Entering Link 1 = C:\G09W\l1.exe PID= 5064. 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 30-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\xt810\Desktop\project\endo_ts_opt.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; ----------- endo_ts_opt ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.36321 1.08886 0.02758 C -0.81654 0.69629 0.01153 C -1.4847 3.19821 0.28674 C -2.70768 2.37239 0.28763 H -3.11495 0.34786 -0.14764 H -3.70208 2.73015 0.4552 C 0.37691 1.84515 -1.60602 H 1.35941 2.20426 -1.381 C -0.55553 2.95398 -1.83263 H -0.1383 3.90699 -2.08281 H -1.65775 4.23349 0.49444 H -0.7426 -0.35423 -0.17775 C -0.42987 2.65433 1.3507 H 0.50481 3.0679 1.03411 H -0.64646 2.9636 2.35187 C -0.36829 1.09972 1.3644 H 0.61144 0.77408 1.64545 H -1.08058 0.68315 2.04559 C 0.33813 0.97072 -2.84967 C -1.37795 2.44758 -3.03351 O -2.35303 3.07899 -3.51736 O 1.24735 0.17354 -3.19808 O -0.90253 1.17793 -3.56872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5958 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3542 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3153 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4812 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4757 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.327 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5939 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4664 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.5208 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.5411 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5559 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.07 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2584 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4489 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2584 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4576 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.7937 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.5921 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.6063 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 112.6158 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 108.076 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 102.5401 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.1452 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 110.302 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.0837 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 105.8276 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 114.0362 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 110.9225 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.0548 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 107.933 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 107.9152 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 108.6322 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.6904 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 125.6743 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 119.5327 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 98.9401 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 105.835 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.2595 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 112.8531 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 106.9891 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 101.1 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 105.9726 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 122.0812 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 117.4949 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 102.1979 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 108.5766 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 104.4008 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 113.0792 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 111.9016 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 109.9958 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.7461 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 106.7724 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 104.6031 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 115.7292 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 105.9017 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.0373 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 111.6078 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 108.8944 calculate D2E/DX2 analytically ! ! A43 A(7,19,22) 124.9062 calculate D2E/DX2 analytically ! ! A44 A(7,19,23) 110.2094 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 124.8818 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 123.247 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 113.4722 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 123.2729 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 102.8058 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -61.1578 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 178.1986 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.3785 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 119.8629 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.7806 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.6007 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 9.3215 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -171.294 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -171.6994 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 7.6851 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 140.0513 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 19.322 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -91.2919 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -99.9205 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 139.3502 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 28.7363 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 26.1662 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -94.5631 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 154.823 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -68.9807 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 169.7817 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 49.0477 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 51.1735 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -70.0641 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) 169.202 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 174.4302 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 53.1926 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -67.5414 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 59.4703 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -119.9143 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -179.418 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 1.1974 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.3384 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 123.277 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -93.11 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 143.8298 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 19.0444 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 143.2355 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 20.1753 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -104.6101 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 25.698 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -97.3622 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 137.8525 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 160.2709 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -80.1799 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 40.4429 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 44.763 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 164.3123 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -75.0649 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -74.146 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 45.4032 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 166.026 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 32.2335 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 146.9569 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -94.3618 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -94.395 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 20.3285 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 139.0098 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 141.921 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -103.3556 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 15.3257 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,22) -96.9431 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,23) 82.4918 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,22) 35.5534 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,23) -145.0118 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,22) 158.2503 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,23) -22.3148 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) 64.6794 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) -116.3172 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) 176.27 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) -4.7266 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) -58.9138 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) 120.0896 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 25.3975 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 150.3246 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -88.6647 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -90.6375 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 34.2896 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 155.3002 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 149.622 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -85.4509 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 35.5597 calculate D2E/DX2 analytically ! ! D83 D(7,19,23,20) 18.1857 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) -162.3792 calculate D2E/DX2 analytically ! ! D85 D(9,20,23,19) -8.3343 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) 170.6688 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 -2.363205 1.088864 0.027575 2 6 0 -0.816539 0.696292 0.011530 3 6 0 -1.484701 3.198206 0.286739 4 6 0 -2.707678 2.372387 0.287635 5 1 0 -3.114945 0.347861 -0.147643 6 1 0 -3.702075 2.730152 0.455201 7 6 0 0.376915 1.845150 -1.606022 8 1 0 1.359413 2.204264 -1.381000 9 6 0 -0.555532 2.953982 -1.832632 10 1 0 -0.138305 3.906994 -2.082811 11 1 0 -1.657745 4.233492 0.494436 12 1 0 -0.742603 -0.354234 -0.177752 13 6 0 -0.429874 2.654334 1.350699 14 1 0 0.504807 3.067904 1.034106 15 1 0 -0.646461 2.963601 2.351871 16 6 0 -0.368294 1.099715 1.364398 17 1 0 0.611436 0.774083 1.645453 18 1 0 -1.080579 0.683151 2.045591 19 6 0 0.338132 0.970724 -2.849672 20 6 0 -1.377954 2.447578 -3.033511 21 8 0 -2.353033 3.078992 -3.517359 22 8 0 1.247348 0.173536 -3.198080 23 8 0 -0.902532 1.177929 -3.568720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.595791 0.000000 3 C 2.299621 2.604180 0.000000 4 C 1.354151 2.542034 1.475687 0.000000 5 H 1.070000 2.330110 3.312227 2.110460 0.000000 6 H 2.160848 3.558055 2.272489 1.070000 2.526550 7 C 3.278546 2.315314 2.979751 3.657681 4.069622 8 H 4.133532 2.991302 3.443582 4.399300 4.998728 9 C 3.194795 2.926811 2.326958 3.076608 4.022642 10 H 4.164825 3.892926 2.816013 3.817815 5.027195 11 H 3.256427 3.667780 1.070000 2.146820 4.199265 12 H 2.179689 1.070000 3.658728 3.393018 2.474238 13 C 2.817645 2.403500 1.593884 2.529425 3.843755 14 H 3.627009 2.901062 2.129243 3.370612 4.679505 15 H 3.444445 3.262945 2.241083 2.976444 4.379849 16 C 2.401433 1.481190 2.609861 2.872600 3.224228 17 H 3.400751 2.171375 3.480843 3.926165 4.157256 18 H 2.425308 2.051169 3.095541 2.931106 3.010207 19 C 3.948384 3.097589 4.256932 4.591766 4.428618 20 C 3.490999 3.557312 3.405716 3.578244 3.969154 21 O 4.065374 4.526713 3.903764 3.886263 4.403926 22 O 4.927349 3.851558 5.362526 5.712039 5.325895 23 O 3.882633 3.613525 4.391470 4.422303 4.157830 6 7 8 9 10 6 H 0.000000 7 C 4.655108 0.000000 8 H 5.409885 1.070000 0.000000 9 C 3.896796 1.466396 2.105484 0.000000 10 H 4.530665 2.178068 2.373812 1.070000 0.000000 11 H 2.537884 3.775704 4.091243 2.875285 3.009569 12 H 4.321174 2.851415 3.523094 3.703771 4.706643 13 C 3.393371 3.169840 3.296406 3.199872 3.666492 14 H 4.259937 2.912346 2.703510 3.058673 3.291327 15 H 3.603974 4.238295 4.305166 4.185502 4.562304 16 C 3.820872 3.151889 3.426691 3.700589 4.451624 17 H 4.883574 3.431366 3.429914 4.267417 4.927190 18 H 3.686706 4.099854 4.473128 4.524706 5.322100 19 C 5.508271 1.520786 2.172931 2.401315 3.071928 20 C 4.201488 2.340985 3.206738 1.541082 2.137862 21 O 4.209850 3.553616 4.371662 2.466767 2.765598 22 O 6.661797 2.467103 2.727305 3.584090 4.135524 23 O 5.141866 2.436053 3.309966 2.507743 3.199963 11 12 13 14 15 11 H 0.000000 12 H 4.726157 0.000000 13 C 2.175912 3.389019 0.000000 14 H 2.515247 3.838706 1.070000 0.000000 15 H 2.466857 4.173280 1.070000 1.752941 0.000000 16 C 3.498582 2.152279 1.555898 2.178340 2.127569 17 H 4.294361 2.535863 2.169459 2.376286 2.622084 18 H 3.917158 2.476621 2.189030 3.037038 2.341521 19 C 5.080575 3.172170 4.589934 4.416976 5.656592 20 C 3.964112 4.050825 4.490313 4.524942 5.459277 21 O 4.232114 5.053068 5.251368 5.374309 6.113391 22 O 6.209467 3.655247 5.445992 5.180747 6.494069 23 O 5.139655 3.724482 5.157894 5.170940 6.189313 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.741061 0.000000 19 C 4.274817 4.507717 5.104806 0.000000 20 C 4.709326 5.352660 5.385064 2.271529 0.000000 21 O 5.629233 6.383988 6.189152 3.483240 1.258400 22 O 4.927911 4.921875 5.759778 1.258400 3.477148 23 O 4.962578 5.444520 5.638883 1.448865 1.457561 21 22 23 21 O 0.000000 22 O 4.637494 0.000000 23 O 2.391784 2.401700 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423873 0.405853 1.465928 2 6 0 1.042519 -1.006246 0.827889 3 6 0 1.749847 0.944325 -0.745869 4 6 0 1.902529 1.379696 0.655841 5 1 0 1.318810 0.574557 2.517309 6 1 0 2.313160 2.313802 0.977910 7 6 0 -0.634945 -0.842151 -0.759520 8 1 0 -0.575192 -1.428517 -1.652552 9 6 0 -0.529014 0.590094 -1.055778 10 1 0 -0.742572 0.904779 -2.055912 11 1 0 2.112355 1.650382 -1.463484 12 1 0 0.716447 -1.650248 1.617723 13 6 0 2.500201 -0.439268 -0.997080 14 1 0 2.050422 -0.828243 -1.886629 15 1 0 3.554406 -0.324781 -1.140064 16 6 0 2.312822 -1.425325 0.191785 17 1 0 2.344749 -2.435041 -0.160852 18 1 0 3.070532 -1.294025 0.935785 19 6 0 -1.940414 -1.044725 -0.006191 20 6 0 -1.587172 1.196590 -0.113760 21 8 0 -1.780007 2.434812 0.001091 22 8 0 -2.562271 -2.135606 0.076533 23 8 0 -2.358296 0.196327 0.613788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2092630 0.6844132 0.5394289 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.3033737296 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.130025542834 A.U. after 17 cycles Convg = 0.2947D-08 -V/T = 1.0028 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=1.20D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.26D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.51D-04 Max=9.39D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.56D-04 Max=2.12D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.87D-05 Max=5.28D-04 LinEq1: Iter= 5 NonCon= 52 RMS=7.82D-06 Max=9.80D-05 LinEq1: Iter= 6 NonCon= 13 RMS=1.55D-06 Max=1.75D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.10D-07 Max=3.78D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.49110 -1.43947 -1.40314 -1.34710 -1.22141 Alpha occ. eigenvalues -- -1.19725 -1.12563 -0.95114 -0.88084 -0.85955 Alpha occ. eigenvalues -- -0.80806 -0.80086 -0.68480 -0.66284 -0.65544 Alpha occ. eigenvalues -- -0.62828 -0.61363 -0.60398 -0.57097 -0.55828 Alpha occ. eigenvalues -- -0.54582 -0.53258 -0.52217 -0.51803 -0.49960 Alpha occ. eigenvalues -- -0.49066 -0.46557 -0.45305 -0.44952 -0.43053 Alpha occ. eigenvalues -- -0.42258 -0.41516 -0.37355 -0.33962 Alpha virt. eigenvalues -- -0.04674 -0.04233 0.02190 0.03998 0.04274 Alpha virt. eigenvalues -- 0.05466 0.09543 0.10365 0.11100 0.11374 Alpha virt. eigenvalues -- 0.11599 0.12931 0.13213 0.13892 0.14247 Alpha virt. eigenvalues -- 0.14872 0.15230 0.15331 0.15756 0.16089 Alpha virt. eigenvalues -- 0.16150 0.16324 0.16609 0.17577 0.18567 Alpha virt. eigenvalues -- 0.18695 0.22098 0.22523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156467 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.023651 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.014806 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155549 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857281 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840905 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.184630 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855274 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.189864 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855432 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.887288 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883581 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.152964 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.906223 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.896900 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.158466 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.896221 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900104 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.700687 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.714677 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.273303 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.272469 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.223258 Mulliken atomic charges: 1 1 C -0.156467 2 C -0.023651 3 C -0.014806 4 C -0.155549 5 H 0.142719 6 H 0.159095 7 C -0.184630 8 H 0.144726 9 C -0.189864 10 H 0.144568 11 H 0.112712 12 H 0.116419 13 C -0.152964 14 H 0.093777 15 H 0.103100 16 C -0.158466 17 H 0.103779 18 H 0.099896 19 C 0.299313 20 C 0.285323 21 O -0.273303 22 O -0.272469 23 O -0.223258 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013748 2 C 0.092768 3 C 0.097906 4 C 0.003547 7 C -0.039904 9 C -0.045296 13 C 0.043912 16 C 0.045209 19 C 0.299313 20 C 0.285323 21 O -0.273303 22 O -0.272469 23 O -0.223258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.156467 2 C -0.023651 3 C -0.014806 4 C -0.155549 5 H 0.142719 6 H 0.159095 7 C -0.184630 8 H 0.144726 9 C -0.189864 10 H 0.144568 11 H 0.112712 12 H 0.116419 13 C -0.152964 14 H 0.093777 15 H 0.103100 16 C -0.158466 17 H 0.103779 18 H 0.099896 19 C 0.299313 20 C 0.285323 21 O -0.273303 22 O -0.272469 23 O -0.223258 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013748 2 C 0.092768 3 C 0.097906 4 C 0.003547 5 H 0.000000 6 H 0.000000 7 C -0.039904 8 H 0.000000 9 C -0.045296 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.043912 14 H 0.000000 15 H 0.000000 16 C 0.045209 17 H 0.000000 18 H 0.000000 19 C 0.299313 20 C 0.285323 21 O -0.273303 22 O -0.272469 23 O -0.223258 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3368 Y= -0.6022 Z= -1.3897 Tot= 6.5153 N-N= 4.503033737296D+02 E-N=-8.040253624627D+02 KE=-4.639688259567D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 103.805 17.567 102.009 12.278 -4.765 73.287 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 0.064177840 -0.009546846 -0.015508798 2 6 -0.075611038 0.027014797 -0.017157159 3 6 0.003411044 -0.031221150 0.027206663 4 6 0.069108479 -0.004367526 -0.018033294 5 1 -0.004742006 -0.019271801 -0.005441344 6 1 -0.013438051 0.010094578 -0.002932300 7 6 -0.055362199 -0.010316230 0.000044428 8 1 0.021988921 -0.010292163 0.024935928 9 6 -0.018372661 -0.055306078 0.012300847 10 1 0.000156054 0.026593067 0.012788444 11 1 0.003770839 0.026971491 -0.015543263 12 1 0.014343284 -0.017834427 -0.020963427 13 6 -0.033587312 -0.023584158 -0.058798268 14 1 0.032852256 0.010528231 -0.007754153 15 1 -0.014211259 0.017088256 0.026040238 16 6 0.008439093 0.059890344 -0.041519896 17 1 0.032106595 -0.010478284 0.005338276 18 1 -0.022390125 -0.012233382 0.030688364 19 6 0.020411357 -0.037119060 0.011149623 20 6 -0.051658609 0.030108537 -0.001023788 21 8 0.059408174 -0.057501185 0.013820666 22 8 -0.070662617 0.045271081 0.004914927 23 8 0.029861942 0.045511907 0.035447285 ------------------------------------------------------------------- Cartesian Forces: Max 0.075611038 RMS 0.031626545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081094676 RMS 0.018563734 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 --- -0.05533 -0.01052 0.00188 0.00318 0.00671 Eigenvalues --- 0.00804 0.01014 0.01400 0.01449 0.01744 Eigenvalues --- 0.01868 0.02131 0.02324 0.02634 0.02734 Eigenvalues --- 0.02876 0.03202 0.03235 0.03494 0.03733 Eigenvalues --- 0.03806 0.03950 0.03985 0.04262 0.04605 Eigenvalues --- 0.04633 0.06189 0.06355 0.06630 0.07011 Eigenvalues --- 0.07858 0.08937 0.09714 0.09959 0.10298 Eigenvalues --- 0.11545 0.13455 0.14879 0.15680 0.18593 Eigenvalues --- 0.20194 0.20720 0.23776 0.27636 0.29952 Eigenvalues --- 0.31216 0.34161 0.35575 0.39049 0.39824 Eigenvalues --- 0.39887 0.40116 0.40278 0.40568 0.40666 Eigenvalues --- 0.41684 0.42575 0.44256 0.48137 0.49790 Eigenvalues --- 0.67098 0.94415 0.95199 Eigenvectors required to have negative eigenvalues: R8 R4 R1 R13 D60 1 -0.64224 -0.62441 0.14988 0.11196 0.10606 R7 D6 D73 D34 D54 1 0.08476 0.08216 -0.08193 -0.07709 0.07277 RFO step: Lambda0=3.184865585D-02 Lambda=-1.41106121D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.03268020 RMS(Int)= 0.00088542 Iteration 2 RMS(Cart)= 0.00103438 RMS(Int)= 0.00042775 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00042775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01561 -0.07177 0.00000 -0.12551 -0.12539 2.89021 R2 2.55897 0.01139 0.00000 0.01911 0.01943 2.57840 R3 2.02201 0.01757 0.00000 0.01275 0.01275 2.03475 R4 4.37531 -0.06709 0.00000 0.19888 0.19866 4.57397 R5 2.02201 0.02221 0.00000 0.01297 0.01297 2.03497 R6 2.79904 0.00902 0.00000 0.00151 0.00230 2.80134 R7 2.78864 -0.03332 0.00000 -0.03519 -0.03494 2.75370 R8 4.39731 -0.06545 0.00000 -0.05404 -0.05421 4.34310 R9 2.02201 0.02247 0.00000 0.01452 0.01452 2.03652 R10 3.01200 -0.04348 0.00000 -0.04067 -0.04129 2.97071 R11 2.02201 0.01540 0.00000 0.01057 0.01057 2.03258 R12 2.02201 0.02198 0.00000 0.01065 0.01065 2.03266 R13 2.77109 -0.01248 0.00000 -0.03159 -0.03155 2.73953 R14 2.87387 -0.03156 0.00000 -0.02705 -0.02680 2.84707 R15 2.02201 0.02076 0.00000 0.01143 0.01143 2.03344 R16 2.91222 -0.02701 0.00000 -0.01166 -0.01180 2.90042 R17 2.02201 0.03506 0.00000 0.02010 0.02010 2.04211 R18 2.02201 0.03218 0.00000 0.01881 0.01881 2.04082 R19 2.94022 -0.00823 0.00000 -0.00675 -0.00671 2.93352 R20 2.02201 0.03399 0.00000 0.01785 0.01785 2.03986 R21 2.02201 0.03920 0.00000 0.02181 0.02181 2.04381 R22 2.37803 -0.08109 0.00000 -0.02221 -0.02221 2.35582 R23 2.73796 -0.04602 0.00000 -0.01572 -0.01576 2.72220 R24 2.37803 -0.08020 0.00000 -0.02212 -0.02212 2.35591 R25 2.75439 -0.05130 0.00000 -0.03401 -0.03433 2.72006 A1 2.07334 -0.00629 0.00000 0.00021 0.00010 2.07344 A2 2.10473 -0.00753 0.00000 0.00284 0.00288 2.10761 A3 2.10498 0.01382 0.00000 -0.00293 -0.00288 2.10209 A4 1.96552 -0.00190 0.00000 -0.02746 -0.02716 1.93836 A5 1.88628 -0.00128 0.00000 0.02557 0.02441 1.91069 A6 1.78966 0.01401 0.00000 0.04709 0.04560 1.83527 A7 1.90494 -0.00201 0.00000 -0.00431 -0.00382 1.90113 A8 1.92513 -0.02264 0.00000 -0.06618 -0.06543 1.85970 A9 1.99114 0.01515 0.00000 0.02886 0.02674 2.01787 A10 1.84704 -0.01741 0.00000 -0.01302 -0.01226 1.83478 A11 1.99031 0.01210 0.00000 0.01140 0.01097 2.00128 A12 1.93596 0.01008 0.00000 0.01925 0.01836 1.95432 A13 1.92082 -0.00467 0.00000 -0.02229 -0.02249 1.89833 A14 1.88379 -0.00263 0.00000 -0.00513 -0.00525 1.87854 A15 1.88348 0.00150 0.00000 0.00806 0.00822 1.89170 A16 1.89599 0.01296 0.00000 0.02114 0.02131 1.91730 A17 2.19371 -0.00219 0.00000 -0.01226 -0.01235 2.18136 A18 2.19343 -0.01079 0.00000 -0.00896 -0.00906 2.18437 A19 2.08624 -0.00460 0.00000 0.00051 0.00088 2.08712 A20 1.72683 0.00383 0.00000 -0.03046 -0.03092 1.69591 A21 1.84717 -0.01312 0.00000 -0.03507 -0.03480 1.81237 A22 1.94184 0.00624 0.00000 0.02430 0.02403 1.96588 A23 1.96966 0.01068 0.00000 0.02673 0.02612 1.99578 A24 1.86731 -0.00460 0.00000 0.00741 0.00654 1.87385 A25 1.76453 -0.00236 0.00000 0.01979 0.01970 1.78423 A26 1.84957 -0.01112 0.00000 -0.03370 -0.03350 1.81607 A27 2.13072 0.00021 0.00000 -0.02210 -0.02247 2.10825 A28 2.05067 0.00774 0.00000 0.01263 0.01254 2.06321 A29 1.78369 0.00018 0.00000 0.00736 0.00785 1.79154 A30 1.89502 0.00642 0.00000 0.01868 0.01779 1.91281 A31 1.82214 -0.00079 0.00000 0.00123 0.00167 1.82381 A32 1.97360 -0.00397 0.00000 -0.00494 -0.00483 1.96877 A33 1.95305 0.00067 0.00000 0.00351 0.00252 1.95557 A34 1.91979 0.00070 0.00000 0.00003 -0.00013 1.91966 A35 1.93288 0.00185 0.00000 0.00380 0.00396 1.93684 A36 1.86353 0.00159 0.00000 -0.00332 -0.00292 1.86061 A37 1.82567 0.00313 0.00000 0.01190 0.01262 1.83829 A38 2.01986 0.00136 0.00000 0.00092 0.00048 2.02034 A39 1.84833 -0.00109 0.00000 -0.00603 -0.00602 1.84232 A40 1.92051 -0.00098 0.00000 -0.00148 -0.00159 1.91892 A41 1.94792 -0.00291 0.00000 -0.00570 -0.00603 1.94190 A42 1.90057 0.00036 0.00000 0.00017 0.00027 1.90083 A43 2.18002 0.02893 0.00000 0.03613 0.03596 2.21599 A44 1.92352 -0.00516 0.00000 -0.00724 -0.00692 1.91659 A45 2.17960 -0.02375 0.00000 -0.02883 -0.02900 2.15060 A46 2.15107 0.03362 0.00000 0.03281 0.03290 2.18396 A47 1.98046 -0.00938 0.00000 -0.01324 -0.01343 1.96704 A48 2.15152 -0.02425 0.00000 -0.01953 -0.01943 2.13208 A49 1.79430 0.02082 0.00000 0.01697 0.01685 1.81114 D1 -1.06741 0.00226 0.00000 0.01556 0.01555 -1.05186 D2 3.11015 0.00683 0.00000 0.02082 0.02120 3.13135 D3 1.00144 -0.01713 0.00000 -0.04800 -0.04843 0.95302 D4 2.09200 0.00231 0.00000 0.00737 0.00740 2.09940 D5 -0.01362 0.00688 0.00000 0.01263 0.01305 -0.00058 D6 -2.12233 -0.01708 0.00000 -0.05618 -0.05658 -2.17891 D7 0.16269 -0.00168 0.00000 0.00697 0.00690 0.16959 D8 -2.98964 -0.00336 0.00000 -0.00073 -0.00048 -2.99013 D9 -2.99672 -0.00195 0.00000 0.01522 0.01508 -2.98164 D10 0.13413 -0.00364 0.00000 0.00752 0.00770 0.14183 D11 2.44436 0.00986 0.00000 0.00229 0.00271 2.44706 D12 0.33723 0.00150 0.00000 -0.00571 -0.00485 0.33239 D13 -1.59334 0.00866 0.00000 0.00699 0.00720 -1.58614 D14 -1.74394 0.00567 0.00000 0.01392 0.01346 -1.73048 D15 2.43212 -0.00270 0.00000 0.00593 0.00590 2.43802 D16 0.50154 0.00447 0.00000 0.01863 0.01795 0.51950 D17 0.45669 0.00773 0.00000 0.00139 0.00078 0.45746 D18 -1.65044 -0.00064 0.00000 -0.00661 -0.00677 -1.65721 D19 2.70217 0.00652 0.00000 0.00610 0.00527 2.70744 D20 -1.20394 0.00755 0.00000 0.03183 0.03298 -1.17096 D21 2.96325 0.00571 0.00000 0.02455 0.02550 2.98875 D22 0.85604 0.00521 0.00000 0.02817 0.02924 0.88528 D23 0.89315 0.00246 0.00000 -0.00521 -0.00530 0.88785 D24 -1.22285 0.00061 0.00000 -0.01248 -0.01277 -1.23562 D25 2.95313 0.00012 0.00000 -0.00886 -0.00904 2.94409 D26 3.04438 -0.00665 0.00000 -0.04110 -0.04150 3.00288 D27 0.92839 -0.00849 0.00000 -0.04837 -0.04897 0.87941 D28 -1.17882 -0.00898 0.00000 -0.04475 -0.04524 -1.22406 D29 1.03795 0.00019 0.00000 0.02495 0.02528 1.06323 D30 -2.09290 0.00181 0.00000 0.03267 0.03270 -2.06020 D31 -3.13143 -0.01043 0.00000 -0.00504 -0.00469 -3.13612 D32 0.02090 -0.00881 0.00000 0.00268 0.00273 0.02363 D33 -1.00074 0.00811 0.00000 0.02865 0.02929 -0.97145 D34 2.15159 0.00973 0.00000 0.03637 0.03671 2.18830 D35 -1.62508 0.00502 0.00000 -0.02006 -0.01985 -1.64493 D36 2.51030 0.00212 0.00000 -0.02935 -0.02870 2.48161 D37 0.33239 0.00356 0.00000 -0.00607 -0.00592 0.32647 D38 2.49993 0.00398 0.00000 -0.01273 -0.01291 2.48702 D39 0.35213 0.00108 0.00000 -0.02202 -0.02176 0.33037 D40 -1.82579 0.00251 0.00000 0.00126 0.00102 -1.82477 D41 0.44852 0.00629 0.00000 -0.00706 -0.00753 0.44099 D42 -1.69929 0.00340 0.00000 -0.01635 -0.01637 -1.71566 D43 2.40598 0.00483 0.00000 0.00693 0.00641 2.41239 D44 2.79725 -0.01662 0.00000 -0.03569 -0.03558 2.76167 D45 -1.39940 -0.01840 0.00000 -0.03753 -0.03727 -1.43667 D46 0.70586 -0.01870 0.00000 -0.04284 -0.04270 0.66316 D47 0.78126 0.00034 0.00000 -0.02752 -0.02768 0.75358 D48 2.86779 -0.00145 0.00000 -0.02936 -0.02936 2.83843 D49 -1.31013 -0.00175 0.00000 -0.03467 -0.03480 -1.34493 D50 -1.29409 0.00649 0.00000 -0.00271 -0.00266 -1.29675 D51 0.79244 0.00471 0.00000 -0.00455 -0.00435 0.78809 D52 2.89770 0.00441 0.00000 -0.00986 -0.00978 2.88792 D53 0.56258 0.01284 0.00000 0.01684 0.01639 0.57897 D54 2.56488 0.00128 0.00000 -0.00526 -0.00552 2.55936 D55 -1.64692 0.01351 0.00000 0.02997 0.02961 -1.61731 D56 -1.64750 0.01293 0.00000 0.02278 0.02270 -1.62480 D57 0.35480 0.00137 0.00000 0.00068 0.00079 0.35559 D58 2.42618 0.01360 0.00000 0.03590 0.03592 2.46210 D59 2.47699 -0.00116 0.00000 -0.03063 -0.03095 2.44604 D60 -1.80390 -0.01272 0.00000 -0.05273 -0.05286 -1.85676 D61 0.26748 -0.00049 0.00000 -0.01751 -0.01773 0.24975 D62 -1.69198 0.00173 0.00000 -0.02083 -0.02104 -1.71302 D63 1.43975 0.00396 0.00000 -0.01452 -0.01481 1.42494 D64 0.62052 -0.00708 0.00000 -0.02870 -0.02908 0.59145 D65 -2.53093 -0.00485 0.00000 -0.02239 -0.02285 -2.55378 D66 2.76199 0.00433 0.00000 0.02393 0.02408 2.78607 D67 -0.38947 0.00656 0.00000 0.03024 0.03031 -0.35916 D68 1.12887 -0.00027 0.00000 -0.01711 -0.01704 1.11183 D69 -2.03012 -0.00156 0.00000 -0.01491 -0.01479 -2.04491 D70 3.07649 -0.00305 0.00000 0.00308 0.00291 3.07940 D71 -0.08250 -0.00433 0.00000 0.00527 0.00515 -0.07734 D72 -1.02824 0.00926 0.00000 0.03121 0.03151 -0.99673 D73 2.09596 0.00798 0.00000 0.03340 0.03375 2.12971 D74 0.44327 -0.00470 0.00000 -0.01876 -0.01844 0.42483 D75 2.62366 -0.00164 0.00000 -0.01104 -0.01079 2.61287 D76 -1.54749 -0.00379 0.00000 -0.01562 -0.01549 -1.56299 D77 -1.58192 -0.00529 0.00000 -0.02486 -0.02461 -1.60653 D78 0.59847 -0.00224 0.00000 -0.01713 -0.01696 0.58151 D79 2.71050 -0.00439 0.00000 -0.02172 -0.02166 2.68884 D80 2.61140 -0.00815 0.00000 -0.02501 -0.02490 2.58650 D81 -1.49140 -0.00510 0.00000 -0.01729 -0.01725 -1.50865 D82 0.62063 -0.00725 0.00000 -0.02187 -0.02196 0.59868 D83 0.31740 -0.00437 0.00000 -0.02356 -0.02367 0.29373 D84 -2.83405 -0.00178 0.00000 -0.01682 -0.01728 -2.85133 D85 -0.14546 0.00554 0.00000 0.01077 0.01098 -0.13448 D86 2.97873 0.00491 0.00000 0.01356 0.01375 2.99248 Item Value Threshold Converged? Maximum Force 0.081095 0.000450 NO RMS Force 0.018564 0.000300 NO Maximum Displacement 0.131630 0.001800 NO RMS Displacement 0.032760 0.001200 NO Predicted change in Energy=-3.182179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347741 1.062825 0.011619 2 6 0 -0.873495 0.657018 0.044639 3 6 0 -1.471168 3.183147 0.278877 4 6 0 -2.676645 2.364876 0.252787 5 1 0 -3.114983 0.334528 -0.189140 6 1 0 -3.678354 2.733467 0.385546 7 6 0 0.401432 1.875758 -1.613002 8 1 0 1.387350 2.230238 -1.369478 9 6 0 -0.545976 2.954759 -1.812509 10 1 0 -0.161432 3.934469 -2.036519 11 1 0 -1.642183 4.229884 0.469908 12 1 0 -0.786930 -0.397768 -0.154269 13 6 0 -0.422975 2.653197 1.323737 14 1 0 0.521413 3.057476 0.988373 15 1 0 -0.630349 2.985657 2.330101 16 6 0 -0.378629 1.102148 1.369214 17 1 0 0.613302 0.769763 1.635297 18 1 0 -1.084394 0.710538 2.089121 19 6 0 0.342142 0.993996 -2.833182 20 6 0 -1.386974 2.449597 -2.992870 21 8 0 -2.376642 3.037123 -3.472058 22 8 0 1.211728 0.188245 -3.218810 23 8 0 -0.902500 1.204016 -3.527350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529435 0.000000 3 C 2.309886 2.606417 0.000000 4 C 1.364433 2.492280 1.457197 0.000000 5 H 1.076746 2.276603 3.322018 2.123618 0.000000 6 H 2.168270 3.506436 2.255052 1.075594 2.530328 7 C 3.295179 2.420442 2.965654 3.632488 4.094868 8 H 4.149842 3.096154 3.434565 4.377891 5.025725 9 C 3.186411 2.972522 2.298269 3.025420 4.012572 10 H 4.149837 3.947142 2.764227 3.745776 5.009575 11 H 3.276905 3.679281 1.077681 2.143714 4.216312 12 H 2.144056 1.076861 3.671341 3.371783 2.440758 13 C 2.820578 2.413253 1.572033 2.511790 3.861597 14 H 3.628322 2.932337 2.118857 3.353857 4.693011 15 H 3.467286 3.271852 2.225646 2.981263 4.421365 16 C 2.392072 1.482407 2.590953 2.849872 3.241194 17 H 3.389688 2.180245 3.465445 3.908896 4.173501 18 H 2.456860 2.056028 3.088750 2.940105 3.074922 19 C 3.915751 3.142162 4.214901 4.529415 4.401996 20 C 3.445746 3.564192 3.354030 3.493526 3.914133 21 O 4.004335 4.504611 3.861441 3.796893 4.315868 22 O 4.885733 3.901026 5.329276 5.648819 5.284006 23 O 3.825306 3.613746 4.327553 4.334124 4.098138 6 7 8 9 10 6 H 0.000000 7 C 4.623257 0.000000 8 H 5.384673 1.075637 0.000000 9 C 3.833041 1.449699 2.111624 0.000000 10 H 4.435937 2.175884 2.397514 1.076050 0.000000 11 H 2.528314 3.749238 4.069397 2.834968 2.926101 12 H 4.296086 2.951106 3.620862 3.747967 4.764702 13 C 3.388825 3.147776 3.272549 3.153111 3.605743 14 H 4.255164 2.859721 2.644547 2.999135 3.222633 15 H 3.624256 4.224276 4.281197 4.143585 4.493049 16 C 3.810116 3.178142 3.448435 3.685585 4.434888 17 H 4.882245 3.437959 3.429403 4.243289 4.908951 18 H 3.704461 4.155855 4.514523 4.533116 5.316624 19 C 5.436024 1.506605 2.182472 2.382251 3.087821 20 C 4.092028 2.330606 3.221862 1.534835 2.149745 21 O 4.082618 3.538722 4.386291 2.472292 2.788038 22 O 6.586534 2.466354 2.760545 3.566624 4.161439 23 O 5.035409 2.411681 3.309526 2.476468 3.197989 11 12 13 14 15 11 H 0.000000 12 H 4.747232 0.000000 13 C 2.168279 3.409597 0.000000 14 H 2.514854 3.867312 1.080638 0.000000 15 H 2.456059 4.200497 1.079955 1.769730 0.000000 16 C 3.491139 2.176570 1.552349 2.185961 2.129383 17 H 4.291594 2.554667 2.172156 2.379198 2.634313 18 H 3.913921 2.519846 2.190254 3.049325 2.332466 19 C 5.031791 3.223102 4.540741 4.346765 5.618891 20 C 3.901972 4.065119 4.427623 4.456653 5.403135 21 O 4.183444 5.033228 5.192675 5.319265 6.059476 22 O 6.171409 3.705328 5.420606 5.139008 6.481448 23 O 5.067651 3.735873 5.085580 5.084742 6.128462 16 17 18 19 20 16 C 0.000000 17 H 1.079447 0.000000 18 H 1.081540 1.758305 0.000000 19 C 4.265131 4.482311 5.132682 0.000000 20 C 4.675485 5.314403 5.379825 2.265859 0.000000 21 O 5.583378 6.337647 6.165194 3.460393 1.246696 22 O 4.941095 4.925305 5.806815 1.246645 3.452248 23 O 4.925562 5.398070 5.641042 1.440525 1.439395 21 22 23 21 O 0.000000 22 O 4.588752 0.000000 23 O 2.352963 2.365787 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396390 0.394970 1.470662 2 6 0 1.080486 -0.985522 0.893068 3 6 0 1.726562 0.930153 -0.751980 4 6 0 1.850702 1.370291 0.631599 5 1 0 1.272044 0.593792 2.521561 6 1 0 2.227097 2.327727 0.945521 7 6 0 -0.647295 -0.846907 -0.796340 8 1 0 -0.569830 -1.447061 -1.685615 9 6 0 -0.521488 0.571583 -1.067796 10 1 0 -0.702511 0.915521 -2.071201 11 1 0 2.069994 1.643311 -1.483320 12 1 0 0.745657 -1.636939 1.682482 13 6 0 2.466346 -0.433847 -1.003993 14 1 0 1.995462 -0.837499 -1.888929 15 1 0 3.525779 -0.310347 -1.173257 16 6 0 2.319374 -1.406912 0.196562 17 1 0 2.336880 -2.428098 -0.152838 18 1 0 3.116891 -1.268145 0.913806 19 6 0 -1.924726 -1.045043 -0.022539 20 6 0 -1.556738 1.188719 -0.117470 21 8 0 -1.751874 2.410549 0.035191 22 8 0 -2.571319 -2.104000 0.098505 23 8 0 -2.321200 0.196303 0.591449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202759 0.6925192 0.5497002 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.9919701648 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.981585524585E-01 A.U. after 16 cycles Convg = 0.8014D-08 -V/T = 1.0021 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 0.053003810 -0.010227637 -0.012426003 2 6 -0.069848972 0.015533535 -0.006082449 3 6 -0.001900401 -0.020782004 0.028867415 4 6 0.057498128 -0.003001503 -0.014156878 5 1 -0.004322378 -0.014343298 -0.006490360 6 1 -0.010693585 0.008273409 -0.005188213 7 6 -0.042359143 0.000660724 -0.005231169 8 1 0.016964706 -0.011994045 0.023559033 9 6 -0.010275188 -0.046774778 0.005725947 10 1 -0.003105237 0.022416179 0.015475695 11 1 0.003770862 0.021503200 -0.015221856 12 1 0.016255254 -0.013179625 -0.018296765 13 6 -0.024844478 -0.020860021 -0.050317904 14 1 0.026568636 0.006908665 -0.005069681 15 1 -0.011222414 0.015270650 0.019605691 16 6 0.009888671 0.050642249 -0.036851552 17 1 0.024813341 -0.008908486 0.002851449 18 1 -0.015719123 -0.008380529 0.025594283 19 6 0.011324606 -0.030881684 0.013133137 20 6 -0.041226815 0.021783396 0.004263300 21 8 0.044096467 -0.041860263 0.008027668 22 8 -0.051926787 0.032983908 0.003535262 23 8 0.023260040 0.035217958 0.024693949 ------------------------------------------------------------------- Cartesian Forces: Max 0.069848972 RMS 0.025552700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058633315 RMS 0.014850141 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 --- -0.06505 -0.00972 0.00186 0.00318 0.00671 Eigenvalues --- 0.00805 0.01014 0.01400 0.01450 0.01749 Eigenvalues --- 0.01876 0.02143 0.02314 0.02647 0.02743 Eigenvalues --- 0.02872 0.03200 0.03281 0.03501 0.03732 Eigenvalues --- 0.03805 0.03950 0.03983 0.04262 0.04600 Eigenvalues --- 0.04660 0.06216 0.06382 0.06638 0.07024 Eigenvalues --- 0.07886 0.08986 0.09699 0.09939 0.10296 Eigenvalues --- 0.11542 0.13492 0.14898 0.15661 0.18625 Eigenvalues --- 0.20198 0.20807 0.23989 0.27655 0.29954 Eigenvalues --- 0.31214 0.34141 0.35577 0.39039 0.39827 Eigenvalues --- 0.39888 0.40117 0.40277 0.40567 0.40665 Eigenvalues --- 0.41686 0.42573 0.44254 0.48130 0.49782 Eigenvalues --- 0.67073 0.94418 0.95261 Eigenvectors required to have negative eigenvalues: R4 R8 R1 R13 D60 1 -0.67039 -0.57939 0.14079 0.11562 0.11314 D6 R7 D73 D34 D3 1 0.09380 0.08684 -0.08447 -0.08192 0.07537 RFO step: Lambda0=1.607902263D-02 Lambda=-1.12729799D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.03967704 RMS(Int)= 0.00097122 Iteration 2 RMS(Cart)= 0.00114180 RMS(Int)= 0.00047996 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00047996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89021 -0.05760 0.00000 -0.10065 -0.10043 2.78978 R2 2.57840 0.01180 0.00000 0.01963 0.01996 2.59836 R3 2.03475 0.01399 0.00000 0.01129 0.01129 2.04604 R4 4.57397 -0.05337 0.00000 0.17816 0.17801 4.75198 R5 2.03497 0.01760 0.00000 0.01148 0.01148 2.04646 R6 2.80134 0.00767 0.00000 0.00054 0.00138 2.80272 R7 2.75370 -0.02706 0.00000 -0.03073 -0.03058 2.72313 R8 4.34310 -0.05474 0.00000 -0.12748 -0.12774 4.21536 R9 2.03652 0.01759 0.00000 0.01349 0.01349 2.05002 R10 2.97071 -0.03488 0.00000 -0.03501 -0.03565 2.93506 R11 2.03258 0.01215 0.00000 0.00992 0.00992 2.04250 R12 2.03266 0.01693 0.00000 0.00917 0.00917 2.04183 R13 2.73953 -0.01044 0.00000 -0.02714 -0.02717 2.71236 R14 2.84707 -0.02372 0.00000 -0.02486 -0.02457 2.82250 R15 2.03344 0.01608 0.00000 0.01093 0.01093 2.04437 R16 2.90042 -0.02056 0.00000 -0.00883 -0.00901 2.89141 R17 2.04211 0.02738 0.00000 0.01861 0.01861 2.06072 R18 2.04082 0.02513 0.00000 0.01736 0.01736 2.05818 R19 2.93352 -0.00668 0.00000 -0.00730 -0.00722 2.92630 R20 2.03986 0.02625 0.00000 0.01644 0.01644 2.05630 R21 2.04381 0.03033 0.00000 0.02016 0.02016 2.06398 R22 2.35582 -0.05863 0.00000 -0.01741 -0.01741 2.33840 R23 2.72220 -0.03449 0.00000 -0.01123 -0.01126 2.71094 R24 2.35591 -0.05782 0.00000 -0.01740 -0.01740 2.33852 R25 2.72006 -0.03883 0.00000 -0.02932 -0.02965 2.69041 A1 2.07344 -0.00565 0.00000 -0.00335 -0.00331 2.07013 A2 2.10761 -0.00503 0.00000 0.00373 0.00369 2.11130 A3 2.10209 0.01068 0.00000 -0.00029 -0.00034 2.10176 A4 1.93836 -0.00288 0.00000 -0.03223 -0.03177 1.90659 A5 1.91069 -0.00040 0.00000 0.02519 0.02386 1.93456 A6 1.83527 0.01327 0.00000 0.04600 0.04398 1.87924 A7 1.90113 -0.00156 0.00000 0.00129 0.00182 1.90294 A8 1.85970 -0.02081 0.00000 -0.07274 -0.07186 1.78784 A9 2.01787 0.01203 0.00000 0.02885 0.02665 2.04452 A10 1.83478 -0.01510 0.00000 -0.00587 -0.00505 1.82973 A11 2.00128 0.00988 0.00000 0.00893 0.00862 2.00991 A12 1.95432 0.00958 0.00000 0.01848 0.01748 1.97180 A13 1.89833 -0.00456 0.00000 -0.02580 -0.02604 1.87229 A14 1.87854 -0.00383 0.00000 -0.00679 -0.00690 1.87164 A15 1.89170 0.00227 0.00000 0.00785 0.00801 1.89971 A16 1.91730 0.01134 0.00000 0.02278 0.02291 1.94021 A17 2.18136 -0.00240 0.00000 -0.01263 -0.01270 2.16866 A18 2.18437 -0.00898 0.00000 -0.01028 -0.01035 2.17401 A19 2.08712 -0.00471 0.00000 0.00079 0.00119 2.08830 A20 1.69591 0.00321 0.00000 -0.03220 -0.03264 1.66327 A21 1.81237 -0.01272 0.00000 -0.03774 -0.03743 1.77494 A22 1.96588 0.00578 0.00000 0.02370 0.02335 1.98923 A23 1.99578 0.00983 0.00000 0.02827 0.02759 2.02337 A24 1.87385 -0.00343 0.00000 0.00697 0.00595 1.87980 A25 1.78423 -0.00185 0.00000 0.02883 0.02877 1.81300 A26 1.81607 -0.01073 0.00000 -0.03534 -0.03527 1.78080 A27 2.10825 -0.00078 0.00000 -0.02859 -0.02903 2.07922 A28 2.06321 0.00694 0.00000 0.01102 0.01102 2.07423 A29 1.79154 0.00099 0.00000 0.00758 0.00822 1.79976 A30 1.91281 0.00601 0.00000 0.01770 0.01662 1.92943 A31 1.82381 0.00013 0.00000 0.00256 0.00307 1.82687 A32 1.96877 -0.00367 0.00000 -0.00609 -0.00603 1.96274 A33 1.95557 0.00048 0.00000 0.00353 0.00253 1.95810 A34 1.91966 0.00025 0.00000 -0.00074 -0.00090 1.91876 A35 1.93684 0.00115 0.00000 0.00208 0.00224 1.93908 A36 1.86061 0.00165 0.00000 -0.00127 -0.00086 1.85975 A37 1.83829 0.00357 0.00000 0.01439 0.01521 1.85350 A38 2.02034 0.00049 0.00000 -0.00071 -0.00125 2.01909 A39 1.84232 -0.00087 0.00000 -0.00634 -0.00630 1.83602 A40 1.91892 -0.00063 0.00000 -0.00134 -0.00144 1.91748 A41 1.94190 -0.00294 0.00000 -0.00627 -0.00666 1.93523 A42 1.90083 0.00022 0.00000 -0.00002 0.00009 1.90092 A43 2.21599 0.02453 0.00000 0.03649 0.03631 2.25230 A44 1.91659 -0.00441 0.00000 -0.00642 -0.00607 1.91052 A45 2.15060 -0.02011 0.00000 -0.03005 -0.03024 2.12036 A46 2.18396 0.02809 0.00000 0.03156 0.03169 2.21565 A47 1.96704 -0.00814 0.00000 -0.01312 -0.01338 1.95365 A48 2.13208 -0.01996 0.00000 -0.01843 -0.01830 2.11379 A49 1.81114 0.01684 0.00000 0.01614 0.01599 1.82713 D1 -1.05186 0.00195 0.00000 0.02515 0.02516 -1.02669 D2 3.13135 0.00597 0.00000 0.02755 0.02796 -3.12387 D3 0.95302 -0.01653 0.00000 -0.05025 -0.05072 0.90230 D4 2.09940 0.00168 0.00000 0.01440 0.01440 2.11380 D5 -0.00058 0.00570 0.00000 0.01680 0.01720 0.01662 D6 -2.17891 -0.01680 0.00000 -0.06099 -0.06148 -2.24040 D7 0.16959 -0.00119 0.00000 0.00707 0.00686 0.17645 D8 -2.99013 -0.00294 0.00000 -0.00014 -0.00001 -2.99014 D9 -2.98164 -0.00101 0.00000 0.01781 0.01759 -2.96405 D10 0.14183 -0.00276 0.00000 0.01060 0.01072 0.15255 D11 2.44706 0.00907 0.00000 0.00651 0.00716 2.45422 D12 0.33239 0.00178 0.00000 0.00030 0.00143 0.33381 D13 -1.58614 0.00724 0.00000 0.01128 0.01170 -1.57444 D14 -1.73048 0.00576 0.00000 0.01843 0.01800 -1.71248 D15 2.43802 -0.00153 0.00000 0.01222 0.01227 2.45030 D16 0.51950 0.00393 0.00000 0.02320 0.02255 0.54204 D17 0.45746 0.00634 0.00000 0.00847 0.00764 0.46510 D18 -1.65721 -0.00095 0.00000 0.00227 0.00191 -1.65530 D19 2.70744 0.00452 0.00000 0.01325 0.01218 2.71963 D20 -1.17096 0.00887 0.00000 0.03800 0.03919 -1.13178 D21 2.98875 0.00673 0.00000 0.02956 0.03052 3.01927 D22 0.88528 0.00678 0.00000 0.03460 0.03568 0.92097 D23 0.88785 0.00230 0.00000 -0.01049 -0.01052 0.87733 D24 -1.23562 0.00016 0.00000 -0.01893 -0.01919 -1.25481 D25 2.94409 0.00021 0.00000 -0.01389 -0.01402 2.93007 D26 3.00288 -0.00743 0.00000 -0.04429 -0.04464 2.95824 D27 0.87941 -0.00957 0.00000 -0.05273 -0.05331 0.82610 D28 -1.22406 -0.00951 0.00000 -0.04769 -0.04814 -1.27220 D29 1.06323 0.00094 0.00000 0.02875 0.02905 1.09228 D30 -2.06020 0.00261 0.00000 0.03600 0.03598 -2.02423 D31 -3.13612 -0.00934 0.00000 -0.00212 -0.00171 -3.13783 D32 0.02363 -0.00767 0.00000 0.00514 0.00521 0.02885 D33 -0.97145 0.00953 0.00000 0.03095 0.03147 -0.93998 D34 2.18830 0.01120 0.00000 0.03820 0.03839 2.22670 D35 -1.64493 0.00361 0.00000 -0.01885 -0.01860 -1.66353 D36 2.48161 0.00127 0.00000 -0.02888 -0.02806 2.45355 D37 0.32647 0.00311 0.00000 -0.00192 -0.00188 0.32459 D38 2.48702 0.00317 0.00000 -0.01196 -0.01209 2.47492 D39 0.33037 0.00082 0.00000 -0.02199 -0.02155 0.30882 D40 -1.82477 0.00267 0.00000 0.00497 0.00463 -1.82014 D41 0.44099 0.00501 0.00000 -0.00381 -0.00436 0.43662 D42 -1.71566 0.00266 0.00000 -0.01384 -0.01382 -1.72948 D43 2.41239 0.00451 0.00000 0.01311 0.01236 2.42475 D44 2.76167 -0.01554 0.00000 -0.03329 -0.03315 2.72853 D45 -1.43667 -0.01712 0.00000 -0.03584 -0.03554 -1.47221 D46 0.66316 -0.01726 0.00000 -0.03928 -0.03913 0.62403 D47 0.75358 -0.00023 0.00000 -0.03216 -0.03232 0.72127 D48 2.83843 -0.00181 0.00000 -0.03470 -0.03471 2.80372 D49 -1.34493 -0.00194 0.00000 -0.03814 -0.03830 -1.38322 D50 -1.29675 0.00602 0.00000 -0.00222 -0.00216 -1.29892 D51 0.78809 0.00444 0.00000 -0.00477 -0.00456 0.78353 D52 2.88792 0.00430 0.00000 -0.00821 -0.00815 2.87978 D53 0.57897 0.01108 0.00000 0.01618 0.01579 0.59477 D54 2.55936 -0.00010 0.00000 -0.00248 -0.00269 2.55668 D55 -1.61731 0.01232 0.00000 0.03220 0.03180 -1.58551 D56 -1.62480 0.01199 0.00000 0.02392 0.02390 -1.60090 D57 0.35559 0.00082 0.00000 0.00527 0.00542 0.36101 D58 2.46210 0.01324 0.00000 0.03994 0.03991 2.50201 D59 2.44604 -0.00216 0.00000 -0.03446 -0.03468 2.41136 D60 -1.85676 -0.01334 0.00000 -0.05312 -0.05316 -1.90992 D61 0.24975 -0.00091 0.00000 -0.01844 -0.01867 0.23108 D62 -1.71302 0.00175 0.00000 -0.02133 -0.02152 -1.73453 D63 1.42494 0.00407 0.00000 -0.01524 -0.01550 1.40944 D64 0.59145 -0.00778 0.00000 -0.03075 -0.03114 0.56031 D65 -2.55378 -0.00546 0.00000 -0.02466 -0.02512 -2.57890 D66 2.78607 0.00408 0.00000 0.02580 0.02595 2.81201 D67 -0.35916 0.00640 0.00000 0.03189 0.03197 -0.32719 D68 1.11183 -0.00071 0.00000 -0.02354 -0.02342 1.08840 D69 -2.04491 -0.00163 0.00000 -0.02343 -0.02325 -2.06816 D70 3.07940 -0.00270 0.00000 0.00442 0.00423 3.08363 D71 -0.07734 -0.00362 0.00000 0.00453 0.00441 -0.07293 D72 -0.99673 0.00943 0.00000 0.03176 0.03211 -0.96463 D73 2.12971 0.00850 0.00000 0.03186 0.03228 2.16200 D74 0.42483 -0.00395 0.00000 -0.02058 -0.02014 0.40469 D75 2.61287 -0.00144 0.00000 -0.01304 -0.01270 2.60017 D76 -1.56299 -0.00350 0.00000 -0.01805 -0.01787 -1.58085 D77 -1.60653 -0.00515 0.00000 -0.02733 -0.02703 -1.63356 D78 0.58151 -0.00264 0.00000 -0.01979 -0.01959 0.56192 D79 2.68884 -0.00471 0.00000 -0.02481 -0.02475 2.66408 D80 2.58650 -0.00710 0.00000 -0.02683 -0.02668 2.55982 D81 -1.50865 -0.00459 0.00000 -0.01929 -0.01924 -1.52789 D82 0.59868 -0.00666 0.00000 -0.02431 -0.02440 0.57428 D83 0.29373 -0.00498 0.00000 -0.02584 -0.02597 0.26776 D84 -2.85133 -0.00266 0.00000 -0.01986 -0.02033 -2.87166 D85 -0.13448 0.00536 0.00000 0.01290 0.01311 -0.12137 D86 2.99248 0.00493 0.00000 0.01350 0.01377 3.00625 Item Value Threshold Converged? Maximum Force 0.058633 0.000450 NO RMS Force 0.014850 0.000300 NO Maximum Displacement 0.166545 0.001800 NO RMS Displacement 0.039873 0.001200 NO Predicted change in Energy=-3.098610D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337986 1.032789 -0.008979 2 6 0 -0.925278 0.612609 0.075469 3 6 0 -1.453947 3.165515 0.251689 4 6 0 -2.645161 2.356046 0.203728 5 1 0 -3.119325 0.317966 -0.234404 6 1 0 -3.651308 2.739597 0.297414 7 6 0 0.425634 1.905337 -1.605990 8 1 0 1.413859 2.254312 -1.343141 9 6 0 -0.538759 2.955394 -1.771720 10 1 0 -0.188085 3.960189 -1.966080 11 1 0 -1.621989 4.223797 0.420919 12 1 0 -0.825210 -0.445960 -0.129888 13 6 0 -0.412837 2.651584 1.283338 14 1 0 0.541926 3.042965 0.930624 15 1 0 -0.612687 3.012686 2.291253 16 6 0 -0.385302 1.105501 1.365887 17 1 0 0.617530 0.766499 1.617808 18 1 0 -1.082439 0.743703 2.124848 19 6 0 0.343444 1.019612 -2.805817 20 6 0 -1.402076 2.454180 -2.931280 21 8 0 -2.407949 3.001435 -3.400443 22 8 0 1.172090 0.205324 -3.231859 23 8 0 -0.908148 1.233879 -3.473345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476288 0.000000 3 C 2.323358 2.613020 0.000000 4 C 1.374994 2.452350 1.441018 0.000000 5 H 1.082718 2.235325 3.334412 2.137886 0.000000 6 H 2.175290 3.464762 2.238726 1.080843 2.535770 7 C 3.308984 2.514639 2.927771 3.592770 4.119190 8 H 4.165147 3.190486 3.405596 4.344974 5.052573 9 C 3.168735 3.008346 2.230673 2.949329 3.997335 10 H 4.125771 3.989695 2.674399 3.649461 4.985645 11 H 3.298484 3.693971 1.084822 2.140689 4.234026 12 H 2.118916 1.082937 3.685602 3.357790 2.420221 13 C 2.827858 2.424657 1.553169 2.497233 3.882575 14 H 3.635595 2.964895 2.111748 3.340323 4.710378 15 H 3.491091 3.281430 2.211537 2.986618 4.463596 16 C 2.389250 1.483137 2.574314 2.832214 3.264356 17 H 3.384143 2.186950 3.451460 3.895053 4.194754 18 H 2.492626 2.059573 3.084139 2.955072 3.145827 19 C 3.874602 3.174447 4.145341 4.446929 4.369810 20 C 3.381734 3.557985 3.261898 3.373895 3.845191 21 O 3.922051 4.470656 3.778241 3.669175 4.210803 22 O 4.836557 3.937417 5.271993 5.567789 5.235807 23 O 3.753226 3.602825 4.231429 4.218689 4.027274 6 7 8 9 10 6 H 0.000000 7 C 4.576067 0.000000 8 H 5.346292 1.080492 0.000000 9 C 3.743774 1.435319 2.118470 0.000000 10 H 4.313602 2.174565 2.421631 1.081832 0.000000 11 H 2.517189 3.698159 4.025811 2.754977 2.797022 12 H 4.279859 3.045010 3.711722 3.787727 4.815774 13 C 3.386368 3.099698 3.223822 3.072708 3.510224 14 H 4.251611 2.782468 2.559736 2.911737 3.124917 15 H 3.644612 4.182443 4.229756 4.064049 4.382114 16 C 3.805088 3.182672 3.448997 3.645576 4.392054 17 H 4.884623 3.424419 3.408070 4.197280 4.867538 18 H 3.731246 4.188416 4.532151 4.513359 5.280279 19 C 5.342886 1.493602 2.193101 2.365352 3.103977 20 C 3.945247 2.323391 3.239078 1.530069 2.161816 21 O 3.910070 3.528553 4.404191 2.479663 2.811477 22 O 6.491801 2.467933 2.797152 3.552731 4.189426 23 O 4.900075 2.390992 3.312215 2.448589 3.197359 11 12 13 14 15 11 H 0.000000 12 H 4.769159 0.000000 13 C 2.162792 3.429583 0.000000 14 H 2.517279 3.894399 1.090485 0.000000 15 H 2.446146 4.227212 1.089141 1.784757 0.000000 16 C 3.485130 2.199521 1.548530 2.191568 2.131985 17 H 4.289628 2.570213 2.174183 2.379125 2.648078 18 H 3.912230 2.562284 2.190095 3.057995 2.323067 19 C 4.953943 3.267147 4.467267 4.253744 5.555776 20 C 3.796992 4.073252 4.333655 4.363498 5.311300 21 O 4.088363 5.008605 5.103006 5.240384 5.968123 22 O 6.107192 3.746412 5.374308 5.076965 6.447594 23 O 4.961297 3.742652 4.988111 4.976992 6.040036 16 17 18 19 20 16 C 0.000000 17 H 1.088146 0.000000 18 H 1.092209 1.774121 0.000000 19 C 4.235747 4.439329 5.140109 0.000000 20 C 4.617185 5.255595 5.347179 2.262867 0.000000 21 O 5.513942 6.271467 6.114178 3.442581 1.237491 22 O 4.937110 4.913422 5.836700 1.237430 3.431331 23 O 4.869087 5.335351 5.622314 1.434569 1.423704 21 22 23 21 O 0.000000 22 O 4.545694 0.000000 23 O 2.319261 2.333159 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361498 0.387348 1.481716 2 6 0 1.109325 -0.970661 0.960518 3 6 0 1.680921 0.912026 -0.758970 4 6 0 1.782520 1.360773 0.606619 5 1 0 1.218385 0.617244 2.530021 6 1 0 2.121406 2.342537 0.905814 7 6 0 -0.651025 -0.856759 -0.831578 8 1 0 -0.555419 -1.471994 -1.714645 9 6 0 -0.496342 0.548376 -1.080194 10 1 0 -0.640980 0.919457 -2.086047 11 1 0 2.001059 1.630893 -1.505684 12 1 0 0.767783 -1.628965 1.749655 13 6 0 2.414404 -0.433620 -1.011111 14 1 0 1.923002 -0.855924 -1.888231 15 1 0 3.476565 -0.297592 -1.209951 16 6 0 2.311561 -1.391862 0.200970 17 1 0 2.314574 -2.424322 -0.142656 18 1 0 3.149283 -1.244283 0.886070 19 6 0 -1.902964 -1.042597 -0.038509 20 6 0 -1.506800 1.183722 -0.122894 21 8 0 -1.696557 2.392273 0.063598 22 8 0 -2.578601 -2.066628 0.123073 23 8 0 -2.274123 0.203414 0.567861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2283581 0.7081503 0.5649995 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.2879632975 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.674303636533E-01 A.U. after 16 cycles Convg = 0.6696D-08 -V/T = 1.0014 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 0.038690861 -0.009537341 -0.010021181 2 6 -0.059912558 0.003749564 0.004268895 3 6 -0.006900433 -0.011346127 0.029634669 4 6 0.045555660 -0.001002451 -0.010486065 5 1 -0.003684718 -0.009952803 -0.007286715 6 1 -0.008111304 0.006492013 -0.006916545 7 6 -0.029258212 0.009873641 -0.009622383 8 1 0.012658100 -0.013343064 0.021449523 9 6 -0.004623312 -0.036903919 -0.000722674 10 1 -0.005249139 0.018175363 0.017010057 11 1 0.003601421 0.016499973 -0.014309643 12 1 0.017352804 -0.009240608 -0.015304366 13 6 -0.016379218 -0.018644455 -0.041514658 14 1 0.020933787 0.003955030 -0.002594799 15 1 -0.008604262 0.013337476 0.013967843 16 6 0.010977838 0.042113365 -0.032514010 17 1 0.018380485 -0.007460837 0.001035241 18 1 -0.010142188 -0.005389524 0.020610790 19 6 0.004617592 -0.025901011 0.014144985 20 6 -0.031926027 0.015529840 0.008196449 21 8 0.030616592 -0.028843434 0.003442442 22 8 -0.036219544 0.022479049 0.002214635 23 8 0.017625775 0.025360260 0.015317510 ------------------------------------------------------------------- Cartesian Forces: Max 0.059912558 RMS 0.020151526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043152537 RMS 0.011393320 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 --- -0.07190 -0.00813 0.00189 0.00317 0.00671 Eigenvalues --- 0.00804 0.01014 0.01396 0.01453 0.01755 Eigenvalues --- 0.01878 0.02153 0.02298 0.02662 0.02751 Eigenvalues --- 0.02866 0.03194 0.03325 0.03514 0.03729 Eigenvalues --- 0.03797 0.03945 0.03980 0.04258 0.04587 Eigenvalues --- 0.04664 0.06221 0.06398 0.06649 0.07035 Eigenvalues --- 0.07918 0.09067 0.09665 0.09918 0.10291 Eigenvalues --- 0.11532 0.13539 0.14888 0.15656 0.18709 Eigenvalues --- 0.20197 0.20965 0.24478 0.27687 0.29942 Eigenvalues --- 0.31207 0.34130 0.35577 0.39034 0.39836 Eigenvalues --- 0.39888 0.40117 0.40272 0.40567 0.40665 Eigenvalues --- 0.41692 0.42590 0.44250 0.48114 0.49786 Eigenvalues --- 0.67134 0.94420 0.95363 Eigenvectors required to have negative eigenvalues: R4 R8 R1 D60 R13 1 0.70309 0.51870 -0.12501 -0.11945 -0.11470 D6 D34 D73 R7 D3 1 -0.10565 0.08689 0.08686 -0.08621 -0.08442 RFO step: Lambda0=5.320531493D-03 Lambda=-8.56377916D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.04559239 RMS(Int)= 0.00124934 Iteration 2 RMS(Cart)= 0.00137553 RMS(Int)= 0.00064837 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00064837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78978 -0.04047 0.00000 -0.09151 -0.09202 2.69776 R2 2.59836 0.01227 0.00000 0.02164 0.02221 2.62057 R3 2.04604 0.01075 0.00000 0.01087 0.01087 2.05691 R4 4.75198 -0.03971 0.00000 -0.13134 -0.13164 4.62034 R5 2.04646 0.01354 0.00000 0.01302 0.01302 2.05948 R6 2.80272 0.00653 0.00000 0.00978 0.00985 2.81257 R7 2.72313 -0.02073 0.00000 -0.04184 -0.04074 2.68239 R8 4.21536 -0.04315 0.00000 0.15296 0.15276 4.36812 R9 2.05002 0.01331 0.00000 0.01024 0.01024 2.06026 R10 2.93506 -0.02553 0.00000 -0.05229 -0.05215 2.88291 R11 2.04250 0.00926 0.00000 0.00955 0.00955 2.05205 R12 2.04183 0.01249 0.00000 0.00846 0.00846 2.05030 R13 2.71236 -0.00721 0.00000 -0.02621 -0.02640 2.68596 R14 2.82250 -0.01632 0.00000 -0.00722 -0.00730 2.81520 R15 2.04437 0.01212 0.00000 0.00587 0.00587 2.05023 R16 2.89141 -0.01472 0.00000 -0.02425 -0.02415 2.86727 R17 2.06072 0.02059 0.00000 0.01781 0.01781 2.07852 R18 2.05818 0.01893 0.00000 0.01723 0.01723 2.07540 R19 2.92630 -0.00500 0.00000 -0.01107 -0.01120 2.91510 R20 2.05630 0.01950 0.00000 0.01478 0.01478 2.07107 R21 2.06398 0.02258 0.00000 0.01706 0.01706 2.08104 R22 2.33840 -0.03981 0.00000 -0.01481 -0.01481 2.32359 R23 2.71094 -0.02411 0.00000 -0.02108 -0.02121 2.68973 R24 2.33852 -0.03895 0.00000 -0.01430 -0.01430 2.32422 R25 2.69041 -0.02673 0.00000 -0.01450 -0.01460 2.67581 A1 2.07013 -0.00520 0.00000 -0.00041 -0.00151 2.06862 A2 2.11130 -0.00268 0.00000 0.00640 0.00694 2.11824 A3 2.10176 0.00787 0.00000 -0.00600 -0.00547 2.09628 A4 1.90659 -0.00359 0.00000 -0.00510 -0.00493 1.90166 A5 1.93456 0.00045 0.00000 0.01584 0.01619 1.95075 A6 1.87924 0.01183 0.00000 0.03617 0.03490 1.91414 A7 1.90294 -0.00114 0.00000 -0.02208 -0.02259 1.88035 A8 1.78784 -0.01849 0.00000 -0.02943 -0.02858 1.75926 A9 2.04452 0.00891 0.00000 0.00060 -0.00065 2.04387 A10 1.82973 -0.01241 0.00000 -0.06527 -0.06438 1.76534 A11 2.00991 0.00745 0.00000 0.02952 0.02704 2.03694 A12 1.97180 0.00899 0.00000 0.04041 0.03763 2.00943 A13 1.87229 -0.00425 0.00000 -0.00676 -0.00610 1.86619 A14 1.87164 -0.00501 0.00000 -0.03928 -0.03874 1.83289 A15 1.89971 0.00287 0.00000 0.02899 0.02738 1.92709 A16 1.94021 0.00954 0.00000 0.02184 0.02246 1.96267 A17 2.16866 -0.00244 0.00000 -0.01452 -0.01488 2.15379 A18 2.17401 -0.00714 0.00000 -0.00777 -0.00819 2.16582 A19 2.08830 -0.00480 0.00000 -0.05157 -0.05214 2.03616 A20 1.66327 0.00277 0.00000 0.03973 0.03964 1.70291 A21 1.77494 -0.01180 0.00000 -0.03574 -0.03579 1.73915 A22 1.98923 0.00514 0.00000 0.02524 0.02598 2.01521 A23 2.02337 0.00865 0.00000 0.02372 0.02170 2.04507 A24 1.87980 -0.00239 0.00000 -0.00262 -0.00239 1.87741 A25 1.81300 -0.00123 0.00000 -0.04244 -0.04254 1.77046 A26 1.78080 -0.01001 0.00000 -0.04305 -0.04190 1.73891 A27 2.07922 -0.00158 0.00000 0.00781 0.00788 2.08710 A28 2.07423 0.00597 0.00000 0.03572 0.03387 2.10810 A29 1.79976 0.00150 0.00000 0.01400 0.01371 1.81347 A30 1.92943 0.00539 0.00000 0.02749 0.02621 1.95564 A31 1.82687 0.00099 0.00000 0.01387 0.01405 1.84093 A32 1.96274 -0.00351 0.00000 -0.01090 -0.01087 1.95187 A33 1.95810 0.00053 0.00000 -0.00199 -0.00233 1.95578 A34 1.91876 -0.00013 0.00000 -0.00661 -0.00663 1.91213 A35 1.93908 0.00032 0.00000 -0.00146 -0.00149 1.93759 A36 1.85975 0.00172 0.00000 0.00655 0.00671 1.86646 A37 1.85350 0.00388 0.00000 0.01721 0.01706 1.87056 A38 2.01909 -0.00040 0.00000 -0.01097 -0.01106 2.00803 A39 1.83602 -0.00057 0.00000 0.00305 0.00322 1.83924 A40 1.91748 -0.00019 0.00000 0.00290 0.00329 1.92076 A41 1.93523 -0.00297 0.00000 -0.01117 -0.01148 1.92375 A42 1.90092 0.00008 0.00000 -0.00146 -0.00151 1.89941 A43 2.25230 0.01984 0.00000 0.02983 0.02991 2.28221 A44 1.91052 -0.00367 0.00000 -0.00558 -0.00584 1.90469 A45 2.12036 -0.01617 0.00000 -0.02428 -0.02418 2.09618 A46 2.21565 0.02236 0.00000 0.04060 0.04054 2.25619 A47 1.95365 -0.00684 0.00000 -0.01342 -0.01332 1.94033 A48 2.11379 -0.01552 0.00000 -0.02709 -0.02715 2.08663 A49 1.82713 0.01313 0.00000 0.01442 0.01431 1.84145 D1 -1.02669 0.00168 0.00000 -0.03428 -0.03454 -1.06123 D2 -3.12387 0.00512 0.00000 -0.01353 -0.01340 -3.13727 D3 0.90230 -0.01562 0.00000 -0.05300 -0.05307 0.84923 D4 2.11380 0.00105 0.00000 -0.04376 -0.04373 2.07007 D5 0.01662 0.00449 0.00000 -0.02301 -0.02259 -0.00597 D6 -2.24040 -0.01625 0.00000 -0.06247 -0.06225 -2.30265 D7 0.17645 -0.00085 0.00000 -0.00917 -0.00853 0.16792 D8 -2.99014 -0.00260 0.00000 -0.02843 -0.02767 -3.01781 D9 -2.96405 -0.00021 0.00000 0.00025 0.00053 -2.96352 D10 0.15255 -0.00197 0.00000 -0.01902 -0.01861 0.13394 D11 2.45422 0.00825 0.00000 0.03178 0.03002 2.48423 D12 0.33381 0.00208 0.00000 -0.00467 -0.00520 0.32861 D13 -1.57444 0.00587 0.00000 -0.00586 -0.00556 -1.58001 D14 -1.71248 0.00589 0.00000 0.03440 0.03303 -1.67946 D15 2.45030 -0.00028 0.00000 -0.00205 -0.00219 2.44811 D16 0.54204 0.00352 0.00000 -0.00324 -0.00255 0.53949 D17 0.46510 0.00517 0.00000 0.00702 0.00620 0.47130 D18 -1.65530 -0.00100 0.00000 -0.02943 -0.02902 -1.68432 D19 2.71963 0.00279 0.00000 -0.03062 -0.02938 2.69024 D20 -1.13178 0.00993 0.00000 0.03392 0.03462 -1.09715 D21 3.01927 0.00752 0.00000 0.02435 0.02482 3.04409 D22 0.92097 0.00806 0.00000 0.03053 0.03097 0.95194 D23 0.87733 0.00214 0.00000 0.02901 0.02910 0.90643 D24 -1.25481 -0.00027 0.00000 0.01945 0.01930 -1.23552 D25 2.93007 0.00027 0.00000 0.02563 0.02545 2.95552 D26 2.95824 -0.00762 0.00000 -0.01911 -0.01871 2.93953 D27 0.82610 -0.01003 0.00000 -0.02868 -0.02851 0.79759 D28 -1.27220 -0.00949 0.00000 -0.02249 -0.02236 -1.29456 D29 1.09228 0.00145 0.00000 -0.01142 -0.01120 1.08108 D30 -2.02423 0.00314 0.00000 0.00803 0.00820 -2.01603 D31 -3.13783 -0.00802 0.00000 -0.04732 -0.04756 3.09780 D32 0.02885 -0.00634 0.00000 -0.02787 -0.02815 0.00070 D33 -0.93998 0.01041 0.00000 0.05470 0.05599 -0.88399 D34 2.22670 0.01209 0.00000 0.07415 0.07539 2.30209 D35 -1.66353 0.00215 0.00000 0.01650 0.01639 -1.64714 D36 2.45355 0.00045 0.00000 0.01379 0.01247 2.46602 D37 0.32459 0.00233 0.00000 0.00761 0.00708 0.33167 D38 2.47492 0.00236 0.00000 0.02088 0.02133 2.49625 D39 0.30882 0.00066 0.00000 0.01816 0.01741 0.32623 D40 -1.82014 0.00255 0.00000 0.01198 0.01202 -1.80812 D41 0.43662 0.00371 0.00000 0.01042 0.01183 0.44845 D42 -1.72948 0.00201 0.00000 0.00771 0.00791 -1.72157 D43 2.42475 0.00389 0.00000 0.00152 0.00252 2.42726 D44 2.72853 -0.01393 0.00000 -0.06220 -0.06279 2.66574 D45 -1.47221 -0.01534 0.00000 -0.06736 -0.06793 -1.54014 D46 0.62403 -0.01523 0.00000 -0.06806 -0.06859 0.55544 D47 0.72127 -0.00067 0.00000 0.01922 0.01937 0.74064 D48 2.80372 -0.00207 0.00000 0.01406 0.01423 2.81795 D49 -1.38322 -0.00196 0.00000 0.01336 0.01357 -1.36966 D50 -1.29892 0.00551 0.00000 0.03315 0.03371 -1.26520 D51 0.78353 0.00410 0.00000 0.02799 0.02857 0.81210 D52 2.87978 0.00421 0.00000 0.02729 0.02791 2.90769 D53 0.59477 0.00904 0.00000 0.01693 0.01693 0.61169 D54 2.55668 -0.00132 0.00000 -0.04858 -0.04923 2.50745 D55 -1.58551 0.01069 0.00000 0.02101 0.02116 -1.56436 D56 -1.60090 0.01076 0.00000 0.04224 0.04175 -1.55915 D57 0.36101 0.00040 0.00000 -0.02328 -0.02441 0.33661 D58 2.50201 0.01240 0.00000 0.04632 0.04598 2.54799 D59 2.41136 -0.00296 0.00000 -0.00757 -0.00770 2.40366 D60 -1.90992 -0.01332 0.00000 -0.07309 -0.07385 -1.98377 D61 0.23108 -0.00131 0.00000 -0.00349 -0.00347 0.22761 D62 -1.73453 0.00191 0.00000 0.03609 0.03610 -1.69843 D63 1.40944 0.00426 0.00000 0.05018 0.05006 1.45950 D64 0.56031 -0.00812 0.00000 -0.04484 -0.04581 0.51450 D65 -2.57890 -0.00578 0.00000 -0.03074 -0.03185 -2.61075 D66 2.81201 0.00377 0.00000 0.00658 0.00674 2.81875 D67 -0.32719 0.00612 0.00000 0.02068 0.02070 -0.30650 D68 1.08840 -0.00100 0.00000 0.01954 0.01980 1.10820 D69 -2.06816 -0.00160 0.00000 0.02652 0.02686 -2.04130 D70 3.08363 -0.00227 0.00000 -0.01961 -0.01972 3.06391 D71 -0.07293 -0.00286 0.00000 -0.01263 -0.01266 -0.08559 D72 -0.96463 0.00918 0.00000 0.04938 0.04921 -0.91542 D73 2.16200 0.00859 0.00000 0.05636 0.05627 2.21827 D74 0.40469 -0.00302 0.00000 0.00731 0.00729 0.41198 D75 2.60017 -0.00109 0.00000 0.00689 0.00701 2.60718 D76 -1.58085 -0.00302 0.00000 -0.00023 -0.00009 -1.58094 D77 -1.63356 -0.00481 0.00000 -0.00786 -0.00789 -1.64145 D78 0.56192 -0.00287 0.00000 -0.00829 -0.00818 0.55374 D79 2.66408 -0.00480 0.00000 -0.01540 -0.01527 2.64881 D80 2.55982 -0.00589 0.00000 -0.00306 -0.00314 2.55668 D81 -1.52789 -0.00396 0.00000 -0.00349 -0.00343 -1.53131 D82 0.57428 -0.00589 0.00000 -0.01060 -0.01052 0.56376 D83 0.26776 -0.00529 0.00000 -0.02504 -0.02534 0.24242 D84 -2.87166 -0.00321 0.00000 -0.01228 -0.01320 -2.88486 D85 -0.12137 0.00500 0.00000 0.02211 0.02232 -0.09905 D86 3.00625 0.00482 0.00000 0.02928 0.02925 3.03551 Item Value Threshold Converged? Maximum Force 0.043153 0.000450 NO RMS Force 0.011393 0.000300 NO Maximum Displacement 0.190507 0.001800 NO RMS Displacement 0.045778 0.001200 NO Predicted change in Energy=-2.898815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302011 1.030932 -0.055704 2 6 0 -0.935420 0.630474 0.044739 3 6 0 -1.475146 3.179409 0.320907 4 6 0 -2.624472 2.355246 0.199789 5 1 0 -3.080606 0.323523 -0.335216 6 1 0 -3.645050 2.721900 0.255963 7 6 0 0.386327 1.904475 -1.570136 8 1 0 1.376980 2.213038 -1.253029 9 6 0 -0.543165 2.958536 -1.782829 10 1 0 -0.202143 3.976711 -1.938110 11 1 0 -1.649936 4.243653 0.480473 12 1 0 -0.806602 -0.427700 -0.181974 13 6 0 -0.407715 2.665491 1.282077 14 1 0 0.542718 3.078216 0.913117 15 1 0 -0.583701 3.009901 2.309977 16 6 0 -0.361521 1.124209 1.326164 17 1 0 0.658571 0.784780 1.539093 18 1 0 -1.033433 0.745562 2.112223 19 6 0 0.301677 0.987247 -2.740966 20 6 0 -1.399484 2.462948 -2.933170 21 8 0 -2.392282 2.979350 -3.443462 22 8 0 1.086988 0.134749 -3.151367 23 8 0 -0.914576 1.232307 -3.438525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427594 0.000000 3 C 2.332701 2.620046 0.000000 4 C 1.386746 2.419044 1.419459 0.000000 5 H 1.088469 2.200093 3.341270 2.149927 0.000000 6 H 2.181802 3.429398 2.218561 1.085896 2.533831 7 C 3.206828 2.444977 2.943907 3.521469 4.005504 8 H 4.045483 3.088026 3.397907 4.259404 4.927750 9 C 3.129242 2.985588 2.311510 2.937102 3.934143 10 H 4.078052 3.958116 2.712819 3.614891 4.919411 11 H 3.321785 3.708835 1.090242 2.143498 4.252009 12 H 2.092797 1.089829 3.702848 3.345921 2.399774 13 C 2.837216 2.439420 1.525571 2.486284 3.904458 14 H 3.636271 2.988379 2.105405 3.326051 4.719655 15 H 3.530630 3.304040 2.186276 3.007692 4.521969 16 C 2.384064 1.488350 2.544514 2.811605 3.285530 17 H 3.371796 2.190368 3.430885 3.877947 4.207996 18 H 2.527970 2.073003 3.054101 2.963089 3.218539 19 C 3.740553 3.068851 4.163862 4.368273 4.203332 20 C 3.338418 3.527217 3.332876 3.365654 3.762005 21 O 3.909142 4.450529 3.879645 3.703606 4.145889 22 O 4.676707 3.814573 5.281210 5.471361 5.033407 23 O 3.661831 3.534934 4.270688 4.173974 3.892056 6 7 8 9 10 6 H 0.000000 7 C 4.500536 0.000000 8 H 5.268470 1.084970 0.000000 9 C 3.719456 1.421351 2.126831 0.000000 10 H 4.271079 2.185375 2.464448 1.084938 0.000000 11 H 2.519249 3.717946 4.036168 2.828251 2.831415 12 H 4.262459 2.964644 3.590082 3.754827 4.779982 13 C 3.396532 3.056921 3.133147 3.081861 3.482982 14 H 4.253964 2.751122 2.477239 2.908881 3.080845 15 H 3.697807 4.149481 4.144185 4.093328 4.373391 16 C 3.805195 3.091382 3.295477 3.614358 4.337932 17 H 4.890808 3.315892 3.217449 4.147836 4.797936 18 H 3.764592 4.113218 4.391867 4.506555 5.247529 19 C 5.250453 1.489737 2.207442 2.348992 3.136129 20 C 3.908988 2.314925 3.254855 1.517292 2.171462 21 O 3.914263 3.519287 4.426349 2.485432 2.838578 22 O 6.379297 2.474499 2.829676 3.536109 4.230192 23 O 4.829452 2.373823 3.315034 2.420566 3.207889 11 12 13 14 15 11 H 0.000000 12 H 4.792869 0.000000 13 C 2.162470 3.445343 0.000000 14 H 2.520547 3.912970 1.099908 0.000000 15 H 2.450731 4.251659 1.098257 1.795746 0.000000 16 C 3.479387 2.209298 1.542604 2.192350 2.138477 17 H 4.291116 2.564939 2.177176 2.380150 2.662454 18 H 3.908877 2.586762 2.183298 3.059964 2.317022 19 C 4.979021 3.127107 4.416403 4.216939 5.512445 20 C 3.858315 4.034407 4.335082 4.352543 5.334346 21 O 4.188892 4.975910 5.134952 5.253930 6.031083 22 O 6.128957 3.566417 5.319230 5.047797 6.394058 23 O 4.996749 3.656830 4.959334 4.946501 6.026158 16 17 18 19 20 16 C 0.000000 17 H 1.095964 0.000000 18 H 1.101239 1.786866 0.000000 19 C 4.123122 4.299683 5.039283 0.000000 20 C 4.583832 5.201247 5.342228 2.260218 0.000000 21 O 5.505894 6.240969 6.140188 3.423359 1.229925 22 O 4.808897 4.754629 5.707421 1.229592 3.413307 23 O 4.797896 5.239441 5.573315 1.423346 1.415979 21 22 23 21 O 0.000000 22 O 4.503598 0.000000 23 O 2.288186 2.300729 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260945 0.348624 1.494236 2 6 0 1.065631 -0.955499 0.947297 3 6 0 1.751330 0.960790 -0.702641 4 6 0 1.734001 1.351782 0.661796 5 1 0 1.037753 0.564738 2.537427 6 1 0 2.016390 2.338760 1.015776 7 6 0 -0.585546 -0.823466 -0.851062 8 1 0 -0.413475 -1.453733 -1.717269 9 6 0 -0.495429 0.575493 -1.085655 10 1 0 -0.579744 0.976659 -2.090167 11 1 0 2.071831 1.712940 -1.423873 12 1 0 0.688532 -1.654474 1.693592 13 6 0 2.435046 -0.373291 -0.985707 14 1 0 1.957748 -0.759962 -1.898103 15 1 0 3.512845 -0.251457 -1.157969 16 6 0 2.276263 -1.365478 0.184754 17 1 0 2.260027 -2.393818 -0.193915 18 1 0 3.115400 -1.259645 0.890003 19 6 0 -1.828443 -1.068810 -0.067270 20 6 0 -1.528127 1.169972 -0.146344 21 8 0 -1.784745 2.351032 0.081606 22 8 0 -2.475744 -2.099152 0.109627 23 8 0 -2.262176 0.155531 0.514776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2396316 0.7224682 0.5749712 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.3233665938 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.384582216375E-01 A.U. after 16 cycles Convg = 0.4433D-08 -V/T = 1.0008 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 0.017686747 -0.009106507 -0.009381800 2 6 -0.038631420 -0.011357543 0.012348956 3 6 -0.019620189 -0.006298231 0.033175933 4 6 0.035553898 0.008774401 -0.007231838 5 1 -0.002689154 -0.005679935 -0.008478198 6 1 -0.005504692 0.005048417 -0.008119957 7 6 -0.018204869 0.020597763 -0.012886326 8 1 0.007440950 -0.014000730 0.020275174 9 6 0.008136044 -0.031858911 -0.009689567 10 1 -0.007660223 0.014425489 0.019447888 11 1 0.003379565 0.012199720 -0.013542003 12 1 0.017255222 -0.005263263 -0.012509123 13 6 -0.005907054 -0.015718925 -0.033085294 14 1 0.015790655 0.002497545 -0.000618032 15 1 -0.006253530 0.010430632 0.009958142 16 6 0.010957242 0.034341921 -0.026117598 17 1 0.013022376 -0.005492168 -0.000446780 18 1 -0.005618615 -0.004450690 0.015406064 19 6 -0.001769369 -0.022554527 0.014886466 20 6 -0.026114214 0.011188216 0.008504098 21 8 0.018567400 -0.018030760 0.001433957 22 8 -0.022109621 0.014105588 -0.000219569 23 8 0.012292850 0.016202498 0.006889409 ------------------------------------------------------------------- Cartesian Forces: Max 0.038631420 RMS 0.015890406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028254414 RMS 0.008273166 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08640 -0.00933 0.00164 0.00313 0.00672 Eigenvalues --- 0.00803 0.01006 0.01380 0.01455 0.01723 Eigenvalues --- 0.01835 0.02102 0.02183 0.02577 0.02795 Eigenvalues --- 0.02811 0.03174 0.03372 0.03476 0.03716 Eigenvalues --- 0.03773 0.03925 0.03955 0.04243 0.04465 Eigenvalues --- 0.04619 0.06091 0.06320 0.06647 0.07059 Eigenvalues --- 0.07968 0.09115 0.09652 0.09911 0.10285 Eigenvalues --- 0.11525 0.13615 0.14873 0.15687 0.18750 Eigenvalues --- 0.20189 0.21323 0.26016 0.27877 0.30020 Eigenvalues --- 0.31199 0.34150 0.35640 0.39050 0.39851 Eigenvalues --- 0.39891 0.40118 0.40273 0.40565 0.40664 Eigenvalues --- 0.41722 0.42613 0.44239 0.48095 0.49769 Eigenvalues --- 0.67308 0.94424 0.95521 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D6 R13 1 0.62717 0.53293 -0.15293 -0.12946 -0.12679 D34 D73 R7 D3 D54 1 0.11829 0.11051 -0.10095 -0.09821 -0.09365 RFO step: Lambda0=2.612942845D-05 Lambda=-6.57879414D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.04871977 RMS(Int)= 0.00327789 Iteration 2 RMS(Cart)= 0.00521998 RMS(Int)= 0.00054127 Iteration 3 RMS(Cart)= 0.00000676 RMS(Int)= 0.00054125 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69776 -0.01674 0.00000 0.00689 0.00657 2.70433 R2 2.62057 0.01642 0.00000 0.01749 0.01778 2.63835 R3 2.05691 0.00779 0.00000 0.00519 0.00519 2.06210 R4 4.62034 -0.02825 0.00000 -0.24100 -0.24115 4.37919 R5 2.05948 0.00975 0.00000 0.00735 0.00735 2.06682 R6 2.81257 0.00526 0.00000 0.00317 0.00298 2.81556 R7 2.68239 -0.01727 0.00000 -0.03134 -0.03076 2.65163 R8 4.36812 -0.02803 0.00000 0.05134 0.05130 4.41942 R9 2.06026 0.00938 0.00000 0.00674 0.00674 2.06700 R10 2.88291 -0.01275 0.00000 -0.02018 -0.02006 2.86285 R11 2.05205 0.00646 0.00000 0.00680 0.00680 2.05885 R12 2.05030 0.00874 0.00000 0.00576 0.00576 2.05606 R13 2.68596 -0.00726 0.00000 -0.01530 -0.01514 2.67082 R14 2.81520 -0.00864 0.00000 0.00279 0.00266 2.81786 R15 2.05023 0.00835 0.00000 0.00361 0.00361 2.05385 R16 2.86727 -0.00748 0.00000 -0.01373 -0.01360 2.85367 R17 2.07852 0.01479 0.00000 0.01332 0.01332 2.09184 R18 2.07540 0.01359 0.00000 0.01307 0.01307 2.08847 R19 2.91510 -0.00254 0.00000 -0.00999 -0.01015 2.90495 R20 2.07107 0.01374 0.00000 0.01165 0.01165 2.08272 R21 2.08104 0.01596 0.00000 0.01304 0.01304 2.09408 R22 2.32359 -0.02383 0.00000 -0.00825 -0.00825 2.31534 R23 2.68973 -0.01411 0.00000 -0.01310 -0.01322 2.67651 R24 2.32422 -0.02315 0.00000 -0.00823 -0.00823 2.31599 R25 2.67581 -0.01547 0.00000 -0.00253 -0.00256 2.67325 A1 2.06862 -0.00630 0.00000 -0.00819 -0.00879 2.05983 A2 2.11824 0.00015 0.00000 0.00226 0.00250 2.12074 A3 2.09628 0.00613 0.00000 0.00576 0.00599 2.10227 A4 1.90166 -0.00507 0.00000 -0.00512 -0.00514 1.89652 A5 1.95075 0.00213 0.00000 0.01348 0.01361 1.96436 A6 1.91414 0.01033 0.00000 0.01793 0.01714 1.93128 A7 1.88035 -0.00121 0.00000 -0.01968 -0.01972 1.86063 A8 1.75926 -0.01523 0.00000 -0.01748 -0.01699 1.74227 A9 2.04387 0.00602 0.00000 0.00526 0.00469 2.04856 A10 1.76534 -0.00944 0.00000 -0.05112 -0.05057 1.71477 A11 2.03694 0.00392 0.00000 0.02313 0.02151 2.05845 A12 2.00943 0.00888 0.00000 0.03329 0.03124 2.04068 A13 1.86619 -0.00303 0.00000 -0.00226 -0.00171 1.86448 A14 1.83289 -0.00727 0.00000 -0.04204 -0.04153 1.79136 A15 1.92709 0.00294 0.00000 0.01931 0.01783 1.94492 A16 1.96267 0.00796 0.00000 0.01939 0.01969 1.98236 A17 2.15379 -0.00239 0.00000 -0.01165 -0.01185 2.14194 A18 2.16582 -0.00564 0.00000 -0.00838 -0.00860 2.15722 A19 2.03616 -0.00616 0.00000 -0.06443 -0.06512 1.97104 A20 1.70291 0.00378 0.00000 0.05224 0.05255 1.75546 A21 1.73915 -0.01090 0.00000 -0.03415 -0.03450 1.70465 A22 2.01521 0.00447 0.00000 0.02488 0.02573 2.04095 A23 2.04507 0.00725 0.00000 0.02086 0.01847 2.06354 A24 1.87741 -0.00093 0.00000 -0.00199 -0.00166 1.87575 A25 1.77046 -0.00014 0.00000 -0.03113 -0.03083 1.73963 A26 1.73891 -0.00954 0.00000 -0.04341 -0.04253 1.69638 A27 2.08710 -0.00273 0.00000 0.00299 0.00297 2.09007 