763 17 C 3.100151 3.843433 3.668931 2.613192 2.309934 18 C 3.362424 3.799007 4.406778 2.887099 2.293845 19 O 3.099332 3.171470 3.929132 3.932213 1.394157 20 H 3.414141 4.034454 2.563203 4.402465 2.219925 21 H 3.918272 4.771272 4.404231 2.561329 3.317719 22 O 3.408333 3.220315 2.974497 5.526662 1.191725 23 O 4.225721 4.618320 5.524750 2.977640 3.420017 16 17 18 19 20 16 C 0.000000 17 C 1.370192 0.000000 18 C 2.309913 1.480815 0.000000 19 O 2.298381 2.298408 1.394082 0.000000 20 H 1.065096 2.183114 3.317835 3.284542 0.000000 21 H 2.183117 1.065093 2.219907 3.284438 2.650406 22 O 2.438177 3.476077 3.419984 2.269479 2.822381 23 O 3.476064 2.438194 1.191734 2.269433 4.454208 21 22 23 21 H 0.000000 22 O 4.454052 0.000000 23 O 2.822346 4.479896 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 -2.377522 0.779232 -0.524721 2 6 0 -1.254376 1.360610 0.314331 3 6 0 -1.253438 -1.359783 0.317130 4 6 0 -2.378170 -0.780953 -0.521494 5 1 0 -3.308091 1.129700 -0.090688 6 1 0 -2.339076 1.166095 -1.534122 7 1 0 -3.307732 -1.128747 -0.083157 8 1 0 -2.342881 -1.172111 -1.529350 9 6 0 -0.817831 0.699736 1.433159 10 1 0 -0.274090 1.228791 2.190811 11 6 0 -0.816924 -0.696436 1.434434 12 1 0 -0.272107 -1.223362 2.192791 13 1 0 -1.092138 -2.418862 0.240541 14 1 0 -1.094254 2.419744 0.236150 15 6 0 1.455466 -1.147298 -0.221918 16 6 0 0.345108 -0.684973 -1.085643 17 6 0 0.345617 0.685219 -1.085579 18 6 0 1.456204 1.146546 -0.221526 19 8 0 2.002646 -0.000605 0.351981 20 1 0 -0.059528 -1.324891 -1.834779 21 1 0 -0.058036 1.325514 -1.834918 22 8 0 1.868212 -2.240474 0.012208 23 8 0 1.869533 2.239421 0.013023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366316 0.8949522 0.6724949 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 824.6770068193 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) = -605.610368104 A.U. after 12 cycles Convg = 0.3728D-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 -0.000007254 -0.000008082 0.000019331 2 6 0.000003207 0.000035603 -0.000013016 3 6 0.000005225 0.000001235 0.000009831 4 6 0.000025409 0.000007962 -0.000012978 5 1 0.000002650 0.000003343 -0.000001273 6 1 -0.000000608 -0.000007720 -0.000006809 7 1 -0.000026337 -0.000005447 0.000010525 8 1 0.000008618 -0.000005449 -0.000001610 9 6 0.000000944 -0.000017658 0.000008855 10 1 -0.000000082 0.000001614 0.000003330 11 6 -0.000003176 0.000006887 0.000006225 12 1 -0.000002234 0.000000630 -0.000005031 13 1 0.000003761 -0.000003107 0.000001243 14 1 -0.000000188 -0.000007789 0.000003360 15 6 0.000003659 -0.000027969 0.000003377 16 6 -0.000000177 0.000011217 -0.000017514 17 6 -0.000006484 -0.000004860 -0.000009668 18 6 0.000002379 -0.000012642 0.000000763 19 8 -0.000014396 0.000001914 0.000000457 20 1 0.000011125 0.000002481 -0.000000117 21 1 0.000002687 0.000010624 0.000004268 22 8 -0.000004429 0.000018613 -0.000001965 23 8 -0.000004299 -0.000001401 -0.000001585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035603 RMS 0.000010126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019126 RMS 0.000002496 Search for a saddle point. Step number 82 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 19 21 22 29 31 32 35 36 38 47 48 49 56 57 59 60 61 63 64 66 67 68 69 70 71 74 75 76 79 80 81 82 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 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02495 0.00041 0.00209 0.00482 0.00592 Eigenvalues --- 0.00716 0.00783 0.00821 0.00857 0.01127 Eigenvalues --- 0.01239 0.01277 0.01555 0.01607 0.01805 Eigenvalues --- 0.01996 0.02044 0.02271 0.02404 0.02593 Eigenvalues --- 0.02649 0.02803 0.03164 0.03248 0.03551 Eigenvalues --- 0.03624 0.03845 0.04004 0.05314 0.06326 Eigenvalues --- 0.06646 0.06879 0.07026 0.08849 0.10115 Eigenvalues --- 0.11935 0.12925 0.14109 0.15087 0.16852 Eigenvalues --- 0.19384 0.20765 0.23162 0.23797 0.25650 Eigenvalues --- 0.26503 0.26857 0.28080 0.28634 0.29964 Eigenvalues --- 0.30088 0.31742 0.33020 0.35351 0.37693 Eigenvalues --- 0.39894 0.40222 0.40506 0.40603 0.40679 Eigenvalues --- 0.42806 0.87864 0.96935 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R24 R7 1 -0.31980 -0.31744 -0.23336 -0.23308 -0.20920 R25 R9 R15 R18 R22 1 -0.20405 -0.18017 -0.15378 -0.14987 -0.12923 RFO step: Lambda0=1.929664326D-09 Lambda=-2.64485489D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097031 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86807 0.00000 0.00000 -0.00005 -0.00005 2.86802 R2 2.94833 0.00000 0.00000 0.00000 0.00000 2.94833 R3 2.05031 0.00000 0.00000 0.00001 0.00001 2.05032 R4 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 R5 2.59044 -0.00001 0.00000 -0.00009 -0.00009 2.59036 R6 2.02960 0.00001 0.00000 0.00001 0.00001 2.02961 R7 5.57475 0.00000 0.00000 0.00074 0.00074 5.57549 R8 4.21535 0.00000 0.00000 0.00069 0.00069 4.21604 R9 4.64878 0.00000 0.00000 0.00118 0.00118 4.64995 R10 2.86800 0.00000 0.00000 0.00004 0.00004 2.86804 R11 2.59033 0.00000 0.00000 0.00001 0.00001 2.59034 R12 2.02961 0.00000 0.00000 -0.00001 -0.00001 2.02960 R13 4.21646 0.00000 0.00000 -0.00053 -0.00053 4.21593 R14 5.57601 0.00000 0.00000 -0.00064 -0.00064 5.57537 R15 4.65093 0.00000 0.00000 -0.00106 -0.00106 4.64987 R16 2.05032 0.00000 0.00000 -0.00001 -0.00001 2.05031 R17 2.04407 -0.00001 0.00000 0.00000 0.00001 2.04408 R18 5.25864 0.00000 0.00000 -0.00107 -0.00107 5.25757 R19 5.22996 0.00000 0.00000 -0.00396 -0.00397 5.22599 R20 2.02615 0.00000 0.00000 0.00000 0.00000 2.02614 R21 2.63838 0.00001 0.00000 0.00004 0.00004 2.63843 R22 5.24305 -0.00001 0.00000 0.00063 0.00063 5.24368 R23 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R24 4.93895 0.00000 0.00000 -0.00037 -0.00037 4.93858 R25 4.93822 0.00000 0.00000 0.00047 0.00047 4.93869 R26 2.79824 -0.00001 0.00000 0.00003 0.00003 2.79827 R27 2.63457 -0.00001 0.00000 -0.00008 -0.00008 2.63449 R28 2.25203 0.00002 0.00000 0.00002 0.00002 2.25206 R29 2.58929 0.00000 0.00000 -0.00003 -0.00003 2.58926 R30 2.01274 -0.00001 0.00000 -0.00001 -0.00001 2.01273 R31 2.79834 -0.00001 0.00000 -0.00002 -0.00002 2.79832 R32 2.01273 -0.00001 0.00000 -0.00004 -0.00004 2.01269 R33 2.63443 0.00000 0.00000 0.00003 0.00003 2.63447 R34 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 A1 1.96300 0.00000 0.00000 0.00002 0.00002 1.96301 A2 1.86483 0.00000 0.00000 -0.00013 -0.00013 1.86470 A3 1.93114 0.00000 0.00000 0.00008 0.00008 1.93122 A4 1.89846 0.00000 0.00000 0.00000 0.00000 1.89847 A5 1.93863 0.00000 0.00000 0.00000 0.00001 1.93864 A6 1.86321 0.00000 0.00000 0.00002 0.00002 1.86323 A7 2.09695 0.00000 0.00000 -0.00017 -0.00017 2.09678 A8 2.03514 0.00000 0.00000 0.00008 0.00008 2.03522 A9 1.44371 0.00000 0.00000 0.00064 0.00064 1.44435 A10 1.63872 0.00000 0.00000 0.00007 0.00007 1.63878 A11 1.44186 0.00000 0.00000 -0.00035 -0.00035 1.44151 A12 2.07986 0.00000 0.00000 0.00008 0.00008 2.07994 A13 1.45088 0.00000 0.00000 -0.00047 -0.00047 1.45041 A14 2.15475 0.00000 0.00000 -0.00003 -0.00003 2.15472 A15 2.17538 0.00000 0.00000 -0.00021 -0.00021 2.17517 A16 1.44846 0.00000 0.00000 0.00043 0.00043 1.44889 A17 0.81182 0.00000 0.00000 -0.00016 -0.00016 0.81167 A18 2.09651 0.00000 0.00000 0.00031 0.00031 2.09683 A19 2.03530 0.00000 0.00000 -0.00013 -0.00013 2.03517 A20 1.44507 0.00000 0.00000 -0.00079 -0.00079 1.44428 A21 1.44139 0.00000 0.00000 0.00014 0.00014 1.44153 A22 2.08002 0.00000 0.00000 -0.00007 -0.00007 2.07995 A23 1.70918 0.00000 0.00000 -0.00007 -0.00007 1.70911 A24 1.45002 0.00000 0.00000 0.00045 0.00045 1.45047 A25 2.15477 0.00000 0.00000 -0.00003 -0.00003 2.15474 A26 2.17502 0.00000 0.00000 0.00017 0.00017 2.17519 A27 1.44927 0.00000 0.00000 -0.00046 -0.00046 1.44882 A28 0.81157 0.00000 0.00000 0.00012 0.00012 0.81169 A29 1.96300 0.00000 0.00000 -0.00001 -0.00001 1.96299 A30 1.89837 0.00000 0.00000 0.00011 0.00011 1.89847 A31 1.93872 0.00000 0.00000 -0.00004 -0.00004 1.93868 A32 1.53547 0.00000 0.00000 0.00125 0.00125 1.53672 A33 1.86443 0.00000 0.00000 0.00028 0.00028 1.86471 A34 1.93132 0.00000 0.00000 -0.00013 -0.00013 1.93119 A35 1.86342 0.00000 0.00000 -0.00020 -0.00020 1.86321 A36 2.76904 0.00000 0.00000 -0.00029 -0.00029 2.76875 A37 2.09481 0.00000 0.00000 0.00011 0.00011 2.09493 A38 2.07494 0.00000 0.00000 -0.00004 -0.00004 2.07490 A39 2.08571 0.00000 0.00000 -0.00004 -0.00004 2.08567 A40 2.01687 0.00000 0.00000 0.00009 0.00009 2.01695 A41 1.56612 0.00000 0.00000 -0.00002 -0.00002 1.56610 A42 2.07485 0.00000 0.00000 0.00004 0.00004 2.07490 A43 2.09499 0.00000 0.00000 -0.00009 -0.00009 2.09489 A44 2.08567 0.00000 0.00000 0.00002 0.00002 2.08569 A45 1.85211 0.00000 0.00000 0.00002 0.00002 1.85213 A46 2.29255 0.00000 0.00000 -0.00004 -0.00004 2.29251 A47 2.13848 0.00000 0.00000 0.00002 0.00002 2.13850 A48 1.07346 0.00000 0.00000 -0.00009 -0.00009 1.07337 A49 0.92367 0.00000 0.00000 0.00001 0.00001 0.92368 A50 1.23612 0.00000 0.00000 -0.00006 -0.00006 1.23606 A51 1.49177 0.00000 0.00000 -0.00006 -0.00006 1.49171 A52 1.92437 0.00000 0.00000 -0.00072 -0.00072 1.92365 A53 2.14648 0.00000 0.00000 0.00084 0.00084 2.14732 A54 0.86548 0.00000 0.00000 0.00058 0.00058 0.86607 A55 1.64695 0.00000 0.00000 0.00072 0.00072 1.64767 A56 0.84476 0.00000 0.00000 0.00011 0.00011 0.84486 A57 2.22032 0.00000 0.00000 0.00081 0.00081 2.22113 A58 1.60565 0.00000 0.00000 -0.00074 -0.00074 1.60491 A59 1.31820 0.00000 0.00000 0.00024 0.00024 1.31845 A60 0.96487 0.00000 0.00000 0.00063 0.00063 0.96550 A61 2.44472 0.00000 0.00000 0.00175 0.00175 2.44647 A62 1.74811 0.00000 0.00000 -0.00147 -0.00147 1.74663 A63 0.94283 0.00000 0.00000 0.00038 0.00038 0.94322 A64 1.47992 0.00000 0.00000 0.00112 0.00112 1.48103 A65 2.29641 0.00000 0.00000 -0.00002 -0.00002 2.29639 A66 1.31749 0.00000 0.00000 -0.00076 -0.00076 1.31673 A67 1.88800 0.00000 0.00000 -0.00004 -0.00003 1.88797 A68 2.10314 0.00000 0.00000 -0.00008 -0.00008 2.10305 A69 2.21553 0.00000 0.00000 0.00002 0.00002 2.21554 A70 1.07333 0.00000 0.00000 0.00006 0.00006 1.07339 A71 1.64830 0.00000 0.00000 -0.00073 -0.00073 1.64757 A72 0.85637 0.00000 0.00000 0.00004 0.00004 0.85641 A73 1.49169 0.00000 0.00000 0.00003 0.00003 1.49172 A74 1.92300 0.00000 0.00000 0.00071 0.00071 1.92371 A75 2.14804 0.00000 0.00000 -0.00083 -0.00083 2.14720 A76 0.80419 0.00000 0.00000 -0.00009 -0.00009 0.80410 A77 1.57592 0.00000 0.00000 -0.00046 -0.00046 1.57546 A78 1.35222 0.00000 0.00000 -0.00010 -0.00010 1.35212 A79 2.06760 0.00000 0.00000 0.00029 0.00029 2.06789 A80 2.29639 0.00000 0.00000 0.00001 0.00001 2.29639 A81 1.48201 0.00000 0.00000 -0.00112 -0.00112 1.48089 A82 1.31605 0.00000 0.00000 0.00075 0.00075 1.31680 A83 1.88793 0.00000 0.00000 0.00004 0.00004 1.88797 A84 2.21554 0.00000 0.00000 0.00001 0.00001 2.21554 A85 2.10304 0.00000 0.00000 0.00006 0.00006 2.10309 A86 1.85216 -0.00001 0.00000 -0.00005 -0.00005 1.85211 A87 2.29248 0.00000 0.00000 0.00003 0.00004 2.29252 A88 2.13850 0.00001 0.00000 0.00001 0.00001 2.13851 A89 1.93224 0.00000 0.00000 0.00003 0.00003 1.93227 D1 -0.56332 0.00000 0.00000 -0.00186 -0.00186 -0.56518 D2 2.97788 0.00000 0.00000 -0.00186 -0.00186 2.97602 D3 0.79214 0.00000 0.00000 -0.00197 -0.00197 0.79017 D4 1.20808 0.00000 0.00000 -0.00180 -0.00180 1.20627 D5 1.61106 0.00000 0.00000 -0.00215 -0.00215 1.60891 D6 1.51859 0.00000 0.00000 -0.00193 -0.00193 1.51666 D7 -1.22339 0.00000 0.00000 -0.00194 -0.00194 -1.22533 D8 2.87406 0.00000 0.00000 -0.00205 -0.00204 2.87201 D9 -2.99320 0.00000 0.00000 -0.00188 -0.00188 -2.99507 D10 -2.59021 0.00000 0.00000 -0.00222 -0.00222 -2.59243 D11 -2.74269 0.00000 0.00000 -0.00194 -0.00194 -2.74463 D12 0.79851 0.00000 0.00000 -0.00195 -0.00195 0.79656 D13 -1.38723 0.00000 0.00000 -0.00205 -0.00205 -1.38928 D14 -0.97130 0.00000 0.00000 -0.00189 -0.00189 -0.97318 D15 -0.56831 0.00000 0.00000 -0.00223 -0.00223 -0.57054 D16 -0.00250 0.00000 0.00000 0.00266 0.00266 0.00016 D17 2.05913 0.00000 0.00000 0.00307 0.00307 2.06221 D18 -2.17807 0.00000 0.00000 0.00287 0.00287 -2.17520 D19 -0.84660 0.00000 0.00000 0.00178 0.00178 -0.84482 D20 -2.06469 0.00000 0.00000 0.00281 0.00281 -2.06187 D21 -0.00306 0.00000 0.00000 0.00322 0.00323 0.00017 D22 2.04293 0.00000 0.00000 0.00302 0.00302 2.04595 D23 -2.90879 0.00000 0.00000 0.00193 0.00193 -2.90686 D24 2.17276 0.00000 0.00000 0.00279 0.00278 2.17554 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-1.83524 D135 -1.78296 0.00000 0.00000 0.00039 0.00039 -1.78257 D136 -2.23291 0.00000 0.00000 0.00039 0.00039 -2.23252 D137 -2.21923 0.00000 0.00000 -0.00057 -0.00057 -2.21980 D138 0.08768 0.00000 0.00000 -0.00019 -0.00019 0.08749 D139 2.84618 0.00000 0.00000 -0.00042 -0.00042 2.84576 D140 2.36405 0.00000 0.00000 -0.00013 -0.00013 2.36392 D141 1.29604 0.00000 0.00000 -0.00040 -0.00040 1.29564 D142 1.34794 0.00000 0.00000 0.00037 0.00037 1.34830 D143 0.89798 0.00000 0.00000 0.00037 0.00037 0.89836 D144 0.91167 0.00000 0.00000 -0.00059 -0.00059 0.91107 D145 -3.06460 0.00000 0.00000 -0.00021 -0.00021 -3.06482 D146 -0.30610 0.00000 0.00000 -0.00044 -0.00044 -0.30655 D147 -0.14666 0.00000 0.00000 0.00011 0.00011 -0.14655 D148 3.00445 0.00000 0.00000 0.00013 0.00013 3.00458 D149 0.93380 0.00000 0.00000 0.00100 0.00100 0.93480 D150 0.53812 0.00000 0.00000 0.00229 0.00229 0.54040 D151 2.27607 0.00000 0.00000 0.00074 0.00074 2.27681 D152 -1.28073 0.00000 0.00000 0.00103 0.00103 -1.27970 D153 1.30167 0.00000 0.00000 0.00144 0.00144 1.30311 D154 0.90599 0.00000 0.00000 0.00273 0.00273 0.90871 D155 2.64394 0.00000 0.00000 0.00118 0.00118 2.64512 D156 -0.91286 0.00000 0.00000 0.00147 0.00147 -0.91139 D157 0.39259 0.00000 0.00000 0.00200 0.00200 0.39459 D158 -0.00309 0.00000 0.00000 0.00329 0.00329 0.00019 D159 1.73486 0.00000 0.00000 0.00174 0.00174 1.73660 D160 -1.82194 0.00000 0.00000 0.00202 0.00202 -1.81992 D161 -1.34247 0.00000 0.00000 0.00045 0.00045 -1.34202 D162 -1.73816 0.00000 0.00000 0.00174 0.00174 -1.73642 D163 -0.00021 0.00000 0.00000 0.00020 0.00020 -0.00001 D164 2.72618 0.00000 0.00000 0.00048 0.00048 2.72666 D165 2.21386 0.00000 0.00000 0.00073 0.00073 2.21459 D166 1.81818 0.00000 0.00000 0.00202 0.00202 1.82020 D167 -2.72706 0.00000 0.00000 0.00048 0.00048 -2.72658 D168 -0.00067 0.00000 0.00000 0.00076 0.00076 0.00009 D169 1.83554 0.00000 0.00000 -0.00031 -0.00031 1.83523 D170 -1.29535 0.00000 0.00000 -0.00029 -0.00029 -1.29564 D171 0.76700 0.00000 0.00000 -0.00002 -0.00002 0.76698 D172 -2.36390 0.00000 0.00000 0.00000 0.00000 -2.36390 D173 1.41601 0.00000 0.00000 -0.00066 -0.00066 1.41535 D174 -1.71488 0.00000 0.00000 -0.00064 -0.00064 -1.71553 D175 2.22028 0.00000 0.00000 -0.00051 -0.00051 2.21977 D176 -0.91061 0.00000 0.00000 -0.00049 -0.00049 -0.91111 D177 -0.08735 0.00000 0.00000 -0.00012 -0.00012 -0.08747 D178 3.06494 0.00000 0.00000 -0.00010 -0.00010 3.06484 D179 -2.84545 0.00000 0.00000 -0.00037 -0.00037 -2.84583 D180 0.30684 0.00000 0.00000 -0.00035 -0.00035 0.30648 D181 0.14654 0.00000 0.00000 0.00000 0.00000 0.14654 D182 -3.00457 0.00000 0.00000 -0.00002 -0.00002 -3.00459 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005410 0.001800 NO RMS Displacement 0.000970 0.001200 YES Predicted change in Energy=-1.312936D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.778003 -0.270777 -0.392611 2 6 0 -0.344171 0.137122 -0.107789 3 6 0 -1.989031 2.278992 -0.435489 4 6 0 -2.721391 0.957608 -0.580425 5 1 0 -1.764539 -0.844707 -1.313266 6 1 0 -2.147724 -0.930513 0.380743 7 1 0 -3.130347 0.933444 -1.585089 8 1 0 -3.561428 0.910509 0.099392 9 6 0 0.165906 1.286202 -0.654060 10 1 0 1.227100 1.418877 -0.730551 11 6 0 -0.678297 2.385469 -0.822268 12 1 0 -0.255598 3.349532 -1.025974 13 1 0 -2.596545 3.163769 -0.395327 14 1 0 0.329087 -0.645825 0.187586 15 6 0 -0.831223 3.252383 1.886007 16 6 0 -1.643848 2.021608 1.753537 17 6 0 -0.815464 0.942759 1.918619 18 6 0 0.555613 1.446271 2.162361 19 8 0 0.491501 2.830958 2.013878 20 1 0 -2.697019 2.049835 1.909894 21 1 0 -1.094643 -0.037043 2.229144 22 8 0 -1.139717 4.403500 1.884637 23 8 0 1.568784 0.876116 2.424350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517690 0.000000 3 C 2.558846 2.720397 0.000000 4 C 1.560188 2.558859 1.517700 0.000000 5 H 1.084980 2.105851 3.252442 2.168170 0.000000 6 H 1.081675 2.152048 3.315470 2.194980 1.738925 7 H 2.168176 3.252588 2.105869 1.084979 2.258571 8 H 2.195019 3.315388 2.152040 1.081680 2.881874 9 C 2.504261 1.370758 2.382678 2.906868 2.949905 10 H 3.464070 2.121231 3.342208 3.978177 3.796482 11 C 2.906820 2.382685 1.370751 2.504298 3.443114 12 H 3.978128 3.342228 2.121206 3.464095 4.466663 13 H 3.530740 3.783710 1.074019 2.217429 4.195560 14 H 2.217458 1.074024 3.783708 3.530758 2.583676 15 C 4.301296 3.730589 2.770804 3.862902 5.281342 16 C 3.143085 2.950421 2.230972 2.782189 4.199477 17 C 2.782254 2.231031 2.950357 3.142929 3.813248 18 C 3.862887 2.770751 3.730611 4.301212 4.765676 19 O 4.534600 3.529387 3.529462 4.534592 5.447028 20 H 3.395785 3.642171 2.460607 2.719419 4.431326 21 H 2.719414 2.460650 3.642008 3.395485 3.694557 22 O 5.238524 4.775420 3.258504 4.522432 6.177431 23 O 4.522346 3.258409 4.775435 5.238408 5.295474 6 7 8 9 10 6 H 0.000000 7 H 2.881732 0.000000 8 H 2.338179 1.738918 0.000000 9 C 3.367124 3.443333 3.821237 0.000000 10 H 4.259583 4.466904 4.886435 1.072188 0.000000 11 C 3.821281 2.950055 3.367107 1.396195 2.138516 12 H 4.886489 3.796614 4.259553 2.138531 2.452161 13 H 4.191284 2.583569 2.500585 3.350124 4.216311 14 H 2.500590 4.195731 4.191189 2.113699 2.431542 15 C 4.636336 4.765707 4.016265 3.363343 3.800634 16 C 3.294461 3.813163 2.765475 3.100412 3.843998 17 C 2.765705 4.199375 3.294078 2.774837 3.378885 18 C 4.016378 5.281352 4.636045 2.847756 2.969947 19 O 4.876608 5.447101 4.876435 3.100028 3.172849 20 H 3.394481 3.694457 2.307203 3.918333 4.771663 21 H 2.307347 4.431063 3.393925 3.413624 4.033608 22 O 5.632891 5.295554 4.610073 4.226958 4.620498 23 O 4.610061 6.177437 5.632556 3.407762 3.219431 11 12 13 14 15 11 C 0.000000 12 H 1.072188 0.000000 13 H 2.113694 2.431513 0.000000 14 H 3.350130 4.216332 4.838606 0.000000 15 C 2.847750 2.969918 2.885948 4.407604 0.000000 16 C 2.774789 3.378802 2.613385 3.668770 1.480781 17 C 3.100434 3.844039 3.668716 2.613441 2.309908 18 C 3.363426 3.800781 4.407682 2.885812 2.293845 19 O 3.100098 3.172975 3.930783 3.930616 1.394113 20 H 3.413590 4.033494 2.562224 4.403435 2.219884 21 H 3.918294 4.771653 4.403266 2.562339 3.317749 22 O 3.407739 3.219342 2.976158 5.525671 1.191738 23 O 4.227061 4.620701 5.525748 2.975947 3.420013 16 17 18 19 20 16 C 0.000000 17 C 1.370178 0.000000 18 C 2.309930 1.480806 0.000000 19 O 2.298378 2.298376 1.394100 0.000000 20 H 1.065089 2.183104 3.317777 3.284453 0.000000 21 H 2.183088 1.065072 2.219916 3.284452 2.650394 22 O 2.438184 3.476064 3.420011 2.269463 2.822334 23 O 3.476082 2.438205 1.191734 2.269457 4.454139 21 22 23 21 H 0.000000 22 O 4.454115 0.000000 23 O 2.822376 4.479922 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 -2.377815 0.780111 -0.523050 2 6 0 -1.253924 1.360179 0.315860 3 6 0 -1.253938 -1.360218 0.315752 4 6 0 -2.377756 -0.780077 -0.523227 5 1 0 -3.307943 1.129213 -0.086963 6 1 0 -2.340914 1.169196 -1.531649 7 1 0 -3.307928 -1.129358 -0.087378 8 1 0 -2.340640 -1.168982 -1.531892 9 6 0 -0.817337 0.698027 1.433859 10 1 0 -0.273008 1.225959 2.191869 11 6 0 -0.817368 -0.698168 1.433810 12 1 0 -0.273068 -1.226201 2.191771 13 1 0 -1.093262 -2.419322 0.238313 14 1 0 -1.093180 2.419284 0.238490 15 6 0 1.455853 -1.146893 -0.221724 16 6 0 0.345350 -0.685120 -1.085589 17 6 0 0.345310 0.685058 -1.085625 18 6 0 1.455793 1.146953 -0.221757 19 8 0 2.002662 0.000060 0.351905 20 1 0 -0.058754 -1.325266 -1.834806 21 1 0 -0.058894 1.325129 -1.834831 22 8 0 1.868901 -2.239914 0.012660 23 8 0 1.868761 2.240008 0.012587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366132 0.8949674 0.6725048 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 824.6785660985 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) = -605.610368227 A.U. after 10 cycles Convg = 0.3651D-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 -0.000010374 -0.000001456 0.000001321 2 6 0.000007890 0.000016930 -0.000007139 3 6 0.000003072 -0.000001875 -0.000004182 4 6 0.000002757 0.000001025 0.000000625 5 1 0.000000415 0.000000494 -0.000000182 6 1 -0.000000814 -0.000000269 -0.000000373 7 1 0.000002205 -0.000000227 -0.000001321 8 1 0.000003859 -0.000005585 -0.000001225 9 6 -0.000003601 -0.000006820 0.000004324 10 1 0.000000590 -0.000003583 0.000000881 11 6 -0.000005714 -0.000001469 0.000003428 12 1 -0.000000313 -0.000000331 -0.000001998 13 1 -0.000001335 0.000004711 0.000000780 14 1 -0.000001510 -0.000001220 0.000000334 15 6 -0.000007020 0.000004785 -0.000004041 16 6 0.000003990 -0.000000941 0.000008167 17 6 0.000014524 0.000015636 0.000000082 18 6 -0.000019607 -0.000014833 -0.000003932 19 8 0.000003445 0.000009257 0.000000628 20 1 0.000006219 -0.000000453 -0.000001716 21 1 0.000000235 -0.000005426 0.000003479 22 8 0.000002795 -0.000009436 0.000001207 23 8 -0.000001708 0.000001086 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019607 RMS 0.000005786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018802 RMS 0.000001761 Search for a saddle point. Step number 83 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 19 21 22 29 31 32 35 36 37 38 47 48 49 56 57 59 60 61 63 64 66 67 68 69 70 71 74 75 76 78 79 80 81 82 83 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 