A28 2.10810 0.00443 0.00000 0.03185 0.03031 2.13841 A29 1.81347 0.00206 0.00000 0.01104 0.01057 1.82404 A30 1.95564 0.00507 0.00000 0.02432 0.02321 1.97884 A31 1.84093 0.00166 0.00000 0.01290 0.01273 1.85366 A32 1.95187 -0.00369 0.00000 -0.01438 -0.01429 1.93758 A33 1.95578 0.00130 0.00000 0.00255 0.00273 1.95850 A34 1.91213 -0.00039 0.00000 -0.00686 -0.00679 1.90535 A35 1.93759 -0.00087 0.00000 -0.00559 -0.00565 1.93195 A36 1.86646 0.00186 0.00000 0.01055 0.01047 1.87693 A37 1.87056 0.00364 0.00000 0.01399 0.01383 1.88439 A38 2.00803 -0.00107 0.00000 -0.01105 -0.01089 1.99714 A39 1.83924 -0.00025 0.00000 0.00411 0.00404 1.84328 A40 1.92076 0.00028 0.00000 0.00230 0.00237 1.92313 A41 1.92375 -0.00271 0.00000 -0.00770 -0.00768 1.91607 A42 1.89941 -0.00006 0.00000 -0.00184 -0.00187 1.89754 A43 2.28221 0.01410 0.00000 0.01907 0.01917 2.30138 A44 1.90469 -0.00284 0.00000 -0.00436 -0.00463 1.90005 A45 2.09618 -0.01130 0.00000 -0.01488 -0.01476 2.08143 A46 2.25619 0.01623 0.00000 0.02972 0.02963 2.28583 A47 1.94033 -0.00555 0.00000 -0.01065 -0.01048 1.92986 A48 2.08663 -0.01068 0.00000 -0.01906 -0.01914 2.06749 A49 1.84145 0.00880 0.00000 0.01135 0.01128 1.85272 D1 -1.06123 0.00138 0.00000 -0.01777 -0.01782 -1.07905 D2 -3.13727 0.00485 0.00000 0.00166 0.00167 -3.13560 D3 0.84923 -0.01391 0.00000 -0.03198 -0.03197 0.81726 D4 2.07007 -0.00007 0.00000 -0.03563 -0.03555 2.03452 D5 -0.00597 0.00340 0.00000 -0.01620 -0.01605 -0.02202 D6 -2.30265 -0.01536 0.00000 -0.04984 -0.04970 -2.35235 D7 0.16792 -0.00086 0.00000 -0.01784 -0.01752 0.15040 D8 -3.01781 -0.00264 0.00000 -0.03357 -0.03335 -3.05116 D9 -2.96352 0.00061 0.00000 -0.00020 0.00003 -2.96349 D10 0.13394 -0.00117 0.00000 -0.01593 -0.01580 0.11814 D11 2.48423 0.00678 0.00000 0.03647 0.03466 2.51890 D12 0.32861 0.00174 0.00000 0.00169 0.00145 0.33007 D13 -1.58001 0.00404 0.00000 -0.00126 -0.00058 -1.58059 D14 -1.67946 0.00567 0.00000 0.03799 0.03646 -1.64299 D15 2.44811 0.00063 0.00000 0.00321 0.00325 2.45136 D16 0.53949 0.00292 0.00000 0.00026 0.00122 0.54071 D17 0.47130 0.00426 0.00000 0.02649 0.02528 0.49658 D18 -1.68432 -0.00078 0.00000 -0.00829 -0.00793 -1.69225 D19 2.69024 0.00151 0.00000 -0.01123 -0.00996 2.68028 D20 -1.09715 0.01087 0.00000 0.02875 0.02887 -1.06828 D21 3.04409 0.00847 0.00000 0.02261 0.02275 3.06683 D22 0.95194 0.00934 0.00000 0.02852 0.02863 0.98057 D23 0.90643 0.00168 0.00000 0.02130 0.02111 0.92755 D24 -1.23552 -0.00072 0.00000 0.01516 0.01499 -1.22053 D25 2.95552 0.00016 0.00000 0.02106 0.02087 2.97639 D26 2.93953 -0.00712 0.00000 -0.01185 -0.01184 2.92770 D27 0.79759 -0.00952 0.00000 -0.01799 -0.01796 0.77962 D28 -1.29456 -0.00864 0.00000 -0.01209 -0.01208 -1.30664 D29 1.08108 0.00116 0.00000 -0.01337 -0.01358 1.06750 D30 -2.01603 0.00286 0.00000 0.00258 0.00250 -2.01353 D31 3.09780 -0.00686 0.00000 -0.03881 -0.03924 3.05856 D32 0.00070 -0.00517 0.00000 -0.02286 -0.02317 -0.02247 D33 -0.88399 0.01167 0.00000 0.05271 0.05331 -0.83068 D34 2.30209 0.01337 0.00000 0.06865 0.06939 2.37148 D35 -1.64714 0.00004 0.00000 0.02475 0.02448 -1.62266 D36 2.46602 -0.00124 0.00000 0.01683 0.01571 2.48173 D37 0.33167 0.00123 0.00000 0.01787 0.01729 0.34896 D38 2.49625 0.00152 0.00000 0.02449 0.02485 2.52110 D39 0.32623 0.00023 0.00000 0.01657 0.01608 0.34230 D40 -1.80812 0.00271 0.00000 0.01761 0.01765 -1.79047 D41 0.44845 0.00305 0.00000 0.02372 0.02488 0.47333 D42 -1.72157 0.00177 0.00000 0.01580 0.01611 -1.70546 D43 2.42726 0.00425 0.00000 0.01683 0.01769 2.44495 D44 2.66574 -0.01189 0.00000 -0.04621 -0.04673 2.61901 D45 -1.54014 -0.01333 0.00000 -0.05433 -0.05491 -1.59505 D46 0.55544 -0.01262 0.00000 -0.04907 -0.04960 0.50584 D47 0.74064 -0.00031 0.00000 0.02485 0.02506 0.76570 D48 2.81795 -0.00175 0.00000 0.01673 0.01688 2.83483 D49 -1.36966 -0.00104 0.00000 0.02199 0.02219 -1.34747 D50 -1.26520 0.00574 0.00000 0.04092 0.04122 -1.22398 D51 0.81210 0.00430 0.00000 0.03280 0.03304 0.84514 D52 2.90769 0.00500 0.00000 0.03806 0.03835 2.94603 D53 0.61169 0.00668 0.00000 0.01078 0.01096 0.62265 D54 2.50745 -0.00337 0.00000 -0.05136 -0.05163 2.45582 D55 -1.56436 0.00891 0.00000 0.01658 0.01687 -1.54749 D56 -1.55915 0.00943 0.00000 0.04173 0.04111 -1.51804 D57 0.33661 -0.00061 0.00000 -0.02041 -0.02148 0.31513 D58 2.54799 0.01166 0.00000 0.04753 0.04702 2.59500 D59 2.40366 -0.00383 0.00000 -0.00764 -0.00770 2.39596 D60 -1.98377 -0.01388 0.00000 -0.06977 -0.07029 -2.05406 D61 0.22761 -0.00160 0.00000 -0.00184 -0.00179 0.22582 D62 -1.69843 0.00304 0.00000 0.04919 0.04948 -1.64895 D63 1.45950 0.00553 0.00000 0.06141 0.06155 1.52105 D64 0.51450 -0.00886 0.00000 -0.04659 -0.04751 0.46700 D65 -2.61075 -0.00636 0.00000 -0.03437 -0.03544 -2.64619 D66 2.81875 0.00308 0.00000 0.00566 0.00580 2.82455 D67 -0.30650 0.00557 0.00000 0.01788 0.01786 -0.28864 D68 1.10820 -0.00164 0.00000 0.01378 0.01382 1.12203 D69 -2.04130 -0.00201 0.00000 0.01627 0.01629 -2.02502 D70 3.06391 -0.00169 0.00000 -0.01586 -0.01581 3.04810 D71 -0.08559 -0.00206 0.00000 -0.01336 -0.01335 -0.09894 D72 -0.91542 0.00913 0.00000 0.05052 0.05045 -0.86496 D73 2.21827 0.00875 0.00000 0.05301 0.05292 2.27118 D74 0.41198 -0.00175 0.00000 0.01102 0.01069 0.42267 D75 2.60718 -0.00045 0.00000 0.00816 0.00801 2.61518 D76 -1.58094 -0.00207 0.00000 0.00246 0.00234 -1.57860 D77 -1.64145 -0.00411 0.00000 -0.00318 -0.00337 -1.64482 D78 0.55374 -0.00281 0.00000 -0.00603 -0.00605 0.54769 D79 2.64881 -0.00443 0.00000 -0.01173 -0.01172 2.63709 D80 2.55668 -0.00428 0.00000 0.00184 0.00168 2.55836 D81 -1.53131 -0.00298 0.00000 -0.00101 -0.00100 -1.53231 D82 0.56376 -0.00460 0.00000 -0.00671 -0.00667 0.55709 D83 0.24242 -0.00538 0.00000 -0.02381 -0.02399 0.21844 D84 -2.88486 -0.00347 0.00000 -0.01347 -0.01405 -2.89891 D85 -0.09905 0.00445 0.00000 0.02194 0.02207 -0.07698 D86 3.03551 0.00425 0.00000 0.02440 0.02443 3.05993 Item Value Threshold Converged? Maximum Force 0.028254 0.000450 NO RMS Force 0.008273 0.000300 NO Maximum Displacement 0.220176 0.001800 NO RMS Displacement 0.053174 0.001200 NO Predicted change in Energy=-2.469326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280323 1.035084 -0.110981 2 6 0 -0.907004 0.648153 -0.000326 3 6 0 -1.499128 3.192185 0.360449 4 6 0 -2.613822 2.359727 0.177723 5 1 0 -3.047073 0.330019 -0.436150 6 1 0 -3.642898 2.716900 0.198432 7 6 0 0.336912 1.888170 -1.512017 8 1 0 1.324637 2.147370 -1.136517 9 6 0 -0.552607 2.956914 -1.765126 10 1 0 -0.215037 3.983799 -1.878243 11 1 0 -1.676809 4.260855 0.511421 12 1 0 -0.746124 -0.404019 -0.251858 13 6 0 -0.401882 2.679384 1.270489 14 1 0 0.542061 3.118179 0.893952 15 1 0 -0.564961 3.009067 2.312657 16 6 0 -0.322538 1.144215 1.277253 17 1 0 0.713897 0.817748 1.461401 18 1 0 -0.970974 0.738678 2.079154 19 6 0 0.245193 0.946759 -2.664775 20 6 0 -1.404281 2.475925 -2.915643 21 8 0 -2.378469 2.981823 -3.460663 22 8 0 0.991858 0.057351 -3.055442 23 8 0 -0.934630 1.230671 -3.395158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431072 0.000000 3 C 2.342135 2.636830 0.000000 4 C 1.396155 2.423719 1.403181 0.000000 5 H 1.091218 2.207045 3.350029 2.164314 0.000000 6 H 2.186515 3.435744 2.201793 1.089494 2.540649 7 C 3.088782 2.317365 2.928759 3.432844 3.877715 8 H 3.909558 2.918699 3.362469 4.157377 4.785930 9 C 3.068326 2.927541 2.338658 2.894805 3.858641 10 H 4.010429 3.889978 2.699497 3.552292 4.842537 11 H 3.340241 3.729089 1.093809 2.145608 4.269306 12 H 2.108229 1.093716 3.724864 3.363201 2.422218 13 C 2.853194 2.448676 1.514954 2.487769 3.927997 14 H 3.648976 3.000092 2.111056 3.323828 4.735492 15 H 3.565544 3.322770 2.171939 3.029426 4.571008 16 C 2.402504 1.489928 2.533589 2.817165 3.319902 17 H 3.388949 2.189230 3.427467 3.885775 4.240692 18 H 2.568842 2.082432 3.041808 2.990350 3.286935 19 C 3.592756 2.918221 4.151696 4.272030 4.023202 20 C 3.272552 3.476652 3.354818 3.323462 3.667637 21 O 3.875538 4.425513 3.926626 3.698682 4.077594 22 O 4.509211 3.645334 5.263127 5.362389 4.821618 23 O 3.554569 3.444558 4.274433 4.106084 3.745573 6 7 8 9 10 6 H 0.000000 7 C 4.410364 0.000000 8 H 5.175215 1.088019 0.000000 9 C 3.669204 1.413337 2.138821 0.000000 10 H 4.203314 2.197824 2.508630 1.086850 0.000000 11 H 2.519377 3.712009 4.023829 2.854252 2.814966 12 H 4.281844 2.831095 3.402978 3.690975 4.709578 13 C 3.413926 2.985662 3.009582 3.051999 3.413345 14 H 4.261297 2.709926 2.382793 2.880105 3.001260 15 H 3.745531 4.086309 4.026153 4.078136 4.316966 16 C 3.829096 2.961144 3.089626 3.548926 4.246404 17 H 4.917675 3.182631 2.981623 4.073149 4.694680 18 H 3.819641 3.991041 4.194614 4.458037 5.173321 19 C 5.142821 1.491147 2.223115 2.342345 3.170814 20 C 3.842777 2.312439 3.274176 1.510095 2.182702 21 O 3.880457 3.516617 4.450951 2.491834 2.861547 22 O 6.256345 2.482542 2.856781 3.529555 4.273101 23 O 4.738932 2.365448 3.323565 2.404758 3.224680 11 12 13 14 15 11 H 0.000000 12 H 4.817657 0.000000 13 C 2.168565 3.455924 0.000000 14 H 2.524960 3.921503 1.106956 0.000000 15 H 2.459193 4.273022 1.105171 1.802811 0.000000 16 C 3.483388 2.216897 1.537232 2.188832 2.146743 17 H 4.298014 2.561178 2.178784 2.375608 2.676191 18 H 3.919404 2.605750 2.178106 3.058759 2.318197 19 C 4.976500 2.937598 4.348218 4.179442 5.448330 20 C 3.873630 3.977813 4.309280 4.325940 5.322013 21 O 4.231513 4.942156 5.136357 5.245070 6.051511 22 O 6.124846 3.330695 5.247023 5.016842 6.320824 23 O 4.999420 3.547969 4.914351 4.913224 5.989867 16 17 18 19 20 16 C 0.000000 17 H 1.102130 0.000000 18 H 1.108141 1.796291 0.000000 19 C 3.987593 4.154715 4.901758 0.000000 20 C 4.530341 5.137581 5.306014 2.263195 0.000000 21 O 5.481925 6.202634 6.140222 3.414459 1.225570 22 O 4.656303 4.588827 5.539043 1.225224 3.407422 23 O 4.713126 5.145319 5.496497 1.416351 1.414625 21 22 23 21 O 0.000000 22 O 4.480608 0.000000 23 O 2.270571 2.281106 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145284 0.316205 1.512068 2 6 0 0.993250 -0.972346 0.908338 3 6 0 1.791243 1.017055 -0.627357 4 6 0 1.663276 1.350061 0.729717 5 1 0 0.843494 0.501618 2.544202 6 1 0 1.888031 2.337285 1.132051 7 6 0 -0.499500 -0.793534 -0.855154 8 1 0 -0.244019 -1.437847 -1.693830 9 6 0 -0.464115 0.600576 -1.084775 10 1 0 -0.481810 1.028898 -2.083509 11 1 0 2.115221 1.800148 -1.318893 12 1 0 0.575683 -1.711818 1.597566 13 6 0 2.445411 -0.310978 -0.949035 14 1 0 1.996570 -0.653925 -1.901023 15 1 0 3.536012 -0.193257 -1.083691 16 6 0 2.225296 -1.351277 0.161104 17 1 0 2.204230 -2.366372 -0.267648 18 1 0 3.050733 -1.293568 0.898192 19 6 0 -1.745683 -1.090071 -0.091864 20 6 0 -1.529576 1.161309 -0.173316 21 8 0 -1.845938 2.318781 0.076076 22 8 0 -2.364596 -2.131684 0.090250 23 8 0 -2.243650 0.116258 0.458452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2460723 0.7478041 0.5888812 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.8626375262 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.145146723012E-01 A.U. after 16 cycles Convg = 0.5269D-08 -V/T = 1.0003 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 0.019253891 -0.002107693 -0.004111996 2 6 -0.036591193 -0.008045563 0.008013699 3 6 -0.010989334 -0.000623537 0.026895118 4 6 0.023853031 -0.005324127 -0.008395756 5 1 -0.001000041 -0.003320426 -0.006816638 6 1 -0.003708419 0.003775866 -0.007529176 7 6 -0.009637161 0.011841871 -0.008624910 8 1 0.003652081 -0.013275108 0.016904426 9 6 0.004188478 -0.019090486 -0.007331802 10 1 -0.007258671 0.010584705 0.017428236 11 1 0.002947367 0.009110135 -0.011965053 12 1 0.014809305 -0.002121512 -0.009916220 13 6 -0.002208033 -0.011127296 -0.026799444 14 1 0.011323610 0.001958883 0.000477003 15 1 -0.004551283 0.007712792 0.006996015 16 6 0.007049348 0.026920180 -0.019869565 17 1 0.009169787 -0.003823344 -0.001161143 18 1 -0.002703529 -0.003625756 0.011646457 19 6 -0.004247076 -0.015294179 0.013703687 20 6 -0.019205072 0.008162520 0.008207967 21 8 0.011338469 -0.011787637 0.000230622 22 8 -0.013979695 0.008134839 -0.001097562 23 8 0.008494140 0.011364873 0.003116034 ------------------------------------------------------------------- Cartesian Forces: Max 0.036591193 RMS 0.012024785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025499486 RMS 0.006402825 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 --- -0.08697 -0.00428 0.00156 0.00308 0.00672 Eigenvalues --- 0.00802 0.01001 0.01424 0.01463 0.01752 Eigenvalues --- 0.01859 0.02145 0.02351 0.02598 0.02782 Eigenvalues --- 0.02802 0.03158 0.03357 0.03470 0.03713 Eigenvalues --- 0.03760 0.03933 0.03983 0.04238 0.04491 Eigenvalues --- 0.04602 0.06032 0.06314 0.06639 0.07060 Eigenvalues --- 0.07923 0.09005 0.09660 0.09945 0.10272 Eigenvalues --- 0.11536 0.13556 0.14944 0.15732 0.18730 Eigenvalues --- 0.20182 0.21546 0.26086 0.27821 0.30009 Eigenvalues --- 0.31191 0.34428 0.35649 0.39055 0.39852 Eigenvalues --- 0.39890 0.40118 0.40271 0.40566 0.40664 Eigenvalues --- 0.41787 0.42638 0.44233 0.48108 0.49787 Eigenvalues --- 0.67432 0.94427 0.95554 Eigenvectors required to have negative eigenvalues: R4 R8 D60 R13 D6 1 0.68145 0.50184 -0.13863 -0.12608 -0.12103 D34 D73 R7 D3 R1 1 0.10456 0.09863 -0.09587 -0.09570 -0.08592 RFO step: Lambda0=4.866514186D-04 Lambda=-5.09558910D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.04698687 RMS(Int)= 0.00401180 Iteration 2 RMS(Cart)= 0.00647935 RMS(Int)= 0.00043436 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00043432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70433 -0.01919 0.00000 0.00066 0.00102 2.70535 R2 2.63835 0.00602 0.00000 0.01036 0.01063 2.64898 R3 2.06210 0.00488 0.00000 0.00380 0.00380 2.06590 R4 4.37919 -0.02508 0.00000 0.07043 0.07064 4.44982 R5 2.06682 0.00650 0.00000 0.00320 0.00320 2.07002 R6 2.81556 0.00368 0.00000 -0.00413 -0.00345 2.81211 R7 2.65163 -0.00660 0.00000 -0.00796 -0.00808 2.64354 R8 4.41942 -0.02550 0.00000 -0.25235 -0.25291 4.16651 R9 2.06700 0.00677 0.00000 0.00684 0.00684 2.07384 R10 2.86285 -0.00946 0.00000 -0.00294 -0.00350 2.85935 R11 2.05885 0.00460 0.00000 0.00552 0.00552 2.06437 R12 2.05606 0.00599 0.00000 0.00223 0.00223 2.05829 R13 2.67082 -0.00102 0.00000 -0.00572 -0.00574 2.66508 R14 2.81786 -0.00615 0.00000 -0.01229 -0.01201 2.80584 R15 2.05385 0.00593 0.00000 0.00615 0.00615 2.06000 R16 2.85367 -0.00506 0.00000 0.00154 0.00136 2.85503 R17 2.09184 0.01027 0.00000 0.01008 0.01008 2.10193 R18 2.08847 0.00957 0.00000 0.00972 0.00972 2.09819 R19 2.90495 -0.00211 0.00000 -0.00792 -0.00785 2.89709 R20 2.08272 0.00956 0.00000 0.00958 0.00958 2.09230 R21 2.09408 0.01134 0.00000 0.01169 0.01169 2.10578 R22 2.31534 -0.01407 0.00000 -0.00308 -0.00308 2.31226 R23 2.67651 -0.00829 0.00000 0.00223 0.00224 2.67876 R24 2.31599 -0.01398 0.00000 -0.00369 -0.00369 2.31230 R25 2.67325 -0.00998 0.00000 -0.00769 -0.00795 2.66530 A1 2.05983 -0.00212 0.00000 -0.00752 -0.00718 2.05264 A2 2.12074 -0.00133 0.00000 0.00045 0.00010 2.12084 A3 2.10227 0.00342 0.00000 0.00641 0.00608 2.10836 A4 1.89652 -0.00308 0.00000 -0.03505 -0.03471 1.86181 A5 1.96436 0.00157 0.00000 0.02629 0.02537 1.98973 A6 1.93128 0.00796 0.00000 0.02712 0.02494 1.95623 A7 1.86063 -0.00164 0.00000 0.00865 0.00903 1.86966 A8 1.74227 -0.01194 0.00000 -0.06654 -0.06608 1.67619 A9 2.04856 0.00421 0.00000 0.02103 0.01949 2.06805 A10 1.71477 -0.00819 0.00000 0.00936 0.00971 1.72448 A11 2.05845 0.00411 0.00000 0.00380 0.00386 2.06231 A12 2.04068 0.00516 0.00000 0.01383 0.01319 2.05387 A13 1.86448 -0.00297 0.00000 -0.02801 -0.02803 1.83645 A14 1.79136 -0.00448 0.00000 -0.01201 -0.01218 1.77918 A15 1.94492 0.00190 0.00000 0.00385 0.00373 1.94865 A16 1.98236 0.00522 0.00000 0.01741 0.01739 1.99975 A17 2.14194 -0.00171 0.00000 -0.00903 -0.00907 2.13287 A18 2.15722 -0.00359 0.00000 -0.00909 -0.00909 2.14812 A19 1.97104 -0.00563 0.00000 -0.01534 -0.01510 1.95594 A20 1.75546 0.00264 0.00000 -0.01831 -0.01824 1.73723 A21 1.70465 -0.00854 0.00000 -0.04228 -0.04198 1.66267 A22 2.04095 0.00452 0.00000 0.02625 0.02567 2.06662 A23 2.06354 0.00508 0.00000 0.02401 0.02276 2.08630 A24 1.87575 -0.00078 0.00000 0.00693 0.00585 1.88160 A25 1.73963 -0.00078 0.00000 0.03941 0.03947 1.77910 A26 1.69638 -0.00767 0.00000 -0.03665 -0.03679 1.65958 A27 2.09007 -0.00172 0.00000 -0.03683 -0.03736 2.05271 A28 2.13841 0.00411 0.00000 0.01263 0.01275 2.15116 A29 1.82404 0.00120 0.00000 0.00336 0.00407 1.82811 A30 1.97884 0.00368 0.00000 0.01393 0.01259 1.99144 A31 1.85366 0.00143 0.00000 0.00681 0.00722 1.86088 A32 1.93758 -0.00215 0.00000 -0.00936 -0.00939 1.92819 A33 1.95850 -0.00015 0.00000 0.00422 0.00357 1.96208 A34 1.90535 -0.00073 0.00000 -0.00466 -0.00474 1.90060 A35 1.93195 0.00009 0.00000 -0.00368 -0.00360 1.92834 A36 1.87693 0.00144 0.00000 0.00613 0.00642 1.88335 A37 1.88439 0.00305 0.00000 0.01508 0.01592 1.90031 A38 1.99714 -0.00083 0.00000 -0.00608 -0.00661 1.99053 A39 1.84328 -0.00030 0.00000 -0.00307 -0.00308 1.84020 A40 1.92313 0.00010 0.00000 0.00007 -0.00005 1.92308 A41 1.91607 -0.00195 0.00000 -0.00411 -0.00446 1.91161 A42 1.89754 -0.00019 0.00000 -0.00213 -0.00203 1.89551 A43 2.30138 0.01026 0.00000 0.02203 0.02188 2.32326 A44 1.90005 -0.00213 0.00000 -0.00254 -0.00223 1.89782 A45 2.08143 -0.00816 0.00000 -0.01956 -0.01971 2.06172 A46 2.28583 0.01167 0.00000 0.01542 0.01558 2.30141 A47 1.92986 -0.00389 0.00000 -0.00721 -0.00755 1.92230 A48 2.06749 -0.00778 0.00000 -0.00821 -0.00805 2.05944 A49 1.85272 0.00684 0.00000 0.00950 0.00926 1.86198 D1 -1.07905 0.00098 0.00000 0.04284 0.04269 -1.03636 D2 -3.13560 0.00407 0.00000 0.03903 0.03934 -3.09626 D3 0.81726 -0.01075 0.00000 -0.04004 -0.04043 0.77683 D4 2.03452 -0.00037 0.00000 0.01565 0.01545 2.04997 D5 -0.02202 0.00272 0.00000 0.01184 0.01210 -0.00992 D6 -2.35235 -0.01210 0.00000 -0.06723 -0.06767 -2.42002 D7 0.15040 -0.00072 0.00000 0.00136 0.00093 0.15133 D8 -3.05116 -0.00225 0.00000 -0.01165 -0.01190 -3.06305 D9 -2.96349 0.00070 0.00000 0.02835 0.02807 -2.93542 D10 0.11814 -0.00083 0.00000 0.01534 0.01524 0.13338 D11 2.51890 0.00569 0.00000 0.02558 0.02621 2.54511 D12 0.33007 0.00149 0.00000 0.01393 0.01485 0.34492 D13 -1.58059 0.00385 0.00000 0.02095 0.02169 -1.55890 D14 -1.64299 0.00490 0.00000 0.04244 0.04213 -1.60086 D15 2.45136 0.00070 0.00000 0.03079 0.03077 2.48213 D16 0.54071 0.00306 0.00000 0.03781 0.03761 0.57832 D17 0.49658 0.00340 0.00000 0.03842 0.03730 0.53387 D18 -1.69225 -0.00080 0.00000 0.02677 0.02594 -1.66632 D19 2.68028 0.00156 0.00000 0.03379 0.03278 2.71305 D20 -1.06828 0.00827 0.00000 0.03933 0.03984 -1.02844 D21 3.06683 0.00641 0.00000 0.03204 0.03244 3.09927 D22 0.98057 0.00733 0.00000 0.04029 0.04079 1.02136 D23 0.92755 0.00179 0.00000 -0.02317 -0.02304 0.90450 D24 -1.22053 -0.00007 0.00000 -0.03046 -0.03044 -1.25097 D25 2.97639 0.00085 0.00000 -0.02221 -0.02209 2.95431 D26 2.92770 -0.00614 0.00000 -0.04693 -0.04710 2.88060 D27 0.77962 -0.00800 0.00000 -0.05422 -0.05450 0.72512 D28 -1.30664 -0.00707 0.00000 -0.04597 -0.04615 -1.35279 D29 1.06750 0.00163 0.00000 0.03000 0.02996 1.09746 D30 -2.01353 0.00310 0.00000 0.04312 0.04291 -1.97062 D31 3.05856 -0.00560 0.00000 0.00397 0.00413 3.06268 D32 -0.02247 -0.00413 0.00000 0.01709 0.01707 -0.00540 D33 -0.83068 0.00998 0.00000 0.03404 0.03409 -0.79658 D34 2.37148 0.01145 0.00000 0.04717 0.04704 2.41852 D35 -1.62266 0.00220 0.00000 -0.00468 -0.00446 -1.62711 D36 2.48173 0.00036 0.00000 -0.01785 -0.01700 2.46473 D37 0.34896 0.00239 0.00000 0.01102 0.01070 0.35966 D38 2.52110 0.00244 0.00000 -0.00288 -0.00282 2.51827 D39 0.34230 0.00061 0.00000 -0.01606 -0.01537 0.32693 D40 -1.79047 0.00264 0.00000 0.01282 0.01233 -1.77813 D41 0.47333 0.00357 0.00000 0.00972 0.00925 0.48258 D42 -1.70546 0.00173 0.00000 -0.00345 -0.00329 -1.70876 D43 2.44495 0.00376 0.00000 0.02543 0.02441 2.46936 D44 2.61901 -0.01039 0.00000 -0.02541 -0.02538 2.59363 D45 -1.59505 -0.01158 0.00000 -0.03199 -0.03187 -1.62692 D46 0.50584 -0.01134 0.00000 -0.02780 -0.02780 0.47804 D47 0.76570 0.00001 0.00000 -0.03464 -0.03458 0.73112 D48 2.83483 -0.00118 0.00000 -0.04122 -0.04107 2.79376 D49 -1.34747 -0.00095 0.00000 -0.03703 -0.03700 -1.38447 D50 -1.22398 0.00501 0.00000 0.00242 0.00245 -1.22154 D51 0.84514 0.00382 0.00000 -0.00417 -0.00404 0.84110 D52 2.94603 0.00406 0.00000 0.00002 0.00002 2.94606 D53 0.62265 0.00534 0.00000 0.00811 0.00769 0.63035 D54 2.45582 -0.00326 0.00000 -0.00497 -0.00512 2.45070 D55 -1.54749 0.00711 0.00000 0.03046 0.03010 -1.51739 D56 -1.51804 0.00798 0.00000 0.02613 0.02608 -1.49196 D57 0.31513 -0.00062 0.00000 0.01305 0.01326 0.32839 D58 2.59500 0.00975 0.00000 0.04848 0.04849 2.64349 D59 2.39596 -0.00313 0.00000 -0.04233 -0.04256 2.35340 D60 -2.05406 -0.01173 0.00000 -0.05541 -0.05537 -2.10943 D61 0.22582 -0.00135 0.00000 -0.01998 -0.02015 0.20567 D62 -1.64895 0.00281 0.00000 -0.00146 -0.00131 -1.65026 D63 1.52105 0.00445 0.00000 0.00155 0.00169 1.52274 D64 0.46700 -0.00774 0.00000 -0.03879 -0.03914 0.42786 D65 -2.64619 -0.00610 0.00000 -0.03578 -0.03613 -2.68232 D66 2.82455 0.00320 0.00000 0.03173 0.03180 2.85635 D67 -0.28864 0.00484 0.00000 0.03474 0.03481 -0.25383 D68 1.12203 -0.00072 0.00000 -0.02881 -0.02871 1.09331 D69 -2.02502 -0.00082 0.00000 -0.03178 -0.03157 -2.05659 D70 3.04810 -0.00169 0.00000 0.00489 0.00469 3.05278 D71 -0.09894 -0.00179 0.00000 0.00193 0.00183 -0.09712 D72 -0.86496 0.00796 0.00000 0.03642 0.03673 -0.82823 D73 2.27118 0.00787 0.00000 0.03346 0.03387 2.30505 D74 0.42267 -0.00184 0.00000 -0.01273 -0.01232 0.41034 D75 2.61518 -0.00073 0.00000 -0.00999 -0.00968 2.60551 D76 -1.57860 -0.00212 0.00000 -0.01517 -0.01500 -1.59360 D77 -1.64482 -0.00361 0.00000 -0.02161 -0.02135 -1.66617 D78 0.54769 -0.00249 0.00000 -0.01887 -0.01870 0.52900 D79 2.63709 -0.00389 0.00000 -0.02404 -0.02402 2.61307 D80 2.55836 -0.00364 0.00000 -0.01759 -0.01742 2.54094 D81 -1.53231 -0.00253 0.00000 -0.01485 -0.01477 -1.54708 D82 0.55709 -0.00393 0.00000 -0.02002 -0.02009 0.53699 D83 0.21844 -0.00485 0.00000 -0.03215 -0.03223 0.18620 D84 -2.89891 -0.00378 0.00000 -0.03032 -0.03048 -2.92939 D85 -0.07698 0.00415 0.00000 0.01913 0.01924 -0.05774 D86 3.05993 0.00413 0.00000 0.01667 0.01691 3.07684 Item Value Threshold Converged? Maximum Force 0.025499 0.000450 NO RMS Force 0.006403 0.000300 NO Maximum Displacement 0.229665 0.001800 NO RMS Displacement 0.052607 0.001200 NO Predicted change in Energy=-1.779770D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283475 1.004560 -0.142701 2 6 0 -0.919757 0.599124 0.016679 3 6 0 -1.484253 3.177035 0.298574 4 6 0 -2.594811 2.348635 0.105323 5 1 0 -3.049053 0.308553 -0.495699 6 1 0 -3.620508 2.723483 0.076899 7 6 0 0.351836 1.904215 -1.474835 8 1 0 1.337809 2.138228 -1.075517 9 6 0 -0.554077 2.963647 -1.689008 10 1 0 -0.246819 4.006829 -1.764435 11 1 0 -1.656502 4.253816 0.421974 12 1 0 -0.734700 -0.450786 -0.235039 13 6 0 -0.386490 2.678910 1.213050 14 1 0 0.566600 3.101649 0.825615 15 1 0 -0.547624 3.045255 2.248724 16 6 0 -0.314527 1.148253 1.260304 17 1 0 0.727931 0.820109 1.437772 18 1 0 -0.952551 0.770889 2.092321 19 6 0 0.229136 0.963866 -2.617327 20 6 0 -1.431601 2.495207 -2.826146 21 8 0 -2.421258 2.988152 -3.350385 22 8 0 0.939066 0.059497 -3.036010 23 8 0 -0.958375 1.265831 -3.330102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431609 0.000000 3 C 2.356507 2.654005 0.000000 4 C 1.401778 2.423726 1.398904 0.000000 5 H 1.093227 2.209268 3.362686 2.174741 0.000000 6 H 2.188739 3.436653 2.195093 1.092417 2.546825 7 C 3.086879 2.354745 2.852415 3.373001 3.882125 8 H 3.907563 2.942505 3.306249 4.111467 4.788367 9 C 3.036430 2.938377 2.204823 2.786119 3.833852 10 H 3.973865 3.903545 2.544760 3.429091 4.810349 11 H 3.357024 3.750177 1.097431 2.147185 4.283272 12 H 2.127267 1.095409 3.742681 3.378257 2.449647 13 C 2.870550 2.457882 1.513103 2.492554 3.953183 14 H 3.668561 3.020971 2.118833 3.328719 4.756070 15 H 3.591173 3.332276 2.167424 3.044737 4.612867 16 C 2.421946 1.488103 2.531628 2.823932 3.356527 17 H 3.405947 2.187056 3.427336 3.892612 4.273828 18 H 2.611758 2.082995 3.047913 3.022327 3.362577 19 C 3.526846 2.896718 4.041818 4.159937 3.959452 20 C 3.185686 3.455252 3.198677 3.157222 3.581703 21 O 3.773972 4.393072 3.772076 3.518667 3.965301 22 O 4.432736 3.614600 5.168265 5.253228 4.735008 23 O 3.461745 3.412760 4.134796 3.956328 3.649816 6 7 8 9 10 6 H 0.000000 7 C 4.342649 0.000000 8 H 5.124012 1.089202 0.000000 9 C 3.546704 1.410299 2.153351 0.000000 10 H 4.052069 2.205276 2.545059 1.090103 0.000000 11 H 2.513625 3.626559 3.960315 2.708528 2.613158 12 H 4.301300 2.874663 3.421212 3.715509 4.737870 13 C 3.428075 2.893095 2.916005 2.920805 3.263172 14 H 4.270299 2.602315 2.266550 2.756500 2.861706 15 H 3.776635 3.996986 3.927867 3.938583 4.137699 16 C 3.848546 2.914877 3.027594 3.471525 4.162342 17 H 4.937988 3.130497 2.902759 4.001881 4.621629 18 H 3.872021 3.963642 4.141324 4.389239 5.083692 19 C 5.017456 1.484789 2.232814 2.339726 3.195869 20 C 3.642952 2.314295 3.295720 1.510817 2.194525 21 O 3.640677 3.518900 4.475263 2.499428 2.877694 22 O 6.129987 2.486984 2.885073 3.532418 4.313311 23 O 4.562824 2.359281 3.334171 2.395669 3.235846 11 12 13 14 15 11 H 0.000000 12 H 4.838870 0.000000 13 C 2.172340 3.466007 0.000000 14 H 2.536256 3.929143 1.112292 0.000000 15 H 2.455045 4.292596 1.110313 1.808290 0.000000 16 C 3.485428 2.229243 1.533075 2.186571 2.151726 17 H 4.302059 2.559835 2.178893 2.367739 2.689974 18 H 3.926370 2.637528 2.175795 3.056926 2.315419 19 C 4.859706 2.933516 4.241715 4.066675 5.349204 20 C 3.700482 3.984769 4.176255 4.206654 5.180567 21 O 4.051845 4.937222 5.006081 5.136064 5.904557 22 O 6.023864 3.302624 5.164584 4.930068 6.249273 23 O 4.847011 3.546297 4.792085 4.792261 5.870125 16 17 18 19 20 16 C 0.000000 17 H 1.107200 0.000000 18 H 1.114329 1.804127 0.000000 19 C 3.919896 4.088189 4.859465 0.000000 20 C 4.445359 5.064635 5.233935 2.268624 0.000000 21 O 5.392773 6.127336 6.057756 3.414629 1.223619 22 O 4.605996 4.542888 5.512175 1.223593 3.405405 23 O 4.636831 5.076901 5.444968 1.417538 1.410419 21 22 23 21 O 0.000000 22 O 4.468515 0.000000 23 O 2.259829 2.267601 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079669 0.306248 1.541102 2 6 0 0.988152 -0.996257 0.954066 3 6 0 1.706611 1.019652 -0.615544 4 6 0 1.555677 1.349922 0.735408 5 1 0 0.742609 0.497298 2.563372 6 1 0 1.723993 2.356311 1.125569 7 6 0 -0.467494 -0.806760 -0.887132 8 1 0 -0.180942 -1.466641 -1.704937 9 6 0 -0.401503 0.586620 -1.094695 10 1 0 -0.371366 1.042769 -2.084313 11 1 0 2.003370 1.813465 -1.312787 12 1 0 0.567625 -1.756937 1.620731 13 6 0 2.379277 -0.294584 -0.946884 14 1 0 1.925919 -0.653345 -1.897121 15 1 0 3.468494 -0.145169 -1.102052 16 6 0 2.199834 -1.338901 0.161052 17 1 0 2.181836 -2.357262 -0.273125 18 1 0 3.051291 -1.272595 0.876841 19 6 0 -1.702623 -1.092732 -0.114297 20 6 0 -1.459389 1.161792 -0.182215 21 8 0 -1.765420 2.315329 0.087858 22 8 0 -2.339640 -2.116131 0.095572 23 8 0 -2.192701 0.122316 0.426902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2402378 0.7820586 0.6125745 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8203007384 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.262459874790E-02 A.U. after 15 cycles Convg = 0.7417D-08 -V/T = 0.9999 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 0.022092900 0.003826646 -0.000907594 2 6 -0.035681084 -0.000963360 0.004255558 3 6 -0.001955277 0.005016628 0.020548995 4 6 0.014331481 -0.018049199 -0.008222494 5 1 -0.000002178 -0.002008900 -0.004746533 6 1 -0.002241838 0.002552449 -0.006611469 7 6 -0.005926417 0.003135311 -0.005585292 8 1 0.002002352 -0.012650318 0.013146400 9 6 -0.002011678 -0.008049784 -0.004618643 10 1 -0.005049229 0.007177576 0.013672113 11 1 0.002288559 0.006306091 -0.009953179 12 1 0.012863158 -0.000096514 -0.007815176 13 6 -0.001710187 -0.008040955 -0.020314593 14 1 0.007810037 0.001354152 0.001711171 15 1 -0.003216077 0.005853581 0.004344353 16 6 0.004671102 0.019683679 -0.015759039 17 1 0.006071522 -0.002889344 -0.001414087 18 1 -0.000554950 -0.002228682 0.008929754 19 6 -0.004450233 -0.010832851 0.010874050 20 6 -0.013578984 0.004920829 0.007423482 21 8 0.007941383 -0.007902695 -0.000469472 22 8 -0.009832505 0.005108277 -0.000309526 23 8 0.006138143 0.008777384 0.001821222 ------------------------------------------------------------------- Cartesian Forces: Max 0.035681084 RMS 0.009593501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023495776 RMS 0.005238331 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08810 -0.00158 0.00218 0.00305 0.00671 Eigenvalues --- 0.00810 0.01007 0.01355 0.01476 0.01772 Eigenvalues --- 0.01778 0.02123 0.02448 0.02703 0.02786 Eigenvalues --- 0.02926 0.03103 0.03259 0.03418 0.03695 Eigenvalues --- 0.03746 0.03926 0.04036 0.04221 0.04488 Eigenvalues --- 0.04605 0.05880 0.06294 0.06621 0.07028 Eigenvalues --- 0.07861 0.08894 0.09659 0.09980 0.10257 Eigenvalues --- 0.11532 0.13484 0.14958 0.15811 0.18698 Eigenvalues --- 0.20168 0.21738 0.26144 0.27740 0.29987 Eigenvalues --- 0.31176 0.34724 0.35652 0.39064 0.39847 Eigenvalues --- 0.39889 0.40117 0.40266 0.40568 0.40664 Eigenvalues --- 0.41839 0.42672 0.44226 0.48095 0.49784 Eigenvalues --- 0.67607 0.94424 0.95536 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 R7 1 0.67756 0.57544 -0.12593 -0.10974 -0.09543 D6 R1 D3 D73 R2 1 -0.09369 -0.08399 -0.08332 0.07989 0.07895 RFO step: Lambda0=3.266180109D-03 Lambda=-4.22243112D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.06699284 RMS(Int)= 0.00211549 Iteration 2 RMS(Cart)= 0.00238556 RMS(Int)= 0.00091707 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00091707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70535 -0.02236 0.00000 -0.10180 -0.10266 2.60269 R2 2.64898 -0.00346 0.00000 0.00923 0.00941 2.65839 R3 2.06590 0.00281 0.00000 0.00787 0.00787 2.07376 R4 4.44982 -0.02350 0.00000 -0.13383 -0.13439 4.31543 R5 2.07002 0.00406 0.00000 0.00710 0.00710 2.07712 R6 2.81211 0.00297 0.00000 0.00699 0.00726 2.81936 R7 2.64354 0.00104 0.00000 -0.00447 -0.00336 2.64019 R8 4.16651 -0.02200 0.00000 0.13295 0.13283 4.29934 R9 2.07384 0.00471 0.00000 0.00326 0.00326 2.07710 R10 2.85935 -0.00818 0.00000 -0.01517 -0.01483 2.84452 R11 2.06437 0.00315 0.00000 0.00565 0.00565 2.07002 R12 2.05829 0.00391 0.00000 0.00164 0.00164 2.05993 R13 2.66508 0.00343 0.00000 -0.01212 -0.01251 2.65257 R14 2.80584 -0.00482 0.00000 -0.00161 -0.00177 2.80408 R15 2.06000 0.00450 0.00000 0.00129 0.00129 2.06128 R16 2.85503 -0.00419 0.00000 -0.01179 -0.01167 2.84336 R17 2.10193 0.00661 0.00000 0.01001 0.01001 2.11193 R18 2.09819 0.00645 0.00000 0.01141 0.01141 2.10960 R19 2.89709 -0.00184 0.00000 -0.00682 -0.00642 2.89067 R20 2.09230 0.00635 0.00000 0.00918 0.00918 2.10149 R21 2.10578 0.00774 0.00000 0.01181 0.01181 2.11758 R22 2.31226 -0.00937 0.00000 -0.00104 -0.00104 2.31121 R23 2.67876 -0.00550 0.00000 -0.00243 -0.00250 2.67625 R24 2.31230 -0.00941 0.00000 -0.00123 -0.00123 2.31107 R25 2.66530 -0.00723 0.00000 0.00208 0.00215 2.66745 A1 2.05264 0.00159 0.00000 0.01335 0.01196 2.06460 A2 2.12084 -0.00266 0.00000 0.00150 0.00210 2.12295 A3 2.10836 0.00103 0.00000 -0.01599 -0.01545 2.09291 A4 1.86181 -0.00136 0.00000 -0.01701 -0.01681 1.84500 A5 1.98973 0.00098 0.00000 0.03544 0.03472 2.02445 A6 1.95623 0.00561 0.00000 0.04427 0.04270 1.99892 A7 1.86966 -0.00245 0.00000 -0.05454 -0.05486 1.81480 A8 1.67619 -0.00823 0.00000 -0.02007 -0.01962 1.65657 A9 2.06805 0.00250 0.00000 -0.01084 -0.01334 2.05472 A10 1.72448 -0.00753 0.00000 -0.06202 -0.06092 1.66356 A11 2.06231 0.00455 0.00000 0.02834 0.02565 2.08796 A12 2.05387 0.00238 0.00000 0.02436 0.02074 2.07461 A13 1.83645 -0.00262 0.00000 -0.01016 -0.00934 1.82711 A14 1.77918 -0.00172 0.00000 -0.04403 -0.04413 1.73506 A15 1.94865 0.00123 0.00000 0.02641 0.02498 1.97363 A16 1.99975 0.00291 0.00000 0.01908 0.01959 2.01935 A17 2.13287 -0.00096 0.00000 -0.01142 -0.01178 2.12109 A18 2.14812 -0.00203 0.00000 -0.00930 -0.00973 2.13840 A19 1.95594 -0.00464 0.00000 -0.09886 -0.09947 1.85647 A20 1.73723 0.00160 0.00000 0.05416 0.05393 1.79116 A21 1.66267 -0.00648 0.00000 -0.03878 -0.03870 1.62397 A22 2.06662 0.00415 0.00000 0.04492 0.04572 2.11234 A23 2.08630 0.00349 0.00000 0.01653 0.01128 2.09757 A24 1.88160 -0.00102 0.00000 0.00374 0.00390 1.88550 A25 1.77910 -0.00152 0.00000 -0.02343 -0.02383 1.75527 A26 1.65958 -0.00530 0.00000 -0.05196 -0.05026 1.60933 A27 2.05271 -0.00084 0.00000 -0.01560 -0.01559 2.03711 A28 2.15116 0.00385 0.00000 0.03689 0.03459 2.18575 A29 1.82811 0.00039 0.00000 0.00955 0.00919 1.83729 A30 1.99144 0.00235 0.00000 0.02987 0.02761 2.01905 A31 1.86088 0.00136 0.00000 0.01302 0.01343 1.87431 A32 1.92819 -0.00090 0.00000 -0.01021 -0.01016 1.91803 A33 1.96208 -0.00144 0.00000 0.00026 -0.00053 1.96154 A34 1.90060 -0.00107 0.00000 -0.01343 -0.01352 1.88708 A35 1.92834 0.00071 0.00000 0.00149 0.00158 1.92993 A36 1.88335 0.00129 0.00000 0.00807 0.00838 1.89172 A37 1.90031 0.00236 0.00000 0.02045 0.02003 1.92034 A38 1.99053 -0.00067 0.00000 -0.01189 -0.01207 1.97846 A39 1.84020 -0.00009 0.00000 0.00191 0.00224 1.84243 A40 1.92308 0.00015 0.00000 0.00433 0.00496 1.92804 A41 1.91161 -0.00150 0.00000 -0.00976 -0.01018 1.90143 A42 1.89551 -0.00036 0.00000 -0.00571 -0.00580 1.88971 A43 2.32326 0.00738 0.00000 0.01237 0.01259 2.33585 A44 1.89782 -0.00153 0.00000 -0.00263 -0.00312 1.89469 A45 2.06172 -0.00586 0.00000 -0.00991 -0.00966 2.05206 A46 2.30141 0.00819 0.00000 0.01930 0.01928 2.32070 A47 1.92230 -0.00255 0.00000 -0.00678 -0.00678 1.91552 A48 2.05944 -0.00564 0.00000 -0.01246 -0.01247 2.04697 A49 1.86198 0.00560 0.00000 0.00692 0.00667 1.86865 D1 -1.03636 -0.00013 0.00000 -0.04176 -0.04148 -1.07784 D2 -3.09626 0.00325 0.00000 0.01658 0.01819 -3.07807 D3 0.77683 -0.00800 0.00000 -0.05519 -0.05571 0.72112 D4 2.04997 -0.00099 0.00000 -0.06571 -0.06567 1.98430 D5 -0.00992 0.00239 0.00000 -0.00737 -0.00601 -0.01593 D6 -2.42002 -0.00886 0.00000 -0.07914 -0.07990 -2.49992 D7 0.15133 -0.00055 0.00000 -0.02105 -0.02065 0.13068 D8 -3.06305 -0.00187 0.00000 -0.04587 -0.04558 -3.10863 D9 -2.93542 0.00042 0.00000 0.00215 0.00255 -2.93287 D10 0.13338 -0.00089 0.00000 -0.02267 -0.02238 0.11100 D11 2.54511 0.00540 0.00000 0.08616 0.08325 2.62835 D12 0.34492 0.00180 0.00000 0.04861 0.04856 0.39348 D13 -1.55890 0.00396 0.00000 0.04448 0.04573 -1.51317 D14 -1.60086 0.00444 0.00000 0.08857 0.08630 -1.51456 D15 2.48213 0.00085 0.00000 0.05102 0.05161 2.53375 D16 0.57832 0.00300 0.00000 0.04689 0.04878 0.62710 D17 0.53387 0.00285 0.00000 0.05059 0.04900 0.58287 D18 -1.66632 -0.00075 0.00000 0.01305 0.01431 -1.65200 D19 2.71305 0.00141 0.00000 0.00892 0.01148 2.72453 D20 -1.02844 0.00606 0.00000 0.06118 0.06197 -0.96647 D21 3.09927 0.00453 0.00000 0.04835 0.04883 -3.13509 D22 1.02136 0.00541 0.00000 0.06081 0.06120 1.08256 D23 0.90450 0.00214 0.00000 0.04457 0.04459 0.94910 D24 -1.25097 0.00062 0.00000 0.03174 0.03145 -1.21952 D25 2.95431 0.00149 0.00000 0.04420 0.04382 2.99813 D26 2.88060 -0.00514 0.00000 -0.03687 -0.03590 2.84470 D27 0.72512 -0.00666 0.00000 -0.04970 -0.04904 0.67609 D28 -1.35279 -0.00579 0.00000 -0.03723 -0.03667 -1.38945 D29 1.09746 0.00180 0.00000 0.00439 0.00419 1.10165 D30 -1.97062 0.00308 0.00000 0.02953 0.02947 -1.94115 D31 3.06268 -0.00442 0.00000 -0.03669 -0.03710 3.02558 D32 -0.00540 -0.00314 0.00000 -0.01155 -0.01182 -0.01722 D33 -0.79658 0.00758 0.00000 0.08556 0.08629 -0.71029 D34 2.41852 0.00886 0.00000 0.11070 0.11157 2.53009 D35 -1.62711 0.00407 0.00000 0.06953 0.06863 -1.55848 D36 2.46473 0.00212 0.00000 0.05352 0.05252 2.51725 D37 0.35966 0.00315 0.00000 0.05838 0.05746 0.41712 D38 2.51827 0.00319 0.00000 0.06822 0.06792 2.58619 D39 0.32693 0.00124 0.00000 0.05221 0.05181 0.37874 D40 -1.77813 0.00227 0.00000 0.05707 0.05674 -1.72139 D41 0.48258 0.00352 0.00000 0.06099 0.06130 0.54388 D42 -1.70876 0.00158 0.00000 0.04499 0.04519 -1.66357 D43 2.46936 0.00260 0.00000 0.04985 0.05013 2.51949 D44 2.59363 -0.00857 0.00000 -0.06351 -0.06376 2.52987 D45 -1.62692 -0.00954 0.00000 -0.07748 -0.07764 -1.70456 D46 0.47804 -0.00949 0.00000 -0.07415 -0.07442 0.40362 D47 0.73112 0.00055 0.00000 0.02804 0.02803 0.75915 D48 2.79376 -0.00042 0.00000 0.01407 0.01415 2.80791 D49 -1.38447 -0.00037 0.00000 0.01740 0.01737 -1.36710 D50 -1.22154 0.00395 0.00000 0.05199 0.05235 -1.16918 D51 0.84110 0.00298 0.00000 0.03803 0.03847 0.87957 D52 2.94606 0.00303 0.00000 0.04136 0.04169 2.98775 D53 0.63035 0.00394 0.00000 -0.02843 -0.02883 0.60152 D54 2.45070 -0.00236 0.00000 -0.09661 -0.09763 2.35307 D55 -1.51739 0.00540 0.00000 -0.00446 -0.00464 -1.52203 D56 -1.49196 0.00638 0.00000 0.03178 0.03140 -1.46055 D57 0.32839 0.00008 0.00000 -0.03640 -0.03739 0.29099 D58 2.64349 0.00784 0.00000 0.05574 0.05559 2.69908 D59 2.35340 -0.00268 