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02477 0.00044 0.00213 0.00475 0.00600 Eigenvalues --- 0.00720 0.00792 0.00800 0.00861 0.01129 Eigenvalues --- 0.01239 0.01273 0.01556 0.01604 0.01800 Eigenvalues --- 0.01997 0.02042 0.02273 0.02408 0.02593 Eigenvalues --- 0.02652 0.02800 0.03160 0.03253 0.03552 Eigenvalues --- 0.03631 0.03842 0.04009 0.05329 0.06327 Eigenvalues --- 0.06663 0.06879 0.07032 0.08861 0.10124 Eigenvalues --- 0.11933 0.12934 0.14137 0.15100 0.16853 Eigenvalues --- 0.19398 0.20772 0.23178 0.23837 0.25660 Eigenvalues --- 0.26505 0.26867 0.28086 0.28633 0.29968 Eigenvalues --- 0.30091 0.31883 0.33090 0.35395 0.37690 Eigenvalues --- 0.39895 0.40222 0.40506 0.40604 0.40679 Eigenvalues --- 0.42818 0.88089 0.97065 Eigenvectors required to have negative eigenvalues: R13 R8 R24 R14 R7 1 -0.32146 -0.31675 -0.23488 -0.23372 -0.20984 R25 R9 R15 R18 R22 1 -0.20288 -0.18363 -0.15509 -0.15122 -0.12809 RFO step: Lambda0=4.217345449D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86802 0.00000 0.00000 0.00002 0.00002 2.86804 R2 2.94833 -0.00001 0.00000 -0.00002 -0.00002 2.94831 R3 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R4 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R5 2.59036 -0.00001 0.00000 -0.00002 -0.00002 2.59034 R6 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R7 5.57549 0.00000 0.00000 -0.00011 -0.00011 5.57538 R8 4.21604 0.00000 0.00000 -0.00010 -0.00010 4.21594 R9 4.64995 0.00000 0.00000 -0.00003 -0.00003 4.64992 R10 2.86804 0.00000 0.00000 0.00000 0.00000 2.86804 R11 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R12 2.02960 0.00000 0.00000 0.00001 0.00001 2.02962 R13 4.21593 0.00000 0.00000 0.00003 0.00003 4.21595 R14 5.57537 0.00000 0.00000 0.00003 0.00003 5.57540 R15 4.64987 0.00000 0.00000 0.00004 0.00004 4.64991 R16 2.05031 0.00000 0.00000 0.00000 0.00000 2.05032 R17 2.04408 0.00000 0.00000 0.00000 0.00000 2.04407 R18 5.25757 0.00000 0.00000 0.00011 0.00011 5.25769 R19 5.22599 0.00000 0.00000 0.00034 0.00034 5.22633 R20 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R21 2.63843 0.00000 0.00000 0.00000 0.00000 2.63842 R22 5.24368 0.00000 0.00000 -0.00006 -0.00006 5.24362 R23 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R24 4.93858 0.00000 0.00000 0.00004 0.00004 4.93862 R25 4.93869 0.00000 0.00000 -0.00009 -0.00009 4.93860 R26 2.79827 0.00000 0.00000 -0.00002 -0.00002 2.79825 R27 2.63449 0.00000 0.00000 0.00001 0.00001 2.63450 R28 2.25206 -0.00001 0.00000 -0.00001 -0.00001 2.25205 R29 2.58926 0.00000 0.00000 0.00000 0.00000 2.58926 R30 2.01273 -0.00001 0.00000 -0.00002 -0.00002 2.01271 R31 2.79832 -0.00002 0.00000 -0.00008 -0.00008 2.79823 R32 2.01269 0.00000 0.00000 0.00002 0.00002 2.01271 R33 2.63447 0.00001 0.00000 0.00004 0.00004 2.63451 R34 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 A1 1.96301 0.00000 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0.00000 -0.00001 -0.00001 -3.06929 D100 -1.62399 0.00000 0.00000 0.00007 0.00007 -1.62392 D101 2.00298 0.00000 0.00000 0.00003 0.00003 2.00301 D102 2.65819 0.00000 0.00000 -0.00009 -0.00009 2.65810 D103 -3.05651 0.00000 0.00000 -0.00008 -0.00008 -3.05659 D104 2.67651 0.00000 0.00000 -0.00010 -0.00010 2.67641 D105 -2.16138 0.00000 0.00000 -0.00002 -0.00002 -2.16141 D106 1.46558 0.00000 0.00000 -0.00006 -0.00006 1.46553 D107 0.46180 0.00000 0.00000 0.00006 0.00006 0.46186 D108 2.60107 0.00000 0.00000 0.00008 0.00008 2.60115 D109 2.00197 0.00000 0.00000 0.00014 0.00014 2.00211 D110 -0.00014 0.00000 0.00000 0.00013 0.00013 -0.00001 D111 -2.22979 0.00000 0.00000 0.00014 0.00014 -2.22965 D112 -2.03116 0.00000 0.00000 0.00037 0.00037 -2.03078 D113 0.10810 0.00000 0.00000 0.00040 0.00040 0.10851 D114 -0.49099 0.00000 0.00000 0.00046 0.00046 -0.49053 D115 -2.49310 0.00000 0.00000 0.00044 0.00044 -2.49265 D116 1.56043 0.00000 0.00000 0.00046 0.00046 1.56089 D117 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D118 2.89112 0.00000 0.00000 0.00001 0.00001 2.89112 D119 -2.89108 0.00000 0.00000 -0.00003 -0.00003 -2.89111 D120 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D121 -0.80461 0.00000 0.00000 -0.00003 -0.00003 -0.80464 D122 2.08647 0.00000 0.00000 0.00002 0.00002 2.08649 D123 2.54400 0.00000 0.00000 0.00005 0.00005 2.54404 D124 -1.40670 0.00000 0.00000 0.00003 0.00003 -1.40667 D125 2.14546 0.00000 0.00000 0.00010 0.00010 2.14556 D126 0.25056 0.00000 0.00000 0.00010 0.00010 0.25066 D127 -1.81056 0.00000 0.00000 0.00013 0.00013 -1.81043 D128 0.39846 0.00000 0.00000 0.00001 0.00001 0.39847 D129 2.73095 0.00000 0.00000 -0.00001 -0.00001 2.73094 D130 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D131 -1.89497 0.00000 0.00000 0.00006 0.00006 -1.89491 D132 2.32709 0.00000 0.00000 0.00009 0.00009 2.32718 D133 -0.76695 0.00000 0.00000 -0.00001 -0.00001 -0.76697 D134 -1.83524 0.00000 0.00000 0.00000 0.00000 -1.83523 D135 -1.78257 0.00000 0.00000 -0.00003 -0.00003 -1.78260 D136 -2.23252 0.00000 0.00000 0.00000 0.00000 -2.23252 D137 -2.21980 0.00000 0.00000 0.00001 0.00001 -2.21979 D138 0.08749 0.00000 0.00000 -0.00001 -0.00001 0.08748 D139 2.84576 0.00000 0.00000 0.00001 0.00001 2.84578 D140 2.36392 0.00000 0.00000 0.00001 0.00001 2.36393 D141 1.29564 0.00000 0.00000 0.00002 0.00002 1.29566 D142 1.34830 0.00000 0.00000 -0.00001 -0.00001 1.34830 D143 0.89836 0.00000 0.00000 0.00003 0.00003 0.89838 D144 0.91107 0.00000 0.00000 0.00003 0.00003 0.91111 D145 -3.06482 0.00000 0.00000 0.00001 0.00001 -3.06481 D146 -0.30655 0.00000 0.00000 0.00004 0.00004 -0.30651 D147 -0.14655 0.00000 0.00000 0.00000 0.00000 -0.14655 D148 3.00458 0.00000 0.00000 -0.00002 -0.00002 3.00456 D149 0.93480 0.00000 0.00000 -0.00006 -0.00006 0.93474 D150 0.54040 0.00000 0.00000 -0.00013 -0.00013 0.54027 D151 2.27681 0.00000 0.00000 -0.00003 -0.00003 2.27678 D152 -1.27970 0.00000 0.00000 -0.00011 -0.00011 -1.27981 D153 1.30311 0.00000 0.00000 -0.00008 -0.00008 1.30303 D154 0.90871 0.00000 0.00000 -0.00016 -0.00016 0.90856 D155 2.64512 0.00000 0.00000 -0.00005 -0.00005 2.64506 D156 -0.91139 0.00000 0.00000 -0.00013 -0.00013 -0.91153 D157 0.39459 0.00000 0.00000 -0.00010 -0.00010 0.39449 D158 0.00019 0.00000 0.00000 -0.00017 -0.00017 0.00002 D159 1.73660 0.00000 0.00000 -0.00007 -0.00007 1.73653 D160 -1.81992 0.00000 0.00000 -0.00015 -0.00015 -1.82006 D161 -1.34202 0.00000 0.00000 0.00000 0.00000 -1.34202 D162 -1.73642 0.00000 0.00000 -0.00008 -0.00008 -1.73650 D163 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D164 2.72666 0.00000 0.00000 -0.00006 -0.00006 2.72660 D165 2.21459 0.00000 0.00000 -0.00004 -0.00004 2.21456 D166 1.82020 0.00000 0.00000 -0.00011 -0.00011 1.82008 D167 -2.72658 0.00000 0.00000 -0.00001 -0.00001 -2.72660 D168 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D169 1.83523 0.00000 0.00000 -0.00002 -0.00002 1.83521 D170 -1.29564 0.00000 0.00000 -0.00005 -0.00005 -1.29569 D171 0.76698 0.00000 0.00000 -0.00003 -0.00003 0.76695 D172 -2.36390 0.00000 0.00000 -0.00006 -0.00006 -2.36395 D173 1.41535 0.00000 0.00000 0.00000 0.00000 1.41535 D174 -1.71553 0.00000 0.00000 -0.00003 -0.00003 -1.71555 D175 2.21977 0.00000 0.00000 0.00000 