0.00000 -0.05022 -0.05052 2.30289 D60 -2.10943 -0.00898 0.00000 -0.11841 -0.11932 -2.22875 D61 0.20567 -0.00122 0.00000 -0.02626 -0.02634 0.17934 D62 -1.65026 0.00242 0.00000 0.08019 0.08014 -1.57012 D63 1.52274 0.00339 0.00000 0.08761 0.08731 1.61006 D64 0.42786 -0.00632 0.00000 -0.06097 -0.06168 0.36618 D65 -2.68232 -0.00535 0.00000 -0.05356 -0.05451 -2.73683 D66 2.85635 0.00314 0.00000 0.03552 0.03580 2.89214 D67 -0.25383 0.00411 0.00000 0.04293 0.04297 -0.21086 D68 1.09331 0.00045 0.00000 0.02447 0.02484 1.11815 D69 -2.05659 0.00055 0.00000 0.03394 0.03436 -2.02223 D70 3.05278 -0.00158 0.00000 -0.00579 -0.00597 3.04681 D71 -0.09712 -0.00148 0.00000 0.00369 0.00355 -0.09357 D72 -0.82823 0.00627 0.00000 0.08149 0.08146 -0.74677 D73 2.30505 0.00637 0.00000 0.09096 0.09098 2.39603 D74 0.41034 -0.00190 0.00000 -0.01584 -0.01566 0.39469 D75 2.60551 -0.00099 0.00000 -0.01363 -0.01332 2.59219 D76 -1.59360 -0.00227 0.00000 -0.02406 -0.02373 -1.61733 D77 -1.66617 -0.00316 0.00000 -0.03350 -0.03344 -1.69960 D78 0.52900 -0.00225 0.00000 -0.03128 -0.03110 0.49790 D79 2.61307 -0.00353 0.00000 -0.04171 -0.04150 2.57156 D80 2.54094 -0.00306 0.00000 -0.02295 -0.02301 2.51793 D81 -1.54708 -0.00215 0.00000 -0.02074 -0.02067 -1.56776 D82 0.53699 -0.00343 0.00000 -0.03116 -0.03108 0.50591 D83 0.18620 -0.00416 0.00000 -0.03897 -0.03925 0.14695 D84 -2.92939 -0.00362 0.00000 -0.03327 -0.03386 -2.96325 D85 -0.05774 0.00366 0.00000 0.02157 0.02190 -0.03584 D86 3.07684 0.00382 0.00000 0.02972 0.02991 3.10675 Item Value Threshold Converged? Maximum Force 0.023496 0.000450 NO RMS Force 0.005238 0.000300 NO Maximum Displacement 0.323030 0.001800 NO RMS Displacement 0.067122 0.001200 NO Predicted change in Energy=-2.139300D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.221427 0.984518 -0.184962 2 6 0 -0.909155 0.612501 0.005981 3 6 0 -1.521900 3.189175 0.349589 4 6 0 -2.580313 2.319900 0.073748 5 1 0 -2.962427 0.289086 -0.599154 6 1 0 -3.614406 2.665730 -0.031015 7 6 0 0.310855 1.878882 -1.451008 8 1 0 1.290785 2.015252 -0.993412 9 6 0 -0.535168 2.973371 -1.689021 10 1 0 -0.224556 4.018970 -1.696254 11 1 0 -1.715924 4.266150 0.452654 12 1 0 -0.657295 -0.422202 -0.266262 13 6 0 -0.393664 2.706748 1.221451 14 1 0 0.547506 3.170881 0.837027 15 1 0 -0.548946 3.054656 2.270777 16 6 0 -0.275988 1.181633 1.231167 17 1 0 0.784621 0.874264 1.362721 18 1 0 -0.868511 0.776522 2.091687 19 6 0 0.134663 0.911900 -2.562639 20 6 0 -1.421705 2.548573 -2.828122 21 8 0 -2.382160 3.070701 -3.376350 22 8 0 0.768126 -0.060973 -2.947443 23 8 0 -1.007016 1.288721 -3.311127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377286 0.000000 3 C 2.373941 2.670726 0.000000 4 C 1.406760 2.390100 1.397128 0.000000 5 H 1.097389 2.164882 3.374278 2.173250 0.000000 6 H 2.188735 3.396396 2.190305 1.095409 2.529090 7 C 2.969043 2.283630 2.884096 3.298217 3.737310 8 H 3.748552 2.793964 3.330608 4.027039 4.607049 9 C 3.010182 2.930291 2.275114 2.777949 3.779521 10 H 3.934386 3.869149 2.560691 3.401373 4.755166 11 H 3.381005 3.768229 1.099155 2.163014 4.298501 12 H 2.105228 1.099163 3.764155 3.366412 2.435238 13 C 2.878331 2.475675 1.505256 2.499662 3.969664 14 H 3.673096 3.059053 2.126116 3.330168 4.763086 15 H 3.621232 3.350101 2.157707 3.081113 4.659375 16 C 2.414335 1.491943 2.521845 2.818721 3.371005 17 H 3.382870 2.185896 3.421299 3.882538 4.269867 18 H 2.656460 2.092540 3.046756 3.063391 3.444229 19 C 3.348101 2.788728 4.051081 4.037833 3.719561 20 C 3.173660 3.470335 3.243186 3.132972 3.528088 21 O 3.816143 4.433132 3.825795 3.536403 3.973274 22 O 4.202592 3.462593 5.165084 5.099823 4.421993 23 O 3.367527 3.386748 4.156643 3.872464 3.489656 6 7 8 9 10 6 H 0.000000 7 C 4.247727 0.000000 8 H 5.040856 1.090070 0.000000 9 C 3.510745 1.403677 2.176228 0.000000 10 H 4.011903 2.219636 2.608664 1.090784 0.000000 11 H 2.529727 3.664807 4.024667 2.766267 2.627372 12 H 4.281959 2.763318 3.203896 3.683622 4.685739 13 C 3.455941 2.885090 2.867255 2.926082 3.203674 14 H 4.281376 2.638251 2.288766 2.755378 2.780800 15 H 3.853123 3.996672 3.888432 3.960656 4.095421 16 C 3.865318 2.832774 2.845778 3.435840 4.077122 17 H 4.950080 3.025026 2.666349 3.932075 4.501660 18 H 3.951571 3.893173 3.964196 4.385318 5.027589 19 C 4.851861 1.483854 2.239750 2.336995 3.245543 20 C 3.556047 2.312291 3.317859 1.504644 2.208248 21 O 3.587994 3.518480 4.503653 2.503585 2.894338 22 O 5.928494 2.492278 2.898640 3.534040 4.381418 23 O 4.410643 2.354807 3.343582 2.385774 3.267158 11 12 13 14 15 11 H 0.000000 12 H 4.859854 0.000000 13 C 2.184298 3.474639 0.000000 14 H 2.543712 3.947029 1.117588 0.000000 15 H 2.476919 4.305444 1.116351 1.808689 0.000000 16 C 3.491954 2.227101 1.529678 2.188743 2.159516 17 H 4.311129 2.532495 2.183188 2.367916 2.712393 18 H 3.947410 2.653578 2.169922 3.051595 2.307398 19 C 4.875209 2.771349 4.221368 4.102580 5.331101 20 C 3.714852 3.996618 4.181020 4.206943 5.197750 21 O 4.066232 4.984795 5.022584 5.132789 5.937254 22 O 6.037810 3.057947 5.137091 4.981542 6.218652 23 O 4.851153 3.510095 4.788660 4.813133 5.872479 16 17 18 19 20 16 C 0.000000 17 H 1.112058 0.000000 18 H 1.120577 1.809362 0.000000 19 C 3.825488 3.978984 4.763134 0.000000 20 C 4.433849 5.023380 5.258394 2.274084 0.000000 21 O 5.406825 6.108325 6.119953 3.414227 1.222967 22 O 4.482748 4.410493 5.364029 1.223041 3.408713 23 O 4.601990 5.022608 5.428806 1.416213 1.411555 21 22 23 21 O 0.000000 22 O 4.462695 0.000000 23 O 2.251828 2.259440 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 0.962596 0.171596 1.550931 2 6 0 0.975843 -1.033906 0.884969 3 6 0 1.733756 1.134690 -0.477211 4 6 0 1.438731 1.310928 0.876993 5 1 0 0.525944 0.270960 2.552791 6 1 0 1.480739 2.290085 1.366286 7 6 0 -0.396443 -0.758631 -0.919475 8 1 0 -0.017880 -1.421880 -1.697321 9 6 0 -0.398197 0.634157 -1.093966 10 1 0 -0.287497 1.148829 -2.049302 11 1 0 2.004764 2.004561 -1.092045 12 1 0 0.538613 -1.886552 1.423471 13 6 0 2.419856 -0.132408 -0.912555 14 1 0 2.018138 -0.400454 -1.920412 15 1 0 3.517525 0.044891 -1.012193 16 6 0 2.204202 -1.280581 0.074920 17 1 0 2.191523 -2.255800 -0.459366 18 1 0 3.050880 -1.293049 0.808864 19 6 0 -1.611488 -1.126826 -0.151412 20 6 0 -1.497739 1.143843 -0.202238 21 8 0 -1.874959 2.268185 0.096439 22 8 0 -2.186661 -2.183523 0.068579 23 8 0 -2.189561 0.055494 0.371667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2445500 0.7993646 0.6212195 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4932609703 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.213507710079E-01 A.U. after 16 cycles Convg = 0.2842D-08 -V/T = 0.9995 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 -0.016529310 0.006283384 -0.006303990 2 6 0.003928126 -0.019559730 0.016109932 3 6 -0.015553943 -0.004822740 0.020612254 4 6 0.016975743 0.005036690 -0.002574493 5 1 -0.000595873 -0.000309578 -0.004714177 6 1 -0.000265747 0.001879336 -0.005751554 7 6 0.000475397 0.013382983 -0.010481220 8 1 -0.000797612 -0.009947409 0.010681349 9 6 0.007722179 -0.010341498 -0.010913542 10 1 -0.005898219 0.004016033 0.014013545 11 1 0.001621474 0.003089759 -0.008277082 12 1 0.011017488 0.000627727 -0.005390331 13 6 0.000364898 -0.004325749 -0.017277883 14 1 0.004583943 0.000467139 0.001827743 15 1 -0.002497537 0.003591778 0.001817945 16 6 0.004164265 0.014745632 -0.009766378 17 1 0.003221290 -0.001313059 -0.001767136 18 1 0.001416803 -0.001604687 0.005134703 19 6 -0.006387238 -0.009450414 0.005652113 20 6 -0.011974191 0.002928556 0.005001065 21 8 0.007086845 -0.005891104 0.000398059 22 8 -0.007478317 0.005403065 0.000539746 23 8 0.005399537 0.006113887 0.001429332 ------------------------------------------------------------------- Cartesian Forces: Max 0.020612254 RMS 0.008223100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016437449 RMS 0.003817323 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 --- -0.09283 -0.00417 0.00211 0.00312 0.00672 Eigenvalues --- 0.00823 0.01004 0.01431 0.01473 0.01767 Eigenvalues --- 0.01816 0.02167 0.02477 0.02665 0.02774 Eigenvalues --- 0.02842 0.03100 0.03307 0.03397 0.03679 Eigenvalues --- 0.03735 0.03906 0.03987 0.04207 0.04420 Eigenvalues --- 0.04538 0.05959 0.06341 0.06620 0.07022 Eigenvalues --- 0.07905 0.08863 0.09701 0.10013 0.10230 Eigenvalues --- 0.11524 0.13457 0.14929 0.15807 0.18920 Eigenvalues --- 0.20160 0.22219 0.27321 0.28042 0.30211 Eigenvalues --- 0.31169 0.35053 0.35645 0.39047 0.39840 Eigenvalues --- 0.39888 0.40119 0.40264 0.40569 0.40664 Eigenvalues --- 0.42056 0.42652 0.44247 0.48049 0.49719 Eigenvalues --- 0.67650 0.94421 0.95545 Eigenvectors required to have negative eigenvalues: R4 R8 D60 R13 D6 1 0.63152 0.59769 -0.13599 -0.12928 -0.10827 D34 R7 D73 D54 D3 1 0.10081 -0.10068 0.09917 -0.09688 -0.09078 RFO step: Lambda0=2.819035640D-06 Lambda=-3.10868741D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.07757261 RMS(Int)= 0.00236748 Iteration 2 RMS(Cart)= 0.00280917 RMS(Int)= 0.00091817 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00091817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60269 0.01644 0.00000 0.10077 0.10013 2.70282 R2 2.65839 0.00327 0.00000 -0.00770 -0.00782 2.65057 R3 2.07376 0.00238 0.00000 0.00006 0.00006 2.07382 R4 4.31543 -0.01045 0.00000 -0.18701 -0.18729 4.12814 R5 2.07712 0.00327 0.00000 -0.00002 -0.00002 2.07709 R6 2.81936 0.00135 0.00000 -0.00700 -0.00605 2.81331 R7 2.64019 -0.00907 0.00000 -0.01836 -0.01787 2.62232 R8 4.29934 -0.01005 0.00000 0.00556 0.00491 4.30425 R9 2.07710 0.00197 0.00000 0.00242 0.00242 2.07952 R10 2.84452 -0.00377 0.00000 -0.02893 -0.02914 2.81538 R11 2.07002 0.00139 0.00000 0.00509 0.00509 2.07511 R12 2.05993 0.00252 0.00000 0.00067 0.00067 2.06060 R13 2.65257 -0.00213 0.00000 0.00126 0.00094 2.65350 R14 2.80408 -0.00149 0.00000 0.00336 0.00341 2.80749 R15 2.06128 0.00208 0.00000 0.00007 0.00007 2.06136 R16 2.84336 -0.00252 0.00000 -0.01792 -0.01808 2.82528 R17 2.11193 0.00343 0.00000 0.00710 0.00710 2.11903 R18 2.10960 0.00318 0.00000 0.00876 0.00876 2.11836 R19 2.89067 -0.00012 0.00000 -0.00205 -0.00105 2.88962 R20 2.10149 0.00323 0.00000 0.00722 0.00722 2.10871 R21 2.11758 0.00377 0.00000 0.00658 0.00658 2.12417 R22 2.31121 -0.00834 0.00000 -0.00496 -0.00496 2.30625 R23 2.67625 -0.00491 0.00000 -0.01028 -0.01005 2.66621 R24 2.31107 -0.00826 0.00000 -0.00475 -0.00475 2.30633 R25 2.66745 -0.00575 0.00000 -0.00621 -0.00609 2.66136 A1 2.06460 -0.00505 0.00000 -0.01152 -0.01254 2.05207 A2 2.12295 0.00235 0.00000 -0.00698 -0.00677 2.11618 A3 2.09291 0.00257 0.00000 0.01579 0.01590 2.10880 A4 1.84500 -0.00402 0.00000 -0.02414 -0.02408 1.82092 A5 2.02445 0.00303 0.00000 0.02355 0.02262 2.04707 A6 1.99892 0.00250 0.00000 0.00407 0.00291 2.00183 A7 1.81480 -0.00130 0.00000 -0.03705 -0.03623 1.77856 A8 1.65657 -0.00558 0.00000 -0.00702 -0.00736 1.64921 A9 2.05472 0.00151 0.00000 0.01727 0.01681 2.07153 A10 1.66356 -0.00221 0.00000 -0.02467 -0.02398 1.63958 A11 2.08796 -0.00069 0.00000 0.01031 0.00791 2.09588 A12 2.07461 0.00472 0.00000 0.02974 0.02788 2.10249 A13 1.82711 -0.00168 0.00000 -0.02739 -0.02628 1.80084 A14 1.73506 -0.00522 0.00000 -0.05053 -0.05123 1.68383 A15 1.97363 0.00118 0.00000 0.01784 0.01622 1.98985 A16 2.01935 0.00485 0.00000 0.02599 0.02621 2.04556 A17 2.12109 -0.00191 0.00000 -0.01073 -0.01093 2.11016 A18 2.13840 -0.00303 0.00000 -0.01664 -0.01681 2.12159 A19 1.85647 -0.00564 0.00000 -0.12053 -0.12128 1.73520 A20 1.79116 0.00257 0.00000 0.06426 0.06322 1.85438 A21 1.62397 -0.00421 0.00000 -0.01964 -0.01760 1.60638 A22 2.11234 0.00289 0.00000 0.04431 0.04574 2.15808 A23 2.09757 0.00278 0.00000 0.01384 0.00929 2.10686 A24 1.88550 -0.00105 0.00000 -0.00514 -0.00581 1.87969 A25 1.75527 0.00121 0.00000 0.00381 0.00292 1.75819 A26 1.60933 -0.00500 0.00000 -0.06224 -0.06009 1.54924 A27 2.03711 -0.00253 0.00000 -0.03033 -0.03102 2.00609 A28 2.18575 0.00123 0.00000 0.02166 0.01940 2.20516 A29 1.83729 0.00096 0.00000 0.01089 0.01135 1.84864 A30 2.01905 0.00243 0.00000 0.03282 0.03008 2.04912 A31 1.87431 0.00066 0.00000 0.01438 0.01424 1.88856 A32 1.91803 -0.00272 0.00000 -0.01594 -0.01548 1.90255 A33 1.96154 0.00299 0.00000 0.01725 0.01664 1.97818 A34 1.88708 -0.00013 0.00000 -0.01288 -0.01293 1.87416 A35 1.92993 -0.00134 0.00000 -0.00868 -0.00887 1.92106 A36 1.89172 0.00040 0.00000 0.00445 0.00481 1.89654 A37 1.92034 -0.00001 0.00000 0.01297 0.01312 1.93346 A38 1.97846 -0.00082 0.00000 -0.01249 -0.01221 1.96625 A39 1.84243 0.00116 0.00000 0.00940 0.00898 1.85142 A40 1.92804 0.00147 0.00000 -0.00295 -0.00337 1.92467 A41 1.90143 -0.00126 0.00000 -0.00015 0.00007 1.90150 A42 1.88971 -0.00063 0.00000 -0.00627 -0.00622 1.88350 A43 2.33585 0.00470 0.00000 0.01432 0.01444 2.35029 A44 1.89469 -0.00075 0.00000 -0.00078 -0.00103 1.89366 A45 2.05206 -0.00397 0.00000 -0.01349 -0.01335 2.03871 A46 2.32070 0.00522 0.00000 0.02034 0.02058 2.34127 A47 1.91552 -0.00155 0.00000 -0.00536 -0.00583 1.90968 A48 2.04697 -0.00367 0.00000 -0.01498 -0.01474 2.03223 A49 1.86865 0.00296 0.00000 0.01013 0.01001 1.87865 D1 -1.07784 0.00128 0.00000 -0.00652 -0.00610 -1.08395 D2 -3.07807 0.00394 0.00000 0.04268 0.04286 -3.03521 D3 0.72112 -0.00639 0.00000 -0.02600 -0.02630 0.69482 D4 1.98430 -0.00062 0.00000 -0.04509 -0.04454 1.93976 D5 -0.01593 0.00203 0.00000 0.00411 0.00442 -0.01150 D6 -2.49992 -0.00829 0.00000 -0.06457 -0.06473 -2.56466 D7 0.13068 -0.00099 0.00000 -0.04337 -0.04315 0.08754 D8 -3.10863 -0.00217 0.00000 -0.05972 -0.06000 3.11455 D9 -2.93287 0.00089 0.00000 -0.00444 -0.00383 -2.93670 D10 0.11100 -0.00030 0.00000 -0.02079 -0.02068 0.09032 D11 2.62835 0.00250 0.00000 0.09301 0.09018 2.71853 D12 0.39348 0.00064 0.00000 0.06827 0.06833 0.46181 D13 -1.51317 0.00245 0.00000 0.06997 0.07082 -1.44235 D14 -1.51456 0.00341 0.00000 0.09015 0.08812 -1.42645 D15 2.53375 0.00155 0.00000 0.06542 0.06627 2.60002 D16 0.62710 0.00336 0.00000 0.06711 0.06876 0.69586 D17 0.58287 0.00281 0.00000 0.09702 0.09515 0.67802 D18 -1.65200 0.00095 0.00000 0.07228 0.07330 -1.57870 D19 2.72453 0.00276 0.00000 0.07398 0.07579 2.80032 D20 -0.96647 0.00777 0.00000 0.05433 0.05393 -0.91255 D21 -3.13509 0.00645 0.00000 0.05740 0.05732 -3.07777 D22 1.08256 0.00693 0.00000 0.06589 0.06589 1.14845 D23 0.94910 0.00100 0.00000 0.02451 0.02373 0.97283 D24 -1.21952 -0.00032 0.00000 0.02758 0.02713 -1.19239 D25 2.99813 0.00016 0.00000 0.03607 0.03570 3.03383 D26 2.84470 -0.00335 0.00000 -0.01798 -0.01846 2.82624 D27 0.67609 -0.00468 0.00000 -0.01491 -0.01506 0.66102 D28 -1.38945 -0.00420 0.00000 -0.00642 -0.00649 -1.39594 D29 1.10165 0.00052 0.00000 0.01215 0.01060 1.11225 D30 -1.94115 0.00165 0.00000 0.02828 0.02718 -1.91397 D31 3.02558 -0.00311 0.00000 -0.03310 -0.03359 2.99199 D32 -0.01722 -0.00198 0.00000 -0.01697 -0.01700 -0.03423 D33 -0.71029 0.00682 0.00000 0.07871 0.07920 -0.63109 D34 2.53009 0.00795 0.00000 0.09484 0.09579 2.62588 D35 -1.55848 -0.00116 0.00000 0.07600 0.07478 -1.48370 D36 2.51725 -0.00136 0.00000 0.06911 0.06884 2.58609 D37 0.41712 -0.00031 0.00000 0.07871 0.07720 0.49432 D38 2.58619 0.00086 0.00000 0.08170 0.08130 2.66749 D39 0.37874 0.00066 0.00000 0.07482 0.07536 0.45410 D40 -1.72139 0.00171 0.00000 0.08441 0.08372 -1.63767 D41 0.54388 0.00210 0.00000 0.09029 0.08921 0.63310 D42 -1.66357 0.00190 0.00000 0.08341 0.08328 -1.58029 D43 2.51949 0.00295 0.00000 0.09300 0.09164 2.61112 D44 2.52987 -0.00465 0.00000 -0.03670 -0.03763 2.49225 D45 -1.70456 -0.00590 0.00000 -0.05248 -0.05339 -1.75795 D46 0.40362 -0.00529 0.00000 -0.04640 -0.04710 0.35652 D47 0.75915 -0.00026 0.00000 0.01408 0.01475 0.77390 D48 2.80791 -0.00151 0.00000 -0.00170 -0.00102 2.80688 D49 -1.36710 -0.00090 0.00000 0.00438 0.00527 -1.36183 D50 -1.16918 0.00395 0.00000 0.06536 0.06573 -1.10346 D51 0.87957 0.00271 0.00000 0.04958 0.04996 0.92953 D52 2.98775 0.00332 0.00000 0.05567 0.05625 3.04400 D53 0.60152 0.00069 0.00000 -0.06111 -0.06355 0.53797 D54 2.35307 -0.00433 0.00000 -0.13008 -0.13178 2.22129 D55 -1.52203 0.00259 0.00000 -0.03342 -0.03485 -1.55688 D56 -1.46055 0.00431 0.00000 0.01869 0.01755 -1.44300 D57 0.29099 -0.00071 0.00000 -0.05028 -0.05068 0.24032 D58 2.69908 0.00620 0.00000 0.04638 0.04626 2.74534 D59 2.30289 -0.00324 0.00000 -0.06082 -0.06184 2.24105 D60 -2.22875 -0.00826 0.00000 -0.12979 -0.13007 -2.35882 D61 0.17934 -0.00134 0.00000 -0.03313 -0.03314 0.14620 D62 -1.57012 0.00326 0.00000 0.10865 0.10834 -1.46179 D63 1.61006 0.00415 0.00000 0.10730 0.10683 1.71688 D64 0.36618 -0.00538 0.00000 -0.04356 -0.04392 0.32226 D65 -2.73683 -0.00449 0.00000 -0.04491 -0.04543 -2.78226 D66 2.89214 0.00215 0.00000 0.04807 0.04827 2.94041 D67 -0.21086 0.00304 0.00000 0.04672 0.04676 -0.16411 D68 1.11815 -0.00113 0.00000 0.01453 0.01532 1.13347 D69 -2.02223 -0.00155 0.00000 0.01337 0.01451 -2.00772 D70 3.04681 -0.00025 0.00000 0.01158 0.01107 3.05789 D71 -0.09357 -0.00067 0.00000 0.01042 0.01027 -0.08330 D72 -0.74677 0.00538 0.00000 0.09309 0.09343 -0.65334 D73 2.39603 0.00496 0.00000 0.09192 0.09262 2.48866 D74 0.39469 -0.00005 0.00000 -0.00274 -0.00341 0.39127 D75 2.59219 -0.00005 0.00000 -0.01156 -0.01210 2.58008 D76 -1.61733 -0.00072 0.00000 -0.02108 -0.02164 -1.63897 D77 -1.69960 -0.00197 0.00000 -0.02661 -0.02669 -1.72629 D78 0.49790 -0.00197 0.00000 -0.03543 -0.03538 0.46251 D79 2.57156 -0.00264 0.00000 -0.04495 -0.04492 2.52664 D80 2.51793 -0.00128 0.00000 -0.00862 -0.00880 2.50913 D81 -1.56776 -0.00127 0.00000 -0.01743 -0.01749 -1.58525 D82 0.50591 -0.00194 0.00000 -0.02696 -0.02703 0.47888 D83 0.14695 -0.00305 0.00000 -0.03717 -0.03766 0.10928 D84 -2.96325 -0.00253 0.00000 -0.03892 -0.03952 -3.00276 D85 -0.03584 0.00226 0.00000 0.01676 0.01723 -0.01861 D86 3.10675 0.00191 0.00000 0.01577 0.01655 3.12330 Item Value Threshold Converged? Maximum Force 0.016437 0.000450 NO RMS Force 0.003817 0.000300 NO Maximum Displacement 0.397480 0.001800 NO RMS Displacement 0.077694 0.001200 NO Predicted change in Energy=-1.895996D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207329 0.957049 -0.217254 2 6 0 -0.840322 0.599522 0.004420 3 6 0 -1.565908 3.177771 0.356716 4 6 0 -2.577693 2.288151 0.024300 5 1 0 -2.915255 0.249059 -0.666610 6 1 0 -3.606834 2.628096 -0.152137 7 6 0 0.276998 1.828964 -1.414099 8 1 0 1.241940 1.854334 -0.906888 9 6 0 -0.508335 2.968888 -1.649744 10 1 0 -0.184600 4.006731 -1.560459 11 1 0 -1.777425 4.255958 0.417822 12 1 0 -0.531903 -0.415502 -0.283216 13 6 0 -0.418423 2.736477 1.198234 14 1 0 0.508347 3.241659 0.819687 15 1 0 -0.582944 3.084016 2.251211 16 6 0 -0.222488 1.219995 1.208430 17 1 0 0.860153 0.970667 1.312885 18 1 0 -0.763809 0.787970 2.093777 19 6 0 0.027145 0.871424 -2.522191 20 6 0 -1.399543 2.622454 -2.799084 21 8 0 -2.315893 3.194777 -3.366764 22 8 0 0.557788 -0.160514 -2.900259 23 8 0 -1.057673 1.347011 -3.288749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430270 0.000000 3 C 2.381695 2.701473 0.000000 4 C 1.402623 2.422875 1.387673 0.000000 5 H 1.097420 2.208722 3.383089 2.179266 0.000000 6 H 2.180654 3.434125 2.174041 1.098100 2.530372 7 C 2.892153 2.184520 2.889873 3.229412 3.639412 8 H 3.630175 2.596315 3.351446 3.955365 4.462838 9 C 2.997683 2.908671 2.277712 2.747375 3.762617 10 H 3.898229 3.806296 2.504146 3.345426 4.730279 11 H 3.386878 3.797182 1.100436 2.160452 4.304171 12 H 2.166864 1.099150 3.793454 3.404345 2.503798 13 C 2.893122 2.483901 1.489837 2.498313 3.987363 14 H 3.697241 3.076436 2.126254 3.326479 4.783910 15 H 3.640870 3.359617 2.136380 3.093793 4.689385 16 C 2.457907 1.488739 2.522515 2.844312 3.421913 17 H 3.427966 2.177485 3.416334 3.900641 4.323520 18 H 2.730055 2.099233 3.061355 3.134239 3.541028 19 C 3.211377 2.685181 4.018105 3.908570 3.533871 20 C 3.176781 3.502088 3.208603 3.077547 3.532398 21 O 3.865052 4.503059 3.798298 3.519918 4.040708 22 O 4.011650 3.312028 5.124658 4.937636 4.149575 23 O 3.302705 3.383924 4.110888 3.764638 3.395839 6 7 8 9 10 6 H 0.000000 7 C 4.161167 0.000000 8 H 4.967793 1.090422 0.000000 9 C 3.458275 1.404173 2.203980 0.000000 10 H 3.949138 2.230955 2.663641 1.090823 0.000000 11 H 2.514264 3.669725 4.079120 2.746264 2.552019 12 H 4.328496 2.640236 2.947481 3.649938 4.616071 13 C 3.464277 2.851573 2.822502 2.858859 3.046080 14 H 4.272659 2.653117 2.333215 2.684424 2.594341 15 H 3.889454 3.968520 3.849144 3.903366 3.941942 16 C 3.909947 2.738245 2.649813 3.362959 3.928623 17 H 4.984710 2.917736 2.419508 3.826592 4.308746 18 H 4.063617 3.804227 3.763530 4.340002 4.904013 19 C 4.680690 1.485658 2.247453 2.333936 3.286322 20 C 3.446520 2.314865 3.338840 1.495076 2.219572 21 O 3.510197 3.521566 4.528350 2.503288 2.909367 22 O 5.715995 2.499108 2.915683 3.534623 4.439834 23 O 4.240016 2.351157 3.349457 2.370357 3.289886 11 12 13 14 15 11 H 0.000000 12 H 4.885215 0.000000 13 C 2.182832 3.484615 0.000000 14 H 2.532795 3.958958 1.121343 0.000000 15 H 2.482246 4.321175 1.120987 1.806939 0.000000 16 C 3.501423 2.235083 1.529122 2.184576 2.166079 17 H 4.307098 2.531170 2.183113 2.350408 2.725661 18 H 3.982861 2.674364 2.172089 3.043400 2.308533 19 C 4.832724 2.642295 4.185513 4.125254 5.296522 20 C 3.627619 4.038758 4.117542 4.137507 5.136668 21 O 3.967259 5.071982 4.964840 5.050238 5.880223 22 O 5.997342 2.846289 5.113041 5.041352 6.194021 23 O 4.766412 3.523651 4.740493 4.787625 5.825265 16 17 18 19 20 16 C 0.000000 17 H 1.115879 0.000000 18 H 1.124061 1.811194 0.000000 19 C 3.755177 3.925756 4.683988 0.000000 20 C 4.405964 4.974225 5.263989 2.275569 0.000000 21 O 5.405045 6.077256 6.165970 3.406039 1.220455 22 O 4.404085 4.372823 5.252299 1.220415 3.403864 23 O 4.575837 4.999472 5.419453 1.410895 1.408332 21 22 23 21 O 0.000000 22 O 4.442257 0.000000 23 O 2.236838 2.243495 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 0.875092 0.049010 1.579492 2 6 0 0.975829 -1.130365 0.776622 3 6 0 1.702465 1.231381 -0.315218 4 6 0 1.309086 1.257586 1.015272 5 1 0 0.373996 0.032047 2.555681 6 1 0 1.233125 2.200064 1.573652 7 6 0 -0.324743 -0.733326 -0.933056 8 1 0 0.130172 -1.403767 -1.662838 9 6 0 -0.366606 0.662611 -1.079038 10 1 0 -0.158340 1.223795 -1.990954 11 1 0 1.916174 2.171425 -0.845883 12 1 0 0.541135 -2.054802 1.182317 13 6 0 2.417224 0.046996 -0.868360 14 1 0 2.060595 -0.118473 -1.918525 15 1 0 3.513985 0.273211 -0.918890 16 6 0 2.217126 -1.222698 -0.040080 17 1 0 2.230979 -2.121708 -0.700970 18 1 0 3.064898 -1.318445 0.691787 19 6 0 -1.534794 -1.144715 -0.175618 20 6 0 -1.503346 1.130038 -0.227812 21 8 0 -1.941861 2.227469 0.076921 22 8 0 -2.072869 -2.212846 0.067251 23 8 0 -2.174111 0.015070 0.311002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2476831 0.8229021 0.6329581 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5575012234 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.349435356147E-01 A.U. after 16 cycles Convg = 0.3351D-08 -V/T = 0.9993 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 0.029817382 -0.003814506 0.003784472 2 6 -0.038093658 0.002755610 0.001295564 3 6 -0.005674641 0.002238546 0.006992399 4 6 0.006079032 -0.008497682 -0.003952310 5 1 0.001314248 -0.000066410 -0.001780728 6 1 -0.000016178 0.000826168 -0.003809530 7 6 0.000605514 0.001945962 -0.004568055 8 1 -0.000556057 -0.005230508 0.005215069 9 6 0.003871449 -0.000931807 -0.001602773 10 1 -0.003477792 0.001636557 0.009124850 11 1 0.000788555 0.002034532 -0.005843197 12 1 0.005534362 0.001477676 -0.002258760 13 6 0.005766605 -0.004046570 -0.005939478 14 1 0.002469409 0.000485535 0.001562895 15 1 -0.001228647 0.001452711 0.001054531 16 6 -0.001001864 0.009038888 -0.004702980 17 1 0.001495836 -0.000687653 -0.001337903 18 1 0.001996963 -0.000453583 0.003115008 19 6 -0.004341296 -0.001882234 0.001893726 20 6 -0.006794963 0.002151342 0.004189679 21 8 0.001351237 -0.000953747 -0.001038910 22 8 -0.002165927 -0.000311580 0.000320608 23 8 0.002260431 0.000832755 -0.001714178 ------------------------------------------------------------------- Cartesian Forces: Max 0.038093658 RMS 0.006826965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029731143 RMS 0.003170290 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 --- -0.09281 -0.00625 0.00287 0.00476 0.00673 Eigenvalues --- 0.00822 0.01004 0.01460 0.01514 0.01763 Eigenvalues --- 0.01899 0.02212 0.02455 0.02651 0.02778 Eigenvalues --- 0.02791 0.03124 0.03282 0.03406 0.03675 Eigenvalues --- 0.03731 0.03883 0.03981 0.04179 0.04411 Eigenvalues --- 0.04513 0.05895 0.06309 0.06607 0.07021 Eigenvalues --- 0.07874 0.08752 0.09729 0.10063 0.10193 Eigenvalues --- 0.11559 0.13396 0.14977 0.15833 0.19091 Eigenvalues --- 0.20175 0.22887 0.27565 0.29000 0.30966 Eigenvalues --- 0.31418 0.35195 0.35802 0.39029 0.39832 Eigenvalues --- 0.39888 0.40118 0.40274 0.40569 0.40662 Eigenvalues --- 0.42330 0.42638 0.44258 0.48005 0.49669 Eigenvalues --- 0.67713 0.94420 0.95589 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D6 1 0.64233 0.59487 -0.13266 -0.12980 -0.10594 R7 D34 D73 D3 D54 1 -0.10236 0.09628 0.09612 -0.09137 -0.08712 RFO step: Lambda0=7.711035687D-05 Lambda=-2.25744791D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.10250357 RMS(Int)= 0.00389549 Iteration 2 RMS(Cart)= 0.00499588 RMS(Int)= 0.00135337 Iteration 3 RMS(Cart)= 0.00000876 RMS(Int)= 0.00135336 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70282 -0.02973 0.00000 -0.14852 -0.14871 2.55410 R2 2.65057 -0.00152 0.00000 0.01009 0.01147 2.66204 R3 2.07382 -0.00008 0.00000 0.00587 0.00587 2.07970 R4 4.12814 -0.00553 0.00000 0.01029 0.00975 4.13790 R5 2.07709 0.00078 0.00000 0.00651 0.00651 2.08360 R6 2.81331 0.00213 0.00000 0.01269 0.01353 2.82684 R7 2.62232 -0.00029 0.00000 -0.00765 -0.00612 2.61620 R8 4.30425 -0.01056 0.00000 -0.14337 -0.14394 4.16031 R9 2.07952 0.00152 0.00000 -0.00015 -0.00015 2.07938 R10 2.81538 0.00065 0.00000 0.03058 0.02973 2.84512 R11 2.07511 0.00088 0.00000 0.00307 0.00307 2.07818 R12 2.06060 0.00181 0.00000 0.00329 0.00329 2.06389 R13 2.65350 0.00028 0.00000 -0.01280 -0.01365 2.63985 R14 2.80749 0.00115 0.00000 0.01045 0.01084 2.81833 R15 2.06136 0.00127 0.00000 0.00077 0.00077 2.06212 R16 2.82528 0.00070 0.00000 0.00221 0.00177 2.82705 R17 2.11903 0.00173 0.00000 0.00302 0.00302 2.12205 R18 2.11836 0.00162 0.00000 0.00419 0.00419 2.12255 R19 2.88962 -0.00342 0.00000 -0.01018 -0.01042 2.87920 R20 2.10871 0.00148 0.00000 0.00492 0.00492 2.11363 R21 2.12417 0.00167 0.00000 0.00451 0.00451 2.12868 R22 2.30625 -0.00078 0.00000 0.00192 0.00192 2.30817 R23 2.66621 -0.00082 0.00000 0.00162 0.00197 2.66817 R24 2.30633 -0.00098 0.00000 0.00080 0.00080 2.30713 R25 2.66136 -0.00025 0.00000 0.00915 0.00900 2.67037 A1 2.05207 0.00416 0.00000 0.02134 0.01950 2.07156 A2 2.11618 -0.00325 0.00000 -0.00153 -0.00082 2.11536 A3 2.10880 -0.00093 0.00000 -0.02276 -0.02209 2.08671 A4 1.82092 -0.00057 0.00000 -0.05181 -0.05311 1.76781 A5 2.04707 -0.00037 0.00000 0.02336 0.02209 2.06916 A6 2.00183 0.00343 0.00000 0.05020 0.04898 2.05082 A7 1.77856 -0.00106 0.00000 -0.02551 -0.02422 1.75434 A8 1.64921 -0.00273 0.00000 -0.02081 -0.01999 1.62922 A9 2.07153 -0.00044 0.00000 -0.01602 -0.01859 2.05294 A10 1.63958 -0.00378 0.00000 -0.00897 -0.00936 1.63022 A11 2.09588 0.00298 0.00000 0.02248 0.02153 2.11741 A12 2.10249 -0.00110 0.00000 0.00510 0.00357 2.10605 A13 1.80084 -0.00227 0.00000 -0.04721 -0.04533 1.75550 A14 1.68383 0.00082 0.00000 -0.03175 -0.03292 1.65091 A15 1.98985 0.00051 0.00000 0.01210 0.01043 2.00028 A16 2.04556 -0.00035 0.00000 0.01272 0.01252 2.05808 A17 2.11016 0.00015 0.00000 -0.01098 -0.01110 2.09906 A18 2.12159 0.00014 0.00000 -0.00391 -0.00386 2.11773 A19 1.73520 -0.00193 0.00000 -0.10531 -0.10432 1.63088 A20 1.85438 -0.00044 0.00000 0.02237 0.01724 1.87162 A21 1.60638 -0.00158 0.00000 0.03286 0.03691 1.64328 A22 2.15808 0.00162 0.00000 0.02552 0.02608 2.18415 A23 2.10686 0.00086 0.00000 0.01071 0.00993 2.11679 A24 1.87969 -0.00033 0.00000 -0.00165 -0.00335 1.87634 A25 1.75819 -0.00038 0.00000 0.05266 0.04988 1.80807 A26 1.54924 -0.00279 0.00000 -0.07447 -0.07225 1.47699 A27 2.00609 -0.00075 0.00000 -0.06209 -0.06246 1.94363 A28 2.20516 0.00197 0.00000 0.02085 0.02094 2.22609 A29 1.84864 0.00006 0.00000 0.01228 0.01382 1.86247 A30 2.04912 0.00065 0.00000 0.02030 0.01487 2.06400 A31 1.88856 0.00080 0.00000 0.00152 0.00241 1.89097 A32 1.90255 0.00131 0.00000 0.00091 0.00087 1.90342 A33 1.97818 -0.00307 0.00000 -0.00729 -0.00865 1.96954 A34 1.87416 -0.00089 0.00000 -0.01044 -0.01067 1.86348 A35 1.92106 0.00161 0.00000 0.01163 0.01122 1.93227 A36 1.89654 0.00034 0.00000 0.00327 0.00448 1.90102 A37 1.93346 0.00157 0.00000 0.01904 0.01851 1.95196 A38 1.96625 -0.00025 0.00000 -0.01034 -0.01063 1.95562 A39 1.85142 -0.00017 0.00000 0.00053 0.00101 1.85242 A40 1.92467 -0.00053 0.00000 0.00006 0.00007 1.92474 A41 1.90150 -0.00038 0.00000 0.00008 0.00038 1.90188 A42 1.88350 -0.00029 0.00000 -0.00995 -0.01007 1.87342 A43 2.35029 0.00131 0.00000 -0.00277 -0.00291 2.34738 A44 1.89366 0.00011 0.00000 0.00277 0.00296 1.89662 A45 2.03871 -0.00141 0.00000 0.00039 0.00028 2.03900 A46 2.34127 0.00154 0.00000 0.00194 0.00235 2.34362 A47 1.90968 -0.00021 0.00000 -0.00669 -0.00761 1.90208 A48 2.03223 -0.00134 0.00000 0.00476 0.00520 2.03743 A49 1.87865 0.00057 0.00000 0.00134 0.00111 1.87976 D1 -1.08395 -0.00066 0.00000 -0.01648 -0.01434 -1.09829 D2 -3.03521 0.00119 0.00000 0.03756 0.03986 -2.99535 D3 0.69482 -0.00289 0.00000 -0.04974 -0.05042 0.64440 D4 1.93976 -0.00099 0.00000 -0.04618 -0.04523 1.89454 D5 -0.01150 0.00087 0.00000 0.00787 0.00897 -0.00253 D6 -2.56466 -0.00322 0.00000 -0.07943 -0.08130 -2.64596 D7 0.08754 -0.00023 0.00000 -0.02422 -0.02468 0.06286 D8 3.11455 -0.00079 0.00000 -0.04552 -0.04647 3.06808 D9 -2.93670 0.00026 0.00000 0.00385 0.00424 -2.93246 D10 0.09032 -0.00030 0.00000 -0.01745 -0.01756 0.07276 D11 2.71853 0.00287 0.00000 0.14015 0.13960 2.85814 D12 0.46181 0.00222 0.00000 0.15499 0.15368 0.61549 D13 -1.44235 0.00314 0.00000 0.14309 0.14192 -1.30043 D14 -1.42645 0.00176 0.00000 0.13357 0.13409 -1.29235 D15 2.60002 0.00110 0.00000 0.14841 0.14817 2.74819 D16 0.69586 0.00202 0.00000 0.13651 0.13641 0.83227 D17 0.67802 0.00028 0.00000 0.10527 0.10480 0.78282 D18 -1.57870 -0.00038 0.00000 0.12011 0.11888 -1.45982 D19 2.80032 0.00054 0.00000 0.10821 0.10712 2.90744 D20 -0.91255 0.00174 0.00000 0.07555 0.07619 -0.83636 D21 -3.07777 0.00142 0.00000 0.06864 0.06997 -3.00780 D22 1.14845 0.00202 0.00000 0.08604 0.08723 1.23568 D23 0.97283 0.00050 0.00000 0.01833 0.01585 0.98869 D24 -1.19239 0.00019 0.00000 0.01142 0.00963 -1.18276 D25 3.03383 0.00078 0.00000 0.02882 0.02690 3.06073 D26 2.82624 -0.00246 0.00000 -0.02757 -0.02753 2.79872 D27 0.66102 -0.00277 0.00000 -0.03448 -0.03375 0.62727 D28 -1.39594 -0.00218 0.00000 -0.01709 -0.01649 -1.41243 D29 1.11225 0.00224 0.00000 0.04002 0.03808 1.15033 D30 -1.91397 0.00280 0.00000 0.06196 0.06061 -1.85336 D31 2.99199 -0.00207 0.00000 -0.01574 -0.01657 2.97542 D32 -0.03423 -0.00150 0.00000 0.00619 0.00597 -0.02826 D33 -0.63109 0.00378 0.00000 0.08185 0.08177 -0.54931 D34 2.62588 0.00434 0.00000 0.10379 0.10431 2.73019 D35 -1.48370 0.00400 0.00000 0.13224 0.13309 -1.35062 D36 2.58609 0.00264 0.00000 0.12126 0.12343 2.70952 D37 0.49432 0.00354 0.00000 0.15237 0.15078 0.64510 D38 2.66749 0.00259 0.00000 0.12225 0.12284 2.79033 D39 0.45410 0.00123 0.00000 0.11127 0.11319 0.56729 D40 -1.63767 0.00213 0.00000 0.14238 0.14054 -1.49713 D41 0.63310 0.00234 0.00000 0.13111 0.13087 0.76397 D42 -1.58029 0.00098 0.00000 0.12013 0.12122 -1.45907 D43 2.61112 0.00188 0.00000 0.15125 0.14857 2.75969 D44 2.49225 -0.00444 0.00000 -0.04194 -0.04221 2.45004 D45 -1.75795 -0.00435 0.00000 -0.05301 -0.05308 -1.81104 D46 0.35652 -0.00503 0.00000 -0.05303 -0.05248 0.30404 D47 0.77390 -0.00026 0.00000 -0.01299 -0.01181 0.76209 D48 2.80688 -0.00017 0.00000 -0.02406 -0.02268 2.78420 D49 -1.36183 -0.00085 0.00000 -0.02407 -0.02208 -1.38391 D50 -1.10346 0.00175 0.00000 0.05297 0.05298 -1.05048 D51 0.92953 0.00184 0.00000 0.04189 0.04210 0.97163 D52 3.04400 0.00116 0.00000 0.04188 0.04270 3.08671 D53 0.53797 0.00069 0.00000 -0.12078 -0.12402 0.41395 D54 2.22129 -0.00260 0.00000 -0.16963 -0.17218 2.04911 D55 -1.55688 0.00167 0.00000 -0.07979 -0.08235 -1.63923 D56 -1.44300 0.00268 0.00000 -0.01360 -0.01358 -1.45659 D57 0.24032 -0.00062 0.00000 -0.06245 -0.06174 0.17858 D58 2.74534 0.00366 0.00000 0.02739 0.02808 2.77342 D59 2.24105 -0.00132 0.00000 -0.07705 -0.07799 2.16305 D60 -2.35882 -0.00462 0.00000 -0.12590 -0.12614 -2.48497 D61 0.14620 -0.00035 0.00000 -0.03606 -0.03632 0.10988 D62 -1.46179 0.00093 0.00000 0.09709 0.09426 -1.36753 D63 1.71688 0.00046 0.00000 0.08281 0.07967 1.79655 D64 0.32226 -0.00216 0.00000 -0.00464 -0.00417 0.31809 D65 -2.78226 -0.00263 0.00000 -0.01891 -0.01876 -2.80102 D66 2.94041 0.00200 0.00000 0.06225 0.06346 3.00387 D67 -0.16411 0.00152 0.00000 0.04797 0.04887 -0.11523 D68 1.13347 0.00011 0.00000 -0.01408 -0.01157 1.12190 D69 -2.00772 -0.00023 0.00000 -0.02788 -0.02445 -2.03217 D70 3.05789 -0.00066 0.00000 0.02701 0.02564 3.08353 D71 -0.08330 -0.00101 0.00000 0.01321 0.01276 -0.07054 D72 -0.65334 0.00375 0.00000 0.10793 0.10825 -0.54509 D73 2.48866 0.00340 0.00000 0.09413 0.09537 2.58403 D74 0.39127 -0.00157 0.00000 -0.04609 -0.04531 0.34596 D75 2.58008 -0.00114 0.00000 -0.04562 -0.04554 2.53454 D76 -1.63897 -0.00203 0.00000 -0.05765 -0.05752 -1.69649 D77 -1.72629 -0.00165 0.00000 -0.05147 -0.05056 -1.77685 D78 0.46251 -0.00122 0.00000 -0.05100 -0.05079 0.41173 D79 2.52664 -0.00211 0.00000 -0.06303 -0.06276 2.46388 D80 2.50913 -0.00168 0.00000 -0.04740 -0.04672 2.46241 D81 -1.58525 -0.00126 0.00000 -0.04693 -0.04695 -1.63220 D82 0.47888 -0.00215 0.00000 -0.05896 -0.05893 0.41995 D83 0.10928 -0.00209 0.00000 -0.03859 -0.03975 0.06954 D84 -3.00276 -0.00253 0.00000 -0.04988 -0.05132 -3.05408 D85 -0.01861 0.00192 0.00000 0.01580 0.01688 -0.00174 D86 3.12330 0.00164 0.00000 0.00474 0.00655 3.12986 Item Value Threshold Converged? Maximum Force 0.029731 0.000450 NO RMS Force 0.003170 0.000300 NO Maximum Displacement 0.461215 0.001800 NO RMS Displacement 0.102870 0.001200 NO Predicted change in Energy=-1.787849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116262 0.878105 -0.217283 2 6 0 -0.833281 0.568310 0.073815 3 6 0 -1.595620 3.156046 0.299740 4 6 0 -2.540408 2.213035 -0.067361 5 1 0 -2.785218 0.146269 -0.694856 6 1 0 -3.558074 2.507725 -0.362163 7 6 0 0.243912 1.764765 -1.410386 8 1 0 1.198280 1.674787 -0.887021 9 6 0 -0.470379 2.953019 -1.581590 10 1 0 -0.132288 3.968614 -1.369361 11 1 0 -1.824993 4.232100 0.282912 12 1 0 -0.465151 -0.440673 -0.175480 13 6 0 -0.432587 2.776601 1.177307 14 1 0 0.482297 3.307905 0.800882 15 1 0 -0.620654 3.153266 2.218624 16 6 0 -0.198158 1.272096 1.230973 17 1 0 0.895982 1.052698 1.306664 18 1 0 -0.688435 0.857899 2.156690 19 6 0 -0.103582 0.864604 -2.547583 20 6 0 -1.387029 2.740169 -2.744562 21 8 0 -2.250577 3.414068 -3.283718 22 8 0 0.313724 -0.212190 -2.945408 23 8 0 -1.135501 1.465740 -3.300804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351574 0.000000 3 C 2.393198 2.707135 0.000000 4 C 1.408692 2.374728 1.384434 0.000000 5 H 1.100528 2.139868 3.385724 2.173754 0.000000 6 H 2.180705 3.372819 2.170176 1.099725 2.506884 7 C 2.789280 2.189681 2.871249 3.123636 3.508154 8 H 3.474109 2.504942 3.377633 3.865144 4.271013 9 C 2.979183 2.925560 2.201543 2.669361 3.744679 10 H 3.848984 3.759815 2.363790 3.252123 4.701416 11 H 3.403573 3.801390 1.100358 2.170514 4.309533 12 H 2.113549 1.102594 3.800023 3.370541 2.448869 13 C 2.895501 2.500959 1.505571 2.511914 3.994811 14 H 3.700418 3.124860 2.142882 3.330065 4.786422 15 H 3.653333 3.365622 2.152366 3.129731 4.713357 16 C 2.435528 1.495897 2.523759 2.838515 3.416019 17 H 3.380312 2.178278 3.412630 3.878543 4.287065 18 H 2.770351 2.107892 3.090748 3.195716 3.610295 19 C 3.079182 2.737148 3.947674 3.729328 3.337630 20 C 3.222763 3.600952 3.079649 2.962357 3.589505 21 O 3.981479 4.623862 3.651947 3.445496 4.203161 22 O 3.812642 3.322726 5.051890 4.723446 3.846676 23 O 3.288664 3.504964 4.004094 3.603800 3.354629 6 7 8 9 10 6 H 0.000000 7 C 4.013211 0.000000 8 H 4.857176 1.092165 0.000000 9 C 3.349500 1.396950 2.213758 0.000000 10 H 3.858063 2.236103 2.695311 1.091228 0.000000 11 H 2.528470 3.638045 4.129016 2.635791 2.380059 12 H 4.277157 2.625209 2.783606 3.673461 4.580170 13 C 3.494414 2.859654 2.852223 2.764790 2.827824 14 H 4.279902 2.706994 2.455346 2.590311 2.350363 15 H 3.963032 3.980594 3.890945 3.808453 3.711729 16 C 3.918405 2.723037 2.568676 3.287874 3.746636 17 H 4.974002 2.883504 2.300138 3.717550 4.089133 18 H 4.159492 3.796803 3.673034 4.290899 4.734858 19 C 4.405612 1.491395 2.260244 2.330055 3.320227 20 C 3.231608 2.321940 3.356980 1.496013 2.230388 21 O 3.326633 3.528746 4.545753 2.505775 2.908510 22 O 5.390910 2.503900 2.929177 3.534595 4.490209 23 O 3.948443 2.359211 3.364013 2.368562 3.316819 11 12 13 14 15 11 H 0.000000 12 H 4.888159 0.000000 13 C 2.203909 3.490264 0.000000 14 H 2.538901 3.987828 1.122939 0.000000 15 H 2.522161 4.321147 1.123204 1.802889 0.000000 16 C 3.508138 2.232257 1.523605 2.189181 2.166277 17 H 4.308175 2.505911 2.180292 2.347958 2.746678 18 H 4.023437 2.678648 2.169347 3.035022 2.297203 19 C 4.723874 2.731548 4.199855 4.186310 5.312444 20 C 3.403420 4.191395 4.036501 4.048071 5.038968 21 O 3.683904 5.263831 4.859238 4.915672 5.744601 22 O 5.894733 2.886409 5.146517 5.143362 6.234307 23 O 4.579429 3.721751 4.718679 4.778564 5.794558 16 17 18 19 20 16 C 0.000000 17 H 1.118484 0.000000 18 H 1.126447 1.808553 0.000000 19 C 3.801642 3.986192 4.740494 0.000000 20 C 4.401537 4.946931 5.296531 2.281179 0.000000 21 O 5.402120 6.045536 6.210663 3.413392 1.220879 22 O 4.461758 4.474269 5.308560 1.221432 3.413110 23 O 4.631751 5.052355 5.509409 1.411936 1.413096 21 22 23 21 O 0.000000 22 O 4.454194 0.000000 23 O 2.244921 2.245441 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 0.837690 -0.206125 1.554876 2 6 0 1.094935 -1.204971 0.681444 3 6 0 1.563854 1.336508 -0.124518 4 6 0 1.112906 1.119657 1.166327 5 1 0 0.295708 -0.395314 2.493826 6 1 0 0.849812 1.957307 1.828535 7 6 0 -0.274001 -0.707735 -0.953633 8 1 0 0.235965 -1.359273 -1.666554 9 6 0 -0.331390 0.685592 -1.036190 10 1 0 -0.026137 1.315269 -1.873511 11 1 0 1.648307 2.352839 -0.537710 12 1 0 0.751399 -2.223024 0.928966 13 6 0 2.398829 0.301422 -0.830322 14 1 0 2.071118 0.254685 -1.903361 15 1 0 3.471317 0.635111 -0.833255 16 6 0 2.310998 -1.073489 -0.179724 17 1 0 2.362761 -1.874810 -0.958321 18 1 0 3.195339 -1.212188 0.504079 19 6 0 -1.489355 -1.164094 -0.219530 20 6 0 -1.506568 1.117018 -0.217114 21 8 0 -1.977944 2.199647 0.093150 22 8 0 -1.987246 -2.253899 0.017801 23 8 0 -2.180183 -0.029911 0.259999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2540227 0.8395846 0.6413470 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.3191477198 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.439744880923E-01 A.U. after 15 cycles Convg = 0.7470D-08 -V/T = 0.9991 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 -0.040056574 0.009418794 -0.012281164 2 6 0.033138352 -0.019617025 0.022604961 3 6 -0.001417166 -0.003737758 0.014974000 4 6 0.000445374 0.004136545 0.001025070 5 1 -0.001498289 0.000313657 -0.002100957 6 1 0.000603355 0.000412444 -0.002138318 7 6 0.005712326 0.003569822 -0.012742145 8 1 -0.001188308 -0.003424403 0.001729298 9 6 0.005092253 0.000501813 -0.009077282 10 1 -0.000455046 0.001136997 0.004389338 11 1 -0.000914958 0.000320238 -0.002220127 12 1 0.006146564 0.000965555 -0.000701436 13 6 -0.004549037 0.001386366 -0.007905706 14 1 0.001149991 -0.000789707 0.001474556 15 1 -0.001656168 0.000610352 -0.000650371 16 6 0.001064509 0.003922633 -0.002761834 17 1 0.000379248 -0.000342371 -0.001219825 18 1 0.001764622 0.000008816 0.001041047 19 6 -0.002968836 -0.000977920 0.003288788 20 6 -0.002693491 -0.001536189 0.000700112 21 8 0.002854970 -0.003045049 0.000229107 22 8 -0.002709149 0.003136183 0.000747020 23 8 0.001755458 0.003630205 0.001595868 ------------------------------------------------------------------- Cartesian Forces: Max 0.040056574 RMS 0.008265799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040890927 RMS 0.003765667 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 --- -0.09352 -0.00552 0.00284 0.00498 0.00674 Eigenvalues --- 0.00822 0.01010 0.01456 0.01519 0.01770 Eigenvalues --- 0.01876 0.02197 0.02431 0.02656 0.02740 Eigenvalues --- 0.02905 0.03101 0.03261 0.03378 0.03642 Eigenvalues --- 0.03705 0.03853 0.03949 0.04117 0.04385 Eigenvalues --- 0.04520 0.05919 0.06348 0.06592 0.07005 Eigenvalues --- 0.07852 0.08679 0.09733 0.10063 0.10168 Eigenvalues --- 0.11551 0.13350 0.14969 0.15742 0.19203 Eigenvalues --- 0.20184 0.23189 0.27547 0.29356 0.31069 Eigenvalues --- 0.33316 0.35276 0.36267 0.39005 0.39823 Eigenvalues --- 0.39887 0.40118 0.40297 0.40567 0.40656 Eigenvalues --- 0.42577 0.42758 0.44304 0.47933 0.49568 Eigenvalues --- 0.67621 0.94418 0.95620 Eigenvectors required to have negative eigenvalues: R4 R8 D60 R13 D6 1 0.64173 0.57720 -0.14426 -0.13570 -0.11623 D73 D34 D54 R7 D3 1 0.10859 0.10709 -0.10549 -0.10345 -0.09766 RFO step: Lambda0=7.834219234D-04 Lambda=-1.60426846D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.09898539 RMS(Int)= 0.00371239 Iteration 2 RMS(Cart)= 0.00466486 RMS(Int)= 0.00143523 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00143522 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55410 0.04089 0.00000 0.15151 0.15136 2.70546 R2 2.66204 0.00003 0.00000 -0.02636 -0.02474 2.63731 R3 2.07970 0.00161 0.00000 -0.00237 -0.00237 2.07733 R4 4.13790 0.00486 0.00000 0.00797 0.00743 4.14533 R5 2.08360 0.00133 0.00000 -0.00421 -0.00421 2.07939 R6 2.82684 -0.00096 0.00000 -0.01073 -0.01012 2.81672 R7 2.61620 0.00042 0.00000 0.03577 0.03742 2.65362 R8 4.16031 0.00616 0.00000 -0.16439 -0.16461 3.99570 R9 2.07938 0.00054 0.00000 0.00415 0.00415 2.08352 R10 2.84512 -0.00390 0.00000 -0.04129 -0.04264 2.80247 R11 2.07818 0.00013 0.00000 0.00118 0.00118 2.07936 R12 2.06389 0.00007 0.00000 -0.00049 -0.00049 2.06340 R13 2.63985 0.00073 0.00000 0.03439 0.03359 2.67345 R14 2.81833 -0.00355 0.00000 -0.01715 -0.01678 2.80155 R15 2.06212 0.00177 0.00000 0.00685 0.00685 2.06897 R16 2.82705 -0.00165 0.00000 -0.00938 -0.01005 2.81700 R17 2.12205 0.00007 0.00000 0.00157 0.00157 2.12362 R18 2.12255 -0.00012 0.00000 0.00257 0.00257 2.12511 R19 2.87920 0.00228 0.00000 -0.00021 -0.00098 2.87822 R20 2.11363 0.00036 0.00000 0.00319 0.00319 2.11682 R21 2.12868 0.00008 0.00000 0.00034 0.00034 2.12901 R22 2.30817 -0.00393 0.00000 -0.00240 -0.00240 2.30577 R23 2.66817 -0.00164 0.00000 0.00185 0.00257 2.67075 R24 2.30713 -0.00380 0.00000 -0.00182 -0.00182 2.30531 R25 2.67037 -0.00403 0.00000 -0.01840 -0.01832 2.65205 A1 2.07156 -0.00644 0.00000 -0.02177 -0.02331 2.04826 A2 2.11536 0.00447 0.00000 -0.00589 -0.00515 2.11021 A3 2.08671 0.00183 0.00000 0.02546 0.02600 2.11271 A4 1.76781 -0.00245 0.00000 -0.05439 -0.05678 1.71103 A5 2.06916 0.00283 0.00000 0.02138 0.02094 2.09010 A6 2.05082 -0.00171 0.00000 -0.00561 -0.00501 2.04581 A7 1.75434 -0.00098 0.00000 -0.02736 -0.02514 1.72920 A8 1.62922 -0.00063 0.00000 0.03819 0.03785 1.66707 A9 2.05294 0.00081 0.00000 0.00601 0.00508 2.05802 A10 1.63022 0.00204 0.00000 0.02049 0.01890 1.64913 A11 2.11741 -0.00373 0.00000 -0.02770 -0.02754 2.08987 A12 2.10605 0.00381 0.00000 0.01667 0.01694 2.12299 A13 1.75550 -0.00011 0.00000 -0.02768 -0.02558 1.72993 A14 1.65091 -0.00358 0.00000 0.00440 0.00293 1.65384 A15 2.00028 0.00054 0.00000 0.01212 0.01194 2.01222 A16 2.05808 0.00255 0.00000 0.00650 0.00666 2.06474 A17 2.09906 -0.00119 0.00000 0.00628 0.00605 2.10511 A18 2.11773 -0.00141 0.00000 -0.01446 -0.01457 2.10316 A19 1.63088 -0.00272 0.00000 -0.04708 -0.04661 1.58427 A20 1.87162 0.00109 0.00000 -0.00469 -0.01064 1.86098 A21 1.64328 -0.00012 0.00000 0.03749 0.04197 1.68526 A22 2.18415 0.00041 0.00000 0.00366 0.00531 2.18946 A23 2.11679 0.00117 0.00000 0.01619 0.01632 2.13312 A24 1.87634 -0.00056 0.00000 -0.00839 -0.01003 1.86631 A25 1.80807 0.00153 0.00000 0.06534 0.06159 1.86967 A26 1.47699 -0.00052 0.00000 0.01851 0.02177 1.49876 A27 1.94363 -0.00203 0.00000 -0.09338 -0.09272 1.85091 A28 2.22609 -0.00119 0.00000 -0.01343 -0.01425 2.21184 A29 1.86247 0.00003 0.00000 0.00098 0.00276 1.86522 A30 2.06400 0.00158 0.00000 0.01165 0.01093 2.07492 A31 1.89097 0.00004 0.00000 0.01904 0.01906 1.91003 A32 1.90342 -0.00311 0.00000 -0.01217 -0.01184 1.89158 A33 1.96954 0.00517 0.00000 0.01490 0.01451 1.98404 A34 1.86348 0.00077 0.00000 -0.00755 -0.00760 1.85589 A35 1.93227 -0.00291 0.00000 -0.01988 -0.02076 1.91151 A36 1.90102 -0.00022 0.00000 0.00438 0.00533 1.90634 A37 1.95196 -0.00123 0.00000 0.00948 0.00939 1.96136 A38 1.95562 -0.00059 0.00000 -0.01154 -0.01122 1.94441 A39 1.85242 0.00140 0.00000 0.00876 0.00843 1.86085 A40 1.92474 0.00153 0.00000 -0.00261 -0.00377 1.92097 A41 1.90188 -0.00064 0.00000 0.00381 0.00496 1.90684 A42 1.87342 -0.00048 0.00000 -0.00779 -0.00777 1.86565 A43 2.34738 0.00152 0.00000 0.01344 0.01328 2.36066 A44 1.89662 -0.00007 0.00000 0.00446 0.00464 1.90126 A45 2.03900 -0.00146 0.00000 -0.01759 -0.01774 2.02126 A46 2.34362 0.00219 0.00000 0.00902 0.00963 2.35325 A47 1.90208 -0.00065 0.00000 -0.00016 -0.00140 1.90068 A48 2.03743 -0.00154 0.00000 -0.00891 -0.00828 2.02914 A49 1.87976 0.00138 0.00000 0.00829 0.00838 1.88814 D1 -1.09829 0.00020 0.00000 -0.02148 -0.02005 -1.11834 D2 -2.99535 0.00184 0.00000 0.03797 0.03885 -2.95651 D3 0.64440 -0.00241 0.00000 -0.00927 -0.00917 0.63523 D4 1.89454 -0.00075 0.00000 -0.03642 -0.03547 1.85906 D5 -0.00253 0.00089 0.00000 0.02303 0.02343 0.02090 D6 -2.64596 -0.00337 0.00000 -0.02421 -0.02459 -2.67055 D7 0.06286 -0.00053 0.00000 -0.02001 -0.01988 0.04298 D8 3.06808 -0.00106 0.00000 -0.03481 -0.03554 3.03254 D9 -2.93246 0.00017 0.00000 -0.00267 -0.00172 -2.93418 D10 0.07276 -0.00037 0.00000 -0.01747 -0.01738 0.05539 D11 2.85814 0.00017 0.00000 0.14681 0.14519 3.00333 D12 0.61549 0.00058 0.00000 0.16523 0.16182 0.77731 D13 -1.30043 0.00101 0.00000 0.16171 0.15974 -1.14069 D14 -1.29235 0.00203 0.00000 0.14140 0.14201 -1.15034 D15 2.74819 0.00243 0.00000 0.15983 0.15864 2.90683 D16 0.83227 0.00287 0.00000 0.15630 0.15655 0.98882 D17 0.78282 0.00254 0.00000 0.15230 0.15172 0.93454 D18 -1.45982 0.00295 0.00000 0.17072 0.16835 -1.29148 D19 2.90744 0.00338 0.00000 0.16720 0.16626 3.07371 D20 -0.83636 0.00400 0.00000 0.03719 0.03641 -0.79995 D21 -3.00780 0.00336 0.00000 0.04218 0.04281 -2.96499 D22 1.23568 0.00341 0.00000 0.05240 0.05305 1.28873 D23 0.98869 0.00052 0.00000 -0.00503 -0.00874 0.97994 D24 -1.18276 -0.00012 0.00000 -0.00003 -0.00234 -1.18510 D25 3.06073 -0.00008 0.00000 0.01018 0.00790 3.06862 D26 2.79872 -0.00081 0.00000 -0.01409 -0.01537 2.78335 D27 0.62727 -0.00144 0.00000 -0.00910 -0.00897 0.61830 D28 -1.41243 -0.00140 0.00000 0.00112 0.00127 -1.41116 D29 1.15033 -0.00064 0.00000 0.02768 0.02558 1.17591 D30 -1.85336 -0.00012 0.00000 0.04093 0.03953 -1.81383 D31 2.97542 -0.00027 0.00000 0.00183 0.00121 2.97663 D32 -0.02826 0.00025 0.00000 0.01507 0.01515 -0.01311 D33 -0.54931 0.00179 0.00000 0.00784 0.00781 -0.54151 D34 2.73019 0.00231 0.00000 0.02109 0.02175 2.75194 D35 -1.35062 -0.00369 0.00000 0.09987 0.10216 -1.24846 D36 2.70952 -0.00244 0.00000 0.10508 0.10443 2.81395 D37 0.64510 -0.00373 0.00000 0.09490 0.09377 0.73887 D38 2.79033 -0.00034 0.00000 0.12849 0.13076 2.92109 D39 0.56729 0.00091 0.00000 0.13369 0.13304 0.70032 D40 -1.49713 -0.00038 0.00000 0.12352 0.12237 -1.37476 D41 0.76397 0.00000 0.00000 0.11988 0.12231 0.88628 D42 -1.45907 0.00125 0.00000 0.12509 0.12458 -1.33449 D43 2.75969 -0.00003 0.00000 0.11491 0.11392 2.87361 D44 2.45004 0.00031 0.00000 0.02478 0.02406 2.47410 D45 -1.81104 -0.00042 0.00000 0.01968 0.01893 -1.79211 D46 0.30404 0.00052 0.00000 0.02651 0.02686 0.33090 D47 0.76209 -0.00049 0.00000 -0.00442 -0.00280 0.75929 D48 2.78420 -0.00122 0.00000 -0.00952 -0.00794 2.77626 D49 -1.38391 -0.00027 0.00000 -0.00269 0.00000 -1.38391 D50 -1.05048 0.00128 0.00000 0.02197 0.02208 -1.02840 D51 0.97163 0.00056 0.00000 0.01687 0.01694 0.98858 D52 3.08671 0.00150 0.00000 0.02370 0.02488 3.11159 D53 0.41395 -0.00256 0.00000 -0.14843 -0.15196 0.26199 D54 2.04911 -0.00239 0.00000 -0.07705 -0.07999 1.96913 D55 -1.63923 -0.00099 0.00000 -0.07383 -0.07644 -1.71567 D56 -1.45659 -0.00005 0.00000 -0.08353 -0.08414 -1.54072 D57 0.17858 0.00012 0.00000 -0.01214 -0.01216 0.16642 D58 2.77342 0.00152 0.00000 -0.00892 -0.00861 2.76481 D59 2.16305 -0.00249 0.00000 -0.11161 -0.11307 2.04999 D60 -2.48497 -0.00231 0.00000 -0.04023 -0.04109 -2.52606 D61 0.10988 -0.00092 0.00000 -0.03701 -0.03754 0.07233 D62 -1.36753 0.00169 0.00000 0.06575 0.06231 -1.30522 D63 1.79655 0.00221 0.00000 0.04821 0.04404 1.84059 D64 0.31809 -0.00143 0.00000 0.03581 0.03608 0.35417 D65 -2.80102 -0.00090 0.00000 0.01827 0.01781 -2.78321 D66 3.00387 0.00067 0.00000 0.05882 0.06057 3.06444 D67 -0.11523 0.00120 0.00000 0.04128 0.04230 -0.07293 D68 1.12190 -0.00024 0.00000 -0.00492 -0.00236 1.11954 D69 -2.03217 -0.00040 0.00000 -0.01045 -0.00728 -2.03945 D70 3.08353 0.00059 0.00000 0.02725 0.02641 3.10994 D71 -0.07054 0.00043 0.00000 0.02172 0.02149 -0.04906 D72 -0.54509 0.00087 0.00000 0.02127 0.02060 -0.52449 D73 2.58403 0.00071 0.00000 0.01574 0.01568 2.59970 D74 0.34596 0.00083 0.00000 -0.03159 -0.03209 0.31387 D75 2.53454 0.00031 0.00000 -0.04164 -0.04268 2.49187 D76 -1.69649 0.00023 0.00000 -0.05034 -0.05135 -1.74784 D77 -1.77685 -0.00075 0.00000 -0.05223 -0.05166 -1.82852 D78 0.41173 -0.00127 0.00000 -0.06227 -0.06225 0.34948 D79 2.46388 -0.00134 0.00000 -0.07097 -0.07092 2.39296 D80 2.46241 0.00013 0.00000 -0.03417 -0.03375 2.42865 D81 -1.63220 -0.00040 0.00000 -0.04422 -0.04434 -1.67654 D82 0.41995 -0.00047 0.00000 -0.05292 -0.05301 0.36694 D83 0.06954 -0.00081 0.00000 -0.02586 -0.02741 0.04212 D84 -3.05408 -0.00043 0.00000 -0.04027 -0.04209 -3.09617 D85 -0.00174 0.00032 0.00000 0.00423 0.00501 0.00328 D86 3.12986 0.00022 0.00000 -0.00007 0.00126 3.13111 Item Value Threshold Converged? Maximum Force 0.040891 0.000450 NO RMS Force 0.003766 0.000300 NO Maximum Displacement 0.480651 0.001800 NO RMS Displacement 0.098652 0.001200 NO Predicted change in Energy=-1.152120D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.101545 0.820576 -0.238889 2 6 0 -0.749251 0.538197 0.136927 3 6 0 -1.592014 3.122734 0.228328 4 6 0 -2.525190 2.147993 -0.160188 5 1 0 -2.726305 0.053489 -0.718114 6 1 0 -3.518304 2.442195 -0.531586 7 6 0 0.253509 1.690155 -1.437686 8 1 0 1.222577 1.523584 -0.962905 9 6 0 -0.417252 2.933073 -1.519471 10 1 0 -0.010431 3.915137 -1.257266 11 1 0 -1.852032 4.191246 0.148969 12 1 0 -0.319780 -0.452938 -0.072855 13 6 0 -0.480438 2.808546 1.158375 14 1 0 0.445718 3.355210 0.832405 15 1 0 -0.744036 3.211058 2.174810 16 6 0 -0.179541 1.319739 1.271099 17 1 0 0.924675 1.156953 1.365910 18 1 0 -0.651955 0.915325 2.210545 19 6 0 -0.220325 0.868052 -2.576754 20 6 0 -1.379280 2.831647 -2.653657 21 8 0 -2.212767 3.575577 -3.143619 22 8 0 0.059374 -0.230482 -3.028181 23 8 0 -1.229411 1.577889 -3.266166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431668 0.000000 3 C 2.403715 2.720006 0.000000 4 C 1.395602 2.415301 1.404238 0.000000 5 H 1.099274 2.207890 3.406264 2.176850 0.000000 6 H 2.173136 3.426334 2.179724 1.100347 2.523483 7 C 2.782007 2.193613 2.869466 3.092375 3.475018 8 H 3.473933 2.463478 3.449383 3.883298 4.220755 9 C 2.989879 2.930752 2.114435 2.628194 3.777023 10 H 3.871196 3.727379 2.310043 3.263494 4.751735 11 H 3.402074 3.815892 1.102554 2.173385 4.317084 12 H 2.196382 1.100365 3.807193 3.411203 2.542478 13 C 2.921021 2.504017 1.483005 2.521102 4.019387 14 H 3.749746 3.138025 2.138061 3.356920 4.833963 15 H 3.658303 3.361127 2.125008 3.123273 4.718966 16 C 2.494660 1.490545 2.516593 2.869958 3.470787 17 H 3.441880 2.166861 3.390002 3.900347 4.346314 18 H 2.847809 2.109877 3.112161 3.263258 3.690898 19 C 3.001143 2.784355 3.851443 3.576373 3.224592 20 C 3.224466 3.666634 2.904450 2.828053 3.644031 21 O 4.004979 4.704204 3.458385 3.322118 4.307191 22 O 3.681636 3.355988 4.957418 4.534589 3.630022 23 O 3.240146 3.590620 3.837905 3.413380 3.325215 6 7 8 9 10 6 H 0.000000 7 C 3.951348 0.000000 8 H 4.848281 1.091904 0.000000 9 C 3.291413 1.414728 2.232816 0.000000 10 H 3.873156 2.247835 2.706748 1.094854 0.000000 11 H 2.509740 3.634038 4.219705 2.534814 2.333501 12 H 4.338523 2.604663 2.660393 3.683377 4.536365 13 C 3.495542 2.920447 3.008524 2.681484 2.698291 14 H 4.290401 2.821819 2.679833 2.540519 2.210954 15 H 3.951239 4.044547 4.069446 3.719109 3.579532 16 C 3.956881 2.768077 2.645423 3.232125 3.627302 17 H 4.999240 2.931709 2.376246 3.644282 3.919574 18 H 4.250478 3.837944 3.735590 4.247282 4.629918 19 C 4.187756 1.482515 2.261901 2.328292 3.327136 20 C 3.038138 2.334008 3.367393 1.490693 2.235533 21 O 3.132364 3.542251 4.557168 2.504904 2.919574 22 O 5.116245 2.501242 2.948754 3.537154 4.508566 23 O 3.669330 2.356904 3.364551 2.355222 3.314260 11 12 13 14 15 11 H 0.000000 12 H 4.895451 0.000000 13 C 2.193634 3.489844 0.000000 14 H 2.538838 3.988417 1.123772 0.000000 15 H 2.508477 4.319358 1.124562 1.799540 0.000000 16 C 3.507414 2.228960 1.523086 2.174061 2.170814 17 H 4.289287 2.492079 2.178342 2.312220 2.767357 18 H 4.052399 2.682610 2.172732 3.009517 2.297857 19 C 4.597353 2.832740 4.217152 4.272229 5.323656 20 C 3.150670 4.309475 3.916637 3.969555 4.884832 21 O 3.369023 5.407580 4.700687 4.787993 5.529533 22 O 5.770566 2.987842 5.201379 5.283046 6.289736 23 O 4.345163 3.892161 4.653176 4.771081 5.701495 16 17 18 19 20 16 C 0.000000 17 H 1.120171 0.000000 18 H 1.126625 1.804870 0.000000 19 C 3.874488 4.115712 4.806950 0.000000 20 C 4.373665 4.926432 5.278423 2.281403 0.000000 21 O 5.358409 6.002428 6.179008 3.409084 1.219916 22 O 4.576470 4.688471 5.409539 1.220162 3.403914 23 O 4.664294 5.125758 5.546783 1.413298 1.403402 21 22 23 21 O 0.000000 22 O 4.434189 0.000000 23 O 2.229969 2.233340 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 0.781963 -0.364594 1.557259 2 6 0 1.184354 -1.301833 0.552601 3 6 0 1.432308 1.350709 0.003993 4 6 0 0.941295 0.991728 1.269663 5 1 0 0.226550 -0.694127 2.446825 6 1 0 0.556970 1.759399 1.957951 7 6 0 -0.266073 -0.736313 -0.992840 8 1 0 0.229669 -1.386218 -1.716800 9 6 0 -0.281627 0.677689 -1.035384 10 1 0 0.065247 1.311854 -1.857708 11 1 0 1.421206 2.408390 -0.307155 12 1 0 0.918895 -2.364352 0.659313 13 6 0 2.376242 0.481458 -0.739442 14 1 0 2.123889 0.505777 -1.834243 15 1 0 3.409076 0.915779 -0.643219 16 6 0 2.391665 -0.961653 -0.252633 17 1 0 2.513767 -1.658815 -1.120872 18 1 0 3.281962 -1.117343 0.419986 19 6 0 -1.477779 -1.159293 -0.250744 20 6 0 -1.453759 1.121875 -0.228556 21 8 0 -1.918048 2.204000 0.090247 22 8 0 -1.997204 -2.228968 0.022729 23 8 0 -2.149595 -0.009904 0.223577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564022 0.8567075 0.6518864 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5952418631 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.472530276601E-01 A.U. after 15 cycles Convg = 0.7126D-08 -V/T = 0.9990 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 0.028740969 0.000581746 0.008054698 2 6 -0.027751573 0.011142018 -0.012652873 3 6 -0.005185498 -0.003539376 -0.011567753 4 6 0.005218998 -0.006254439 0.004105234 5 1 0.001216436 0.000201133 0.000826749 6 1 0.000343746 0.000248519 -0.000231255 7 6 -0.005406229 -0.003431123 0.006384446 8 1 -0.000137384 -0.000883364 -0.001248383 9 6 -0.001242654 0.005611232 0.005726436 10 1 0.003312803 -0.000356498 -0.001808314 11 1 -0.001751739 0.000198934 -0.000149385 12 1 0.000164744 0.001233293 -0.000414146 13 6 0.003944222 -0.002189984 0.006468535 14 1 0.000666544 0.000564270 0.001083653 15 1 -0.000314541 -0.000572178 0.000828522 16 6 -0.002404655 -0.000197057 -0.002686422 17 1 0.000223639 -0.000135383 -0.001223942 18 1 0.000913893 0.000406208 0.000866406 19 6 -0.002054429 0.000370614 0.000250768 20 6 0.001890312 -0.000230602 -0.000410069 21 8 -0.001438361 0.001772889 -0.000546107 22 8 0.000282407 -0.001337563 0.000126390 23 8 0.000768349 -0.003203291 -0.001783186 ------------------------------------------------------------------- Cartesian Forces: Max 0.028740969 RMS 0.006001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030265906 RMS 0.002899361 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 --- -0.09531 -0.00486 0.00286 0.00669 0.00733 Eigenvalues --- 0.00821 0.01009 0.01458 0.01514 0.01772 Eigenvalues --- 0.01883 0.02266 0.02427 0.02662 0.02779 Eigenvalues --- 0.02946 0.03089 0.03322 0.03360 0.03641 Eigenvalues --- 0.03705 0.03849 0.03941 0.04141 0.04363 Eigenvalues --- 0.04571 0.05876 0.06337 0.06583 0.07004 Eigenvalues --- 0.07840 0.08662 0.09717 0.10062 0.10144 Eigenvalues --- 0.11572 0.13325 0.14972 0.15678 0.19203 Eigenvalues --- 0.20220 0.23502 0.27542 0.29432 0.31055 Eigenvalues --- 0.34186 0.35354 0.37499 0.39029 0.39816 Eigenvalues --- 0.39887 0.40118 0.40331 0.40568 0.40656 Eigenvalues --- 0.42564 0.43369 0.44473 0.47929 0.49647 Eigenvalues --- 0.67783 0.94415 0.95653 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D6 1 0.63528 0.59075 -0.13832 -0.13556 -0.11205 D73 R7 D34 D3 D33 1 0.10840 -0.10811 0.10247 -0.09545 0.08850 RFO step: Lambda0=2.930485375D-04 Lambda=-1.10294853D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.09435179 RMS(Int)= 0.00348321 Iteration 2 RMS(Cart)= 0.00502028 RMS(Int)= 0.00119521 Iteration 3 RMS(Cart)= 0.00000854 RMS(Int)= 0.00119519 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70546 -0.03027 0.00000 -0.09185 -0.09293 2.61253 R2 2.63731 -0.00511 0.00000 0.00291 0.00059 2.63790 R3 2.07733 -0.00119 0.00000 0.00162 0.00162 2.07894 R4 4.14533 -0.00763 0.00000 -0.10235 -0.10183 4.04349 R5 2.07939 -0.00097 0.00000 0.00258 0.00258 2.08197 R6 2.81672 -0.00177 0.00000 0.00301 0.00372 2.82044 R7 2.65362 -0.00559 0.00000 -0.03204 -0.03314 2.62048 R8 3.99570 -0.00185 0.00000 0.18027 0.17991 4.17561 R9 2.08352 0.00062 0.00000 0.00211 0.00211 2.08564 R10 2.80247 0.00492 0.00000 0.03510 0.03619 2.83866 R11 2.07936 -0.00017 0.00000 0.00125 0.00125 2.08060 R12 2.06340 -0.00053 0.00000 0.00081 0.00081 2.06421 R13 2.67345 -0.00010 0.00000 -0.01703 -0.01777 2.65568 R14 2.80155 0.00127 0.00000 0.00974 0.00934 2.81088 R15 2.06897 0.00048 0.00000 0.00036 0.00036 2.06934 R16 2.81700 0.00184 0.00000 0.00585 0.00572 2.82272 R17 2.12362 0.00051 0.00000 -0.00125 -0.00125 2.12237 R18 2.12511 0.00062 0.00000 0.00048 0.00048 2.12560 R19 2.87822 -0.00365 0.00000 -0.00259 -0.00062 2.87760 R20 2.11682 0.00014 0.00000 0.00179 0.00179 2.11860 R21 2.12901 0.00019 0.00000 -0.00051 -0.00051 2.12850 R22 2.30577 0.00122 0.00000 0.00167 0.00167 2.30744 R23 2.67075 -0.00116 0.00000 -0.01124 -0.01058 2.66016 R24 2.30531 0.00228 0.00000 0.00102 0.00102 2.30633 R25 2.65205 0.00256 0.00000 0.01682 0.01764 2.66969 A1 2.04826 0.00504 0.00000 0.00458 0.00471 2.05297 A2 2.11021 -0.00332 0.00000 0.00481 0.00479 2.11500 A3 2.11271 -0.00162 0.00000 -0.01037 -0.01071 2.10200 A4 1.71103 0.00066 0.00000 -0.02469 -0.02463 1.68641 A5 2.09010 -0.00040 0.00000 0.01084 0.00854 2.09864 A6 2.04581 0.00138 0.00000 0.03000 0.03036 2.07617 A7 1.72920 -0.00124 0.00000 -0.04299 -0.04149 1.68772 A8 1.66707 0.00126 0.00000 0.03487 0.03256 1.69963 A9 2.05802 -0.00125 0.00000 -0.02552 -0.02410 2.03391 A10 1.64913 -0.00155 0.00000 -0.00236 -0.00217 1.64696 A11 2.08987 0.00223 0.00000 -0.00586 -0.00714 2.08273 A12 2.12299 -0.00296 0.00000 -0.00008 0.00016 2.12315 A13 1.72993 -0.00011 0.00000 0.00528 0.00722 1.73714 A14 1.65384 0.00241 0.00000 -0.01931 -0.02181 1.63203 A15 2.01222 0.00044 0.00000 0.01187 0.01292 2.02514 A16 2.06474 -0.00049 0.00000 0.00843 0.00840 2.07314 A17 2.10511 0.00052 0.00000 -0.00668 -0.00696 2.09815 A18 2.10316 -0.00009 0.00000 -0.00425 -0.00429 2.09887 A19 1.58427 0.00016 0.00000 -0.08009 -0.07953 1.50474 A20 1.86098 0.00076 0.00000 0.07136 0.06877 1.92975 A21 1.68526 -0.00141 0.00000 0.00410 0.00415 1.68941 A22 2.18946 0.00063 0.00000 0.02331 0.02322 2.21268 A23 2.13312 -0.00110 0.00000 -0.02607 -0.02659 2.10653 A24 1.86631 0.00058 0.00000 0.00757 0.00809 1.87440 A25 1.86967 -0.00292 0.00000 -0.05143 -0.05571 1.81396 A26 1.49876 0.00258 0.00000 0.08051 0.08187 1.58062 A27 1.85091 0.00119 0.00000 -0.03552 -0.03446 1.81645 A28 2.21184 0.00088 0.00000 -0.01630 -0.01655 2.19529 A29 1.86522 -0.00118 0.00000 -0.00221 -0.00232 1.86291 A30 2.07492 -0.00009 0.00000 0.01870 0.01925 2.09418 A31 1.91003 0.00087 0.00000 0.00991 0.01059 1.92062 A32 1.89158 0.00263 0.00000 -0.00145 -0.00145 1.89014 A33 1.98404 -0.00461 0.00000 -0.01545 -0.01658 1.96746 A34 1.85589 -0.00086 0.00000 -0.00123 -0.00141 1.85447 A35 1.91151 0.00181 0.00000 0.00666 0.00657 1.91808 A36 1.90634 0.00038 0.00000 0.00233 0.00306 1.90940 A37 1.96136 0.00135 0.00000 0.00885 0.00714 1.96849 A38 1.94441 -0.00024 0.00000 -0.01392 -0.01365 1.93075 A39 1.86085 -0.00046 0.00000 0.00946 0.01022 1.87108 A40 1.92097 -0.00055 0.00000 0.00355 0.00435 1.92532 A41 1.90684 -0.00037 0.00000 -0.00345 -0.00329 1.90355 A42 1.86565 0.00022 0.00000 -0.00493 -0.00517 1.86048 A43 2.36066 -0.00103 0.00000 -0.00989 -0.00938 2.35128 A44 1.90126 0.00104 0.00000 0.00172 0.00070 1.90196 A45 2.02126 0.00000 0.00000 0.00816 0.00868 2.02994 A46 2.35325 -0.00106 0.00000 -0.00107 -0.00080 2.35245 A47 1.90068 0.00085 0.00000 0.00117 0.00054 1.90122 A48 2.02914 0.00022 0.00000 0.00009 0.00037 2.02951 A49 1.88814 -0.00126 0.00000 -0.00471 -0.00449 1.88365 D1 -1.11834 -0.00142 0.00000 -0.04809 -0.04478 -1.16312 D2 -2.95651 -0.00023 0.00000 0.01542 0.01751 -2.93900 D3 0.63523 0.00071 0.00000 -0.01441 -0.01386 0.62137 D4 1.85906 -0.00084 0.00000 -0.05574 -0.05389 1.80518 D5 0.02090 0.00035 0.00000 0.00777 0.00840 0.02930 D6 -2.67055 0.00130 0.00000 -0.02206 -0.02297 -2.69352 D7 0.04298 0.00068 0.00000 -0.01465 -0.01457 0.02841 D8 3.03254 0.00019 0.00000 -0.03351 -0.03476 2.99778 D9 -2.93418 0.00027 0.00000 -0.00851 -0.00706 -2.94124 D10 0.05539 -0.00023 0.00000 -0.02737 -0.02726 0.02813 D11 3.00333 0.00104 0.00000 0.13903 0.13910 -3.14075 D12 0.77731 0.00011 0.00000 0.12744 0.13062 0.90793 D13 -1.14069 -0.00018 0.00000 0.10144 0.10281 -1.03788 D14 -1.15034 0.00047 0.00000 0.13210 0.13214 -1.01820 D15 2.90683 -0.00045 0.00000 0.12050 0.12366 3.03048 D16 0.98882 -0.00075 0.00000 0.09451 0.09584 1.08467 D17 0.93454 -0.00077 0.00000 0.10540 0.10597 1.04051 D18 -1.29148 -0.00169 0.00000 0.09381 0.09748 -1.19399 D19 3.07371 -0.00198 0.00000 0.06781 0.06967 -3.13981 D20 -0.79995 -0.00094 0.00000 0.04713 0.04725 -0.75270 D21 -2.96499 -0.00104 0.00000 0.04642 0.04662 -2.91837 D22 1.28873 -0.00091 0.00000 0.05411 0.05408 1.34281 D23 0.97994 0.00079 0.00000 0.04418 0.04422 1.02417 D24 -1.18510 0.00068 0.00000 0.04346 0.04359 -1.14151 D25 3.06862 0.00081 0.00000 0.05116 0.05106 3.11968 D26 2.78335 -0.00021 0.00000 0.00862 0.00907 2.79241 D27 0.61830 -0.00032 0.00000 0.00790 0.00844 0.62674 D28 -1.41116 -0.00019 0.00000 0.01560 0.01590 -1.39526 D29 1.17591 0.00043 0.00000 -0.00526 -0.00865 1.16726 D30 -1.81383 0.00087 0.00000 0.01381 0.01180 -1.80204 D31 2.97663 -0.00016 0.00000 -0.00175 -0.00304 2.97359 D32 -0.01311 0.00028 0.00000 0.01731 0.01740 0.00429 D33 -0.54151 -0.00095 0.00000 0.01918 0.01856 -0.52295 D34 2.75194 -0.00050 0.00000 0.03824 0.03900 2.79094 D35 -1.24846 0.00454 0.00000 0.13909 0.13567 -1.11279 D36 2.81395 0.00317 0.00000 0.13695 0.13603 2.94999 D37 0.73887 0.00243 0.00000 0.09690 0.09608 0.83495 D38 2.92109 0.00263 0.00000 0.14469 0.14219 3.06328 D39 0.70032 0.00126 0.00000 0.14255 0.14255 0.84287 D40 -1.37476 0.00052 0.00000 0.10250 0.10259 -1.27217 D41 0.88628 0.00166 0.00000 0.13585 0.13255 1.01883 D42 -1.33449 0.00029 0.00000 0.13370 0.13291 -1.20158 D43 2.87361 -0.00045 0.00000 0.09366 0.09295 2.96657 D44 2.47410 -0.00067 0.00000 0.01662 0.01622 2.49032 D45 -1.79211 0.00023 0.00000 0.01968 0.01945 -1.77267 D46 0.33090 -0.00044 0.00000 0.01141 0.01152 0.34242 D47 0.75929 0.00015 0.00000 0.03169 0.03255 0.79184 D48 2.77626 0.00105 0.00000 0.03476 0.03578 2.81204 D49 -1.38391 0.00038 0.00000 0.02648 0.02785 -1.35606 D50 -1.02840 -0.00102 0.00000 0.03322 0.03319 -0.99520 D51 0.98858 -0.00012 0.00000 0.03628 0.03642 1.02500 D52 3.11159 -0.00079 0.00000 0.02800 0.02849 3.14008 D53 0.26199 0.00016 0.00000 -0.13892 -0.13823 0.12376 D54 1.96913 0.00158 0.00000 -0.08074 -0.08212 1.88701 D55 -1.71567 0.00069 0.00000 -0.07344 -0.07430 -1.78997 D56 -1.54072 -0.00096 0.00000 -0.10182 -0.09996 -1.64068 D57 0.16642 0.00047 0.00000 -0.04364 -0.04385 0.12257 D58 2.76481 -0.00042 0.00000 -0.03633 -0.03603 2.72878 D59 2.04999 -0.00091 0.00000 -0.10460 -0.10276 1.94723 D60 -2.52606 0.00052 0.00000 -0.04642 -0.04665 -2.57271 D61 0.07233 -0.00037 0.00000 -0.03912 -0.03883 0.03350 D62 -1.30522 0.00061 0.00000 0.12206 0.12051 -1.18471 D63 1.84059 0.00092 0.00000 0.12241 0.12067 1.96126 D64 0.35417 -0.00031 0.00000 0.02457 0.02535 0.37952 D65 -2.78321 0.00001 0.00000 0.02493 0.02552 -2.75769 D66 3.06444 0.00017 0.00000 0.04243 0.04290 3.10734 D67 -0.07293 0.00048 0.00000 0.04278 0.04307 -0.02987 D68 1.11954 0.00258 0.00000 0.08359 0.08542 1.20496 D69 -2.03945 0.00332 0.00000 0.09862 0.10070 -1.93875 D70 3.10994 -0.00073 0.00000 0.00772 0.00701 3.11694 D71 -0.04906 0.00001 0.00000 0.02276 0.02229 -0.02677 D72 -0.52449 -0.00114 0.00000 0.00215 0.00163 -0.52285 D73 2.59970 -0.00040 0.00000 0.01718 0.01692 2.61662 D74 0.31387 -0.00152 0.00000 -0.05456 -0.05420 0.25968 D75 2.49187 -0.00127 0.00000 -0.06358 -0.06353 2.42834 D76 -1.74784 -0.00153 0.00000 -0.06954 -0.06922 -1.81706 D77 -1.82852 -0.00077 0.00000 -0.06155 -0.06112 -1.88964 D78 0.34948 -0.00052 0.00000 -0.07057 -0.07045 0.27903 D79 2.39296 -0.00078 0.00000 -0.07653 -0.07615 2.31681 D80 2.42865 -0.00097 0.00000 -0.06513 -0.06489 2.36376 D81 -1.67654 -0.00072 0.00000 -0.07415 -0.07422 -1.75076 D82 0.36694 -0.00098 0.00000 -0.08011 -0.07992 0.28703 D83 0.04212 -0.00056 0.00000 -0.02912 -0.02934 0.01278 D84 -3.09617 -0.00031 0.00000 -0.02880 -0.02917 -3.12534 D85 0.00328 0.00035 0.00000 0.00424 0.00480 0.00808 D86 3.13111 0.00092 0.00000 0.01612 0.01689 -3.13519 Item Value Threshold Converged? Maximum Force 0.030266 0.000450 NO RMS Force 0.002899 0.000300 NO Maximum Displacement 0.529040 0.001800 NO RMS Displacement 0.094410 0.001200 NO Predicted change in Energy=-7.769337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022577 0.778195 -0.236593 2 6 0 -0.712881 0.561049 0.149193 3 6 0 -1.651921 3.096165 0.237946 4 6 0 -2.508059 2.085389 -0.172295 5 1 0 -2.608715 -0.010262 -0.731629 6 1 0 -3.494846 2.331342 -0.594167 7 6 0 0.199412 1.653521 -1.448509 8 1 0 1.154226 1.378974 -0.994471 9 6 0 -0.348527 2.944394 -1.539872 10 1 0 0.156635 3.875487 -1.262379 11 1 0 -1.971611 4.148056 0.140905 12 1 0 -0.225427 -0.404463 -0.060540 13 6 0 -0.527359 2.834896 1.198967 14 1 0 0.371207 3.446030 0.915299 15 1 0 -0.842877 3.193020 2.217501 16 6 0 -0.149127 1.361845 1.275469 17 1 0 0.965235 1.248069 1.321879 18 1 0 -0.557072 0.926379 2.230783 19 6 0 -0.371774 0.848202 -2.561044 20 6 0 -1.302441 2.926428 -2.689188 21 8 0 -2.053545 3.744076 -3.195952 22 8 0 -0.220582 -0.296254 -2.958930 23 8 0 -1.281378 1.644419 -3.282342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382493 0.000000 3 C 2.394903 2.704901 0.000000 4 C 1.395917 2.376895 1.386700 0.000000 5 H 1.100129 2.167125 3.391964 2.171346 0.000000 6 H 2.169724 3.380215 2.161883 1.101008 2.507436 7 C 2.678091 2.139725 2.890119 3.024174 3.341806 8 H 3.320751 2.337318 3.513127 3.819335 4.019800 9 C 3.032062 2.943812 2.209639 2.696615 3.806797 10 H 3.923572 3.705953 2.475720 3.390180 4.798739 11 H 3.391322 3.801458 1.103672 2.154173 4.296373 12 H 2.158569 1.101732 3.791883 3.379684 2.507153 13 C 2.920022 2.511339 1.502153 2.522953 4.019226 14 H 3.764890 3.175733 2.162004 3.365171 4.851625 15 H 3.639457 3.349936 2.140695 3.116216 4.698571 16 C 2.477255 1.492511 2.518474 2.860786 3.458423 17 H 3.402445 2.159458 3.382289 3.872652 4.309688 18 H 2.873605 2.119141 3.142939 3.305214 3.723227 19 C 2.851863 2.746669 3.811359 3.435180 3.014569 20 C 3.338971 3.741525 2.952805 2.914722 3.763315 21 O 4.189895 4.808225 3.517490 3.478552 4.525059 22 O 3.436967 3.261557 4.876192 4.320892 3.278085 23 O 3.252124 3.643118 3.825872 3.372179 3.317519 6 7 8 9 10 6 H 0.000000 7 C 3.851868 0.000000 8 H 4.762470 1.092335 0.000000 9 C 3.342082 1.405325 2.237470 0.000000 10 H 4.020473 2.230158 2.701766 1.095045 0.000000 11 H 2.482141 3.669098 4.327557 2.628348 2.563772 12 H 4.296335 2.518381 2.440556 3.663116 4.461878 13 C 3.503552 2.988808 3.123877 2.746855 2.758423 14 H 4.297369 2.971564 2.921141 2.607206 2.229968 15 H 3.959913 4.110481 4.194753 3.797901 3.684338 16 C 3.953391 2.761632 2.617566 3.235795 3.585047 17 H 4.973634 2.902745 2.327731 3.576746 3.773003 18 H 4.311007 3.825989 3.679082 4.281789 4.626963 19 C 3.977673 1.487456 2.250454 2.331813 3.336195 20 C 3.090287 2.327046 3.361829 1.493720 2.250644 21 O 3.292787 3.535504 4.553023 2.507822 2.939535 22 O 4.818420 2.501877 2.924992 3.540041 4.519291 23 O 3.549308 2.357067 3.352161 2.365660 3.335535 11 12 13 14 15 11 H 0.000000 12 H 4.880078 0.000000 13 C 2.220304 3.488692 0.000000 14 H 2.565409 4.016781 1.123108 0.000000 15 H 2.549193 4.302627 1.124818 1.798261 0.000000 16 C 3.517336 2.215984 1.522758 2.178141 2.172997 17 H 4.292981 2.461629 2.181964 2.312836 2.802542 18 H 4.092397 2.670447 2.169784 2.990124 2.284628 19 C 4.555111 2.800554 4.255449 4.402918 5.343650 20 C 3.154296 4.377738 3.965713 4.007918 4.935369 21 O 3.362220 5.512095 4.740376 4.782325 5.574482 22 O 5.694468 2.900413 5.214050 5.418907 6.273573 23 O 4.296887 3.961434 4.697650 4.857678 5.730508 16 17 18 19 20 16 C 0.000000 17 H 1.121117 0.000000 18 H 1.126354 1.801945 0.000000 19 C 3.877142 4.126085 4.796045 0.000000 20 C 4.415491 4.903866 5.363011 2.280699 0.000000 21 O 5.412526 5.979455 6.295101 3.408452 1.220456 22 O 4.548025 4.702810 5.342394 1.221045 3.410111 23 O 4.704836 5.138406 5.606670 1.407697 1.412737 21 22 23 21 O 0.000000 22 O 4.442994 0.000000 23 O 2.238809 2.235194 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 0.800109 -0.583184 1.452378 2 6 0 1.268704 -1.299069 0.366462 3 6 0 1.358609 1.401049 0.233176 4 6 0 0.864863 0.809657 1.386176 5 1 0 0.245982 -1.077362 2.264176 6 1 0 0.383077 1.424250 2.162305 7 6 0 -0.234186 -0.661384 -1.016689 8 1 0 0.276757 -1.289499 -1.749904 9 6 0 -0.329364 0.740645 -1.030597 10 1 0 0.005957 1.397139 -1.840350 11 1 0 1.267181 2.493320 0.104035 12 1 0 1.067868 -2.379310 0.285476 13 6 0 2.387119 0.719689 -0.623784 14 1 0 2.181376 0.924951 -1.708639 15 1 0 3.390640 1.176686 -0.401714 16 6 0 2.451175 -0.782650 -0.383645 17 1 0 2.570631 -1.327482 -1.356163 18 1 0 3.364820 -1.018285 0.231498 19 6 0 -1.403577 -1.178976 -0.256986 20 6 0 -1.541227 1.097445 -0.233551 21 8 0 -2.076804 2.143737 0.094995 22 8 0 -1.819655 -2.291286 0.026907 23 8 0 -2.164495 -0.090419 0.209553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2644829 0.8538452 0.6480735 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5612846096 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.493967685259E-01 A.U. after 16 cycles Convg = 0.2888D-08 -V/T = 0.9990 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 -0.006708134 -0.002864049 -0.002899198 2 6 0.006466425 -0.006823466 0.008970040 3 6 0.005188416 0.003243670 0.005211302 4 6 -0.004223204 0.006260297 0.001125780 5 1 -0.000387145 -0.000289108 -0.000559359 6 1 -0.000415695 -0.000230257 0.000043265 7 6 0.004294057 0.002141927 -0.003281788 8 1 0.002262028 0.001705429 -0.001366065 9 6 0.002611830 -0.002061650 -0.003623006 10 1 -0.004048458 -0.001140774 0.002983254 11 1 0.002150981 -0.000649621 -0.000368743 12 1 0.000176468 -0.001465780 0.000804356 13 6 -0.006176826 -0.000012592 -0.005820581 14 1 -0.000858585 0.000204255 -0.000259831 15 1 -0.000872363 -0.000546424 -0.000538035 16 6 0.000323612 0.001629241 -0.001415282 17 1 0.000101336 0.000637396 -0.000698267 18 1 0.000283983 -0.000239151 -0.000069161 19 6 -0.001454133 -0.000594756 -0.001339863 20 6 0.000191348 -0.000986876 0.002294859 21 8 0.001309280 -0.001247521 0.000067260 22 8 0.000160537 0.000335775 -0.000021041 23 8 -0.000375759 0.002994036 0.000760104 ------------------------------------------------------------------- Cartesian Forces: Max 0.008970040 RMS 0.002849545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009466923 RMS 0.001598113 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 --- -0.09548 -0.00226 0.00339 0.00678 0.00755 Eigenvalues --- 0.00831 0.01031 0.01458 0.01533 0.01771 Eigenvalues --- 0.02043 0.02399 0.02586 0.02653 0.02758 Eigenvalues --- 0.03044 0.03136 0.03322 0.03451 0.03666 Eigenvalues --- 0.03724 0.03840 0.03932 0.04183 0.04404 Eigenvalues --- 0.04798 0.05822 0.06326 0.06572 0.07000 Eigenvalues --- 0.07830 0.08606 0.09684 0.10056 0.10118 Eigenvalues --- 0.11551 0.13304 0.14957 0.15594 0.19134 Eigenvalues --- 0.20291 0.23861 0.27528 0.29386 0.31014 Eigenvalues --- 0.34193 0.35328 0.37862 0.39019 0.39806 Eigenvalues --- 0.39887 0.40118 0.40333 0.40588 0.40668 Eigenvalues --- 0.42539 0.43518 0.44654 0.47852 0.49609 Eigenvalues --- 0.67943 0.94415 0.95674 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D6 1 0.62243 0.60516 -0.14027 -0.13910 -0.11449 R7 D73 D34 D3 D20 1 -0.11250 0.11199 0.10602 -0.09684 0.09233 RFO step: Lambda0=2.244806131D-04 Lambda=-5.45662295D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.09289170 RMS(Int)= 0.00365876 Iteration 2 RMS(Cart)= 0.00455481 RMS(Int)= 0.00147656 Iteration 3 RMS(Cart)= 0.00000955 RMS(Int)= 0.00147655 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61253 0.00947 0.00000 0.01217 0.01326 2.62579 R2 2.63790 0.00607 0.00000 0.00726 0.00985 2.64775 R3 2.07894 0.00067 0.00000 0.00093 0.00093 2.07987 R4 4.04349 0.00695 0.00000 0.11710 0.11732 4.16081 R5 2.08197 0.00121 0.00000 0.00213 0.00213 2.08410 R6 2.82044 -0.00119 0.00000 -0.01064 -0.01121 2.80922 R7 2.62048 0.00157 0.00000 0.01616 0.01749 2.63797 R8 4.17561 -0.00032 0.00000 -0.18172 -0.18166 3.99395 R9 2.08564 -0.00121 0.00000 -0.00097 -0.00097 2.08467 R10 2.83866 -0.00801 0.00000 -0.02801 -0.02992 2.80874 R11 2.08060 0.00030 0.00000 -0.00048 -0.00048 2.08012 R12 2.06421 0.00098 0.00000 0.00358 0.00358 2.06780 R13 2.65568 -0.00052 0.00000 0.00520 0.00530 2.66098 R14 2.81088 0.00104 0.00000 0.00427 0.00441 2.81530 R15 2.06934 -0.00208 0.00000 -0.00210 -0.00210 2.06723 R16 2.82272 -0.00289 0.00000 -0.01455 -0.01491 2.80782 R17 2.12237 -0.00051 0.00000 -0.00099 -0.00099 2.12138 R18 2.12560 -0.00042 0.00000 0.00107 0.00107 2.12667 R19 2.87760 0.00098 0.00000 -0.00178 -0.00478 2.87282 R20 2.11860 0.00001 0.00000 0.00130 0.00130 2.11990 R21 2.12850 -0.00007 0.00000 -0.00030 -0.00030 2.12820 R22 2.30744 -0.00029 0.00000 -0.00025 -0.00025 2.30719 R23 2.66016 0.00024 0.00000 0.00743 0.00787 2.66803 R24 2.30633 -0.00167 0.00000 0.00059 0.00059 2.30692 R25 2.66969 -0.00227 0.00000 -0.00947 -0.00934 2.66035 A1 2.05297 -0.00154 0.00000 0.00819 0.00648 2.05945 A2 2.11500 0.00091 0.00000 -0.00762 -0.00680 2.10820 A3 2.10200 0.00058 0.00000 -0.00035 0.00052 2.10252 A4 1.68641 0.00094 0.00000 -0.00659 -0.00922 1.67718 A5 2.09864 0.00047 0.00000 0.00517 0.00655 2.10519 A6 2.07617 -0.00161 0.00000 0.00521 0.00525 2.08142 A7 1.68772 0.00085 0.00000 0.00832 0.00996 1.69768 A8 1.69963 -0.00238 0.00000 -0.02346 -0.02265 1.67698 A9 2.03391 0.00136 0.00000 -0.00162 -0.00320 2.03071 A10 1.64696 0.00208 0.00000 0.06446 0.06225 1.70921 A11 2.08273 -0.00040 0.00000 0.01026 0.01120 2.09393 A12 2.12315 0.00049 0.00000 -0.01416 -0.01412 2.10902 A13 1.73714 -0.00006 0.00000 -0.01917 -0.01795 1.71920 A14 1.63203 -0.00229 0.00000 -0.01693 -0.01669 1.61534 A15 2.02514 -0.00001 0.00000 -0.00688 -0.00825 2.01689 A16 2.07314 -0.00058 0.00000 -0.01058 -0.01207 2.06107 A17 2.09815 -0.00005 0.00000 0.00289 0.00359 2.10174 A18 2.09887 0.00061 0.00000 0.00775 0.00851 2.10738 A19 1.50474 0.00140 0.00000 0.06554 0.06492 1.56966 A20 1.92975 -0.00177 0.00000 -0.07444 -0.07739 1.85236 A21 1.68941 0.00097 0.00000 0.05388 0.05559 1.74500 A22 2.21268 -0.00089 0.00000 -0.02574 -0.02188 2.19080 A23 2.10653 0.00102 0.00000 0.01841 0.01487 2.12140 A24 1.87440 -0.00033 0.00000 -0.01146 -0.01282 1.86159 A25 1.81396 0.00296 0.00000 0.09102 0.08864 1.90260 A26 1.58062 -0.00253 0.00000 -0.01810 -0.01727 1.56336 A27 1.81645 -0.00103 0.00000 -0.07811 -0.07758 1.73887 A28 2.19529 -0.00018 0.00000 -0.00965 -0.00795 2.18734 A29 1.86291 0.00026 0.00000 0.01295 0.01330 1.87621 A30 2.09418 0.00032 0.00000 -0.00314 -0.00506 2.08912 A31 1.92062 -0.00139 0.00000 -0.00165 -0.00147 1.91915 A32 1.89014 -0.00167 0.00000 -0.00343 -0.00258 1.88755 A33 1.96746 0.00365 0.00000 0.01724 0.01562 1.98308 A34 1.85447 0.00086 0.00000 0.00149 0.00120 1.85568 A35 1.91808 -0.00104 0.00000 -0.00347 -0.00391 1.91417 A36 1.90940 -0.00058 0.00000 -0.01120 -0.00981 1.89959 A37 1.96849 -0.00014 0.00000 0.00955 0.00832 1.97681 A38 1.93075 -0.00015 0.00000 -0.00350 -0.00270 1.92805 A39 1.87108 0.00020 0.00000 -0.00345 -0.00353 1.86755 A40 1.92532 0.00021 0.00000 -0.01021 -0.01123 1.91408 A41 1.90355 -0.00025 0.00000 0.00624 0.00803 1.91158 A42 1.86048 0.00014 0.00000 0.00137 0.00120 1.86168 A43 2.35128 0.00052 0.00000 -0.00013 -0.00010 2.35118 A44 1.90196 -0.00111 0.00000 -0.00002 -0.00010 1.90186 A45 2.02994 0.00060 0.00000 0.00017 0.00020 2.03014 A46 2.35245 0.00002 0.00000 0.00109 0.00151 2.35395 A47 1.90122 0.00095 0.00000 -0.00213 -0.00299 1.89823 A48 2.02951 -0.00097 0.00000 0.00102 0.00145 2.03096 A49 1.88365 0.00024 0.00000 0.00294 0.00281 1.88646 D1 -1.16312 0.00149 0.00000 0.01059 0.01097 -1.15215 D2 -2.93900 -0.00021 0.00000 0.00360 0.00337 -2.93563 D3 0.62137 -0.00112 0.00000 -0.01945 -0.01971 0.60166 D4 1.80518 0.00126 0.00000 0.01205 0.01238 1.81755 D5 0.02930 -0.00043 0.00000 0.00506 0.00478 0.03408 D6 -2.69352 -0.00135 0.00000 -0.01799 -0.01831 -2.71182 D7 0.02841 -0.00012 0.00000 -0.00039 -0.00043 0.02798 D8 2.99778 -0.00018 0.00000 0.00079 0.00059 2.99836 D9 -2.94124 0.00007 0.00000 -0.00107 -0.00106 -2.94230 D10 0.02813 0.00001 0.00000 0.00010 -0.00005 0.02808 D11 -3.14075 -0.00100 0.00000 0.09541 0.09252 -3.04823 D12 0.90793 -0.00026 0.00000 0.11120 0.10705 1.01498 D13 -1.03788 0.00016 0.00000 0.12011 0.12027 -0.91761 D14 -1.01820 -0.00014 0.00000 0.10109 0.09935 -0.91885 D15 3.03048 0.00060 0.00000 0.11687 0.11388 -3.13882 D16 1.08467 0.00102 0.00000 0.12578 0.12710 1.21177 D17 1.04051 0.00095 0.00000 0.09643 0.09349 1.13400 D18 -1.19399 0.00169 0.00000 0.11221 0.10802 -1.08597 D19 -3.13981 0.00211 0.00000 0.12113 0.12124 -3.01856 D20 -0.75270 0.00117 0.00000 0.07918 0.07804 -0.67466 D21 -2.91837 0.00110 0.00000 0.08819 0.08872 -2.82965 D22 1.34281 0.00090 0.00000 0.09036 0.09070 1.43352 D23 1.02417 0.00046 0.00000 0.05887 0.05510 1.07927 D24 -1.14151 0.00040 0.00000 0.06788 0.06578 -1.07573 D25 3.11968 0.00020 0.00000 0.07005 0.06776 -3.09575 D26 2.79241 0.00047 0.00000 0.05544 0.05372 2.84613 D27 0.62674 0.00040 0.00000 0.06445 0.06439 0.69113 D28 -1.39526 0.00020 0.00000 0.06662 0.06638 -1.32888 D29 1.16726 -0.00113 0.00000 -0.02182 -0.02325 1.14400 D30 -1.80204 -0.00099 0.00000 -0.02250 -0.02376 -1.82580 D31 2.97359 -0.00004 0.00000 -0.00357 -0.00335 2.97024 D32 0.00429 0.00010 0.00000 -0.00425 -0.00386 0.00044 D33 -0.52295 0.00019 0.00000 -0.04024 -0.03979 -0.56274 D34 2.79094 0.00033 0.00000 -0.04092 -0.04030 2.75064 D35 -1.11279 -0.00124 0.00000 0.11307 0.11740 -0.99539 D36 2.94999 -0.00084 0.00000 0.11069 0.11218 3.06217 D37 0.83495 -0.00025 0.00000 0.13212 0.13137 0.96632 D38 3.06328 -0.00132 0.00000 0.09059 0.09412 -3.12579 D39 0.84287 -0.00092 0.00000 0.08821 0.08889 0.93177 D40 -1.27217 -0.00033 0.00000 0.10965 0.10809 -1.16408 D41 1.01883 -0.00079 0.00000 0.10434 0.10846 1.12728 D42 -1.20158 -0.00039 0.00000 0.10196 0.10324 -1.09834 D43 2.96657 0.00020 0.00000 0.12339 0.12243 3.08900 D44 2.49032 0.00108 0.00000 0.10580 0.10469 2.59501 D45 -1.77267 0.00041 0.00000 0.10475 0.10388 -1.66878 D46 0.34242 0.00087 0.00000 0.09930 0.09971 0.44214 D47 0.79184 -0.00001 0.00000 0.04219 0.04380 0.83565 D48 2.81204 -0.00068 0.00000 0.04113 0.04299 2.85503 D49 -1.35606 -0.00023 0.00000 0.03569 0.03882 -1.31723 D50 -0.99520 0.00122 0.00000 0.07362 0.07360 -0.92161 D51 1.02500 0.00056 0.00000 0.07257 0.07278 1.09778 D52 3.14008 0.00101 0.00000 0.06713 0.06862 -3.07449 D53 0.12376 -0.00032 0.00000 -0.13072 -0.13129 -0.00754 D54 1.88701 -0.00135 0.00000 -0.08669 -0.08702 1.79999 D55 -1.78997 -0.00049 0.00000 -0.08609 -0.08693 -1.87689 D56 -1.64068 -0.00028 0.00000 -0.14379 -0.14416 -1.78484 D57 0.12257 -0.00130 0.00000 -0.09976 -0.09988 0.02269 D58 2.72878 -0.00044 0.00000 -0.09916 -0.09979 2.62899 D59 1.94723 -0.00011 0.00000 -0.10554 -0.10549 1.84174 D60 -2.57271 -0.00114 0.00000 -0.06151 -0.06121 -2.63391 D61 0.03350 -0.00028 0.00000 -0.06090 -0.06112 -0.02761 D62 -1.18471 -0.00144 0.00000 -0.00677 -0.00931 -1.19402 D63 1.96126 -0.00142 0.00000 -0.01092 -0.01401 1.94726 D64 0.37952 0.00089 0.00000 0.10389 0.10414 0.48366 D65 -2.75769 0.00091 0.00000 0.09974 0.09945 -2.65824 D66 3.10734 0.00018 0.00000 0.05553 0.05649 -3.11936 D67 -0.02987 0.00020 0.00000 0.05139 0.05179 0.02192 D68 1.20496 -0.00205 0.00000 -0.01375 -0.01116 1.19381 D69 -1.93875 -0.00269 0.00000 -0.02218 -0.01883 -1.95758 D70 3.11694 0.00090 0.00000 0.06013 0.05910 -3.10715 D71 -0.02677 0.00027 0.00000 0.05169 0.05142 0.02465 D72 -0.52285 0.00153 0.00000 0.05788 0.05766 -0.46519 D73 2.61662 0.00090 0.00000 0.04945 0.04999 2.66661 D74 0.25968 0.00018 0.00000 -0.10622 -0.10681 0.15287 D75 2.42834 0.00005 0.00000 -0.11155 -0.11282 2.31552 D76 -1.81706 0.00019 0.00000 -0.11208 -0.11314 -1.93020 D77 -1.88964 0.00017 0.00000 -0.11369 -0.11309 -2.00273 D78 0.27903 0.00003 0.00000 -0.11903 -0.11910 0.15993 D79 2.31681 0.00018 0.00000 -0.11955 -0.11943 2.19739 D80 2.36376 0.00005 0.00000 -0.10704 -0.10674 2.25702 D81 -1.75076 -0.00008 0.00000 -0.11238 -0.11275 -1.86351 D82 0.28703 0.00006 0.00000 -0.11290 -0.11307 0.17395 D83 0.01278 -0.00001 0.00000 -0.01806 -0.01931 -0.00653 D84 -3.12534 0.00001 0.00000 -0.02135 -0.02303 3.13481 D85 0.00808 -0.00017 0.00000 -0.01984 -0.01876 -0.01067 D86 -3.13519 -0.00067 0.00000 -0.02652 -0.02483 3.12317 Item Value Threshold Converged? Maximum Force 0.009467 0.000450 NO RMS Force 0.001598 0.000300 NO Maximum Displacement 0.305145 0.001800 NO RMS Displacement 0.092804 0.001200 NO Predicted change in Energy=-4.304648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017835 0.721208 -0.187972 2 6 0 -0.702782 0.532390 0.219110 3 6 0 -1.656010 3.069113 0.144041 4 6 0 -2.517906 2.029864 -0.210613 5 1 0 -2.593528 -0.103966 -0.634100 6 1 0 -3.503913 2.242205 -0.651470 7 6 0 0.221479 1.580022 -1.482703 8 1 0 1.212594 1.287525 -1.122871 9 6 0 -0.301322 2.887422 -1.468016 10 1 0 0.228028 3.776370 -1.112700 11 1 0 -1.960931 4.117073 -0.016464 12 1 0 -0.203436 -0.439930 0.072310 13 6 0 -0.585612 2.860189 1.153868 14 1 0 0.296877 3.512490 0.917405 15 1 0 -0.974131 3.203581 2.152682 16 6 0 -0.135052 1.413200 1.273514 17 1 0 0.985657 1.364662 1.263726 18 1 0 -0.467762 0.996159 2.265329 19 6 0 -0.438579 0.868730 -2.613130 20 6 0 -1.251124 3.001576 -2.604916 21 8 0 -1.941802 3.897620 -3.063545 22 8 0 -0.382058 -0.263866 -3.065517 23 8 0 -1.314857 1.761322 -3.267935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389509 0.000000 3 C 2.398710 2.710949 0.000000 4 C 1.401129 2.392022 1.395953 0.000000 5 H 1.100620 2.169755 3.398952 2.176762 0.000000 6 H 2.176394 3.395249 2.175170 1.100752 2.516669 7 C 2.725512 2.201808 2.896317 3.053654 3.388246 8 H 3.410341 2.457602 3.606662 3.911511 4.081876 9 C 3.045884 2.924677 2.113508 2.688812 3.859796 10 H 3.902952 3.628158 2.372595 3.377010 4.821540 11 H 3.400669 3.806361 1.103159 2.168953 4.312636 12 H 2.169801 1.102861 3.798486 3.396572 2.514842 13 C 2.902936 2.511205 1.486321 2.506992 4.001846 14 H 3.790911 3.219928 2.146728 3.375442 4.882660 15 H 3.567934 3.308715 2.125483 3.057125 4.618275 16 C 2.481868 1.486577 2.516162 2.874178 3.461920 17 H 3.397415 2.152841 3.337252 3.858902 4.309197 18 H 2.914964 2.111239 3.195142 3.376674 3.759767 19 C 2.897793 2.864351 3.731731 3.382887 3.083262 20 C 3.410211 3.791132 2.779435 2.877785 3.915426 21 O 4.285358 4.861663 3.325163 3.458270 4.726483 22 O 3.453463 3.394947 4.799268 4.239519 3.290587 23 O 3.325986 3.747585 3.669916 3.296462 3.471511 6 7 8 9 10 6 H 0.000000 7 C 3.874014 0.000000 8 H 4.835191 1.094231 0.000000 9 C 3.367438 1.408131 2.229515 0.000000 10 H 4.061254 2.227305 2.676531 1.093933 0.000000 11 H 2.509812 3.653683 4.393374 2.524548 2.471710 12 H 4.314030 2.584342 2.533318 3.667895 4.400863 13 C 3.486779 3.040022 3.300055 2.637392 2.576573 14 H 4.303603 3.082311 3.154637 2.537477 2.048341 15 H 3.897090 4.157096 4.379758 3.696225 3.526470 16 C 3.967624 2.784183 2.752201 3.117204 3.377931 17 H 4.959264 2.858884 2.398603 3.381941 3.469544 18 H 4.390736 3.855346 3.793203 4.188370 4.429986 19 C 3.889836 1.489792 2.263324 2.324918 3.339165 20 C 3.076955 2.334254 3.347288 1.485832 2.239398 21 O 3.316428 3.542614 4.530897 2.501477 2.920387 22 O 4.674826 2.503893 2.953575 3.533999 4.528709 23 O 3.445157 2.362256 3.348700 2.352671 3.329557 11 12 13 14 15 11 H 0.000000 12 H 4.884971 0.000000 13 C 2.200212 3.493796 0.000000 14 H 2.517008 4.072606 1.122586 0.000000 15 H 2.552143 4.265804 1.125386 1.799109 0.000000 16 C 3.508391 2.209447 1.520229 2.172647 2.163897 17 H 4.230488 2.467785 2.171994 2.281999 2.830659 18 H 4.144422 2.634682 2.173440 2.955248 2.267556 19 C 4.428539 2.996576 4.263544 4.471582 5.333977 20 C 2.906585 4.484323 3.819863 3.881248 4.769933 21 O 3.055033 5.627597 4.549955 4.583446 5.350430 22 O 5.566165 3.147835 5.253986 5.530415 6.293119 23 O 4.066821 4.151868 4.614288 4.814702 5.619546 16 17 18 19 20 16 C 0.000000 17 H 1.121803 0.000000 18 H 1.126195 1.803172 0.000000 19 C 3.936316 4.159857 4.880210 0.000000 20 C 4.337139 4.759103 5.324907 2.282396 0.000000 21 O 5.314770 5.806132 6.244051 3.411265 1.220767 22 O 4.658407 4.823390 5.478406 1.220911 3.410359 23 O 4.705092 5.097613 5.649784 1.411862 1.407795 21 22 23 21 O 0.000000 22 O 4.444184 0.000000 23 O 2.235756 2.238856 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 0.863854 -0.729383 1.427254 2 6 0 1.354411 -1.348528 0.284123 3 6 0 1.245463 1.360081 0.312659 4 6 0 0.823152 0.670956 1.450835 5 1 0 0.371522 -1.315364 2.218203 6 1 0 0.320809 1.200153 2.275005 7 6 0 -0.270960 -0.696799 -1.050559 8 1 0 0.149969 -1.304071 -1.857640 9 6 0 -0.275927 0.710512 -1.002769 10 1 0 0.123467 1.371140 -1.777846 11 1 0 1.077097 2.447368 0.232545 12 1 0 1.229803 -2.434260 0.135932 13 6 0 2.321098 0.812129 -0.554467 14 1 0 2.150592 1.123381 -1.619479 15 1 0 3.296003 1.278686 -0.240817 16 6 0 2.453768 -0.700382 -0.478264 17 1 0 2.517184 -1.126511 -1.514041 18 1 0 3.416769 -0.968089 0.040655 19 6 0 -1.450329 -1.155056 -0.264067 20 6 0 -1.471488 1.126907 -0.224988 21 8 0 -1.964409 2.198734 0.088841 22 8 0 -1.910787 -2.244831 0.037580 23 8 0 -2.151237 -0.025784 0.212197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561567 0.8636972 0.6545634 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0779677867 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.500205616823E-01 A.U. after 15 cycles Convg = 0.7178D-08 -V/T = 0.9989 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 -0.004206828 0.004547460 -0.002624168 2 6 0.004286272 -0.002247781 -0.002853385 3 6 -0.002258907 0.000221600 -0.002868472 4 6 0.001847800 -0.003369726 0.001477863 5 1 -0.000364868 0.000333379 0.000093610 6 1 0.000323922 -0.000090187 0.000333345 7 6 -0.002320949 -0.002225822 0.001854533 8 1 -0.002820669 -0.001436710 0.000624655 9 6 0.003135726 0.004736676 -0.001567215 10 1 0.000945498 0.001088333 -0.001108778 11 1 -0.001044391 -0.000110615 -0.000335046 12 1 -0.000873571 0.000246507 -0.000118260 13 6 0.000525649 -0.000262599 0.007577502 14 1 0.000450815 0.000954673 0.001778932 15 1 -0.000478604 0.000233650 0.000359423 16 6 0.002857236 0.000143620 -0.000434453 17 1 0.000307396 -0.000382938 -0.000378342 18 1 0.000229403 0.000385841 0.000471241 19 6 0.000765081 -0.000111470 0.001179259 20 6 -0.001527030 -0.001599505 -0.002808174 21 8 0.000101203 -0.000323655 0.000054043 22 8 -0.000152930 0.001586100 -0.000310838 23 8 0.000272746 -0.002316832 -0.000397275 ------------------------------------------------------------------- Cartesian Forces: Max 0.007577502 RMS 0.001965912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006521874 RMS 0.001229258 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 --- -0.09510 -0.00183 0.00416 0.00678 0.00800 Eigenvalues --- 0.00890 0.01031 0.01458 0.01546 0.01773 Eigenvalues --- 0.02063 0.02397 0.02613 0.02727 0.02758 Eigenvalues --- 0.03093 0.03203 0.03322 0.03546 0.03671 Eigenvalues --- 0.03743 0.03846 0.03943 0.04197 0.04405 Eigenvalues --- 0.05364 0.05782 0.06319 0.06566 0.07000 Eigenvalues --- 0.07807 0.08615 0.09685 0.10059 0.10100 Eigenvalues --- 0.11519 0.13231 0.14944 0.15560 0.19056 Eigenvalues --- 0.20331 0.24133 0.27526 0.29379 0.30996 Eigenvalues --- 0.34096 0.35285 0.37810 0.39012 0.39800 Eigenvalues --- 0.39886 0.40116 0.40329 0.40604 0.40695 Eigenvalues --- 0.42529 0.43517 0.44638 0.47895 0.49421 Eigenvalues --- 0.67760 0.94422 0.95672 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 R7 1 0.61751 0.61019 -0.14166 -0.13572 -0.11515 D6 D73 D34 D3 D20 1 -0.11454 0.11183 0.10644 -0.09668 0.09124 RFO step: Lambda0=4.692556465D-06 Lambda=-4.23574444D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09565492 RMS(Int)= 0.00936453 Iteration 2 RMS(Cart)= 0.00934802 RMS(Int)= 0.00150511 Iteration 3 RMS(Cart)= 0.00012990 RMS(Int)= 0.00149997 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00149997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62579 0.00273 0.00000 0.02437 0.02414 2.64993 R2 2.64775 -0.00435 0.00000 -0.01285 -0.01369 2.63406 R3 2.07987 -0.00010 0.00000 -0.00057 -0.00057 2.07930 R4 4.16081 -0.00313 0.00000 -0.10800 -0.10768 4.05313 R5 2.08410 -0.00060 0.00000 -0.00006 -0.00006 2.08405 R6 2.80922 0.00331 0.00000 -0.00480 -0.00286 2.80637 R7 2.63797 -0.00035 0.00000 0.00443 0.00387 2.64184 R8 3.99395 0.00413 0.00000 0.11780 0.11696 4.11091 R9 2.08467 0.00023 0.00000 -0.00157 -0.00157 2.08310 R10 2.80874 0.00652 0.00000 0.02784 0.02730 2.83604 R11 2.08012 -0.00044 0.00000 -0.00084 -0.00084 2.07928 R12 2.06780 -0.00197 0.00000 -0.00408 -0.00408 2.06371 R13 2.66098 0.00246 0.00000 0.00521 0.00328 2.66426 R14 2.81530 -0.00094 0.00000 0.00146 0.00137 2.81666 R15 2.06723 0.00098 0.00000 -0.00445 -0.00445 2.06279 R16 2.80782 0.00326 0.00000 0.01092 0.01047 2.81828 R17 2.12138 0.00053 0.00000 -0.00245 -0.00245 2.11893 R18 2.12667 0.00056 0.00000 0.00258 0.00258 2.12926 R19 2.87282 0.00189 0.00000 0.00520 0.00699 2.87981 R20 2.11990 0.00033 0.00000 0.00202 0.00202 2.12192 R21 2.12820 0.00020 0.00000 0.00029 0.00029 2.12849 R22 2.30719 -0.00136 0.00000 -0.00229 -0.00229 2.30489 R23 2.66803 -0.00148 0.00000 -0.01001 -0.00914 2.65889 R24 2.30692 -0.00032 0.00000 -0.00186 -0.00186 2.30505 R25 2.66035 0.00057 0.00000 -0.00147 -0.00081 2.65954 A1 2.05945 -0.00010 0.00000 -0.00444 -0.00577 2.05367 A2 2.10820 0.00053 0.00000 -0.00021 0.00043 2.10863 A3 2.10252 -0.00039 0.00000 0.00283 0.00341 2.10593 A4 1.67718 -0.00128 0.00000 -0.03089 -0.02962 1.64756 A5 2.10519 0.00034 0.00000 -0.01363 -0.01408 2.09111 A6 2.08142 -0.00039 0.00000 0.01065 0.00924 2.09066 A7 1.69768 -0.00031 0.00000 -0.00411 -0.00478 1.69289 A8 1.67698 0.00190 0.00000 0.04846 0.04706 1.72404 A9 2.03071 -0.00004 0.00000 -0.00146 0.00037 2.03108 A10 1.70921 -0.00170 0.00000 -0.04041 -0.03757 1.67164 A11 2.09393 -0.00054 0.00000 -0.01607 -0.01740 2.07653 A12 2.10902 -0.00034 0.00000 -0.03073 -0.03269 2.07634 A13 1.71920 0.00029 0.00000 -0.02861 -0.03117 1.68803 A14 1.61534 0.00243 0.00000 0.09867 0.09611 1.71145 A15 2.01689 0.00054 0.00000 0.03707 0.04006 2.05695 A16 2.06107 0.00210 0.00000 0.00439 0.00275 2.06383 A17 2.10174 -0.00110 0.00000 -0.00403 -0.00327 2.09847 A18 2.10738 -0.00100 0.00000 0.00109 0.00187 2.10925 A19 1.56966 -0.00150 0.00000 -0.04963 -0.04971 1.51995 A20 1.85236 0.00188 0.00000 0.03881 0.03707 1.88943 A21 1.74500 -0.00036 0.00000 0.02661 0.02779 1.77279 A22 2.19080 0.00075 0.00000 0.01662 0.01578 2.20658 A23 2.12140 -0.00081 0.00000 -0.02494 -0.02422 2.09717 A24 1.86159 0.00008 0.00000 0.00289 0.00296 1.86454 A25 1.90260 -0.00226 0.00000 -0.04161 -0.04275 1.85985 A26 1.56336 0.00094 0.00000 -0.00812 -0.00696 1.55640 A27 1.73887 0.00164 0.00000 0.00823 0.00789 1.74676 A28 2.18734 0.00086 0.00000 0.01713 0.01455 2.20189 A29 1.87621 -0.00162 0.00000 -0.01174 -0.01040 1.86580 A30 2.08912 0.00069 0.00000 0.01883 0.01897 2.10809 A31 1.91915 0.00097 0.00000 0.02282 0.02550 1.94465 A32 1.88755 0.00075 0.00000 -0.02255 -0.02037 1.86718 A33 1.98308 -0.00226 0.00000 -0.00606 -0.01434 1.96874 A34 1.85568 -0.00083 0.00000 -0.01144 -0.01249 1.84318 A35 1.91417 0.00025 0.00000 0.01461 0.01778 1.93195 A36 1.89959 0.00122 0.00000 0.00132 0.00257 1.90216 A37 1.97681 0.00061 0.00000 0.01578 0.01007 1.98689 A38 1.92805 -0.00002 0.00000 -0.01227 -0.01073 1.91732 A39 1.86755 -0.00032 0.00000 -0.00296 -0.00112 1.86643 A40 1.91408 0.00019 0.00000 0.00844 0.01104 1.92512 A41 1.91158 -0.00060 0.00000 -0.00773 -0.00695 1.90463 A42 1.86168 0.00008 0.00000 -0.00271 -0.00359 1.85810 A43 2.35118 0.00005 0.00000 0.00431 0.00458 2.35576 A44 1.90186 0.00155 0.00000 0.00476 0.00420 1.90606 A45 2.03014 -0.00160 0.00000 -0.00906 -0.00878 2.02136 A46 2.35395 0.00006 0.00000 -0.00287 -0.00233 2.35162 A47 1.89823 0.00017 0.00000 0.00725 0.00614 1.90437 A48 2.03096 -0.00023 0.00000 -0.00444 -0.00390 2.02707 A49 1.88646 -0.00017 0.00000 -0.00335 -0.00311 1.88335 D1 -1.15215 -0.00109 0.00000 -0.02687 -0.02587 -1.17802 D2 -2.93563 0.00000 0.00000 0.00066 0.00088 -2.93474 D3 0.60166 0.00029 0.00000 0.01367 0.01336 0.61502 D4 1.81755 -0.00088 0.00000 -0.03852 -0.03774 1.77981 D5 0.03408 0.00021 0.00000 -0.01100 -0.01099 0.02309 D6 -2.71182 0.00050 0.00000 0.00202 0.00149 -2.71033 D7 0.02798 0.00015 0.00000 -0.03669 -0.03658 -0.00860 D8 2.99836 0.00001 0.00000 -0.02710 -0.02729 2.97107 D9 -2.94230 -0.00015 0.00000 -0.02477 -0.02443 -2.96673 D10 0.02808 -0.00029 0.00000 -0.01517 -0.01514 0.01294 D11 -3.04823 0.00011 0.00000 0.08106 0.08087 -2.96736 D12 1.01498 -0.00055 0.00000 0.07290 0.07487 1.08985 D13 -0.91761 -0.00106 0.00000 0.04822 0.04820 -0.86941 D14 -0.91885 0.00012 0.00000 0.05948 0.05956 -0.85929 D15 -3.13882 -0.00054 0.00000 0.05132 0.05355 -3.08527 D16 1.21177 -0.00105 0.00000 0.02664 0.02688 1.23866 D17 1.13400 0.00040 0.00000 0.06690 0.06883 1.20283 D18 -1.08597 -0.00026 0.00000 0.05873 0.06283 -1.02314 D19 -3.01856 -0.00078 0.00000 0.03405 0.03616 -2.98241 D20 -0.67466 0.00057 0.00000 0.11654 0.11746 -0.55720 D21 -2.82965 -0.00012 0.00000 0.10328 0.10381 -2.72584 D22 1.43352 -0.00002 0.00000 0.11453 0.11417 1.54768 D23 1.07927 0.00012 0.00000 0.11135 0.11309 1.19236 D24 -1.07573 -0.00057 0.00000 0.09809 0.09945 -0.97628 D25 -3.09575 -0.00048 0.00000 0.10934 0.10981 -2.98594 D26 2.84613 0.00076 0.00000 0.13188 0.13283 2.97896 D27 0.69113 0.00007 0.00000 0.11862 0.11919 0.81032 D28 -1.32888 0.00017 0.00000 0.12987 0.12955 -1.19934 D29 1.14400 0.00048 0.00000 0.02135 0.02014 1.16415 D30 -1.82580 0.00063 0.00000 0.01224 0.01132 -1.81448 D31 2.97024 -0.00040 0.00000 -0.04303 -0.04371 2.92653 D32 0.00044 -0.00025 0.00000 -0.05213 -0.05253 -0.05209 D33 -0.56274 -0.00127 0.00000 -0.06370 -0.06271 -0.62545 D34 2.75064 -0.00112 0.00000 -0.07280 -0.07153 2.67911 D35 -0.99539 0.00016 0.00000 0.04147 0.04007 -0.95532 D36 3.06217 -0.00061 0.00000 0.03692 0.03713 3.09930 D37 0.96632 -0.00164 0.00000 0.01857 0.01845 0.98478 D38 -3.12579 0.00109 0.00000 0.07627 0.07352 -3.05227 D39 0.93177 0.00032 0.00000 0.07173 0.07059 1.00236 D40 -1.16408 -0.00071 0.00000 0.05338 0.05191 -1.11217 D41 1.12728 0.00004 0.00000 0.02342 0.01865 1.14594 D42 -1.09834 -0.00073 0.00000 0.01887 0.01572 -1.08262 D43 3.08900 -0.00176 0.00000 0.00052 -0.00296 3.08604 D44 2.59501 0.00054 0.00000 0.22056 0.21952 2.81454 D45 -1.66878 0.00049 0.00000 0.20656 0.20655 -1.46224 D46 0.44214 0.00110 0.00000 0.18841 0.18698 0.62912 D47 0.83565 0.00109 0.00000 0.21214 0.21226 1.04791 D48 2.85503 0.00104 0.00000 0.19814 0.19929 3.05432 D49 -1.31723 0.00165 0.00000 0.17999 0.17972 -1.13751 D50 -0.92161 -0.00052 0.00000 0.19022 0.18874 -0.73287 D51 1.09778 -0.00057 0.00000 0.17622 0.17576 1.27354 D52 -3.07449 0.00004 0.00000 0.15807 0.15620 -2.91829 D53 -0.00754 0.00032 0.00000 -0.06643 -0.06754 -0.07508 D54 1.79999 0.00019 0.00000 -0.10205 -0.10421 1.69578 D55 -1.87689 0.00017 0.00000 -0.05233 -0.05407 -1.93097 D56 -1.78484 0.00046 0.00000 -0.03963 -0.03890 -1.82374 D57 0.02269 0.00034 0.00000 -0.07525 -0.07558 -0.05288 D58 2.62899 0.00031 0.00000 -0.02554 -0.02543 2.60356 D59 1.84174 0.00069 0.00000 -0.02040 -0.01977 1.82197 D60 -2.63391 0.00056 0.00000 -0.05602 -0.05645 -2.69036 D61 -0.02761 0.00054 0.00000 -0.00630 -0.00631 -0.03392 D62 -1.19402 0.00120 0.00000 0.05605 0.05559 -1.13843 D63 1.94726 0.00153 0.00000 0.05925 0.05874 2.00600 D64 0.48366 -0.00103 0.00000 0.00746 0.00772 0.49138 D65 -2.65824 -0.00070 0.00000 0.01066 0.01087 -2.64737 D66 -3.11936 -0.00072 0.00000 0.00283 0.00294 -3.11642 D67 0.02192 -0.00040 0.00000 0.00602 0.00610 0.02802 D68 1.19381 0.00159 0.00000 0.05970 0.06044 1.25424 D69 -1.95758 0.00185 0.00000 0.05090 0.05166 -1.90592 D70 -3.10715 -0.00073 0.00000 0.01370 0.01365 -3.09350 D71 0.02465 -0.00047 0.00000 0.00490 0.00487 0.02952 D72 -0.46519 -0.00063 0.00000 0.06022 0.05961 -0.40558 D73 2.66661 -0.00037 0.00000 0.05143 0.05084 2.71744 D74 0.15287 -0.00110 0.00000 -0.20250 -0.20220 -0.04933 D75 2.31552 -0.00053 0.00000 -0.20076 -0.20042 2.11510 D76 -1.93020 -0.00067 0.00000 -0.20364 -0.20246 -2.13266 D77 -2.00273 -0.00093 0.00000 -0.23909 -0.23890 -2.24163 D78 0.15993 -0.00036 0.00000 -0.23735 -0.23712 -0.07719 D79 2.19739 -0.00050 0.00000 -0.24022 -0.23916 1.95823 D80 2.25702 -0.00077 0.00000 -0.23422 -0.23528 2.02174 D81 -1.86351 -0.00020 0.00000 -0.23248 -0.23350 -2.09700 D82 0.17395 -0.00034 0.00000 -0.23536 -0.23554 -0.06159 D83 -0.00653 0.00013 0.00000 -0.00283 -0.00290 -0.00943 D84 3.13481 0.00039 0.00000 -0.00029 -0.00041 3.13440 D85 -0.01067 0.00017 0.00000 -0.00125 -0.00119 -0.01186 D86 3.12317 0.00038 0.00000 -0.00822 -0.00814 3.11503 Item Value Threshold Converged? Maximum Force 0.006522 0.000450 NO RMS Force 0.001229 0.000300 NO Maximum Displacement 0.614225 0.001800 NO RMS Displacement 0.098440 0.001200 NO Predicted change in Energy=-4.396812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.978603 0.742316 -0.188713 2 6 0 -0.647870 0.570538 0.218768 3 6 0 -1.635739 3.089602 0.149829 4 6 0 -2.480921 2.041960 -0.227697 5 1 0 -2.545552 -0.091805 -0.628607 6 1 0 -3.458677 2.244395 -0.689961 7 6 0 0.179137 1.533918 -1.509881 8 1 0 1.154256 1.173627 -1.175292 9 6 0 -0.259575 2.873742 -1.521079 10 1 0 0.297869 3.737079 -1.153043 11 1 0 -1.940610 4.126431 -0.067344 12 1 0 -0.153085 -0.405031 0.078449 13 6 0 -0.653122 2.865977 1.261927 14 1 0 0.168066 3.629230 1.242439 15 1 0 -1.205235 3.039355 2.228718 16 6 0 -0.077000 1.455153 1.266137 17 1 0 1.040980 1.490574 1.167603 18 1 0 -0.294673 0.970575 2.259345 19 6 0 -0.538854 0.835467 -2.613641 20 6 0 -1.210691 3.009054 -2.661805 21 8 0 -1.840366 3.932819 -3.149691 22 8 0 -0.564076 -0.307764 -3.037960 23 8 0 -1.359665 1.757744 -3.288471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402283 0.000000 3 C 2.396229 2.706717 0.000000 4 C 1.393885 2.392590 1.398003 0.000000 5 H 1.100317 2.181270 3.399275 2.172063 0.000000 6 H 2.167512 3.395323 2.177779 1.100307 2.509062 7 C 2.651030 2.144824 2.910080 2.996333 3.292955 8 H 3.312728 2.356857 3.634691 3.855704 3.948261 9 C 3.045198 2.912488 2.175398 2.701680 3.849243 10 H 3.883408 3.578166 2.419823 3.383987 4.797961 11 H 3.386503 3.794391 1.102327 2.159321 4.298195 12 H 2.172624 1.102831 3.796817 3.391211 2.514347 13 C 2.893300 2.521358 1.500768 2.497765 3.987967 14 H 3.871777 3.327048 2.176858 3.420213 4.970980 15 H 3.423223 3.231967 2.123591 2.942133 4.445775 16 C 2.498163 1.485065 2.519372 2.890453 3.475181 17 H 3.393724 2.144521 3.279875 3.828142 4.312019 18 H 2.980052 2.109202 3.277009 3.480362 3.812529 19 C 2.821671 2.846860 3.731092 3.304539 2.971032 20 C 3.441507 3.815865 2.844722 2.910951 3.940949 21 O 4.354975 4.906474 3.411703 3.538885 4.801120 22 O 3.349890 3.374123 4.780434 4.134377 3.126958 23 O 3.320042 3.770521 3.697563 3.272053 3.449933 6 7 8 9 10 6 H 0.000000 7 C 3.796147 0.000000 8 H 4.760382 1.092070 0.000000 9 C 3.364682 1.409866 2.238053 0.000000 10 H 4.068683 2.235028 2.702811 1.091579 0.000000 11 H 2.496845 3.646280 4.418687 2.551167 2.518159 12 H 4.305444 2.528377 2.402741 3.649683 4.344768 13 C 3.473812 3.185899 3.474291 2.810705 2.737751 14 H 4.336497 3.459150 3.584408 2.896666 2.401419 15 H 3.772088 4.261449 4.542623 3.870746 3.765959 16 C 3.985594 2.788922 2.748785 3.132779 3.346662 17 H 4.926023 2.813107 2.366948 3.291445 3.314272 18 H 4.509096 3.840432 3.733276 4.232598 4.432724 19 C 3.769746 1.490514 2.247182 2.329432 3.354521 20 C 3.086472 2.331218 3.342378 1.491371 2.254360 21 O 3.394109 3.538657 4.525390 2.504580 2.932058 22 O 4.517225 2.505830 2.935424 3.537743 4.544955 23 O 3.375638 2.362497 3.335644 2.362059 3.350409 11 12 13 14 15 11 H 0.000000 12 H 4.873463 0.000000 13 C 2.239047 3.514277 0.000000 14 H 2.531651 4.211089 1.121288 0.000000 15 H 2.644695 4.194576 1.126753 1.790713 0.000000 16 C 3.519509 2.208319 1.523928 2.187974 2.170063 17 H 4.166859 2.491056 2.184173 2.311153 2.927485 18 H 4.252296 2.582372 2.171607 2.883864 2.260511 19 C 4.390785 2.989148 4.376763 4.813959 5.361868 20 C 2.917626 4.503721 3.965732 4.186731 4.890620 21 O 3.090047 5.664340 4.691489 4.839088 5.488984 22 O 5.511940 3.144897 5.345052 5.861550 6.273132 23 O 4.040276 4.179663 4.736402 5.134741 5.666194 16 17 18 19 20 16 C 0.000000 17 H 1.122872 0.000000 18 H 1.126348 1.801740 0.000000 19 C 3.956008 4.150042 4.880971 0.000000 20 C 4.373625 4.694696 5.404832 2.275558 0.000000 21 O 5.361699 5.736352 6.357808 3.402186 1.219780 22 O 4.676576 4.847368 5.456021 1.219696 3.400130 23 O 4.741439 5.068636 5.703692 1.407025 1.407366 21 22 23 21 O 0.000000 22 O 4.429892 0.000000 23 O 2.231879 2.227564 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 0.854506 -0.794577 1.354574 2 6 0 1.367966 -1.340404 0.169320 3 6 0 1.251832 1.355972 0.375194 4 6 0 0.791790 0.594379 1.453501 5 1 0 0.358139 -1.433221 2.100530 6 1 0 0.253256 1.066570 2.288780 7 6 0 -0.273438 -0.677405 -1.041667 8 1 0 0.135519 -1.301301 -1.839242 9 6 0 -0.302678 0.731861 -1.012734 10 1 0 0.121694 1.400428 -1.764048 11 1 0 1.024281 2.434196 0.347298 12 1 0 1.255762 -2.419027 -0.031229 13 6 0 2.438043 0.869260 -0.404757 14 1 0 2.496640 1.361286 -1.410621 15 1 0 3.358270 1.205962 0.151468 16 6 0 2.470690 -0.647878 -0.544701 17 1 0 2.465161 -0.939304 -1.629082 18 1 0 3.435933 -1.037514 -0.114413 19 6 0 -1.441972 -1.149735 -0.246014 20 6 0 -1.516012 1.124609 -0.239586 21 8 0 -2.041636 2.185849 0.052565 22 8 0 -1.882324 -2.241123 0.074330 23 8 0 -2.169667 -0.036548 0.213326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2733410 0.8476063 0.6429000 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1564313506 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.499986259221E-01 A.U. after 15 cycles Convg = 0.5233D-08 -V/T = 0.9989 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 0.005322712 -0.000246299 0.002156147 2 6 -0.008206796 -0.002300920 -0.006975589 3 6 0.002908729 -0.002244917 0.001160657 4 6 0.000124396 0.001170331 0.001950110 5 1 0.000168762 -0.000120453 0.000439198 6 1 0.000148201 0.000534660 -0.000436413 7 6 0.000766967 -0.001363351 0.002940897 8 1 0.001636075 0.000836985 -0.000212188 9 6 -0.003000980 -0.000112469 0.002678579 10 1 0.000081869 0.000313542 0.000280605 11 1 0.001812295 0.000278990 0.002250865 12 1 -0.000696848 -0.000334703 0.000758391 13 6 -0.005322656 0.000582084 -0.006756765 14 1 -0.000120219 -0.000838265 -0.003122418 15 1 -0.000457952 -0.000260983 -0.000360040 16 6 0.002691971 0.002558295 0.000440037 17 1 -0.000198699 0.000850469 -0.000327172 18 1 0.000298731 0.000617462 0.000605837 19 6 0.000628381 0.000300116 0.000127772 20 6 0.002145940 0.000454156 0.003183173 21 8 -0.001288602 0.001773064 -0.000221866 22 8 0.001059226 -0.002904453 -0.000500043 23 8 -0.000501502 0.000456659 -0.000059773 ------------------------------------------------------------------- Cartesian Forces: Max 0.008206796 RMS 0.002242772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010799877 RMS 0.001467963 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 --- -0.09469 -0.00031 0.00402 0.00679 0.00796 Eigenvalues --- 0.00878 0.01051 0.01460 0.01586 0.01781 Eigenvalues --- 0.02068 0.02404 0.02625 0.02741 0.02849 Eigenvalues --- 0.03111 0.03236 0.03330 0.03560 0.03664 Eigenvalues --- 0.03734 0.03836 0.03942 0.04202 0.04396 Eigenvalues --- 0.05516 0.05822 0.06310 0.06553 0.07012 Eigenvalues --- 0.07790 0.08618 0.09707 0.10031 0.10088 Eigenvalues --- 0.11497 0.13235 0.14917 0.15348 0.19007 Eigenvalues --- 0.20330 0.24285 0.27525 0.29330 0.30986 Eigenvalues --- 0.33964 0.35163 0.37790 0.38956 0.39797 Eigenvalues --- 0.39885 0.40115 0.40330 0.40603 0.40699 Eigenvalues --- 0.42484 0.43523 0.44539 0.47756 0.49243 Eigenvalues --- 0.67538 0.94426 0.95692 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 R7 1 -0.61954 -0.60753 0.14102 0.13478 0.11622 D6 D73 D34 D3 D46 1 0.11511 -0.11096 -0.10714 0.09768 0.09153 RFO step: Lambda0=8.655791902D-05 Lambda=-3.54248921D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.987 Iteration 1 RMS(Cart)= 0.12179271 RMS(Int)= 0.00897900 Iteration 2 RMS(Cart)= 0.01162359 RMS(Int)= 0.00180593 Iteration 3 RMS(Cart)= 0.00013519 RMS(Int)= 0.00180106 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00180106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64993 -0.00450 0.00000 -0.01377 -0.01366 2.63627 R2 2.63406 0.00220 0.00000 0.00536 0.00457 2.63864 R3 2.07930 -0.00017 0.00000 0.00175 0.00175 2.08104 R4 4.05313 -0.00203 0.00000 -0.04782 -0.04861 4.00451 R5 2.08405 -0.00011 0.00000 0.00050 0.00050 2.08455 R6 2.80637 0.00188 0.00000 0.01047 0.00931 2.81567 R7 2.64184 -0.00129 0.00000 -0.02099 -0.02186 2.61999 R8 4.11091 -0.00436 0.00000 0.05566 0.05642 4.16732 R9 2.08310 -0.00068 0.00000 0.00045 0.00045 2.08354 R10 2.83604 -0.01080 0.00000 -0.05628 -0.05455 2.78150 R11 2.07928 0.00015 0.00000 0.00019 0.00019 2.07947 R12 2.06371 0.00112 0.00000 0.00415 0.00415 2.06786 R13 2.66426 0.00091 0.00000 -0.00494 -0.00528 2.65898 R14 2.81666 -0.00014 0.00000 0.00875 0.00829 2.82495 R15 2.06279 0.00038 0.00000 -0.00035 -0.00035 2.06244 R16 2.81828 -0.00251 0.00000 -0.01809 -0.01806 2.80023 R17 2.11893 -0.00060 0.00000 0.00039 0.00039 2.11932 R18 2.12926 -0.00012 0.00000 0.00440 0.00440 2.13365 R19 2.87981 -0.00190 0.00000 0.00922 0.00974 2.88954 R20 2.12192 -0.00014 0.00000 0.00188 0.00188 2.12380 R21 2.12849 0.00021 0.00000 -0.00253 -0.00253 2.12596 R22 2.30489 0.00287 0.00000 0.00355 0.00355 2.30844 R23 2.65889 0.00144 0.00000 0.00248 0.00292 2.66181 R24 2.30505 0.00210 0.00000 0.00273 0.00273 2.30778 R25 2.65954 0.00143 0.00000 0.01439 0.01513 2.67467 A1 2.05367 0.00024 0.00000 0.01706 0.01450 2.06817 A2 2.10863 -0.00046 0.00000 -0.01084 -0.00956 2.09907 A3 2.10593 0.00025 0.00000 -0.00911 -0.00795 2.09798 A4 1.64756 0.00308 0.00000 0.11566 0.11564 1.76320 A5 2.09111 0.00033 0.00000 0.02748 0.02375 2.11486 A6 2.09066 -0.00075 0.00000 0.00439 0.00754 2.09820 A7 1.69289 0.00054 0.00000 0.01889 0.01586 1.70876 A8 1.72404 -0.00408 0.00000 -0.15047 -0.15431 1.56972 A9 2.03108 0.00056 0.00000 -0.02637 -0.02566 2.00542 A10 1.67164 0.00235 0.00000 0.10417 0.10240 1.77404 A11 2.07653 0.00128 0.00000 0.04247 0.04135 2.11788 A12 2.07634 0.00040 0.00000 -0.01143 -0.00918 2.06716 A13 1.68803 0.00047 0.00000 -0.00520 -0.00851 1.67952 A14 1.71145 -0.00320 0.00000 -0.10616 -0.10735 1.60411 A15 2.05695 -0.00152 0.00000 -0.02810 -0.02909 2.02786 A16 2.06383 -0.00055 0.00000 -0.00817 -0.01171 2.05211 A17 2.09847 0.00073 0.00000 0.00453 0.00634 2.10481 A18 2.10925 -0.00020 0.00000 0.00328 0.00497 2.11422 A19 1.51995 0.00144 0.00000 -0.01606 -0.01397 1.50598 A20 1.88943 -0.00113 0.00000 0.00088 -0.00219 1.88724 A21 1.77279 -0.00036 0.00000 0.04812 0.04835 1.82114 A22 2.20658 -0.00039 0.00000 -0.00665 -0.00796 2.19862 A23 2.09717 -0.00034 0.00000 -0.00327 -0.00343 2.09374 A24 1.86454 0.00065 0.00000 -0.00425 -0.00309 1.86146 A25 1.85985 0.00109 0.00000 -0.00166 -0.00391 1.85594 A26 1.55640 -0.00058 0.00000 -0.02692 -0.02706 1.52934 A27 1.74676 -0.00083 0.00000 -0.02826 -0.02554 1.72122 A28 2.20189 0.00011 0.00000 0.00236 0.00172 2.20361 A29 1.86580 0.00038 0.00000 0.01260 0.01219 1.87799 A30 2.10809 -0.00037 0.00000 0.01309 0.01236 2.12045 A31 1.94465 -0.00230 0.00000 -0.00218 -0.00031 1.94433 A32 1.86718 -0.00078 0.00000 -0.01007 -0.00827 1.85891 A33 1.96874 0.00305 0.00000 0.01363 0.00769 1.97643 A34 1.84318 0.00143 0.00000 0.01392 0.01301 1.85619 A35 1.93195 -0.00034 0.00000 -0.00392 -0.00244 1.92951 A36 1.90216 -0.00117 0.00000 -0.01194 -0.00984 1.89232 A37 1.98689 -0.00145 0.00000 -0.01090 -0.01914 1.96775 A38 1.91732 0.00039 0.00000 -0.01052 -0.00814 1.90919 A39 1.86643 0.00137 0.00000 0.02586 0.02818 1.89461 A40 1.92512 0.00060 0.00000 -0.01019 -0.00915 1.91597 A41 1.90463 -0.00070 0.00000 0.00218 0.00572 1.91035 A42 1.85810 -0.00012 0.00000 0.00598 0.00482 1.86291 A43 2.35576 -0.00067 0.00000 -0.01444 -0.01401 2.34175 A44 1.90606 -0.00131 0.00000 -0.00331 -0.00425 1.90182 A45 2.02136 0.00198 0.00000 0.01772 0.01815 2.03951 A46 2.35162 -0.00048 0.00000 0.00436 0.00442 2.35604 A47 1.90437 -0.00009 0.00000 -0.00516 -0.00538 