0.00000 2.21977 D176 -0.91111 0.00000 0.00000 -0.00003 -0.00003 -0.91113 D177 -0.08747 0.00000 0.00000 -0.00002 -0.00002 -0.08750 D178 3.06484 0.00000 0.00000 -0.00006 -0.00006 3.06478 D179 -2.84583 0.00000 0.00000 0.00004 0.00004 -2.84579 D180 0.30648 0.00000 0.00000 0.00001 0.00001 0.30649 D181 0.14654 0.00000 0.00000 0.00002 0.00002 0.14656 D182 -3.00459 0.00000 0.00000 0.00004 0.00004 -3.00455 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-3.129281D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5602 -DE/DX = 0.0 ! ! R3 R(1,5) 1.085 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3708 -DE/DX = 0.0 ! ! R6 R(2,14) 1.074 -DE/DX = 0.0 ! ! R7 R(2,16) 2.9504 -DE/DX = 0.0 ! ! R8 R(2,17) 2.231 -DE/DX = 0.0 ! ! R9 R(2,21) 2.4606 -DE/DX = 0.0 ! ! R10 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R11 R(3,11) 1.3708 -DE/DX = 0.0 ! ! R12 R(3,13) 1.074 -DE/DX = 0.0 ! ! R13 R(3,16) 2.231 -DE/DX = 0.0 ! ! R14 R(3,17) 2.9504 -DE/DX = 0.0 ! ! R15 R(3,20) 2.4606 -DE/DX = 0.0 ! ! R16 R(4,7) 1.085 -DE/DX = 0.0 ! ! R17 R(4,8) 1.0817 -DE/DX = 0.0 ! ! R18 R(4,16) 2.7822 -DE/DX = 0.0 ! ! R19 R(8,16) 2.7655 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0722 -DE/DX = 0.0 ! ! R21 R(9,11) 1.3962 -DE/DX = 0.0 ! ! R22 R(9,17) 2.7748 -DE/DX = 0.0 ! ! R23 R(11,12) 1.0722 -DE/DX = 0.0 ! ! R24 R(13,16) 2.6134 -DE/DX = 0.0 ! ! R25 R(14,17) 2.6134 -DE/DX = 0.0 ! ! R26 R(15,16) 1.4808 -DE/DX = 0.0 ! ! R27 R(15,19) 1.3941 -DE/DX = 0.0 ! ! R28 R(15,22) 1.1917 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3702 -DE/DX = 0.0 ! ! R30 R(16,20) 1.0651 -DE/DX = 0.0 ! ! R31 R(17,18) 1.4808 -DE/DX = 0.0 ! ! R32 R(17,21) 1.0651 -DE/DX = 0.0 ! ! R33 R(18,19) 1.3941 -DE/DX = 0.0 ! ! R34 R(18,23) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.4725 -DE/DX = 0.0 ! ! A2 A(2,1,5) 106.8394 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.6505 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.7741 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.0756 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.7553 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.1366 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.6095 -DE/DX = 0.0 ! ! A9 A(1,2,16) 82.7552 -DE/DX = 0.0 ! ! A10 A(1,2,17) 93.8954 -DE/DX = 0.0 ! ! A11 A(1,2,21) 82.5923 -DE/DX = 0.0 ! ! A12 A(9,2,14) 119.1719 -DE/DX = 0.0 ! ! A13 A(9,2,16) 83.1024 -DE/DX = 0.0 ! ! A14 A(9,2,21) 123.4566 -DE/DX = 0.0 ! ! A15 A(14,2,16) 124.6282 -DE/DX = 0.0 ! ! A16 A(14,2,21) 83.0154 -DE/DX = 0.0 ! ! A17 A(16,2,21) 46.5051 -DE/DX = 0.0 ! ! A18 A(4,3,11) 120.1392 -DE/DX = 0.0 ! ! A19 A(4,3,13) 116.6066 -DE/DX = 0.0 ! ! A20 A(4,3,17) 82.751 -DE/DX = 0.0 ! ! A21 A(4,3,20) 82.5939 -DE/DX = 0.0 ! ! A22 A(11,3,13) 119.1724 -DE/DX = 0.0 ! ! A23 A(11,3,16) 97.9248 -DE/DX = 0.0 ! ! A24 A(11,3,17) 83.106 -DE/DX = 0.0 ! ! A25 A(11,3,20) 123.4575 -DE/DX = 0.0 ! ! A26 A(13,3,17) 124.6293 -DE/DX = 0.0 ! ! A27 A(13,3,20) 83.0112 -DE/DX = 0.0 ! ! A28 A(17,3,20) 46.5065 -DE/DX = 0.0 ! ! A29 A(1,4,3) 112.471 -DE/DX = 0.0 ! ! A30 A(1,4,7) 108.7746 -DE/DX = 0.0 ! ! A31 A(1,4,8) 111.0784 -DE/DX = 0.0 ! ! A32 A(1,4,16) 88.0475 -DE/DX = 0.0 ! ! A33 A(3,4,7) 106.8401 -DE/DX = 0.0 ! ! A34 A(3,4,8) 110.6489 -DE/DX = 0.0 ! ! A35 A(7,4,8) 106.7543 -DE/DX = 0.0 ! ! A36 A(7,4,16) 158.6378 -DE/DX = 0.0 ! ! A37 A(2,9,10) 120.0304 -DE/DX = 0.0 ! ! A38 A(2,9,11) 118.8828 -DE/DX = 0.0 ! ! A39 A(10,9,11) 119.5001 -DE/DX = 0.0 ! ! A40 A(10,9,17) 115.5629 -DE/DX = 0.0 ! ! A41 A(11,9,17) 89.7309 -DE/DX = 0.0 ! ! A42 A(3,11,9) 118.8828 -DE/DX = 0.0 ! ! A43 A(3,11,12) 120.0286 -DE/DX = 0.0 ! ! A44 A(9,11,12) 119.5014 -DE/DX = 0.0 ! ! A45 A(16,15,19) 106.119 -DE/DX = 0.0 ! ! A46 A(16,15,22) 131.3513 -DE/DX = 0.0 ! ! A47 A(19,15,22) 122.5269 -DE/DX = 0.0 ! ! A48 A(2,16,3) 61.4998 -DE/DX = 0.0 ! ! A49 A(2,16,4) 52.9228 -DE/DX = 0.0 ! ! A50 A(2,16,8) 70.8209 -DE/DX = 0.0 ! ! A51 A(2,16,13) 85.4688 -DE/DX = 0.0 ! ! A52 A(2,16,15) 110.217 -DE/DX = 0.0 ! ! A53 A(2,16,20) 123.0326 -DE/DX = 0.0 ! ! A54 A(3,16,8) 49.6219 -DE/DX = 0.0 ! ! A55 A(3,16,15) 94.4044 -DE/DX = 0.0 ! ! A56 A(4,16,13) 48.4072 -DE/DX = 0.0 ! ! A57 A(4,16,15) 127.2616 -DE/DX = 0.0 ! ! A58 A(4,16,17) 91.9546 -DE/DX = 0.0 ! ! A59 A(4,16,20) 75.5414 -DE/DX = 0.0 ! ! A60 A(8,16,13) 55.319 -DE/DX = 0.0 ! ! A61 A(8,16,15) 140.1725 -DE/DX = 0.0 ! ! A62 A(8,16,17) 100.0747 -DE/DX = 0.0 ! ! A63 A(8,16,20) 54.0425 -DE/DX = 0.0 ! ! A64 A(13,16,15) 84.857 -DE/DX = 0.0 ! ! A65 A(13,16,17) 131.5736 -DE/DX = 0.0 ! ! A66 A(13,16,20) 75.4432 -DE/DX = 0.0 ! ! A67 A(15,16,17) 108.1727 -DE/DX = 0.0 ! ! A68 A(15,16,20) 120.4962 -DE/DX = 0.0 ! ! A69 A(17,16,20) 126.9413 -DE/DX = 0.0 ! ! A70 A(2,17,3) 61.5005 -DE/DX = 0.0 ! ! A71 A(2,17,18) 94.3988 -DE/DX = 0.0 ! ! A72 A(3,17,9) 49.0687 -DE/DX = 0.0 ! ! A73 A(3,17,14) 85.4691 -DE/DX = 0.0 ! ! A74 A(3,17,18) 110.2204 -DE/DX = 0.0 ! ! A75 A(3,17,21) 123.0256 -DE/DX = 0.0 ! ! A76 A(9,17,14) 46.0718 -DE/DX = 0.0 ! ! A77 A(9,17,16) 90.2671 -DE/DX = 0.0 ! ! A78 A(9,17,18) 77.4708 -DE/DX = 0.0 ! ! A79 A(9,17,21) 118.4817 -DE/DX = 0.0 ! ! A80 A(14,17,16) 131.5736 -DE/DX = 0.0 ! ! A81 A(14,17,18) 84.8487 -DE/DX = 0.0 ! ! A82 A(14,17,21) 75.4468 -DE/DX = 0.0 ! ! A83 A(16,17,18) 108.1728 -DE/DX = 0.0 ! ! A84 A(16,17,21) 126.9411 -DE/DX = 0.0 ! ! A85 A(18,17,21) 120.4982 -DE/DX = 0.0 ! ! A86 A(17,18,19) 106.1181 -DE/DX = 0.0 ! ! A87 A(17,18,23) 131.3514 -DE/DX = 0.0 ! ! A88 A(19,18,23) 122.5276 -DE/DX = 0.0 ! ! A89 A(15,19,18) 110.7107 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -32.3824 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 170.5132 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 45.2735 -DE/DX = 0.0 ! ! D4 D(4,1,2,17) 69.1144 -DE/DX = 0.0 ! ! D5 D(4,1,2,21) 92.1839 -DE/DX = 0.0 ! ! D6 D(5,1,2,9) 86.8982 -DE/DX = 0.0 ! ! D7 D(5,1,2,14) -70.2062 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) 164.5541 -DE/DX = 0.0 ! ! D9 D(5,1,2,17) -171.605 -DE/DX = 0.0 ! ! D10 D(5,1,2,21) -148.5355 -DE/DX = 0.0 ! ! D11 D(6,1,2,9) -157.256 -DE/DX = 0.0 ! ! D12 D(6,1,2,14) 45.6396 -DE/DX = 0.0 ! ! D13 D(6,1,2,16) -79.6001 -DE/DX = 0.0 ! ! D14 D(6,1,2,17) -55.7592 -DE/DX = 0.0 ! ! D15 D(6,1,2,21) -32.6897 -DE/DX = 0.0 ! ! D16 D(2,1,4,3) 0.0094 -DE/DX = 0.0 ! ! D17 D(2,1,4,7) 118.1559 -DE/DX = 0.0 ! ! D18 D(2,1,4,8) -124.6296 -DE/DX = 0.0 ! ! D19 D(2,1,4,16) -48.4048 -DE/DX = 0.0 ! ! D20 D(5,1,4,3) -118.1367 -DE/DX = 0.0 ! ! D21 D(5,1,4,7) 0.0097 -DE/DX = 0.0 ! ! D22 D(5,1,4,8) 117.2243 -DE/DX = 0.0 ! ! D23 D(5,1,4,16) -166.5509 -DE/DX = 0.0 ! ! D24 D(6,1,4,3) 124.6495 -DE/DX = 0.0 ! ! D25 D(6,1,4,7) -117.204 -DE/DX = 0.0 ! ! D26 D(6,1,4,8) 0.0105 -DE/DX = 0.0 ! ! D27 D(6,1,4,16) 76.2353 -DE/DX = 0.0 ! ! D28 D(1,2,9,10) -160.019 -DE/DX = 0.0 ! ! D29 D(1,2,9,11) 34.4098 -DE/DX = 0.0 ! ! D30 D(14,2,9,10) -3.4956 -DE/DX = 0.0 ! ! D31 D(14,2,9,11) -169.0667 -DE/DX = 0.0 ! ! D32 D(16,2,9,10) 122.5203 -DE/DX = 0.0 ! ! D33 D(16,2,9,11) -43.0509 -DE/DX = 0.0 ! ! D34 D(21,2,9,10) 98.1557 -DE/DX = 0.0 ! ! D35 D(21,2,9,11) -67.4154 -DE/DX = 0.0 ! ! D36 D(1,2,16,3) -65.6478 -DE/DX = 0.0 ! ! D37 D(1,2,16,4) -27.4813 -DE/DX = 0.0 ! ! D38 D(1,2,16,8) -11.9201 -DE/DX = 0.0 ! ! D39 D(1,2,16,13) -66.6966 -DE/DX = 0.0 ! ! D40 D(1,2,16,15) -149.5152 -DE/DX = 0.0 ! ! D41 D(1,2,16,20) 2.6773 -DE/DX = 0.0 ! ! D42 D(9,2,16,3) 56.032 -DE/DX = 0.0 ! ! D43 D(9,2,16,4) 94.1985 -DE/DX = 0.0 ! ! D44 D(9,2,16,8) 109.7596 -DE/DX = 0.0 ! ! D45 D(9,2,16,13) 54.9832 -DE/DX = 0.0 ! ! D46 D(9,2,16,15) -27.8354 -DE/DX = 0.0 ! ! D47 D(9,2,16,20) 124.357 -DE/DX = 0.0 ! ! D48 D(14,2,16,3) 176.9054 -DE/DX = 0.0 ! ! D49 D(14,2,16,4) -144.928 -DE/DX = 0.0 ! ! D50 D(14,2,16,8) -129.3669 -DE/DX = 0.0 ! ! D51 D(14,2,16,13) 175.8567 -DE/DX = 0.0 ! ! D52 D(14,2,16,15) 93.0381 -DE/DX = 0.0 ! ! D53 D(14,2,16,20) -114.7695 -DE/DX = 0.0 ! ! D54 D(21,2,16,3) -152.2917 -DE/DX = 0.0 ! ! D55 D(21,2,16,4) -114.1252 -DE/DX = 0.0 ! ! D56 D(21,2,16,8) -98.564 -DE/DX = 0.0 ! ! D57 D(21,2,16,13) -153.3405 -DE/DX = 0.0 ! ! D58 D(21,2,16,15) 123.8409 -DE/DX = 0.0 ! ! D59 D(21,2,16,20) -83.9666 -DE/DX = 0.0 ! ! D60 D(1,2,17,3) -64.9389 -DE/DX = 0.0 ! ! D61 D(1,2,17,18) -175.5906 -DE/DX = 0.0 ! ! D62 D(11,3,4,1) 32.3687 -DE/DX = 0.0 ! ! D63 D(11,3,4,7) -86.9121 -DE/DX = 0.0 ! ! D64 D(11,3,4,8) 157.2436 -DE/DX = 0.0 ! ! D65 D(13,3,4,1) -170.5263 -DE/DX = 0.0 ! ! D66 D(13,3,4,7) 70.1929 -DE/DX = 0.0 ! ! D67 D(13,3,4,8) -45.6513 -DE/DX = 0.0 ! ! D68 D(17,3,4,1) -45.2882 -DE/DX = 0.0 ! ! D69 D(17,3,4,7) -164.569 -DE/DX = 0.0 ! ! D70 D(17,3,4,8) 79.5867 -DE/DX = 0.0 ! ! D71 D(20,3,4,1) -92.2002 -DE/DX = 0.0 ! ! D72 D(20,3,4,7) 148.5189 -DE/DX = 0.0 ! ! D73 D(20,3,4,8) 32.6747 -DE/DX = 0.0 ! ! D74 D(4,3,11,9) -34.4087 -DE/DX = 0.0 ! ! D75 D(4,3,11,12) 160.0222 -DE/DX = 0.0 ! ! D76 D(13,3,11,9) 169.068 -DE/DX = 0.0 ! ! D77 D(13,3,11,12) 3.4989 -DE/DX = 0.0 ! ! D78 D(16,3,11,9) 64.8047 -DE/DX = 0.0 ! ! D79 D(16,3,11,12) -100.7644 -DE/DX = 0.0 ! ! D80 D(17,3,11,9) 43.0486 -DE/DX = 0.0 ! ! D81 D(17,3,11,12) -122.5205 -DE/DX = 0.0 ! ! D82 D(20,3,11,9) 67.4214 -DE/DX = 0.0 ! ! D83 D(20,3,11,12) -98.1477 -DE/DX = 0.0 ! ! D84 D(11,3,16,2) -56.2306 -DE/DX = 0.0 ! ! D85 D(11,3,16,8) -144.5698 -DE/DX = 0.0 ! ! D86 D(11,3,16,15) 54.4142 -DE/DX = 0.0 ! ! D87 D(4,3,17,2) 65.6532 -DE/DX = 0.0 ! ! D88 D(4,3,17,9) 98.2247 -DE/DX = 0.0 ! ! D89 D(4,3,17,14) 66.7026 -DE/DX = 0.0 ! ! D90 D(4,3,17,18) 149.512 -DE/DX = 0.0 ! ! D91 D(4,3,17,21) -2.6782 -DE/DX = 0.0 ! ! D92 D(11,3,17,2) -56.0295 -DE/DX = 0.0 ! ! D93 D(11,3,17,9) -23.4579 -DE/DX = 0.0 ! ! D94 D(11,3,17,14) -54.98 -DE/DX = 0.0 ! ! D95 D(11,3,17,18) 27.8293 -DE/DX = 0.0 ! ! D96 D(11,3,17,21) -124.3608 -DE/DX = 0.0 ! ! D97 D(13,3,17,2) -176.9065 -DE/DX = 0.0 ! ! D98 D(13,3,17,9) -144.335 -DE/DX = 0.0 ! ! D99 D(13,3,17,14) -175.857 -DE/DX = 0.0 ! ! D100 D(13,3,17,18) -93.0477 -DE/DX = 0.0 ! ! D101 D(13,3,17,21) 114.7621 -DE/DX = 0.0 ! ! D102 D(20,3,17,2) 152.303 -DE/DX = 0.0 ! ! D103 D(20,3,17,9) -175.1254 -DE/DX = 0.0 ! ! D104 D(20,3,17,14) 153.3525 -DE/DX = 0.0 ! ! D105 D(20,3,17,18) -123.8382 -DE/DX = 0.0 ! ! D106 D(20,3,17,21) 83.9717 -DE/DX = 0.0 ! ! D107 D(1,4,16,2) 26.4594 -DE/DX = 0.0 ! ! D108 D(1,4,16,13) 149.0302 -DE/DX = 0.0 ! ! D109 D(1,4,16,15) 114.7044 -DE/DX = 0.0 ! ! D110 D(1,4,16,17) -0.0077 -DE/DX = 0.0 ! ! D111 D(1,4,16,20) -127.7576 -DE/DX = 0.0 ! ! D112 D(7,4,16,2) -116.3768 -DE/DX = 0.0 ! ! D113 D(7,4,16,13) 6.1939 -DE/DX = 0.0 ! ! D114 D(7,4,16,15) -28.1318 -DE/DX = 0.0 ! ! D115 D(7,4,16,17) -142.844 -DE/DX = 0.0 ! ! D116 D(7,4,16,20) 89.4062 -DE/DX = 0.0 ! ! D117 D(2,9,11,3) 0.0023 -DE/DX = 0.0 ! ! D118 D(2,9,11,12) 165.6488 -DE/DX = 0.0 ! ! D119 D(10,9,11,3) -165.6466 -DE/DX = 0.0 ! ! D120 D(10,9,11,12) -0.0002 -DE/DX = 0.0 ! ! D121 D(17,9,11,3) -46.1005 -DE/DX = 0.0 ! ! D122 D(17,9,11,12) 119.546 -DE/DX = 0.0 ! ! D123 D(10,9,17,3) 145.7603 -DE/DX = 0.0 ! ! D124 D(10,9,17,14) -80.598 -DE/DX = 0.0 ! ! D125 D(10,9,17,16) 122.926 -DE/DX = 0.0 ! ! D126 D(10,9,17,18) 14.3562 -DE/DX = 0.0 ! ! D127 D(10,9,17,21) -103.7372 -DE/DX = 0.0 ! ! D128 D(11,9,17,3) 22.8301 -DE/DX = 0.0 ! ! D129 D(11,9,17,14) 156.4718 -DE/DX = 0.0 ! ! D130 D(11,9,17,16) -0.0042 -DE/DX = 0.0 ! ! D131 D(11,9,17,18) -108.574 -DE/DX = 0.0 ! ! D132 D(11,9,17,21) 133.3326 -DE/DX = 0.0 ! ! D133 D(19,15,16,2) -43.9432 -DE/DX = 0.0 ! ! D134 D(19,15,16,3) -105.1512 -DE/DX = 0.0 ! ! D135 D(19,15,16,4) -102.1338 -DE/DX = 0.0 ! ! D136 D(19,15,16,8) -127.914 -DE/DX = 0.0 ! ! D137 D(19,15,16,13) -127.1853 -DE/DX = 0.0 ! ! D138 D(19,15,16,17) 5.0129 -DE/DX = 0.0 ! ! D139 D(19,15,16,20) 163.0501 -DE/DX = 0.0 ! ! D140 D(22,15,16,2) 135.4427 -DE/DX = 0.0 ! ! D141 D(22,15,16,3) 74.2347 -DE/DX = 0.0 ! ! D142 D(22,15,16,4) 77.2521 -DE/DX = 0.0 ! ! D143 D(22,15,16,8) 51.472 -DE/DX = 0.0 ! ! D144 D(22,15,16,13) 52.2006 -DE/DX = 0.0 ! ! D145 D(22,15,16,17) -175.6011 -DE/DX = 0.0 ! ! D146 D(22,15,16,20) -17.5639 -DE/DX = 0.0 ! ! D147 D(16,15,19,18) -8.3968 -DE/DX = 0.0 ! ! D148 D(22,15,19,18) 172.1499 -DE/DX = 0.0 ! ! D149 D(4,16,17,9) 53.5601 -DE/DX = 0.0 ! ! D150 D(4,16,17,14) 30.9629 -DE/DX = 0.0 ! ! D151 D(4,16,17,18) 130.4515 -DE/DX = 0.0 ! ! D152 D(4,16,17,21) -73.3216 -DE/DX = 0.0 ! ! D153 D(8,16,17,9) 74.6627 -DE/DX = 0.0 ! ! D154 D(8,16,17,14) 52.0655 -DE/DX = 0.0 ! ! D155 D(8,16,17,18) 151.5541 -DE/DX = 0.0 ! ! D156 D(8,16,17,21) -52.219 -DE/DX = 0.0 ! ! D157 D(13,16,17,9) 22.6083 -DE/DX = 0.0 ! ! D158 D(13,16,17,14) 0.011 -DE/DX = 0.0 ! ! D159 D(13,16,17,18) 99.4996 -DE/DX = 0.0 ! ! D160 D(13,16,17,21) -104.2735 -DE/DX = 0.0 ! ! D161 D(15,16,17,9) -76.8921 -DE/DX = 0.0 ! ! D162 D(15,16,17,14) -99.4893 -DE/DX = 0.0 ! ! D163 D(15,16,17,18) -0.0007 -DE/DX = 0.0 ! ! D164 D(15,16,17,21) 156.2262 -DE/DX = 0.0 ! ! D165 D(20,16,17,9) 126.8869 -DE/DX = 0.0 ! ! D166 D(20,16,17,14) 104.2897 -DE/DX = 0.0 ! ! D167 D(20,16,17,18) -156.2218 -DE/DX = 0.0 ! ! D168 D(20,16,17,21) 0.0051 -DE/DX = 0.0 ! ! D169 D(2,17,18,19) 105.151 -DE/DX = 0.0 ! ! D170 D(2,17,18,23) -74.235 -DE/DX = 0.0 ! ! D171 D(3,17,18,19) 43.9447 -DE/DX = 0.0 ! ! D172 D(3,17,18,23) -135.4412 -DE/DX = 0.0 ! ! D173 D(9,17,18,19) 81.0936 -DE/DX = 0.0 ! ! D174 D(9,17,18,23) -98.2924 -DE/DX = 0.0 ! ! D175 D(14,17,18,19) 127.1835 -DE/DX = 0.0 ! ! D176 D(14,17,18,23) -52.2025 -DE/DX = 0.0 ! ! D177 D(16,17,18,19) -5.0118 -DE/DX = 0.0 ! ! D178 D(16,17,18,23) 175.6023 -DE/DX = 0.0 ! ! D179 D(21,17,18,19) -163.0538 -DE/DX = 0.0 ! ! D180 D(21,17,18,23) 17.5602 -DE/DX = 0.0 ! ! D181 D(17,18,19,15) 8.3963 -DE/DX = 0.0 ! ! D182 D(23,18,19,15) -172.1504 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.778003 -0.270777 -0.392611 2 6 0 -0.344171 0.137122 -0.107789 3 6 0 -1.989031 2.278992 -0.435489 4 6 0 -2.721391 0.957608 -0.580425 5 1 0 -1.764539 -0.844707 -1.313266 6 1 0 -2.147724 -0.930513 0.380743 7 1 0 -3.130347 0.933444 -1.585089 8 1 0 -3.561428 0.910509 0.099392 9 6 0 0.165906 1.286202 -0.654060 10 1 0 1.227100 1.418877 -0.730551 11 6 0 -0.678297 2.385469 -0.822268 12 1 0 -0.255598 3.349532 -1.025974 13 1 0 -2.596545 3.163769 -0.395327 14 1 0 0.329087 -0.645825 0.187586 15 6 0 -0.831223 3.252383 1.886007 16 6 0 -1.643848 2.021608 1.753537 17 6 0 -0.815464 0.942759 1.918619 18 6 0 0.555613 1.446271 2.162361 19 8 0 0.491501 2.830958 2.013878 20 1 0 -2.697019 2.049835 1.909894 21 1 0 -1.094643 -0.037043 2.229144 