1.89899 A48 2.02707 0.00057 0.00000 0.00102 0.00108 2.02815 A49 1.88335 0.00038 0.00000 0.00045 0.00078 1.88413 D1 -1.17802 0.00161 0.00000 0.08809 0.09064 -1.08739 D2 -2.93474 -0.00093 0.00000 -0.00818 -0.00891 -2.94366 D3 0.61502 -0.00147 0.00000 -0.01730 -0.01917 0.59585 D4 1.77981 0.00181 0.00000 0.06965 0.07233 1.85214 D5 0.02309 -0.00073 0.00000 -0.02662 -0.02722 -0.00413 D6 -2.71033 -0.00127 0.00000 -0.03574 -0.03748 -2.74781 D7 -0.00860 -0.00023 0.00000 -0.06449 -0.06399 -0.07259 D8 2.97107 -0.00039 0.00000 -0.06667 -0.06635 2.90472 D9 -2.96673 -0.00034 0.00000 -0.04589 -0.04551 -3.01224 D10 0.01294 -0.00051 0.00000 -0.04806 -0.04787 -0.03494 D11 -2.96736 -0.00121 0.00000 -0.01123 -0.01391 -2.98127 D12 1.08985 -0.00112 0.00000 0.00177 0.00012 1.08997 D13 -0.86941 -0.00128 0.00000 -0.01500 -0.01747 -0.88689 D14 -0.85929 -0.00020 0.00000 0.04170 0.04255 -0.81674 D15 -3.08527 -0.00011 0.00000 0.05471 0.05657 -3.02869 D16 1.23866 -0.00027 0.00000 0.03794 0.03898 1.27764 D17 1.20283 -0.00039 0.00000 -0.01444 -0.00986 1.19297 D18 -1.02314 -0.00030 0.00000 -0.00144 0.00417 -1.01898 D19 -2.98241 -0.00046 0.00000 -0.01821 -0.01342 -2.99583 D20 -0.55720 0.00075 0.00000 0.15273 0.15157 -0.40563 D21 -2.72584 0.00072 0.00000 0.18242 0.18315 -2.54269 D22 1.54768 -0.00008 0.00000 0.16669 0.16625 1.71394 D23 1.19236 0.00170 0.00000 0.19878 0.19530 1.38766 D24 -0.97628 0.00168 0.00000 0.22847 0.22688 -0.74940 D25 -2.98594 0.00088 0.00000 0.21274 0.20999 -2.77595 D26 2.97896 0.00026 0.00000 0.13194 0.13120 3.11016 D27 0.81032 0.00024 0.00000 0.16163 0.16278 0.97310 D28 -1.19934 -0.00056 0.00000 0.14590 0.14589 -1.05345 D29 1.16415 -0.00155 0.00000 -0.05583 -0.05772 1.10643 D30 -1.81448 -0.00147 0.00000 -0.05375 -0.05546 -1.86994 D31 2.92653 0.00064 0.00000 0.00786 0.00880 2.93533 D32 -0.05209 0.00072 0.00000 0.00994 0.01105 -0.04104 D33 -0.62545 0.00070 0.00000 0.00905 0.01023 -0.61523 D34 2.67911 0.00078 0.00000 0.01113 0.01248 2.69159 D35 -0.95532 0.00092 0.00000 0.10515 0.10660 -0.84873 D36 3.09930 0.00078 0.00000 0.11281 0.11500 -3.06888 D37 0.98478 0.00135 0.00000 0.10739 0.10893 1.09371 D38 -3.05227 -0.00093 0.00000 0.04233 0.04224 -3.01003 D39 1.00236 -0.00107 0.00000 0.04999 0.05065 1.05301 D40 -1.11217 -0.00051 0.00000 0.04456 0.04457 -1.06760 D41 1.14594 0.00122 0.00000 0.09539 0.09210 1.23803 D42 -1.08262 0.00108 0.00000 0.10305 0.10051 -0.98212 D43 3.08604 0.00164 0.00000 0.09763 0.09443 -3.10272 D44 2.81454 -0.00050 0.00000 0.13019 0.12932 2.94386 D45 -1.46224 -0.00044 0.00000 0.13988 0.13991 -1.32233 D46 0.62912 -0.00060 0.00000 0.12656 0.12683 0.75595 D47 1.04791 -0.00146 0.00000 0.07402 0.07483 1.12274 D48 3.05432 -0.00140 0.00000 0.08370 0.08542 3.13973 D49 -1.13751 -0.00156 0.00000 0.07039 0.07233 -1.06518 D50 -0.73287 0.00021 0.00000 0.14785 0.14699 -0.58587 D51 1.27354 0.00027 0.00000 0.15754 0.15758 1.43113 D52 -2.91829 0.00011 0.00000 0.14422 0.14450 -2.77379 D53 -0.07508 0.00047 0.00000 -0.07171 -0.06936 -0.14443 D54 1.69578 0.00064 0.00000 -0.10747 -0.10727 1.58851 D55 -1.93097 0.00081 0.00000 -0.04445 -0.04400 -1.97496 D56 -1.82374 -0.00034 0.00000 -0.04798 -0.04554 -1.86927 D57 -0.05288 -0.00018 0.00000 -0.08374 -0.08345 -0.13633 D58 2.60356 -0.00001 0.00000 -0.02071 -0.02018 2.58338 D59 1.82197 -0.00013 0.00000 -0.01850 -0.01655 1.80542 D60 -2.69036 0.00003 0.00000 -0.05426 -0.05446 -2.74483 D61 -0.03392 0.00021 0.00000 0.00876 0.00881 -0.02511 D62 -1.13843 -0.00114 0.00000 -0.00717 -0.00891 -1.14735 D63 2.00600 -0.00140 0.00000 0.00684 0.00480 2.01080 D64 0.49138 0.00026 0.00000 0.00166 0.00236 0.49374 D65 -2.64737 0.00000 0.00000 0.01568 0.01608 -2.63129 D66 -3.11642 0.00002 0.00000 -0.02674 -0.02610 3.14067 D67 0.02802 -0.00024 0.00000 -0.01272 -0.01239 0.01563 D68 1.25424 -0.00104 0.00000 -0.00939 -0.00834 1.24590 D69 -1.90592 -0.00115 0.00000 0.00659 0.00790 -1.89802 D70 -3.09350 -0.00007 0.00000 -0.01845 -0.01908 -3.11258 D71 0.02952 -0.00017 0.00000 -0.00247 -0.00284 0.02668 D72 -0.40558 0.00024 0.00000 0.03688 0.03698 -0.36860 D73 2.71744 0.00013 0.00000 0.05286 0.05322 2.77066 D74 -0.04933 -0.00010 0.00000 -0.18728 -0.18725 -0.23658 D75 2.11510 -0.00019 0.00000 -0.21728 -0.21844 1.89666 D76 -2.13266 -0.00040 0.00000 -0.21460 -0.21453 -2.34720 D77 -2.24163 0.00089 0.00000 -0.19173 -0.19081 -2.43244 D78 -0.07719 0.00079 0.00000 -0.22173 -0.22200 -0.29919 D79 1.95823 0.00058 0.00000 -0.21905 -0.21809 1.74013 D80 2.02174 0.00004 0.00000 -0.19935 -0.19939 1.82235 D81 -2.09700 -0.00005 0.00000 -0.22936 -0.23058 -2.32759 D82 -0.06159 -0.00027 0.00000 -0.22668 -0.22668 -0.28826 D83 -0.00943 0.00012 0.00000 0.01094 0.01043 0.00101 D84 3.13440 -0.00008 0.00000 0.02201 0.02151 -3.12727 D85 -0.01186 0.00002 0.00000 -0.00527 -0.00476 -0.01663 D86 3.11503 -0.00007 0.00000 0.00744 0.00809 3.12313 Item Value Threshold Converged? Maximum Force 0.010800 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.722170 0.001800 NO RMS Displacement 0.125343 0.001200 NO Predicted change in Energy=-2.845154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073701 0.712343 -0.071052 2 6 0 -0.719983 0.546934 0.222668 3 6 0 -1.721930 3.057917 0.126030 4 6 0 -2.581151 2.009713 -0.165885 5 1 0 -2.677138 -0.144664 -0.408889 6 1 0 -3.572244 2.192575 -0.607695 7 6 0 0.175816 1.481020 -1.455308 8 1 0 1.122573 1.074728 -1.086535 9 6 0 -0.198286 2.837445 -1.452907 10 1 0 0.345858 3.656250 -0.978978 11 1 0 -1.988969 4.101236 -0.110244 12 1 0 -0.231140 -0.437325 0.127314 13 6 0 -0.720180 2.868275 1.187648 14 1 0 0.036072 3.696422 1.189385 15 1 0 -1.274410 2.941858 2.168584 16 6 0 -0.025806 1.507349 1.125880 17 1 0 1.037266 1.637940 0.785447 18 1 0 0.016938 1.061320 2.157808 19 6 0 -0.498160 0.852811 -2.632525 20 6 0 -1.066113 3.065000 -2.632261 21 8 0 -1.632001 4.034223 -3.113681 22 8 0 -0.519980 -0.276194 -3.098484 23 8 0 -1.237335 1.837777 -3.316287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395057 0.000000 3 C 2.379980 2.705231 0.000000 4 C 1.396306 2.398884 1.386437 0.000000 5 H 1.101241 2.169707 3.384537 2.170163 0.000000 6 H 2.173639 3.396031 2.170445 1.100409 2.510663 7 C 2.750882 2.119098 2.930644 3.089174 3.446330 8 H 3.373232 2.321119 3.673493 3.929296 4.047706 9 C 3.153215 2.885509 2.205253 2.831892 4.015925 10 H 3.917293 3.499688 2.419668 3.455371 4.889832 11 H 3.390179 3.788696 1.102564 2.174452 4.311662 12 H 2.180852 1.103098 3.799891 3.405365 2.521125 13 C 2.839786 2.513923 1.471904 2.456093 3.931464 14 H 3.865820 3.380153 2.151507 3.395820 4.966883 15 H 3.259689 3.135226 2.094224 2.833057 4.258830 16 C 2.501710 1.489990 2.506152 2.907028 3.480549 17 H 3.356849 2.143581 3.172433 3.759813 4.289629 18 H 3.075772 2.133638 3.337392 3.612349 3.911569 19 C 3.010515 2.880085 3.737610 3.429517 3.269168 20 C 3.620776 3.822444 2.835192 3.080906 4.223829 21 O 4.526320 4.911637 3.384817 3.699869 5.086385 22 O 3.543528 3.427475 4.791500 4.251345 3.450297 23 O 3.535202 3.802384 3.684171 3.429349 3.802114 6 7 8 9 10 6 H 0.000000 7 C 3.908032 0.000000 8 H 4.849760 1.094265 0.000000 9 C 3.537489 1.407071 2.232951 0.000000 10 H 4.199014 2.233256 2.697983 1.091396 0.000000 11 H 2.529269 3.655273 4.449110 2.570302 2.530637 12 H 4.315042 2.519991 2.364799 3.636248 4.279505 13 C 3.437164 3.116488 3.432849 2.691813 2.540002 14 H 4.302440 3.452815 3.637798 2.788274 2.190748 15 H 3.680923 4.167709 4.452809 3.779437 3.611478 16 C 4.006499 2.589184 2.529964 2.906725 3.030897 17 H 4.847272 2.405765 1.956733 2.824116 2.768540 18 H 4.670115 3.640879 3.427590 4.029666 4.084272 19 C 3.917256 1.494901 2.250801 2.328131 3.362418 20 C 3.337767 2.331651 3.337783 1.481816 2.253128 21 O 3.665539 3.540797 4.522787 2.499196 2.934577 22 O 4.649211 2.504388 2.927611 3.536404 4.550395 23 O 3.593626 2.363792 3.335146 2.356086 3.358029 11 12 13 14 15 11 H 0.000000 12 H 4.872877 0.000000 13 C 2.194207 3.505774 0.000000 14 H 2.440020 4.276360 1.121493 0.000000 15 H 2.654771 4.083390 1.129080 1.801544 0.000000 16 C 3.479980 2.195689 1.529081 2.190868 2.168885 17 H 4.003522 2.519666 2.182683 2.324414 2.992845 18 H 4.290549 2.535820 2.179366 2.807485 2.281254 19 C 4.374548 3.058179 4.324939 4.793591 5.293140 20 C 2.878544 4.536377 3.840583 4.027217 4.806940 21 O 3.025318 5.697473 4.548877 4.627412 5.405872 22 O 5.499945 3.242710 5.319651 5.871685 6.218282 23 O 3.995861 4.248165 4.649172 5.037578 5.595014 16 17 18 19 20 16 C 0.000000 17 H 1.123865 0.000000 18 H 1.125008 1.804698 0.000000 19 C 3.844105 3.828380 4.822456 0.000000 20 C 4.199064 4.259276 5.304007 2.283933 0.000000 21 O 5.190263 5.298146 6.272618 3.411523 1.221224 22 O 4.611993 4.601505 5.450305 1.221575 3.417485 23 O 4.616257 4.694461 5.669373 1.408569 1.415374 21 22 23 21 O 0.000000 22 O 4.451574 0.000000 23 O 2.240800 2.242969 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046837 -0.853917 1.396446 2 6 0 1.362711 -1.367324 0.138344 3 6 0 1.262636 1.318253 0.448073 4 6 0 0.950410 0.531026 1.545795 5 1 0 0.694100 -1.523340 2.196558 6 1 0 0.492752 0.966703 2.446702 7 6 0 -0.294633 -0.698252 -1.000131 8 1 0 0.088028 -1.337971 -1.801221 9 6 0 -0.291246 0.708798 -0.993161 10 1 0 0.196343 1.356720 -1.723639 11 1 0 1.027513 2.395290 0.429186 12 1 0 1.270366 -2.445010 -0.078197 13 6 0 2.340148 0.872758 -0.450261 14 1 0 2.359289 1.474683 -1.396341 15 1 0 3.311869 1.087744 0.082993 16 6 0 2.282843 -0.622224 -0.766228 17 1 0 1.961315 -0.773503 -1.832440 18 1 0 3.312911 -1.064752 -0.672570 19 6 0 -1.486576 -1.127733 -0.206690 20 6 0 -1.483983 1.156010 -0.236089 21 8 0 -1.969715 2.239757 0.048419 22 8 0 -1.958968 -2.211497 0.100796 23 8 0 -2.177489 0.016622 0.237334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2384854 0.8489955 0.6507071 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8290106644 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.469628133962E-01 A.U. after 15 cycles Convg = 0.7834D-08 -V/T = 0.9990 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 0.003797892 -0.005193938 -0.005353172 2 6 -0.001693800 -0.000825507 0.003062085 3 6 -0.004291332 0.010479052 -0.006841621 4 6 -0.002613396 -0.001408609 -0.004721472 5 1 -0.000168385 0.000057720 0.000552738 6 1 -0.000095070 -0.000383689 0.000158393 7 6 -0.001168382 -0.000173027 -0.009453234 8 1 0.002002204 -0.000585698 -0.003857866 9 6 -0.001929542 -0.001955310 0.001857408 10 1 0.000744099 0.000785548 -0.001436499 11 1 -0.001867973 -0.000525825 -0.000975848 12 1 -0.002893446 -0.001035972 -0.000612948 13 6 0.010261005 -0.005156019 0.015304035 14 1 0.000804079 -0.000948390 -0.000466818 15 1 0.001421456 0.000432885 0.000781132 16 6 -0.001061301 0.005152801 0.006511900 17 1 0.001037378 0.000916431 0.005471452 18 1 -0.000671062 0.000880214 -0.000214729 19 6 0.000549616 -0.000260948 -0.000454513 20 6 -0.003270447 -0.002462597 -0.002071954 21 8 0.001041545 -0.002305752 0.000480538 22 8 -0.000875403 0.003849313 0.000527668 23 8 0.000940266 0.000667316 0.001753325 ------------------------------------------------------------------- Cartesian Forces: Max 0.015304035 RMS 0.003712120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018514506 RMS 0.002696144 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 --- -0.09448 -0.00644 0.00399 0.00679 0.00825 Eigenvalues --- 0.00959 0.01120 0.01464 0.01762 0.01781 Eigenvalues --- 0.02064 0.02415 0.02625 0.02735 0.03060 Eigenvalues --- 0.03172 0.03315 0.03461 0.03539 0.03639 Eigenvalues --- 0.03714 0.03830 0.03991 0.04360 0.04815 Eigenvalues --- 0.05449 0.05914 0.06342 0.06563 0.07077 Eigenvalues --- 0.07708 0.08605 0.09699 0.09963 0.10077 Eigenvalues --- 0.11401 0.13090 0.14754 0.15116 0.18990 Eigenvalues --- 0.20325 0.24566 0.27539 0.29165 0.30960 Eigenvalues --- 0.33815 0.35061 0.37719 0.38887 0.39796 Eigenvalues --- 0.39884 0.40112 0.40325 0.40600 0.40699 Eigenvalues --- 0.42479 0.43490 0.44422 0.47529 0.49046 Eigenvalues --- 0.67404 0.94431 0.95715 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 R7 1 -0.61873 -0.60693 0.14250 0.13615 0.11803 D6 D73 D34 D3 D20 1 0.11715 -0.11217 -0.10692 0.09870 -0.09148 RFO step: Lambda0=8.836986187D-05 Lambda=-1.21658859D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.09848097 RMS(Int)= 0.00418415 Iteration 2 RMS(Cart)= 0.00609966 RMS(Int)= 0.00112946 Iteration 3 RMS(Cart)= 0.00001725 RMS(Int)= 0.00112938 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63627 -0.00211 0.00000 -0.00958 -0.00997 2.62630 R2 2.63864 0.00110 0.00000 0.01097 0.01123 2.64986 R3 2.08104 -0.00012 0.00000 0.00086 0.00086 2.08190 R4 4.00451 0.00825 0.00000 0.09660 0.09759 4.10210 R5 2.08455 -0.00030 0.00000 0.00019 0.00019 2.08474 R6 2.81567 0.01155 0.00000 0.00891 0.00852 2.82419 R7 2.61999 0.00406 0.00000 0.01430 0.01494 2.63492 R8 4.16732 0.00081 0.00000 -0.08058 -0.08076 4.08656 R9 2.08354 0.00016 0.00000 -0.00348 -0.00348 2.08006 R10 2.78150 0.01851 0.00000 0.05713 0.05621 2.83770 R11 2.07947 -0.00004 0.00000 -0.00015 -0.00015 2.07932 R12 2.06786 0.00065 0.00000 0.00110 0.00110 2.06896 R13 2.65898 -0.00027 0.00000 -0.00111 -0.00034 2.65864 R14 2.82495 -0.00156 0.00000 -0.00924 -0.00897 2.81598 R15 2.06244 0.00034 0.00000 0.00205 0.00205 2.06449 R16 2.80023 0.00113 0.00000 0.00719 0.00675 2.80698 R17 2.11932 -0.00016 0.00000 -0.00322 -0.00322 2.11609 R18 2.13365 0.00001 0.00000 -0.00180 -0.00180 2.13185 R19 2.88954 -0.00247 0.00000 -0.01980 -0.02110 2.86845 R20 2.12380 -0.00057 0.00000 0.00024 0.00024 2.12403 R21 2.12596 -0.00057 0.00000 -0.00130 -0.00130 2.12466 R22 2.30844 -0.00374 0.00000 -0.00294 -0.00294 2.30551 R23 2.66181 -0.00172 0.00000 0.00041 0.00087 2.66268 R24 2.30778 -0.00250 0.00000 -0.00134 -0.00134 2.30644 R25 2.67467 -0.00249 0.00000 -0.00779 -0.00777 2.66690 A1 2.06817 0.00140 0.00000 0.00436 0.00172 2.06989 A2 2.09907 -0.00049 0.00000 0.00141 0.00274 2.10181 A3 2.09798 -0.00071 0.00000 -0.00238 -0.00129 2.09669 A4 1.76320 -0.00692 0.00000 -0.09921 -0.10068 1.66252 A5 2.11486 -0.00215 0.00000 -0.03903 -0.03888 2.07598 A6 2.09820 0.00063 0.00000 0.00458 0.00728 2.10548 A7 1.70876 0.00061 0.00000 0.02291 0.01985 1.72861 A8 1.56972 0.00851 0.00000 0.10437 0.10361 1.67334 A9 2.00542 0.00102 0.00000 0.02892 0.02597 2.03140 A10 1.77404 -0.00673 0.00000 -0.07519 -0.07516 1.69888 A11 2.11788 -0.00035 0.00000 0.00215 0.00139 2.11927 A12 2.06716 -0.00156 0.00000 -0.03996 -0.03728 2.02988 A13 1.67952 0.00020 0.00000 0.00375 0.00314 1.68266 A14 1.60411 0.00741 0.00000 0.11069 0.10880 1.71291 A15 2.02786 0.00182 0.00000 0.02545 0.02323 2.05109 A16 2.05211 0.00011 0.00000 -0.00134 -0.00282 2.04929 A17 2.10481 -0.00034 0.00000 -0.00181 -0.00110 2.10371 A18 2.11422 0.00028 0.00000 0.00194 0.00257 2.11678 A19 1.50598 0.00226 0.00000 0.06870 0.06877 1.57475 A20 1.88724 -0.00185 0.00000 -0.06790 -0.06854 1.81870 A21 1.82114 0.00003 0.00000 0.00576 0.00620 1.82734 A22 2.19862 -0.00046 0.00000 0.00130 0.00335 2.20197 A23 2.09374 -0.00025 0.00000 -0.01258 -0.01332 2.08042 A24 1.86146 0.00036 0.00000 0.00497 0.00371 1.86516 A25 1.85594 0.00254 0.00000 0.06417 0.06191 1.91785 A26 1.52934 -0.00007 0.00000 0.02363 0.02428 1.55362 A27 1.72122 -0.00153 0.00000 -0.08435 -0.08318 1.63804 A28 2.20361 -0.00034 0.00000 -0.00416 -0.00537 2.19824 A29 1.87799 -0.00116 0.00000 -0.00589 -0.00468 1.87331 A30 2.12045 0.00113 0.00000 0.00566 0.00568 2.12612 A31 1.94433 0.00198 0.00000 0.00139 0.00290 1.94723 A32 1.85891 0.00042 0.00000 -0.01092 -0.01031 1.84861 A33 1.97643 -0.00184 0.00000 -0.00411 -0.00754 1.96889 A34 1.85619 -0.00039 0.00000 0.00729 0.00676 1.86295 A35 1.92951 -0.00099 0.00000 -0.00223 -0.00195 1.92756 A36 1.89232 0.00096 0.00000 0.00936 0.01107 1.90338 A37 1.96775 0.00029 0.00000 -0.00173 -0.00354 1.96422 A38 1.90919 0.00236 0.00000 0.02109 0.02129 1.93048 A39 1.89461 0.00028 0.00000 0.00144 0.00231 1.89691 A40 1.91597 -0.00212 0.00000 -0.01697 -0.01668 1.89930 A41 1.91035 0.00020 0.00000 0.01056 0.01139 1.92174 A42 1.86291 -0.00106 0.00000 -0.01494 -0.01523 1.84768 A43 2.34175 0.00150 0.00000 0.01099 0.01080 2.35255 A44 1.90182 0.00013 0.00000 -0.00139 -0.00101 1.90081 A45 2.03951 -0.00162 0.00000 -0.00962 -0.00981 2.02970 A46 2.35604 0.00064 0.00000 0.00061 0.00095 2.35700 A47 1.89899 0.00009 0.00000 0.00023 -0.00047 1.89852 A48 2.02815 -0.00074 0.00000 -0.00083 -0.00048 2.02767 A49 1.88413 0.00057 0.00000 0.00165 0.00187 1.88600 D1 -1.08739 -0.00434 0.00000 -0.06611 -0.06384 -1.15123 D2 -2.94366 0.00048 0.00000 -0.01118 -0.01170 -2.95536 D3 0.59585 0.00172 0.00000 -0.00141 -0.00145 0.59440 D4 1.85214 -0.00335 0.00000 -0.04751 -0.04548 1.80666 D5 -0.00413 0.00147 0.00000 0.00741 0.00666 0.00253 D6 -2.74781 0.00270 0.00000 0.01718 0.01691 -2.73090 D7 -0.07259 0.00070 0.00000 -0.00075 -0.00009 -0.07267 D8 2.90472 0.00103 0.00000 -0.00880 -0.00875 2.89597 D9 -3.01224 -0.00032 0.00000 -0.01978 -0.01887 -3.03111 D10 -0.03494 0.00001 0.00000 -0.02783 -0.02754 -0.06247 D11 -2.98127 0.00340 0.00000 0.11147 0.10864 -2.87263 D12 1.08997 0.00338 0.00000 0.09643 0.09410 1.18406 D13 -0.88689 0.00372 0.00000 0.11658 0.11489 -0.77200 D14 -0.81674 -0.00075 0.00000 0.04789 0.04633 -0.77041 D15 -3.02869 -0.00077 0.00000 0.03286 0.03179 -2.99690 D16 1.27764 -0.00042 0.00000 0.05301 0.05258 1.33022 D17 1.19297 0.00163 0.00000 0.09457 0.09538 1.28835 D18 -1.01898 0.00160 0.00000 0.07954 0.08084 -0.93814 D19 -2.99583 0.00195 0.00000 0.09969 0.10163 -2.89420 D20 -0.40563 -0.00126 0.00000 0.05396 0.05355 -0.35208 D21 -2.54269 -0.00045 0.00000 0.06169 0.06207 -2.48062 D22 1.71394 -0.00062 0.00000 0.06719 0.06727 1.78121 D23 1.38766 -0.00416 0.00000 0.00131 -0.00019 1.38747 D24 -0.74940 -0.00334 0.00000 0.00905 0.00833 -0.74107 D25 -2.77595 -0.00352 0.00000 0.01454 0.01353 -2.76243 D26 3.11016 0.00059 0.00000 0.07764 0.07754 -3.09548 D27 0.97310 0.00140 0.00000 0.08537 0.08606 1.05917 D28 -1.05345 0.00123 0.00000 0.09087 0.09126 -0.96219 D29 1.10643 0.00345 0.00000 0.04538 0.04461 1.15104 D30 -1.86994 0.00317 0.00000 0.05385 0.05371 -1.81623 D31 2.93533 -0.00104 0.00000 -0.00067 -0.00133 2.93401 D32 -0.04104 -0.00131 0.00000 0.00780 0.00777 -0.03326 D33 -0.61523 -0.00090 0.00000 -0.02938 -0.02938 -0.64461 D34 2.69159 -0.00117 0.00000 -0.02091 -0.02028 2.67131 D35 -0.84873 -0.00137 0.00000 0.02106 0.02399 -0.82473 D36 -3.06888 -0.00142 0.00000 0.00656 0.00693 -3.06195 D37 1.09371 -0.00249 0.00000 0.00096 0.00128 1.09498 D38 -3.01003 0.00075 0.00000 0.03785 0.03994 -2.97009 D39 1.05301 0.00069 0.00000 0.02335 0.02288 1.07589 D40 -1.06760 -0.00037 0.00000 0.01776 0.01723 -1.05037 D41 1.23803 -0.00213 0.00000 -0.00356 -0.00295 1.23508 D42 -0.98212 -0.00219 0.00000 -0.01806 -0.02001 -1.00213 D43 -3.10272 -0.00325 0.00000 -0.02366 -0.02567 -3.12839 D44 2.94386 -0.00142 0.00000 0.07669 0.07556 3.01943 D45 -1.32233 -0.00062 0.00000 0.07980 0.07915 -1.24317 D46 0.75595 -0.00023 0.00000 0.08180 0.08175 0.83770 D47 1.12274 0.00239 0.00000 0.10728 0.10955 1.23229 D48 3.13973 0.00319 0.00000 0.11038 0.11314 -3.03031 D49 -1.06518 0.00357 0.00000 0.11239 0.11573 -0.94944 D50 -0.58587 -0.00173 0.00000 0.04502 0.04428 -0.54159 D51 1.43113 -0.00094 0.00000 0.04813 0.04787 1.47900 D52 -2.77379 -0.00055 0.00000 0.05013 0.05046 -2.72332 D53 -0.14443 -0.00056 0.00000 -0.06494 -0.06580 -0.21023 D54 1.58851 0.00122 0.00000 0.01501 0.01415 1.60266 D55 -1.97496 0.00057 0.00000 0.00562 0.00509 -1.96987 D56 -1.86927 -0.00187 0.00000 -0.10240 -0.10297 -1.97224 D57 -0.13633 -0.00009 0.00000 -0.02244 -0.02302 -0.15935 D58 2.58338 -0.00074 0.00000 -0.03184 -0.03208 2.55130 D59 1.80542 -0.00119 0.00000 -0.08673 -0.08702 1.71840 D60 -2.74483 0.00059 0.00000 -0.00677 -0.00708 -2.75190 D61 -0.02511 -0.00006 0.00000 -0.01617 -0.01614 -0.04125 D62 -1.14735 -0.00149 0.00000 -0.05900 -0.05943 -1.20678 D63 2.01080 -0.00198 0.00000 -0.05694 -0.05768 1.95312 D64 0.49374 0.00115 0.00000 0.02258 0.02214 0.51589 D65 -2.63129 0.00066 0.00000 0.02464 0.02389 -2.60740 D66 3.14067 0.00042 0.00000 0.01267 0.01313 -3.12939 D67 0.01563 -0.00007 0.00000 0.01473 0.01488 0.03051 D68 1.24590 -0.00101 0.00000 -0.02487 -0.02416 1.22174 D69 -1.89802 -0.00164 0.00000 -0.02220 -0.02152 -1.91954 D70 -3.11258 0.00081 0.00000 0.00989 0.00971 -3.10287 D71 0.02668 0.00018 0.00000 0.01256 0.01235 0.03903 D72 -0.36860 -0.00019 0.00000 -0.00164 -0.00197 -0.37058 D73 2.77066 -0.00082 0.00000 0.00103 0.00067 2.77133 D74 -0.23658 0.00081 0.00000 -0.09287 -0.09219 -0.32877 D75 1.89666 0.00251 0.00000 -0.07922 -0.07932 1.81734 D76 -2.34720 0.00012 0.00000 -0.10095 -0.10078 -2.44797 D77 -2.43244 0.00038 0.00000 -0.08976 -0.08872 -2.52116 D78 -0.29919 0.00209 0.00000 -0.07611 -0.07586 -0.37505 D79 1.74013 -0.00030 0.00000 -0.09784 -0.09731 1.64282 D80 1.82235 0.00085 0.00000 -0.10275 -0.10230 1.72005 D81 -2.32759 0.00255 0.00000 -0.08909 -0.08944 -2.41702 D82 -0.28826 0.00016 0.00000 -0.11082 -0.11089 -0.39915 D83 0.00101 0.00020 0.00000 -0.00679 -0.00703 -0.00602 D84 -3.12727 -0.00022 0.00000 -0.00533 -0.00585 -3.13312 D85 -0.01663 -0.00025 0.00000 -0.00328 -0.00302 -0.01964 D86 3.12313 -0.00074 0.00000 -0.00118 -0.00094 3.12219 Item Value Threshold Converged? Maximum Force 0.018515 0.000450 NO RMS Force 0.002696 0.000300 NO Maximum Displacement 0.393592 0.001800 NO RMS Displacement 0.098162 0.001200 NO Predicted change in Energy=-7.959455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.982060 0.732334 -0.125125 2 6 0 -0.658085 0.574471 0.266864 3 6 0 -1.650323 3.090247 0.077843 4 6 0 -2.488893 2.031785 -0.269493 5 1 0 -2.564754 -0.131474 -0.482941 6 1 0 -3.441726 2.205366 -0.791701 7 6 0 0.187508 1.435437 -1.537524 8 1 0 1.166219 1.014801 -1.284783 9 6 0 -0.173843 2.793649 -1.474093 10 1 0 0.422599 3.596124 -1.033866 11 1 0 -1.898740 4.129625 -0.185924 12 1 0 -0.200756 -0.427940 0.211464 13 6 0 -0.757896 2.870124 1.265305 14 1 0 -0.033325 3.713572 1.397664 15 1 0 -1.435330 2.879148 2.167346 16 6 0 -0.022688 1.543254 1.210926 17 1 0 1.047007 1.732942 0.922607 18 1 0 0.012550 1.078670 2.234165 19 6 0 -0.598608 0.830384 -2.649499 20 6 0 -1.135900 3.047589 -2.576973 21 8 0 -1.727650 4.028420 -2.998234 22 8 0 -0.688971 -0.287792 -3.129050 23 8 0 -1.380339 1.834222 -3.254948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389779 0.000000 3 C 2.389769 2.710976 0.000000 4 C 1.402246 2.400688 1.394340 0.000000 5 H 1.101693 2.167015 3.395607 2.175087 0.000000 6 H 2.178250 3.395443 2.179047 1.100328 2.515002 7 C 2.682582 2.170738 2.953884 3.021036 3.338008 8 H 3.366935 2.435073 3.754615 3.927457 3.984601 9 C 3.055876 2.861847 2.162514 2.718631 3.905787 10 H 3.848309 3.462681 2.405995 3.392375 4.808615 11 H 3.398856 3.792540 1.100723 2.180871 4.323049 12 H 2.152342 1.103199 3.807458 3.393691 2.481648 13 C 2.828784 2.505368 1.501647 2.460644 3.915442 14 H 3.873529 3.394552 2.178334 3.411398 4.972844 15 H 3.187969 3.086661 2.111115 2.786791 4.166949 16 C 2.506344 1.494497 2.515205 2.917614 3.483676 17 H 3.357708 2.163189 3.135520 3.743394 4.300747 18 H 3.108805 2.138747 3.385455 3.665235 3.935684 19 C 2.880281 2.928174 3.694791 3.268176 3.079752 20 C 3.476772 3.798951 2.704533 2.861278 4.066083 21 O 4.379915 4.871816 3.216893 3.465844 4.932763 22 O 3.425828 3.503810 4.755996 4.098441 3.247289 23 O 3.372242 3.809434 3.571833 3.190747 3.598725 6 7 8 9 10 6 H 0.000000 7 C 3.784228 0.000000 8 H 4.784739 1.094846 0.000000 9 C 3.389807 1.406889 2.235152 0.000000 10 H 4.114104 2.231033 2.697992 1.092479 0.000000 11 H 2.539792 3.665774 4.505951 2.533669 2.528288 12 H 4.294710 2.584933 2.487745 3.635995 4.258228 13 C 3.446174 3.287547 3.694238 2.802012 2.684555 14 H 4.322638 3.722095 3.989711 3.018774 2.476691 15 H 3.638072 4.294644 4.707552 3.854703 3.770108 16 C 4.017303 2.758583 2.814484 2.965748 3.074352 17 H 4.828121 2.622878 2.324330 2.891322 2.772926 18 H 4.728354 3.792562 3.703785 4.089874 4.145568 19 C 3.664056 1.490153 2.238542 2.327318 3.361911 20 C 3.035352 2.330429 3.331926 1.485390 2.260749 21 O 3.336220 3.539077 4.515782 2.502395 2.944349 22 O 4.388245 2.504134 2.922293 3.535465 4.550844 23 O 3.233365 2.359390 3.322343 2.355330 3.359776 11 12 13 14 15 11 H 0.000000 12 H 4.879802 0.000000 13 C 2.234711 3.506881 0.000000 14 H 2.482060 4.311291 1.119789 0.000000 15 H 2.704870 4.035652 1.128129 1.803965 0.000000 16 C 3.487129 2.217260 1.517917 2.178362 2.166774 17 H 3.956053 2.594619 2.160625 2.305579 3.004191 18 H 4.337993 2.531145 2.177517 2.764877 2.311394 19 C 4.317932 3.150678 4.417194 5.001184 5.300899 20 C 2.733101 4.552930 3.864904 4.178151 4.756742 21 O 2.819327 5.700238 4.523255 4.721630 5.299952 22 O 5.444180 3.378909 5.411796 6.077164 6.215977 23 O 3.867367 4.304045 4.679019 5.195499 5.522334 16 17 18 19 20 16 C 0.000000 17 H 1.123991 0.000000 18 H 1.124321 1.793977 0.000000 19 C 3.967713 4.035170 4.928015 0.000000 20 C 4.224978 4.329022 5.323779 2.282529 0.000000 21 O 5.176869 5.323620 6.253584 3.409367 1.220516 22 O 4.757315 4.849010 5.578837 1.220021 3.410175 23 O 4.676741 4.832622 5.713262 1.409029 1.411262 21 22 23 21 O 0.000000 22 O 4.441356 0.000000 23 O 2.236299 2.235348 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 0.889806 -0.888661 1.332894 2 6 0 1.363494 -1.394412 0.128186 3 6 0 1.216754 1.296551 0.422426 4 6 0 0.767814 0.500937 1.475820 5 1 0 0.456208 -1.562555 2.088929 6 1 0 0.190185 0.928639 2.308969 7 6 0 -0.340388 -0.739040 -1.046284 8 1 0 -0.040299 -1.405422 -1.861494 9 6 0 -0.242842 0.664459 -1.042670 10 1 0 0.271175 1.273572 -1.789850 11 1 0 0.982013 2.370868 0.374149 12 1 0 1.295874 -2.479547 -0.058782 13 6 0 2.451364 0.823454 -0.289515 14 1 0 2.668978 1.446322 -1.194284 15 1 0 3.304918 0.986194 0.429955 16 6 0 2.389557 -0.647098 -0.660634 17 1 0 2.182951 -0.734775 -1.761988 18 1 0 3.391743 -1.129594 -0.496567 19 6 0 -1.528289 -1.091996 -0.218715 20 6 0 -1.396403 1.186232 -0.265861 21 8 0 -1.813952 2.297015 0.019570 22 8 0 -2.060848 -2.136355 0.119140 23 8 0 -2.141319 0.094808 0.229675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2643723 0.8603330 0.6523820 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0245960183 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.484140837954E-01 A.U. after 14 cycles Convg = 0.9855D-08 -V/T = 0.9990 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 -0.005921413 0.003518559 -0.003228500 2 6 0.003206808 -0.002787157 0.003390712 3 6 0.002858520 -0.002822381 0.008463384 4 6 0.001497501 -0.003018925 -0.001049749 5 1 0.000131755 0.000639039 -0.000241500 6 1 0.000166915 -0.000256714 0.000243662 7 6 0.002364317 -0.000137992 0.002555250 8 1 -0.002056803 -0.000193966 0.003189517 9 6 0.000551918 0.002490500 0.000714414 10 1 0.000252326 0.000217786 -0.000906965 11 1 -0.000760517 -0.000149091 0.000843402 12 1 0.001640470 0.001182588 -0.000232435 13 6 -0.004970012 0.003877129 -0.003349667 14 1 0.000269592 -0.000088385 -0.002067134 15 1 0.001381124 0.000677511 0.000369829 16 6 0.002453052 -0.000521257 -0.004573364 17 1 0.000166196 -0.002195433 -0.001158197 18 1 -0.002014954 0.000154135 -0.000051671 19 6 -0.000397035 0.001081162 -0.000537426 20 6 -0.000246425 -0.002174517 -0.001539750 21 8 -0.000152435 0.000589283 -0.000321496 22 8 -0.000185658 -0.000387154 -0.000282970 23 8 -0.000235243 0.000305279 -0.000229348 ------------------------------------------------------------------- Cartesian Forces: Max 0.008463384 RMS 0.002197721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006471539 RMS 0.001197575 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 --- -0.09416 -0.00146 0.00408 0.00679 0.00822 Eigenvalues --- 0.00967 0.01123 0.01467 0.01773 0.01830 Eigenvalues --- 0.02092 0.02431 0.02625 0.02748 0.03092 Eigenvalues --- 0.03222 0.03324 0.03552 0.03577 0.03649 Eigenvalues --- 0.03712 0.03827 0.04004 0.04360 0.05237 Eigenvalues --- 0.05568 0.06070 0.06423 0.06600 0.07344 Eigenvalues --- 0.07739 0.09456 0.09713 0.09998 0.10066 Eigenvalues --- 0.11363 0.13025 0.14596 0.15147 0.19100 Eigenvalues --- 0.20328 0.25075 0.27535 0.29110 0.30946 Eigenvalues --- 0.33821 0.35016 0.38010 0.38869 0.39801 Eigenvalues --- 0.39883 0.40112 0.40343 0.40599 0.40697 Eigenvalues --- 0.42509 0.43483 0.44365 0.47570 0.48970 Eigenvalues --- 0.67133 0.94431 0.95731 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 R7 1 -0.61303 -0.61127 0.14062 0.13444 0.11897 D6 D73 D34 D3 D72 1 0.11683 -0.11394 -0.10648 0.09895 -0.09147 RFO step: Lambda0=1.321245940D-06 Lambda=-3.56971221D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09130423 RMS(Int)= 0.00639817 Iteration 2 RMS(Cart)= 0.00675288 RMS(Int)= 0.00115130 Iteration 3 RMS(Cart)= 0.00005396 RMS(Int)= 0.00115007 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62630 0.00445 0.00000 0.00444 0.00494 2.63124 R2 2.64986 -0.00309 0.00000 -0.00677 -0.00594 2.64392 R3 2.08190 -0.00049 0.00000 -0.00116 -0.00116 2.08074 R4 4.10210 -0.00341 0.00000 -0.01873 -0.01872 4.08338 R5 2.08474 -0.00038 0.00000 -0.00079 -0.00079 2.08395 R6 2.82419 -0.00346 0.00000 -0.00507 -0.00500 2.81919 R7 2.63492 0.00137 0.00000 -0.00161 -0.00134 2.63358 R8 4.08656 0.00113 0.00000 0.00840 0.00807 4.09463 R9 2.08006 -0.00017 0.00000 0.00183 0.00183 2.08189 R10 2.83770 -0.00647 0.00000 -0.01343 -0.01377 2.82393 R11 2.07932 -0.00030 0.00000 0.00017 0.00017 2.07949 R12 2.06896 -0.00103 0.00000 -0.00172 -0.00172 2.06724 R13 2.65864 0.00076 0.00000 0.00525 0.00406 2.66269 R14 2.81598 0.00124 0.00000 0.00039 0.00011 2.81609 R15 2.06449 -0.00007 0.00000 0.00007 0.00007 2.06455 R16 2.80698 0.00160 0.00000 0.00299 0.00288 2.80985 R17 2.11609 -0.00014 0.00000 0.00255 0.00255 2.11864 R18 2.13185 -0.00053 0.00000 -0.00152 -0.00152 2.13033 R19 2.86845 0.00232 0.00000 0.00644 0.00616 2.87461 R20 2.12403 0.00008 0.00000 -0.00193 -0.00193 2.12210 R21 2.12466 -0.00017 0.00000 0.00199 0.00199 2.12664 R22 2.30551 0.00048 0.00000 0.00081 0.00081 2.30631 R23 2.66268 -0.00041 0.00000 -0.00148 -0.00097 2.66171 R24 2.30644 0.00066 0.00000 0.00005 0.00005 2.30649 R25 2.66690 -0.00098 0.00000 -0.00222 -0.00162 2.66528 A1 2.06989 -0.00115 0.00000 -0.00185 -0.00337 2.06652 A2 2.10181 0.00086 0.00000 0.00088 0.00166 2.10348 A3 2.09669 0.00035 0.00000 0.00116 0.00190 2.09859 A4 1.66252 0.00157 0.00000 0.01964 0.01972 1.68224 A5 2.07598 0.00082 0.00000 0.01356 0.01405 2.09003 A6 2.10548 0.00009 0.00000 -0.01099 -0.01240 2.09308 A7 1.72861 0.00013 0.00000 -0.01805 -0.01734 1.71127 A8 1.67334 -0.00335 0.00000 -0.00051 -0.00172 1.67162 A9 2.03140 -0.00027 0.00000 -0.00339 -0.00233 2.02907 A10 1.69888 0.00103 0.00000 0.00006 0.00052 1.69940 A11 2.11927 -0.00080 0.00000 -0.01320 -0.01277 2.10650 A12 2.02988 0.00168 0.00000 0.03602 0.03428 2.06415 A13 1.68266 0.00027 0.00000 0.00949 0.01009 1.69274 A14 1.71291 -0.00216 0.00000 -0.03296 -0.03409 1.67881 A15 2.05109 -0.00055 0.00000 -0.01336 -0.01216 2.03893 A16 2.04929 0.00094 0.00000 0.01094 0.00917 2.05846 A17 2.10371 -0.00066 0.00000 -0.00356 -0.00264 2.10107 A18 2.11678 -0.00023 0.00000 -0.00668 -0.00586 2.11093 A19 1.57475 -0.00160 0.00000 -0.02225 -0.02121 1.55354 A20 1.81870 0.00130 0.00000 0.04305 0.04043 1.85913 A21 1.82734 0.00007 0.00000 -0.04629 -0.04484 1.78249 A22 2.20197 0.00044 0.00000 -0.00050 -0.00037 2.20160 A23 2.08042 0.00057 0.00000 0.01407 0.01316 2.09358 A24 1.86516 -0.00078 0.00000 -0.00047 0.00020 1.86536 A25 1.91785 -0.00142 0.00000 -0.02294 -0.02606 1.89179 A26 1.55362 -0.00002 0.00000 -0.00844 -0.00732 1.54630 A27 1.63804 0.00170 0.00000 0.06380 0.06570 1.70374 A28 2.19824 0.00047 0.00000 0.00273 0.00252 2.20075 A29 1.87331 -0.00049 0.00000 -0.00362 -0.00343 1.86988 A30 2.12612 -0.00004 0.00000 -0.01150 -0.01178 2.11435 A31 1.94723 -0.00097 0.00000 -0.01448 -0.01200 1.93523 A32 1.84861 0.00113 0.00000 0.01009 0.01162 1.86023 A33 1.96889 -0.00051 0.00000 0.01984 0.01326 1.98215 A34 1.86295 0.00005 0.00000 -0.00369 -0.00466 1.85829 A35 1.92756 0.00124 0.00000 -0.00623 -0.00456 1.92300 A36 1.90338 -0.00094 0.00000 -0.00603 -0.00399 1.89940 A37 1.96422 0.00089 0.00000 0.01918 0.01334 1.97755 A38 1.93048 -0.00225 0.00000 -0.00646 -0.00512 1.92537 A39 1.89691 0.00003 0.00000 -0.01702 -0.01498 1.88193 A40 1.89930 0.00201 0.00000 0.00759 0.00914 1.90843 A41 1.92174 -0.00143 0.00000 -0.01316 -0.01114 1.91060 A42 1.84768 0.00072 0.00000 0.00905 0.00814 1.85582 A43 2.35255 -0.00026 0.00000 -0.00203 -0.00169 2.35086 A44 1.90081 0.00095 0.00000 0.00283 0.00213 1.90293 A45 2.02970 -0.00068 0.00000 -0.00071 -0.00036 2.02935 A46 2.35700 -0.00043 0.00000 -0.00315 -0.00292 2.35407 A47 1.89852 0.00076 0.00000 0.00384 0.00335 1.90187 A48 2.02767 -0.00034 0.00000 -0.00068 -0.00045 2.02722 A49 1.88600 -0.00044 0.00000 -0.00183 -0.00164 1.88436 D1 -1.15123 0.00058 0.00000 0.00207 0.00311 -1.14812 D2 -2.95536 -0.00068 0.00000 0.00844 0.00823 -2.94713 D3 0.59440 -0.00238 0.00000 0.01142 0.01056 0.60496 D4 1.80666 0.00096 0.00000 0.00335 0.00446 1.81112 D5 0.00253 -0.00030 0.00000 0.00972 0.00958 0.01210 D6 -2.73090 -0.00200 0.00000 0.01270 0.01191 -2.71899 D7 -0.07267 -0.00005 0.00000 0.03906 0.03927 -0.03340 D8 2.89597 0.00031 0.00000 0.04290 0.04315 2.93912 D9 -3.03111 -0.00048 0.00000 0.03782 0.03795 -2.99316 D10 -0.06247 -0.00012 0.00000 0.04166 0.04183 -0.02064 D11 -2.87263 -0.00082 0.00000 -0.09587 -0.09681 -2.96944 D12 1.18406 -0.00103 0.00000 -0.09677 -0.09738 1.08668 D13 -0.77200 -0.00070 0.00000 -0.09529 -0.09487 -0.86687 D14 -0.77041 0.00043 0.00000 -0.08080 -0.08126 -0.85167 D15 -2.99690 0.00022 0.00000 -0.08171 -0.08183 -3.07873 D16 1.33022 0.00055 0.00000 -0.08023 -0.07932 1.25090 D17 1.28835 -0.00061 0.00000 -0.08805 -0.08741 1.20094 D18 -0.93814 -0.00082 0.00000 -0.08896 -0.08798 -1.02612 D19 -2.89420 -0.00050 0.00000 -0.08748 -0.08547 -2.97968 D20 -0.35208 0.00168 0.00000 -0.13822 -0.13824 -0.49032 D21 -2.48062 0.00010 0.00000 -0.15681 -0.15580 -2.63642 D22 1.78121 0.00047 0.00000 -0.15422 -0.15418 1.62703 D23 1.38747 0.00149 0.00000 -0.11761 -0.11868 1.26879 D24 -0.74107 -0.00010 0.00000 -0.13620 -0.13624 -0.87731 D25 -2.76243 0.00027 0.00000 -0.13361 -0.13462 -2.89704 D26 -3.09548 -0.00021 0.00000 -0.13918 -0.13979 3.04792 D27 1.05917 -0.00180 0.00000 -0.15777 -0.15735 0.90182 D28 -0.96219 -0.00142 0.00000 -0.15518 -0.15572 -1.11792 D29 1.15104 -0.00049 0.00000 -0.00290 -0.00366 1.14737 D30 -1.81623 -0.00080 0.00000 -0.00712 -0.00792 -1.82415 D31 2.93401 0.00030 0.00000 0.00506 0.00537 2.93937 D32 -0.03326 -0.00001 0.00000 0.00084 0.00111 -0.03215 D33 -0.64461 0.00101 0.00000 0.02589 0.02700 -0.61760 D34 2.67131 0.00070 0.00000 0.02167 0.02275 2.69406 D35 -0.82473 -0.00057 0.00000 -0.09472 -0.09395 -0.91868 D36 -3.06195 -0.00070 0.00000 -0.08791 -0.08721 3.13403 D37 1.09498 -0.00069 0.00000 -0.07718 -0.07703 1.01795 D38 -2.97009 -0.00003 0.00000 -0.08326 -0.08318 -3.05327 D39 1.07589 -0.00016 0.00000 -0.07646 -0.07644 0.99944 D40 -1.05037 -0.00015 0.00000 -0.06573 -0.06627 -1.11664 D41 1.23508 0.00093 0.00000 -0.06477 -0.06588 1.16921 D42 -1.00213 0.00080 0.00000 -0.05797 -0.05914 -1.06127 D43 -3.12839 0.00080 0.00000 -0.04724 -0.04896 3.10584 D44 3.01943 -0.00094 0.00000 -0.16233 -0.16335 2.85608 D45 -1.24317 -0.00072 0.00000 -0.16824 -0.16837 -1.41154 D46 0.83770 -0.00143 0.00000 -0.15798 -0.15798 0.67971 D47 1.23229 -0.00139 0.00000 -0.15386 -0.15324 1.07904 D48 -3.03031 -0.00118 0.00000 -0.15978 -0.15827 3.09461 D49 -0.94944 -0.00188 0.00000 -0.14952 -0.14788 -1.09732 D50 -0.54159 -0.00035 0.00000 -0.14294 -0.14330 -0.68489 D51 1.47900 -0.00013 0.00000 -0.14886 -0.14832 1.33067 D52 -2.72332 -0.00084 0.00000 -0.13860 -0.13793 -2.86126 D53 -0.21023 0.00098 0.00000 0.11184 0.11201 -0.09822 D54 1.60266 0.00002 0.00000 0.08274 0.08196 1.68462 D55 -1.96987 -0.00019 0.00000 0.05007 0.04953 -1.92035 D56 -1.97224 0.00185 0.00000 0.10684 0.10765 -1.86459 D57 -0.15935 0.00089 0.00000 0.07774 0.07761 -0.08175 D58 2.55130 0.00069 0.00000 0.04507 0.04517 2.59647 D59 1.71840 0.00130 0.00000 0.07814 0.07887 1.79727 D60 -2.75190 0.00034 0.00000 0.04904 0.04882 -2.70308 D61 -0.04125 0.00013 0.00000 0.01637 0.01639 -0.02486 D62 -1.20678 0.00100 0.00000 0.02124 0.01976 -1.18702 D63 1.95312 0.00112 0.00000 0.01413 0.01226 1.96538 D64 0.51589 -0.00068 0.00000 -0.02852 -0.02845 0.48744 D65 -2.60740 -0.00055 0.00000 -0.03562 -0.03595 -2.64335 D66 -3.12939 -0.00018 0.00000 -0.00720 -0.00651 -3.13590 D67 0.03051 -0.00005 0.00000 -0.01430 -0.01401 0.01650 D68 1.22174 0.00082 0.00000 -0.00341 -0.00193 1.21981 D69 -1.91954 0.00089 0.00000 -0.01117 -0.00943 -1.92897 D70 -3.10287 -0.00018 0.00000 -0.00534 -0.00602 -3.10889 D71 0.03903 -0.00010 0.00000 -0.01311 -0.01353 0.02551 D72 -0.37058 -0.00022 0.00000 -0.03221 -0.03237 -0.40294 D73 2.77133 -0.00014 0.00000 -0.03998 -0.03987 2.73146 D74 -0.32877 0.00003 0.00000 0.19849 0.19904 -0.12973 D75 1.81734 -0.00081 0.00000 0.20864 0.20836 2.02570 D76 -2.44797 0.00041 