22 8 0 -1.139717 4.403500 1.884637 23 8 0 1.568784 0.876116 2.424350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517690 0.000000 3 C 2.558846 2.720397 0.000000 4 C 1.560188 2.558859 1.517700 0.000000 5 H 1.084980 2.105851 3.252442 2.168170 0.000000 6 H 1.081675 2.152048 3.315470 2.194980 1.738925 7 H 2.168176 3.252588 2.105869 1.084979 2.258571 8 H 2.195019 3.315388 2.152040 1.081680 2.881874 9 C 2.504261 1.370758 2.382678 2.906868 2.949905 10 H 3.464070 2.121231 3.342208 3.978177 3.796482 11 C 2.906820 2.382685 1.370751 2.504298 3.443114 12 H 3.978128 3.342228 2.121206 3.464095 4.466663 13 H 3.530740 3.783710 1.074019 2.217429 4.195560 14 H 2.217458 1.074024 3.783708 3.530758 2.583676 15 C 4.301296 3.730589 2.770804 3.862902 5.281342 16 C 3.143085 2.950421 2.230972 2.782189 4.199477 17 C 2.782254 2.231031 2.950357 3.142929 3.813248 18 C 3.862887 2.770751 3.730611 4.301212 4.765676 19 O 4.534600 3.529387 3.529462 4.534592 5.447028 20 H 3.395785 3.642171 2.460607 2.719419 4.431326 21 H 2.719414 2.460650 3.642008 3.395485 3.694557 22 O 5.238524 4.775420 3.258504 4.522432 6.177431 23 O 4.522346 3.258409 4.775435 5.238408 5.295474 6 7 8 9 10 6 H 0.000000 7 H 2.881732 0.000000 8 H 2.338179 1.738918 0.000000 9 C 3.367124 3.443333 3.821237 0.000000 10 H 4.259583 4.466904 4.886435 1.072188 0.000000 11 C 3.821281 2.950055 3.367107 1.396195 2.138516 12 H 4.886489 3.796614 4.259553 2.138531 2.452161 13 H 4.191284 2.583569 2.500585 3.350124 4.216311 14 H 2.500590 4.195731 4.191189 2.113699 2.431542 15 C 4.636336 4.765707 4.016265 3.363343 3.800634 16 C 3.294461 3.813163 2.765475 3.100412 3.843998 17 C 2.765705 4.199375 3.294078 2.774837 3.378885 18 C 4.016378 5.281352 4.636045 2.847756 2.969947 19 O 4.876608 5.447101 4.876435 3.100028 3.172849 20 H 3.394481 3.694457 2.307203 3.918333 4.771663 21 H 2.307347 4.431063 3.393925 3.413624 4.033608 22 O 5.632891 5.295554 4.610073 4.226958 4.620498 23 O 4.610061 6.177437 5.632556 3.407762 3.219431 11 12 13 14 15 11 C 0.000000 12 H 1.072188 0.000000 13 H 2.113694 2.431513 0.000000 14 H 3.350130 4.216332 4.838606 0.000000 15 C 2.847750 2.969918 2.885948 4.407604 0.000000 16 C 2.774789 3.378802 2.613385 3.668770 1.480781 17 C 3.100434 3.844039 3.668716 2.613441 2.309908 18 C 3.363426 3.800781 4.407682 2.885812 2.293845 19 O 3.100098 3.172975 3.930783 3.930616 1.394113 20 H 3.413590 4.033494 2.562224 4.403435 2.219884 21 H 3.918294 4.771653 4.403266 2.562339 3.317749 22 O 3.407739 3.219342 2.976158 5.525671 1.191738 23 O 4.227061 4.620701 5.525748 2.975947 3.420013 16 17 18 19 20 16 C 0.000000 17 C 1.370178 0.000000 18 C 2.309930 1.480806 0.000000 19 O 2.298378 2.298376 1.394100 0.000000 20 H 1.065089 2.183104 3.317777 3.284453 0.000000 21 H 2.183088 1.065072 2.219916 3.284452 2.650394 22 O 2.438184 3.476064 3.420011 2.269463 2.822334 23 O 3.476082 2.438205 1.191734 2.269457 4.454139 21 22 23 21 H 0.000000 22 O 4.454115 0.000000 23 O 2.822376 4.479922 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 -2.377815 0.780111 -0.523050 2 6 0 -1.253924 1.360179 0.315860 3 6 0 -1.253938 -1.360218 0.315752 4 6 0 -2.377756 -0.780077 -0.523227 5 1 0 -3.307943 1.129213 -0.086963 6 1 0 -2.340914 1.169196 -1.531649 7 1 0 -3.307928 -1.129358 -0.087378 8 1 0 -2.340640 -1.168982 -1.531892 9 6 0 -0.817337 0.698027 1.433859 10 1 0 -0.273008 1.225959 2.191869 11 6 0 -0.817368 -0.698168 1.433810 12 1 0 -0.273068 -1.226201 2.191771 13 1 0 -1.093262 -2.419322 0.238313 14 1 0 -1.093180 2.419284 0.238490 15 6 0 1.455853 -1.146893 -0.221724 16 6 0 0.345350 -0.685120 -1.085589 17 6 0 0.345310 0.685058 -1.085625 18 6 0 1.455793 1.146953 -0.221757 19 8 0 2.002662 0.000060 0.351905 20 1 0 -0.058754 -1.325266 -1.834806 21 1 0 -0.058894 1.325129 -1.834831 22 8 0 1.868901 -2.239914 0.012660 23 8 0 1.868761 2.240008 0.012587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366132 0.8949674 0.6725048 ********************************************************************** 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 -- -20.52170 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22312 -11.22288 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50188 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18286 -1.11699 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94031 -0.88085 -0.85107 -0.83644 -0.79765 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65386 -0.63350 -0.61813 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57950 -0.57134 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45949 -0.43660 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09471 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27711 0.28221 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32820 0.32987 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38870 0.41149 0.41332 0.42258 0.45863 Alpha virt. eigenvalues -- 0.47901 0.48368 0.56226 0.57575 0.64966 Alpha virt. eigenvalues -- 0.66600 0.68662 0.70561 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87236 0.92484 0.93679 0.94054 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00622 1.02604 1.03192 Alpha virt. eigenvalues -- 1.05228 1.09012 1.09029 1.10978 1.13459 Alpha virt. eigenvalues -- 1.15772 1.16327 1.17332 1.20258 1.23271 Alpha virt. eigenvalues -- 1.27395 1.27413 1.27707 1.29188 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35603 1.36656 1.38070 Alpha virt. eigenvalues -- 1.39621 1.41431 1.45458 1.49113 1.52615 Alpha virt. eigenvalues -- 1.59567 1.62064 1.69680 1.73427 1.77574 Alpha virt. eigenvalues -- 1.83151 1.87391 1.91083 1.91430 1.94418 Alpha virt. eigenvalues -- 1.94514 1.99510 2.03817 2.04682 2.09434 Alpha virt. eigenvalues -- 2.14131 2.16332 2.42469 2.46501 2.52187 Alpha virt. eigenvalues -- 2.61843 3.24359 3.57054 3.76554 3.94608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.441390 0.266993 -0.062009 0.231163 0.396792 0.387063 2 C 0.266993 5.483361 -0.041156 -0.062003 -0.051854 -0.046019 3 C -0.062009 -0.041156 5.483366 0.266989 0.003450 0.002997 4 C 0.231163 -0.062003 0.266989 5.441397 -0.042564 -0.037064 5 H 0.396792 -0.051854 0.003450 -0.042564 0.473365 -0.026087 6 H 0.387063 -0.046019 0.002997 -0.037064 -0.026087 0.495918 7 H -0.042561 0.003450 -0.051848 0.396792 -0.005571 0.002062 8 H -0.037062 0.002997 -0.046023 0.387062 0.002063 -0.004337 9 C -0.103349 0.439885 -0.108417 0.010142 -0.001003 0.003981 10 H 0.001771 -0.035668 0.002503 0.000025 -0.000041 -0.000021 11 C 0.010142 -0.108415 0.439882 -0.103333 0.000042 -0.000346 12 H 0.000025 0.002503 -0.035673 0.001771 -0.000005 0.000001 13 H 0.002133 0.000054 0.395522 -0.031460 -0.000017 -0.000045 14 H -0.031455 0.395519 0.000054 0.002133 -0.001020 -0.000993 15 C -0.000004 0.001843 -0.016325 0.000390 0.000002 0.000000 16 C -0.005433 -0.020850 0.047414 -0.031943 0.000032 0.001097 17 C -0.031933 0.047417 -0.020855 -0.005439 0.001583 -0.003351 18 C 0.000390 -0.016327 0.001843 -0.000004 -0.000021 0.000054 19 O -0.000012 -0.000999 -0.000998 -0.000012 0.000000 0.000000 20 H -0.000225 0.000754 -0.009063 -0.001202 0.000008 -0.000145 21 H -0.001201 -0.009061 0.000754 -0.000225 0.000019 0.002415 22 O 0.000000 0.000004 -0.001871 0.000014 0.000000 0.000000 23 O 0.000014 -0.001872 0.000004 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C -0.042561 -0.037062 -0.103349 0.001771 0.010142 0.000025 2 C 0.003450 0.002997 0.439885 -0.035668 -0.108415 0.002503 3 C -0.051848 -0.046023 -0.108417 0.002503 0.439882 -0.035673 4 C 0.396792 0.387062 0.010142 0.000025 -0.103333 0.001771 5 H -0.005571 0.002063 -0.001003 -0.000041 0.000042 -0.000005 6 H 0.002062 -0.004337 0.003981 -0.000021 -0.000346 0.000001 7 H 0.473362 -0.026090 0.000042 -0.000005 -0.001001 -0.000041 8 H -0.026090 0.495931 -0.000345 0.000001 0.003980 -0.000021 9 C 0.000042 -0.000345 5.308961 0.401367 0.407280 -0.032208 10 H -0.000005 0.000001 0.401367 0.395687 -0.032211 -0.001394 11 C -0.001001 0.003980 0.407280 -0.032211 5.308959 0.401367 12 H -0.000041 -0.000021 -0.032208 -0.001394 0.401367 0.395689 13 H -0.001020 -0.000992 0.003348 -0.000031 -0.037539 -0.001859 14 H -0.000017 -0.000045 -0.037540 -0.001859 0.003348 -0.000031 15 C -0.000021 0.000055 0.002642 0.000058 -0.021877 0.000660 16 C 0.001583 -0.003355 -0.030405 -0.000164 -0.016647 0.000984 17 C 0.000032 0.001098 -0.016642 0.000985 -0.030404 -0.000164 18 C 0.000002 0.000000 -0.021876 0.000659 0.002642 0.000058 19 O 0.000000 0.000000 0.002774 -0.000208 0.002772 -0.000208 20 H 0.000019 0.002416 0.000050 0.000000 0.000213 -0.000006 21 H 0.000008 -0.000145 0.000214 -0.000006 0.000050 0.000000 22 O 0.000000 0.000001 0.000119 0.000000 -0.001948 0.000295 23 O 0.000000 0.000000 -0.001948 0.000295 0.000119 0.000000 13 14 15 16 17 18 1 C 0.002133 -0.031455 -0.000004 -0.005433 -0.031933 0.000390 2 C 0.000054 0.395519 0.001843 -0.020850 0.047417 -0.016327 3 C 0.395522 0.000054 -0.016325 0.047414 -0.020855 0.001843 4 C -0.031460 0.002133 0.000390 -0.031943 -0.005439 -0.000004 5 H -0.000017 -0.001020 0.000002 0.000032 0.001583 -0.000021 6 H -0.000045 -0.000993 0.000000 0.001097 -0.003351 0.000054 7 H -0.001020 -0.000017 -0.000021 0.001583 0.000032 0.000002 8 H -0.000992 -0.000045 0.000055 -0.003355 0.001098 0.000000 9 C 0.003348 -0.037540 0.002642 -0.030405 -0.016642 -0.021876 10 H -0.000031 -0.001859 0.000058 -0.000164 0.000985 0.000659 11 C -0.037539 0.003348 -0.021877 -0.016647 -0.030404 0.002642 12 H -0.001859 -0.000031 0.000660 0.000984 -0.000164 0.000058 13 H 0.412480 0.000001 0.001455 -0.011957 0.000593 -0.000045 14 H 0.000001 0.412471 -0.000045 0.000593 -0.011957 0.001455 15 C 0.001455 -0.000045 4.384221 0.140811 -0.071522 -0.082747 16 C -0.011957 0.000593 0.140811 6.011303 0.177649 -0.071520 17 C 0.000593 -0.011957 -0.071522 0.177649 6.011251 0.140844 18 C -0.000045 0.001455 -0.082747 -0.071520 0.140844 4.384185 19 O 0.000036 0.000036 0.189927 -0.106653 -0.106650 0.189916 20 H -0.000102 -0.000007 -0.022229 0.388043 -0.024389 0.002091 21 H -0.000007 -0.000102 0.002091 -0.024391 0.388047 -0.022227 22 O 0.002105 0.000000 0.576627 -0.083326 0.003746 -0.001265 23 O 0.000000 0.002107 -0.001265 0.003746 -0.083324 0.576625 19 20 21 22 23 1 C -0.000012 -0.000225 -0.001201 0.000000 0.000014 2 C -0.000999 0.000754 -0.009061 0.000004 -0.001872 3 C -0.000998 -0.009063 0.000754 -0.001871 0.000004 4 C -0.000012 -0.001202 -0.000225 0.000014 0.000000 5 H 0.000000 0.000008 0.000019 0.000000 0.000000 6 H 0.000000 -0.000145 0.002415 0.000000 0.000001 7 H 0.000000 0.000019 0.000008 0.000000 0.000000 8 H 0.000000 0.002416 -0.000145 0.000001 0.000000 9 C 0.002774 0.000050 0.000214 0.000119 -0.001948 10 H -0.000208 0.000000 -0.000006 0.000000 0.000295 11 C 0.002772 0.000213 0.000050 -0.001948 0.000119 12 H -0.000208 -0.000006 0.000000 0.000295 0.000000 13 H 0.000036 -0.000102 -0.000007 0.002105 0.000000 14 H 0.000036 -0.000007 -0.000102 0.000000 0.002107 15 C 0.189927 -0.022229 0.002091 0.576627 -0.001265 16 C -0.106653 0.388043 -0.024391 -0.083326 0.003746 17 C -0.106650 -0.024389 0.388047 0.003746 -0.083324 18 C 0.189916 0.002091 -0.022227 -0.001265 0.576625 19 O 8.630504 0.001387 0.001387 -0.045230 -0.045231 20 H 0.001387 0.374430 -0.000081 -0.000965 -0.000002 21 H 0.001387 -0.000081 0.374428 -0.000002 -0.000965 22 O -0.045230 -0.000965 -0.000002 8.142069 -0.000001 23 O -0.045231 -0.000002 -0.000965 -0.000001 8.142077 Mulliken atomic charges: 1 1 C -0.422633 2 C -0.250554 3 C -0.250540 4 C -0.422628 5 H 0.250826 6 H 0.222819 7 H 0.250824 8 H 0.222814 9 C -0.227073 10 H 0.268256 11 C -0.227078 12 H 0.268255 13 H 0.267348 14 H 0.267354 15 C 0.915253 16 C -0.366614 17 C -0.366613 18 C 0.915267 19 O -0.712539 20 H 0.289008 21 H 0.289003 22 O -0.590374 23 O -0.590381 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051013 2 C 0.016800 3 C 0.016808 4 C 0.051009 9 C 0.041183 11 C 0.041177 15 C 0.915253 16 C -0.077607 17 C -0.077610 18 C 0.915267 19 O -0.712539 22 O -0.590374 23 O -0.590381 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1863.6157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3204 Y= -0.0003 Z= -2.2654 Tot= 6.7141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1149 YY= -85.0860 ZZ= -71.4838 XY= 0.0000 XZ= -0.4991 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5533 YY= -4.5245 ZZ= 9.0778 XY= 0.0000 XZ= -0.4991 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1258 YYY= -0.0033 ZZZ= 0.4078 XYY= -31.8131 XXY= 0.0012 XXZ= -12.6546 XZZ= 9.4484 YZZ= -0.0001 YYZ= -2.8859 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7293 YYYY= -860.8869 ZZZZ= -368.3803 XXXY= 0.0059 XXXZ= -4.7147 YYYX= -0.0017 YYYZ= 0.0024 ZZZX= 24.6960 ZZZY= -0.0005 XXYY= -394.5572 XXZZ= -276.8434 YYZZ= -179.7785 XXYZ= 0.0018 YYXZ= 2.3088 ZZXY= -0.0013 N-N= 8.246785660985D+02 E-N=-3.066508607842D+03 KE= 6.044486158282D+02 1|1|UNPC-CHWS-262|FTS|RHF|3-21G|C10H10O3|ALF10|12-Mar-2013|0||# opt=(c alcfc,ts,noeigen) hf/3-21g||Title Card Required||0,1|C,-1.7780034611,- 0.2707772534,-0.3926106033|C,-0.3441705941,0.1371216517,-0.1077885384| C,-1.9890305443,2.2789919747,-0.4354893644|C,-2.7213914485,0.957608013 ,-0.5804245626|H,-1.764538845,-0.8447066644,-1.3132658522|H,-2.1477239 876,-0.9305126046,0.3807432562|H,-3.1303473399,0.9334442346,-1.5850894 593|H,-3.5614282802,0.9105090294,0.0993918676|C,0.1659060159,1.2862021 088,-0.6540597484|H,1.2270999718,1.418877474,-0.7305513649|C,-0.678297 0649,2.3854691698,-0.8222679701|H,-0.2555976571,3.3495315375,-1.025973 5229|H,-2.5965445271,3.1637687429,-0.3953271498|H,0.3290869523,-0.6458 245512,0.1875862064|C,-0.8312234102,3.2523831629,1.8860069531|C,-1.643 8480414,2.0216082823,1.7535373833|C,-0.8154642963,0.9427590172,1.91861 94653|C,0.5556130672,1.446271328,2.1623605567|O,0.4915011945,2.8309584 488,2.013877629|H,-2.6970191234,2.0498347281,1.9098943208|H,-1.0946430 415,-0.037043399,2.2291439973|O,-1.1397167033,4.4034996126,1.884636514 3|O,1.568783834,0.8761162563,2.4243497561||Version=EM64W-G09RevC.01|St ate=1-A|HF=-605.6103682|RMSD=3.651e-009|RMSF=5.786e-006|Dipole=-1.8000 598,-1.5573931,-1.1454456|Quadrupole=0.265301,-2.1314961,1.8661951,2.1 160068,-4.381782,-2.5641585|PG=C01 [X(C10H10O3)]||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 13 minutes 24.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:56:58 2013.