0.00000 0.21654 0.21710 -2.23088 D77 -2.52116 0.00073 0.00000 0.20748 0.20850 -2.31266 D78 -0.37505 -0.00011 0.00000 0.21763 0.21782 -0.15723 D79 1.64282 0.00110 0.00000 0.22553 0.22655 1.86938 D80 1.72005 0.00052 0.00000 0.21914 0.21908 1.93913 D81 -2.41702 -0.00032 0.00000 0.22929 0.22840 -2.18863 D82 -0.39915 0.00089 0.00000 0.23719 0.23713 -0.16202 D83 -0.00602 -0.00002 0.00000 0.00609 0.00554 -0.00048 D84 -3.13312 0.00008 0.00000 0.00050 -0.00039 -3.13351 D85 -0.01964 0.00007 0.00000 0.00396 0.00459 -0.01505 D86 3.12219 0.00013 0.00000 -0.00215 -0.00133 3.12086 Item Value Threshold Converged? Maximum Force 0.006472 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.369350 0.001800 NO RMS Displacement 0.092726 0.001200 NO Predicted change in Energy=-3.612241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.007384 0.740150 -0.153974 2 6 0 -0.680375 0.559760 0.227170 3 6 0 -1.656317 3.090926 0.124497 4 6 0 -2.507047 2.044885 -0.228023 5 1 0 -2.593733 -0.101726 -0.553740 6 1 0 -3.479834 2.242201 -0.703078 7 6 0 0.198067 1.506148 -1.505423 8 1 0 1.177799 1.139528 -1.185398 9 6 0 -0.232651 2.847657 -1.490730 10 1 0 0.324793 3.698273 -1.091610 11 1 0 -1.929323 4.135710 -0.093707 12 1 0 -0.209336 -0.431280 0.117229 13 6 0 -0.680895 2.866549 1.234146 14 1 0 0.123213 3.647728 1.223392 15 1 0 -1.250565 3.007431 2.196687 16 6 0 -0.062464 1.476768 1.228619 17 1 0 1.042799 1.562144 1.049277 18 1 0 -0.182901 1.008584 2.244868 19 6 0 -0.518132 0.834055 -2.626173 20 6 0 -1.185457 3.014266 -2.620025 21 8 0 -1.821617 3.949196 -3.079297 22 8 0 -0.530706 -0.298744 -3.080160 23 8 0 -1.341939 1.774751 -3.274514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392395 0.000000 3 C 2.393103 2.714739 0.000000 4 C 1.399100 2.397817 1.393633 0.000000 5 H 1.101078 2.169867 3.395848 2.172912 0.000000 6 H 2.173886 3.396018 2.174955 1.100420 2.510273 7 C 2.697625 2.160831 2.933753 3.039676 3.359331 8 H 3.371754 2.405056 3.681847 3.913352 4.020467 9 C 3.062382 2.895878 2.166787 2.722453 3.892495 10 H 3.881843 3.549621 2.402621 3.390987 4.821524 11 H 3.396992 3.801349 1.101689 2.173329 4.313808 12 H 2.163047 1.102781 3.807853 3.395595 2.498830 13 C 2.864964 2.516997 1.494361 2.479496 3.958048 14 H 3.858832 3.342717 2.164330 3.404993 4.959677 15 H 3.352453 3.192993 2.113191 2.895593 4.363004 16 C 2.497375 1.491850 2.522888 2.901819 3.475021 17 H 3.380400 2.156377 3.236916 3.803412 4.308421 18 H 3.025762 2.126035 3.317089 3.548346 3.857085 19 C 2.887639 2.871085 3.735656 3.342607 3.078764 20 C 3.453777 3.792918 2.785675 2.899650 3.995270 21 O 4.346263 4.870670 3.320880 3.496566 4.835759 22 O 3.438378 3.420214 4.798613 4.187267 3.267674 23 O 3.354249 3.765058 3.658473 3.272851 3.534227 6 7 8 9 10 6 H 0.000000 7 C 3.835686 0.000000 8 H 4.810620 1.093938 0.000000 9 C 3.395758 1.409035 2.236135 0.000000 10 H 4.092223 2.234438 2.698813 1.092515 0.000000 11 H 2.522062 3.665151 4.452314 2.547440 2.503637 12 H 4.303087 2.559806 2.467473 3.652055 4.335873 13 C 3.460738 3.182530 3.505929 2.761563 2.666892 14 H 4.320734 3.469639 3.633936 2.851879 2.324311 15 H 3.736824 4.249471 4.563389 3.828671 3.711053 16 C 3.999470 2.746584 2.734861 3.050109 3.235509 17 H 4.897697 2.691319 2.278289 3.119447 3.108372 18 H 4.591510 3.802287 3.692611 4.164055 4.315584 19 C 3.801690 1.490212 2.246181 2.329233 3.356956 20 C 3.087869 2.330429 3.340325 1.486911 2.254944 21 O 3.363024 3.539023 4.525216 2.502348 2.936143 22 O 4.561170 2.503705 2.928777 3.537649 4.545586 23 O 3.376593 2.360816 3.334215 2.358714 3.353058 11 12 13 14 15 11 H 0.000000 12 H 4.884696 0.000000 13 C 2.220932 3.513623 0.000000 14 H 2.487123 4.239397 1.121136 0.000000 15 H 2.641900 4.151269 1.127323 1.801263 0.000000 16 C 3.507661 2.213008 1.521177 2.178892 2.166026 17 H 4.094284 2.531856 2.169509 2.285960 2.943624 18 H 4.277598 2.569193 2.172922 2.846437 2.266631 19 C 4.393834 3.036888 4.365729 4.811157 5.340413 20 C 2.862386 4.507456 3.889863 4.109226 4.817157 21 O 2.993348 5.657367 4.591205 4.731424 5.389715 22 O 5.526247 3.216231 5.353024 5.875611 6.268501 23 O 4.004582 4.201582 4.685831 5.087815 5.609089 16 17 18 19 20 16 C 0.000000 17 H 1.122969 0.000000 18 H 1.125372 1.799502 0.000000 19 C 3.934481 4.059009 4.885681 0.000000 20 C 4.293842 4.531838 5.356777 2.280062 0.000000 21 O 5.269313 5.563094 6.299152 3.407125 1.220542 22 O 4.683724 4.794900 5.494178 1.220448 3.408292 23 O 4.690849 4.942402 5.691569 1.408515 1.410404 21 22 23 21 O 0.000000 22 O 4.439757 0.000000 23 O 2.235264 2.235007 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 0.881681 -0.795971 1.384964 2 6 0 1.339942 -1.371321 0.202707 3 6 0 1.257295 1.337161 0.367318 4 6 0 0.818223 0.599390 1.465099 5 1 0 0.418764 -1.417941 2.166779 6 1 0 0.289223 1.085518 2.298624 7 6 0 -0.302302 -0.712475 -1.037513 8 1 0 0.067048 -1.360337 -1.837860 9 6 0 -0.271701 0.696194 -1.027780 10 1 0 0.189026 1.335194 -1.784747 11 1 0 1.056006 2.418175 0.299407 12 1 0 1.228160 -2.456754 0.043127 13 6 0 2.418586 0.816993 -0.416227 14 1 0 2.483828 1.320440 -1.415843 15 1 0 3.347226 1.111289 0.151113 16 6 0 2.407439 -0.694239 -0.589522 17 1 0 2.301161 -0.942913 -1.679442 18 1 0 3.398447 -1.116456 -0.263796 19 6 0 -1.487131 -1.125045 -0.233337 20 6 0 -1.453017 1.154702 -0.249856 21 8 0 -1.921257 2.242923 0.043824 22 8 0 -1.977225 -2.196283 0.085647 23 8 0 -2.155639 0.027293 0.223969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598772 0.8560183 0.6494405 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4756706760 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509026857937E-01 A.U. after 15 cycles Convg = 0.9465D-08 -V/T = 0.9989 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 -0.002339959 0.001703625 -0.002229495 2 6 0.001133458 -0.000641197 0.001410286 3 6 0.002421502 -0.001506692 0.002545288 4 6 0.000565134 -0.001624109 -0.000595482 5 1 -0.000083676 0.000252233 0.000016168 6 1 0.000032084 -0.000103771 0.000032754 7 6 0.000382807 0.000563112 0.001691236 8 1 -0.000898186 0.000061428 0.001150048 9 6 -0.000124673 -0.000219530 0.001250641 10 1 0.000286620 0.000061715 -0.000510722 11 1 -0.000426824 -0.000224519 0.000442849 12 1 0.000276373 0.000412514 0.000032453 13 6 -0.002578186 0.001899505 -0.000397790 14 1 0.000027322 -0.000077345 -0.001264694 15 1 0.000532625 0.000487113 0.000141886 16 6 0.001653264 0.000134043 -0.002539929 17 1 0.000095417 -0.001159184 -0.000494709 18 1 -0.000576697 0.000178612 -0.000059953 19 6 0.000045514 0.000139051 -0.000128176 20 6 -0.000359775 -0.000911688 -0.000522525 21 8 -0.000135813 0.000235762 -0.000036032 22 8 0.000007305 -0.000010343 -0.000183244 23 8 0.000064365 0.000349665 0.000249142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002578186 RMS 0.000995983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002768035 RMS 0.000569294 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 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09471 0.00159 0.00413 0.00679 0.00820 Eigenvalues --- 0.00963 0.01100 0.01465 0.01747 0.01838 Eigenvalues --- 0.02097 0.02441 0.02635 0.02744 0.03093 Eigenvalues --- 0.03234 0.03334 0.03527 0.03591 0.03665 Eigenvalues --- 0.03720 0.03842 0.04007 0.04386 0.05273 Eigenvalues --- 0.05603 0.06085 0.06426 0.06602 0.07340 Eigenvalues --- 0.07788 0.09475 0.09712 0.10028 0.10114 Eigenvalues --- 0.11458 0.13183 0.14910 0.15283 0.19177 Eigenvalues --- 0.20342 0.25383 0.27555 0.29300 0.30987 Eigenvalues --- 0.34018 0.35248 0.38115 0.38974 0.39809 Eigenvalues --- 0.39885 0.40115 0.40349 0.40602 0.40703 Eigenvalues --- 0.42594 0.43524 0.44530 0.47854 0.49190 Eigenvalues --- 0.67543 0.94433 0.95736 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 R7 1 -0.61441 -0.61053 0.14145 0.13613 0.11679 D6 D73 D34 D3 D20 1 0.11638 -0.11320 -0.10677 0.09820 -0.09163 RFO step: Lambda0=1.447241435D-05 Lambda=-8.62268351D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04204431 RMS(Int)= 0.00093882 Iteration 2 RMS(Cart)= 0.00120367 RMS(Int)= 0.00021091 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00021090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63124 0.00190 0.00000 0.00023 0.00028 2.63153 R2 2.64392 -0.00169 0.00000 -0.00153 -0.00148 2.64244 R3 2.08074 -0.00015 0.00000 -0.00030 -0.00030 2.08044 R4 4.08338 -0.00212 0.00000 0.00630 0.00639 4.08977 R5 2.08395 -0.00026 0.00000 -0.00041 -0.00041 2.08355 R6 2.81919 -0.00141 0.00000 -0.00485 -0.00471 2.81448 R7 2.63358 0.00076 0.00000 0.00049 0.00049 2.63408 R8 4.09463 -0.00079 0.00000 -0.00631 -0.00644 4.08819 R9 2.08189 -0.00019 0.00000 0.00140 0.00140 2.08329 R10 2.82393 -0.00277 0.00000 -0.00904 -0.00917 2.81476 R11 2.07949 -0.00006 0.00000 0.00053 0.00053 2.08002 R12 2.06724 -0.00049 0.00000 -0.00160 -0.00160 2.06564 R13 2.66269 -0.00068 0.00000 -0.00523 -0.00542 2.65727 R14 2.81609 0.00028 0.00000 -0.00131 -0.00133 2.81476 R15 2.06455 0.00001 0.00000 0.00044 0.00044 2.06499 R16 2.80985 0.00054 0.00000 0.00499 0.00494 2.81480 R17 2.11864 -0.00002 0.00000 0.00210 0.00210 2.12074 R18 2.13033 -0.00009 0.00000 -0.00084 -0.00084 2.12949 R19 2.87461 0.00103 0.00000 0.00157 0.00159 2.87619 R20 2.12210 0.00008 0.00000 -0.00017 -0.00017 2.12193 R21 2.12664 -0.00007 0.00000 0.00144 0.00144 2.12809 R22 2.30631 0.00008 0.00000 0.00003 0.00003 2.30634 R23 2.66171 -0.00025 0.00000 0.00130 0.00140 2.66311 R24 2.30649 0.00026 0.00000 0.00013 0.00013 2.30662 R25 2.66528 -0.00072 0.00000 -0.00282 -0.00273 2.66255 A1 2.06652 -0.00067 0.00000 -0.00650 -0.00676 2.05976 A2 2.10348 0.00054 0.00000 0.00500 0.00514 2.10862 A3 2.09859 0.00018 0.00000 0.00187 0.00199 2.10057 A4 1.68224 0.00058 0.00000 0.00807 0.00807 1.69031 A5 2.09003 0.00008 0.00000 0.00578 0.00582 2.09585 A6 2.09308 0.00049 0.00000 0.00441 0.00425 2.09733 A7 1.71127 0.00022 0.00000 -0.00153 -0.00144 1.70983 A8 1.67162 -0.00168 0.00000 -0.01785 -0.01804 1.65358 A9 2.02907 -0.00024 0.00000 -0.00588 -0.00582 2.02325 A10 1.69940 0.00034 0.00000 0.00053 0.00071 1.70011 A11 2.10650 -0.00050 0.00000 -0.01392 -0.01394 2.09256 A12 2.06415 0.00114 0.00000 0.02233 0.02211 2.08627 A13 1.69274 0.00025 0.00000 0.00893 0.00917 1.70192 A14 1.67881 -0.00105 0.00000 -0.01960 -0.01996 1.65885 A15 2.03893 -0.00047 0.00000 -0.00443 -0.00419 2.03474 A16 2.05846 0.00032 0.00000 0.00405 0.00373 2.06220 A17 2.10107 -0.00024 0.00000 -0.00199 -0.00182 2.09926 A18 2.11093 -0.00005 0.00000 -0.00255 -0.00241 2.10852 A19 1.55354 -0.00041 0.00000 -0.00760 -0.00741 1.54613 A20 1.85913 0.00045 0.00000 0.01161 0.01102 1.87015 A21 1.78249 -0.00016 0.00000 -0.02653 -0.02614 1.75636 A22 2.20160 0.00011 0.00000 0.00254 0.00255 2.20415 A23 2.09358 0.00014 0.00000 0.00597 0.00571 2.09929 A24 1.86536 -0.00017 0.00000 0.00259 0.00261 1.86796 A25 1.89179 -0.00035 0.00000 -0.00829 -0.00898 1.88281 A26 1.54630 0.00005 0.00000 0.00376 0.00408 1.55038 A27 1.70374 0.00029 0.00000 0.01492 0.01525 1.71899 A28 2.20075 0.00014 0.00000 0.00380 0.00380 2.20456 A29 1.86988 -0.00004 0.00000 -0.00137 -0.00131 1.86857 A30 2.11435 -0.00009 0.00000 -0.00731 -0.00738 2.10696 A31 1.93523 -0.00056 0.00000 -0.00867 -0.00834 1.92688 A32 1.86023 0.00058 0.00000 0.01089 0.01119 1.87142 A33 1.98215 -0.00054 0.00000 -0.00375 -0.00482 1.97733 A34 1.85829 0.00002 0.00000 -0.00190 -0.00203 1.85626 A35 1.92300 0.00067 0.00000 -0.00034 -0.00022 1.92278 A36 1.89940 -0.00013 0.00000 0.00455 0.00499 1.90438 A37 1.97755 0.00030 0.00000 0.00719 0.00648 1.98403 A38 1.92537 -0.00112 0.00000 -0.01017 -0.01003 1.91534 A39 1.88193 0.00015 0.00000 -0.00405 -0.00385 1.87808 A40 1.90843 0.00119 0.00000 0.01392 0.01405 1.92248 A41 1.91060 -0.00074 0.00000 -0.00911 -0.00876 1.90183 A42 1.85582 0.00019 0.00000 0.00150 0.00138 1.85720 A43 2.35086 0.00003 0.00000 0.00158 0.00163 2.35249 A44 1.90293 0.00021 0.00000 -0.00071 -0.00082 1.90211 A45 2.02935 -0.00024 0.00000 -0.00087 -0.00082 2.02853 A46 2.35407 -0.00015 0.00000 -0.00202 -0.00196 2.35212 A47 1.90187 0.00015 0.00000 0.00012 -0.00001 1.90186 A48 2.02722 0.00000 0.00000 0.00190 0.00197 2.02919 A49 1.88436 -0.00015 0.00000 -0.00018 -0.00016 1.88420 D1 -1.14812 0.00025 0.00000 0.00028 0.00044 -1.14768 D2 -2.94713 -0.00039 0.00000 -0.00430 -0.00432 -2.95145 D3 0.60496 -0.00126 0.00000 -0.01482 -0.01493 0.59002 D4 1.81112 0.00055 0.00000 0.00274 0.00293 1.81404 D5 0.01210 -0.00009 0.00000 -0.00184 -0.00184 0.01027 D6 -2.71899 -0.00096 0.00000 -0.01237 -0.01245 -2.73144 D7 -0.03340 0.00005 0.00000 0.02070 0.02081 -0.01259 D8 2.93912 0.00019 0.00000 0.01727 0.01735 2.95648 D9 -2.99316 -0.00029 0.00000 0.01791 0.01799 -2.97517 D10 -0.02064 -0.00015 0.00000 0.01448 0.01453 -0.00610 D11 -2.96944 -0.00023 0.00000 -0.03964 -0.03983 -3.00927 D12 1.08668 -0.00029 0.00000 -0.04199 -0.04212 1.04456 D13 -0.86687 -0.00020 0.00000 -0.03814 -0.03808 -0.90495 D14 -0.85167 0.00004 0.00000 -0.03212 -0.03222 -0.88389 D15 -3.07873 -0.00003 0.00000 -0.03447 -0.03451 -3.11324 D16 1.25090 0.00007 0.00000 -0.03061 -0.03047 1.22043 D17 1.20094 -0.00052 0.00000 -0.04223 -0.04216 1.15878 D18 -1.02612 -0.00058 0.00000 -0.04458 -0.04445 -1.07057 D19 -2.97968 -0.00049 0.00000 -0.04073 -0.04041 -3.02009 D20 -0.49032 0.00104 0.00000 -0.03827 -0.03842 -0.52874 D21 -2.63642 0.00012 0.00000 -0.05397 -0.05386 -2.69028 D22 1.62703 0.00041 0.00000 -0.04802 -0.04806 1.57897 D23 1.26879 0.00081 0.00000 -0.03867 -0.03903 1.22977 D24 -0.87731 -0.00011 0.00000 -0.05436 -0.05446 -0.93177 D25 -2.89704 0.00018 0.00000 -0.04841 -0.04867 -2.94571 D26 3.04792 0.00013 0.00000 -0.05100 -0.05115 2.99677 D27 0.90182 -0.00079 0.00000 -0.06669 -0.06658 0.83523 D28 -1.11792 -0.00050 0.00000 -0.06074 -0.06079 -1.17870 D29 1.14737 -0.00026 0.00000 -0.00073 -0.00099 1.14638 D30 -1.82415 -0.00038 0.00000 0.00266 0.00242 -1.82174 D31 2.93937 0.00012 0.00000 0.00655 0.00663 2.94600 D32 -0.03215 0.00000 0.00000 0.00994 0.01004 -0.02211 D33 -0.61760 0.00049 0.00000 0.01640 0.01667 -0.60093 D34 2.69406 0.00037 0.00000 0.01979 0.02008 2.71414 D35 -0.91868 -0.00030 0.00000 -0.04388 -0.04384 -0.96252 D36 3.13403 -0.00039 0.00000 -0.04761 -0.04752 3.08651 D37 1.01795 -0.00032 0.00000 -0.04154 -0.04157 0.97638 D38 -3.05327 0.00008 0.00000 -0.03167 -0.03171 -3.08498 D39 0.99944 -0.00001 0.00000 -0.03540 -0.03539 0.96405 D40 -1.11664 0.00006 0.00000 -0.02933 -0.02944 -1.14608 D41 1.16921 0.00072 0.00000 -0.02496 -0.02515 1.14406 D42 -1.06127 0.00063 0.00000 -0.02869 -0.02883 -1.09010 D43 3.10584 0.00070 0.00000 -0.02261 -0.02288 3.08295 D44 2.85608 -0.00055 0.00000 -0.07873 -0.07897 2.77711 D45 -1.41154 -0.00048 0.00000 -0.07928 -0.07939 -1.49094 D46 0.67971 -0.00057 0.00000 -0.06851 -0.06851 0.61120 D47 1.07904 -0.00060 0.00000 -0.07311 -0.07286 1.00618 D48 3.09461 -0.00054 0.00000 -0.07366 -0.07329 3.02131 D49 -1.09732 -0.00062 0.00000 -0.06290 -0.06241 -1.15973 D50 -0.68489 -0.00022 0.00000 -0.07185 -0.07185 -0.75674 D51 1.33067 -0.00016 0.00000 -0.07240 -0.07227 1.25840 D52 -2.86126 -0.00025 0.00000 -0.06163 -0.06139 -2.92264 D53 -0.09822 0.00041 0.00000 0.05247 0.05242 -0.04580 D54 1.68462 0.00026 0.00000 0.05259 0.05239 1.73701 D55 -1.92035 0.00024 0.00000 0.03956 0.03941 -1.88094 D56 -1.86459 0.00053 0.00000 0.05202 0.05215 -1.81244 D57 -0.08175 0.00038 0.00000 0.05214 0.05211 -0.02963 D58 2.59647 0.00036 0.00000 0.03911 0.03913 2.63560 D59 1.79727 0.00035 0.00000 0.02859 0.02870 1.82597 D60 -2.70308 0.00020 0.00000 0.02871 0.02867 -2.67441 D61 -0.02486 0.00018 0.00000 0.01568 0.01569 -0.00917 D62 -1.18702 0.00025 0.00000 -0.01103 -0.01135 -1.19837 D63 1.96538 0.00023 0.00000 -0.01005 -0.01045 1.95493 D64 0.48744 -0.00029 0.00000 -0.03437 -0.03438 0.45306 D65 -2.64335 -0.00031 0.00000 -0.03339 -0.03347 -2.67682 D66 -3.13590 -0.00012 0.00000 -0.01382 -0.01367 3.13361 D67 0.01650 -0.00014 0.00000 -0.01283 -0.01277 0.00373 D68 1.21981 0.00016 0.00000 -0.00928 -0.00888 1.21094 D69 -1.92897 0.00013 0.00000 -0.01007 -0.00958 -1.93855 D70 -3.10889 -0.00012 0.00000 -0.01284 -0.01303 -3.12192 D71 0.02551 -0.00015 0.00000 -0.01363 -0.01373 0.01178 D72 -0.40294 -0.00006 0.00000 -0.02163 -0.02167 -0.42461 D73 2.73146 -0.00010 0.00000 -0.02243 -0.02237 2.70909 D74 -0.12973 -0.00014 0.00000 0.07367 0.07363 -0.05609 D75 2.02570 -0.00049 0.00000 0.07598 0.07587 2.10157 D76 -2.23088 -0.00001 0.00000 0.08051 0.08046 -2.15042 D77 -2.31266 0.00049 0.00000 0.08828 0.08843 -2.22423 D78 -0.15723 0.00014 0.00000 0.09058 0.09066 -0.06657 D79 1.86938 0.00062 0.00000 0.09511 0.09525 1.96463 D80 1.93913 0.00017 0.00000 0.08813 0.08810 2.02724 D81 -2.18863 -0.00018 0.00000 0.09043 0.09034 -2.09829 D82 -0.16202 0.00030 0.00000 0.09496 0.09493 -0.06709 D83 -0.00048 0.00005 0.00000 0.00433 0.00417 0.00368 D84 -3.13351 0.00003 0.00000 0.00509 0.00486 -3.12865 D85 -0.01505 0.00006 0.00000 0.00550 0.00565 -0.00940 D86 3.12086 0.00004 0.00000 0.00486 0.00508 3.12594 Item Value Threshold Converged? Maximum Force 0.002768 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.179687 0.001800 NO RMS Displacement 0.042069 0.001200 NO Predicted change in Energy=-5.064134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.025417 0.742624 -0.173514 2 6 0 -0.701240 0.552538 0.213274 3 6 0 -1.656151 3.087965 0.143772 4 6 0 -2.515566 2.051503 -0.216912 5 1 0 -2.613974 -0.086155 -0.596306 6 1 0 -3.491531 2.263584 -0.679577 7 6 0 0.207803 1.539304 -1.484888 8 1 0 1.182102 1.193490 -1.129919 9 6 0 -0.253184 2.867753 -1.488220 10 1 0 0.286175 3.740816 -1.112791 11 1 0 -1.943579 4.133849 -0.053378 12 1 0 -0.225468 -0.434331 0.089248 13 6 0 -0.646235 2.865001 1.215683 14 1 0 0.185212 3.614064 1.131771 15 1 0 -1.155479 3.065185 2.200796 16 6 0 -0.080578 1.452033 1.225144 17 1 0 1.032037 1.479790 1.076252 18 1 0 -0.254502 0.994928 2.239533 19 6 0 -0.474590 0.838026 -2.607910 20 6 0 -1.211909 2.994801 -2.621091 21 8 0 -1.878334 3.906098 -3.085100 22 8 0 -0.444840 -0.295915 -3.058265 23 8 0 -1.324758 1.748007 -3.267573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392545 0.000000 3 C 2.395340 2.710180 0.000000 4 C 1.398319 2.392434 1.393893 0.000000 5 H 1.100921 2.172993 3.397083 2.173294 0.000000 6 H 2.172305 3.392725 2.173965 1.100701 2.509644 7 C 2.709552 2.164213 2.919796 3.047434 3.375517 8 H 3.377302 2.400409 3.642390 3.904167 4.041339 9 C 3.063566 2.907930 2.163378 2.720452 3.885152 10 H 3.900622 3.591456 2.403705 3.392069 4.829422 11 H 3.394339 3.800039 1.102432 2.165658 4.307276 12 H 2.166583 1.102566 3.802157 3.393768 2.509217 13 C 2.887299 2.520979 1.489509 2.491687 3.983041 14 H 3.851730 3.316983 2.154888 3.399227 4.951092 15 H 3.433429 3.235734 2.117201 2.953421 4.458916 16 C 2.498380 1.489360 2.515566 2.892759 3.478764 17 H 3.384281 2.146806 3.268349 3.818982 4.306162 18 H 3.003763 2.121558 3.276834 3.501840 3.844194 19 C 2.887983 2.844636 3.745673 3.369716 3.078574 20 C 3.424139 3.776117 2.801873 2.892993 3.944341 21 O 4.301922 4.848834 3.338311 3.474491 4.761653 22 O 3.449431 3.389481 4.813622 4.227478 3.287914 23 O 3.327900 3.732857 3.680024 3.288870 3.487390 6 7 8 9 10 6 H 0.000000 7 C 3.854631 0.000000 8 H 4.815678 1.093091 0.000000 9 C 3.392022 1.406164 2.234186 0.000000 10 H 4.079332 2.234111 2.700342 1.092746 0.000000 11 H 2.507224 3.661875 4.424312 2.553273 2.499726 12 H 4.305462 2.561418 2.473342 3.659636 4.374760 13 C 3.471227 3.127289 3.411541 2.732323 2.656734 14 H 4.315463 3.339468 3.459510 2.759261 2.250404 15 H 3.794239 4.215580 4.478972 3.802887 3.676235 16 C 3.990135 2.726729 2.684684 3.065355 3.292260 17 H 4.915276 2.691160 2.229726 3.186652 3.234263 18 H 4.539719 3.792279 3.668305 4.171765 4.366957 19 C 3.853909 1.489507 2.248431 2.328630 3.352660 20 C 3.082342 2.329166 3.346581 1.489527 2.252944 21 O 3.329684 3.537565 4.532907 2.503857 2.932988 22 O 4.635894 2.503895 2.929810 3.537028 4.540313 23 O 3.414447 2.360142 3.340869 2.359703 3.348056 11 12 13 14 15 11 H 0.000000 12 H 4.882675 0.000000 13 C 2.214406 3.511623 0.000000 14 H 2.491286 4.200598 1.122249 0.000000 15 H 2.616189 4.191679 1.126877 1.800427 0.000000 16 C 3.506783 2.206723 1.522017 2.180308 2.170154 17 H 4.144199 2.493864 2.180561 2.296807 2.926313 18 H 4.238308 2.582121 2.167694 2.877562 2.258147 19 C 4.421087 2.992593 4.331045 4.703928 5.342986 20 C 2.902743 4.480843 3.880421 4.052086 4.822730 21 O 3.040964 5.625636 4.593331 4.703776 5.400958 22 O 5.558630 3.158183 5.319641 5.765527 6.281698 23 O 4.050460 4.152022 4.669866 5.011627 5.627315 16 17 18 19 20 16 C 0.000000 17 H 1.122877 0.000000 18 H 1.126135 1.800971 0.000000 19 C 3.901865 4.031728 4.854972 0.000000 20 C 4.295761 4.582673 5.342451 2.279363 0.000000 21 O 5.275658 5.627973 6.281995 3.407533 1.220610 22 O 4.640647 4.735877 5.456113 1.220462 3.407100 23 O 4.671198 4.949267 5.660459 1.409258 1.408961 21 22 23 21 O 0.000000 22 O 4.439881 0.000000 23 O 2.235420 2.235102 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 0.858886 -0.748802 1.419007 2 6 0 1.318190 -1.364692 0.257585 3 6 0 1.278794 1.344170 0.332362 4 6 0 0.831218 0.648794 1.454444 5 1 0 0.372900 -1.335208 2.213973 6 1 0 0.318025 1.173094 2.274984 7 6 0 -0.286801 -0.705615 -1.036030 8 1 0 0.114233 -1.354403 -1.819034 9 6 0 -0.272062 0.700465 -1.031711 10 1 0 0.165233 1.345374 -1.797843 11 1 0 1.100907 2.429125 0.251213 12 1 0 1.189103 -2.450988 0.119930 13 6 0 2.401431 0.790584 -0.475021 14 1 0 2.393865 1.229150 -1.508000 15 1 0 3.360297 1.132803 0.008002 16 6 0 2.396209 -0.729561 -0.550300 17 1 0 2.315878 -1.063632 -1.619317 18 1 0 3.381824 -1.118316 -0.168707 19 6 0 -1.472581 -1.131799 -0.241723 20 6 0 -1.455732 1.147498 -0.245722 21 8 0 -1.927387 2.232087 0.056099 22 8 0 -1.959245 -2.207666 0.066813 23 8 0 -2.150566 0.013922 0.220520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568599 0.8603313 0.6527435 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7857284884 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513997457598E-01 A.U. after 14 cycles Convg = 0.9436D-08 -V/T = 0.9989 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 0.000259830 0.001078070 -0.000929401 2 6 -0.000369253 -0.001645910 0.000355859 3 6 -0.001782247 -0.000087826 -0.000067533 4 6 0.000648254 0.000129282 -0.000288045 5 1 0.000079528 0.000167943 0.000313610 6 1 0.000074635 0.000052321 0.000155015 7 6 0.000820171 -0.001254736 0.000112303 8 1 -0.000143482 -0.000003766 0.000380168 9 6 -0.001167202 0.001323843 -0.000645047 10 1 0.000102867 -0.000033522 -0.000138205 11 1 0.000048749 0.000023303 0.000307253 12 1 -0.000289391 -0.000102847 -0.000283178 13 6 0.000004542 0.000501175 0.000388949 14 1 0.000018020 -0.000288179 -0.000381891 15 1 0.000280090 -0.000050673 -0.000077278 16 6 0.001184104 -0.000057881 0.000847493 17 1 -0.000025868 0.000435958 0.000321966 18 1 -0.000011514 -0.000112931 -0.000041315 19 6 -0.000013474 0.000189122 -0.000450104 20 6 0.000274251 -0.000050636 0.000108638 21 8 0.000059409 -0.000058120 -0.000009469 22 8 -0.000006908 0.000020949 -0.000029143 23 8 -0.000045109 -0.000174939 0.000049352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782247 RMS 0.000520878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001342154 RMS 0.000241124 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 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09459 0.00074 0.00462 0.00678 0.00751 Eigenvalues --- 0.00982 0.01035 0.01427 0.01651 0.01868 Eigenvalues --- 0.02153 0.02454 0.02634 0.02756 0.03090 Eigenvalues --- 0.03235 0.03331 0.03461 0.03614 0.03662 Eigenvalues --- 0.03732 0.03833 0.04006 0.04393 0.05324 Eigenvalues --- 0.05658 0.06023 0.06378 0.06601 0.07282 Eigenvalues --- 0.07789 0.09175 0.09690 0.10033 0.10117 Eigenvalues --- 0.11481 0.13229 0.14955 0.15328 0.19204 Eigenvalues --- 0.20343 0.25461 0.27560 0.29367 0.30992 Eigenvalues --- 0.34093 0.35331 0.38145 0.38999 0.39811 Eigenvalues --- 0.39886 0.40116 0.40351 0.40600 0.40704 Eigenvalues --- 0.42621 0.43542 0.44581 0.47918 0.49276 Eigenvalues --- 0.67695 0.94434 0.95738 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D6 1 -0.61226 -0.61203 0.14100 0.13742 0.11649 R7 D73 D34 D3 D33 1 0.11579 -0.11293 -0.10650 0.09883 -0.09176 RFO step: Lambda0=5.184394173D-07 Lambda=-3.78687360D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04484705 RMS(Int)= 0.00105097 Iteration 2 RMS(Cart)= 0.00131802 RMS(Int)= 0.00024929 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00024929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63153 0.00015 0.00000 0.00194 0.00216 2.63369 R2 2.64244 -0.00011 0.00000 -0.00171 -0.00131 2.64112 R3 2.08044 -0.00029 0.00000 -0.00053 -0.00053 2.07991 R4 4.08977 0.00007 0.00000 -0.01555 -0.01569 4.07408 R5 2.08355 0.00000 0.00000 -0.00031 -0.00031 2.08324 R6 2.81448 0.00129 0.00000 0.00160 0.00156 2.81604 R7 2.63408 -0.00079 0.00000 -0.01043 -0.01028 2.62380 R8 4.08819 0.00037 0.00000 0.01630 0.01626 4.10445 R9 2.08329 -0.00005 0.00000 -0.00066 -0.00066 2.08264 R10 2.81476 0.00071 0.00000 0.00751 0.00748 2.82224 R11 2.08002 -0.00012 0.00000 -0.00003 -0.00003 2.08000 R12 2.06564 0.00000 0.00000 -0.00023 -0.00023 2.06541 R13 2.65727 0.00134 0.00000 0.00643 0.00602 2.66328 R14 2.81476 0.00026 0.00000 0.00150 0.00146 2.81622 R15 2.06499 -0.00002 0.00000 0.00003 0.00003 2.06502 R16 2.81480 -0.00026 0.00000 -0.00705 -0.00707 2.80773 R17 2.12074 -0.00015 0.00000 0.00045 0.00045 2.12120 R18 2.12949 -0.00020 0.00000 -0.00218 -0.00218 2.12731 R19 2.87619 0.00058 0.00000 0.00902 0.00892 2.88512 R20 2.12193 -0.00006 0.00000 -0.00150 -0.00150 2.12043 R21 2.12809 0.00001 0.00000 -0.00033 -0.00033 2.12776 R22 2.30634 -0.00001 0.00000 -0.00003 -0.00003 2.30631 R23 2.66311 -0.00010 0.00000 -0.00145 -0.00138 2.66173 R24 2.30662 -0.00007 0.00000 -0.00048 -0.00048 2.30614 R25 2.66255 0.00009 0.00000 0.00114 0.00123 2.66378 A1 2.05976 0.00047 0.00000 0.01118 0.01085 2.07061 A2 2.10862 -0.00022 0.00000 -0.00410 -0.00397 2.10465 A3 2.10057 -0.00021 0.00000 -0.00479 -0.00472 2.09586 A4 1.69031 -0.00042 0.00000 0.00146 0.00144 1.69176 A5 2.09585 0.00011 0.00000 -0.01640 -0.01622 2.07963 A6 2.09733 -0.00018 0.00000 -0.01044 -0.01081 2.08652 A7 1.70983 -0.00002 0.00000 -0.00106 -0.00120 1.70863 A8 1.65358 0.00022 0.00000 0.00987 0.00981 1.66339 A9 2.02325 0.00016 0.00000 0.02307 0.02325 2.04650 A10 1.70011 -0.00018 0.00000 -0.01217 -0.01211 1.68800 A11 2.09256 0.00013 0.00000 0.00978 0.01005 2.10261 A12 2.08627 -0.00003 0.00000 0.00643 0.00572 2.09199 A13 1.70192 0.00008 0.00000 0.01367 0.01358 1.71549 A14 1.65885 0.00002 0.00000 -0.01742 -0.01736 1.64149 A15 2.03474 -0.00007 0.00000 -0.01000 -0.00971 2.02504 A16 2.06220 0.00014 0.00000 0.00025 -0.00011 2.06208 A17 2.09926 0.00003 0.00000 0.00133 0.00149 2.10075 A18 2.10852 -0.00016 0.00000 -0.00060 -0.00044 2.10808 A19 1.54613 -0.00024 0.00000 -0.01225 -0.01197 1.53416 A20 1.87015 0.00001 0.00000 0.01408 0.01359 1.88374 A21 1.75636 0.00033 0.00000 -0.00435 -0.00417 1.75219 A22 2.20415 0.00023 0.00000 -0.00336 -0.00338 2.20077 A23 2.09929 0.00011 0.00000 0.01033 0.01029 2.10958 A24 1.86796 -0.00035 0.00000 -0.00483 -0.00471 1.86325 A25 1.88281 -0.00013 0.00000 -0.00865 -0.00936 1.87345 A26 1.55038 0.00004 0.00000 -0.01304 -0.01298 1.53740 A27 1.71899 0.00021 0.00000 0.03526 0.03564 1.75464 A28 2.20456 -0.00002 0.00000 -0.00614 -0.00625 2.19830 A29 1.86857 -0.00006 0.00000 0.00362 0.00364 1.87221 A30 2.10696 0.00003 0.00000 -0.00219 -0.00214 2.10483 A31 1.92688 -0.00010 0.00000 -0.01212 -0.01160 1.91528 A32 1.87142 -0.00006 0.00000 0.00301 0.00324 1.87466 A33 1.97733 0.00039 0.00000 0.01633 0.01503 1.99236 A34 1.85626 0.00015 0.00000 0.00309 0.00291 1.85916 A35 1.92278 -0.00016 0.00000 -0.01067 -0.01010 1.91268 A36 1.90438 -0.00024 0.00000 0.00016 0.00029 1.90468 A37 1.98403 -0.00054 0.00000 -0.01059 -0.01182 1.97221 A38 1.91534 0.00044 0.00000 0.01822 0.01847 1.93381 A39 1.87808 0.00016 0.00000 -0.00737 -0.00690 1.87119 A40 1.92248 -0.00003 0.00000 -0.01342 -0.01273 1.90975 A41 1.90183 0.00010 0.00000 0.01268 0.01276 1.91460 A42 1.85720 -0.00011 0.00000 0.00141 0.00126 1.85846 A43 2.35249 -0.00003 0.00000 -0.00108 -0.00100 2.35149 A44 1.90211 0.00012 0.00000 0.00121 0.00106 1.90318 A45 2.02853 -0.00010 0.00000 -0.00013 -0.00006 2.02847 A46 2.35212 -0.00004 0.00000 0.00268 0.00273 2.35484 A47 1.90186 0.00012 0.00000 -0.00089 -0.00099 1.90087 A48 2.02919 -0.00008 0.00000 -0.00180 -0.00175 2.02744 A49 1.88420 0.00016 0.00000 0.00101 0.00099 1.88519 D1 -1.14768 -0.00020 0.00000 0.00019 0.00050 -1.14718 D2 -2.95145 0.00006 0.00000 0.00482 0.00521 -2.94625 D3 0.59002 -0.00023 0.00000 0.01042 0.01049 0.60051 D4 1.81404 0.00002 0.00000 0.01408 0.01422 1.82826 D5 0.01027 0.00028 0.00000 0.01871 0.01892 0.02919 D6 -2.73144 -0.00002 0.00000 0.02430 0.02421 -2.70723 D7 -0.01259 0.00008 0.00000 0.01190 0.01193 -0.00066 D8 2.95648 0.00020 0.00000 0.01818 0.01809 2.97456 D9 -2.97517 -0.00013 0.00000 -0.00198 -0.00178 -2.97696 D10 -0.00610 -0.00002 0.00000 0.00429 0.00437 -0.00174 D11 -3.00927 -0.00021 0.00000 -0.06087 -0.06100 -3.07027 D12 1.04456 -0.00037 0.00000 -0.05566 -0.05568 0.98889 D13 -0.90495 -0.00012 0.00000 -0.05318 -0.05319 -0.95814 D14 -0.88389 -0.00020 0.00000 -0.07774 -0.07772 -0.96161 D15 -3.11324 -0.00035 0.00000 -0.07253 -0.07239 3.09755 D16 1.22043 -0.00011 0.00000 -0.07005 -0.06991 1.15052 D17 1.15878 0.00001 0.00000 -0.05234 -0.05211 1.10667 D18 -1.07057 -0.00015 0.00000 -0.04713 -0.04678 -1.11735 D19 -3.02009 0.00010 0.00000 -0.04465 -0.04430 -3.06438 D20 -0.52874 0.00038 0.00000 -0.06190 -0.06151 -0.59025 D21 -2.69028 0.00047 0.00000 -0.05061 -0.05029 -2.74057 D22 1.57897 0.00028 0.00000 -0.05775 -0.05762 1.52135 D23 1.22977 -0.00001 0.00000 -0.05622 -0.05608 1.17369 D24 -0.93177 0.00008 0.00000 -0.04494 -0.04486 -0.97663 D25 -2.94571 -0.00011 0.00000 -0.05207 -0.05219 -2.99790 D26 2.99677 0.00010 0.00000 -0.04818 -0.04780 2.94897 D27 0.83523 0.00020 0.00000 -0.03689 -0.03659 0.79865 D28 -1.17870 0.00001 0.00000 -0.04403 -0.04392 -1.22262 D29 1.14638 0.00009 0.00000 -0.00013 -0.00028 1.14610 D30 -1.82174 -0.00004 0.00000 -0.00664 -0.00666 -1.82839 D31 2.94600 0.00011 0.00000 0.01112 0.01092 2.95692 D32 -0.02211 -0.00003 0.00000 0.00462 0.00454 -0.01757 D33 -0.60093 0.00018 0.00000 0.02609 0.02606 -0.57487 D34 2.71414 0.00005 0.00000 0.01958 0.01968 2.73382 D35 -0.96252 0.00000 0.00000 -0.04809 -0.04791 -1.01043 D36 3.08651 0.00004 0.00000 -0.03440 -0.03431 3.05220 D37 0.97638 -0.00001 0.00000 -0.03238 -0.03227 0.94411 D38 -3.08498 -0.00011 0.00000 -0.05856 -0.05857 3.13964 D39 0.96405 -0.00007 0.00000 -0.04487 -0.04497 0.91908 D40 -1.14608 -0.00012 0.00000 -0.04285 -0.04292 -1.18900 D41 1.14406 -0.00006 0.00000 -0.04724 -0.04741 1.09665 D42 -1.09010 -0.00002 0.00000 -0.03355 -0.03381 -1.12391 D43 3.08295 -0.00007 0.00000 -0.03154 -0.03176 3.05119 D44 2.77711 -0.00023 0.00000 -0.09045 -0.09061 2.68650 D45 -1.49094 -0.00014 0.00000 -0.09140 -0.09140 -1.58233 D46 0.61120 -0.00024 0.00000 -0.07914 -0.07938 0.53183 D47 1.00618 -0.00003 0.00000 -0.06717 -0.06722 0.93895 D48 3.02131 0.00006 0.00000 -0.06813 -0.06801 2.95330 D49 -1.15973 -0.00004 0.00000 -0.05587 -0.05599 -1.21572 D50 -0.75674 -0.00011 0.00000 -0.07163 -0.07181 -0.82855 D51 1.25840 -0.00002 0.00000 -0.07258 -0.07260 1.18580 D52 -2.92264 -0.00012 0.00000 -0.06032 -0.06058 -2.98322 D53 -0.04580 -0.00005 0.00000 0.05404 0.05417 0.00837 D54 1.73701 -0.00012 0.00000 0.02656 0.02646 1.76347 D55 -1.88094 -0.00021 0.00000 0.01632 0.01631 -1.86463 D56 -1.81244 0.00016 0.00000 0.06039 0.06061 -1.75183 D57 -0.02963 0.00009 0.00000 0.03291 0.03290 0.00327 D58 2.63560 0.00000 0.00000 0.02267 0.02275 2.65835 D59 1.82597 0.00019 0.00000 0.05298 0.05311 1.87908 D60 -2.67441 0.00012 0.00000 0.02550 0.02541 -2.64900 D61 -0.00917 0.00002 0.00000 0.01527 0.01525 0.00608 D62 -1.19837 0.00002 0.00000 -0.00276 -0.00304 -1.20140 D63 1.95493 -0.00001 0.00000 -0.00317 -0.00351 1.95142 D64 0.45306 -0.00003 0.00000 -0.01742 -0.01737 0.43569 D65 -2.67682 -0.00007 0.00000 -0.01783 -0.01784 -2.69467 D66 3.13361 -0.00001 0.00000 -0.01485 -0.01470 3.11892 D67 0.00373 -0.00004 0.00000 -0.01526 -0.01517 -0.01144 D68 1.21094 0.00009 0.00000 -0.01380 -0.01362 1.19732 D69 -1.93855 0.00008 0.00000 -0.01597 -0.01578 -1.95433 D70 -3.12192 0.00002 0.00000 -0.00839 -0.00845 -3.13037 D71 0.01178 0.00000 0.00000 -0.01057 -0.01061 0.00116 D72 -0.42461 -0.00009 0.00000 -0.01936 -0.01942 -0.44403 D73 2.70909 -0.00010 0.00000 -0.02153 -0.02159 2.68750 D74 -0.05609 0.00008 0.00000 0.09361 0.09367 0.03758 D75 2.10157 0.00024 0.00000 0.09947 0.09960 2.20117 D76 -2.15042 0.00016 0.00000 0.10093 0.10121 -2.04920 D77 -2.22423 0.00004 0.00000 0.10573 0.10573 -2.11850 D78 -0.06657 0.00020 0.00000 0.11159 0.11166 0.04509 D79 1.96463 0.00012 0.00000 0.11304 0.11327 2.07791 D80 2.02724 0.00009 0.00000 0.10798 0.10778 2.13502 D81 -2.09829 0.00025 0.00000 0.11383 0.11371 -1.98458 D82 -0.06709 0.00017 0.00000 0.11529 0.11532 0.04824 D83 0.00368 0.00004 0.00000 0.00856 0.00850 0.01218 D84 -3.12865 0.00002 0.00000 0.00824 0.00814 -3.12051 D85 -0.00940 -0.00003 0.00000 0.00096 0.00103 -0.00837 D86 3.12594 -0.00004 0.00000 -0.00074 -0.00066 3.12528 Item Value Threshold Converged? Maximum Force 0.001342 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.179928 0.001800 NO RMS Displacement 0.044832 0.001200 NO Predicted change in Energy=-2.338548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.030542 0.759992 -0.181243 2 6 0 -0.706054 0.549950 0.198215 3 6 0 -1.664716 3.095860 0.168040 4 6 0 -2.523380 2.067739 -0.197299 5 1 0 -2.627111 -0.059725 -0.609709 6 1 0 -3.507767 2.285965 -0.638742 7 6 0 0.206710 1.565386 -1.470226 8 1 0 1.177590 1.252056 -1.078050 9 6 0 -0.290305 2.883844 -1.500356 10 1 0 0.229610 3.773944 -1.137670 11 1 0 -1.951093 4.147577 0.005354 12 1 0 -0.252461 -0.442014 0.038365 13 6 0 -0.613885 2.855190 1.201616 14 1 0 0.243338 3.562167 1.042451 15 1 0 -1.060265 3.113421 2.202273 16 6 0 -0.093500 1.420420 1.241147 17 1 0 1.024747 1.426444 1.148643 18 1 0 -0.328871 0.958739 2.240768 19 6 0 -0.429019 0.840499 -2.606587 20 6 0 -1.235088 2.973060 -2.643591 21 8 0 -1.924047 3.857767 -3.125153 22 8 0 -0.349981 -0.291878 -3.054878 23 8 0 -1.297916 1.718554 -3.283336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393690 0.000000 3 C 2.390001 2.720588 0.000000 4 C 1.397623 2.400581 1.388456 0.000000 5 H 1.100642 2.171383 3.389515 2.169549 0.000000 6 H 2.172578 3.400565 2.168793 1.100687 2.505725 7 C 2.704706 2.155909 2.920360 3.053866 3.378168 8 H 3.367269 2.381159 3.609855 3.890789 4.051649 9 C 3.046183 2.916342 2.171982 2.711202 3.862449 10 H 3.886766 3.613059 2.398573 3.372595 4.810054 11 H 3.393650 3.811855 1.102083 2.166635 4.305426 12 H 2.157456 1.102402 3.811539 3.392856 2.491006 13 C 2.882546 2.515838 1.493468 2.494637 3.978782 14 H 3.810531 3.269179 2.150048 3.380093 4.907873 15 H 3.487293 3.273087 2.122209 2.998683 4.520078 16 C 2.492286 1.490184 2.535227 2.896976 3.469248 17 H 3.398168 2.160377 3.313871 3.848640 4.317009 18 H 2.966702 2.116932 3.263122 3.462647 3.800579 19 C 2.907516 2.833387 3.783141 3.420108 3.103150 20 C 3.404935 3.771897 2.846916 2.909236 3.907965 21 O 4.274828 4.844578 3.390114 3.483637 4.708344 22 O 3.491202 3.379064 4.857211 4.296186 3.349338 23 O 3.328448 3.719830 3.734102 3.338761 3.475244 6 7 8 9 10 6 H 0.000000 7 C 3.874008 0.000000 8 H 4.818145 1.092970 0.000000 9 C 3.384065 1.409348 2.235125 0.000000 10 H 4.053517 2.233573 2.694835 1.092764 0.000000 11 H 2.510715 3.674392 4.398461 2.573403 2.490296 12 H 4.300856 2.552713 2.482197 3.664755 4.403380 13 C 3.476418 3.078264 3.313050 2.721429 2.651009 14 H 4.304171 3.209676 3.271997 2.685287 2.190426 15 H 3.840093 4.181972 4.385567 3.788801 3.640782 16 C 3.992539 2.731791 2.650036 3.113869 3.361881 17 H 4.947444 2.747173 2.238735 3.297055 3.371976 18 H 4.489821 3.798203 3.656503 4.207556 4.432959 19 C 3.929437 1.490278 2.255436 2.327712 3.346133 20 C 3.107505 2.331762 3.351684 1.485787 2.248234 21 O 3.340803 3.540327 4.538778 2.501520 2.931784 22 O 4.738628 2.504088 2.936844 3.536284 4.532386 23 O 3.492746 2.361087 3.347990 2.356311 3.340936 11 12 13 14 15 11 H 0.000000 12 H 4.893954 0.000000 13 C 2.211206 3.515016 0.000000 14 H 2.496759 4.157820 1.122489 0.000000 15 H 2.586408 4.239830 1.125724 1.801650 0.000000 16 C 3.523524 2.222749 1.526738 2.177159 2.173626 17 H 4.191336 2.520935 2.174681 2.276661 2.881545 18 H 4.218693 2.611231 2.181192 2.922537 2.275758 19 C 4.480592 2.944790 4.312257 4.601632 5.356284 20 C 2.984805 4.452098 3.896845 4.014935 4.851048 21 O 3.144009 5.593761 4.630616 4.706789 5.448085 22 O 5.624708 3.098419 5.300134 5.656306 6.303824 23 O 4.140323 4.098138 4.677033 4.948415 5.665161 16 17 18 19 20 16 C 0.000000 17 H 1.122082 0.000000 18 H 1.125963 1.801046 0.000000 19 C 3.905629 4.069216 4.849831 0.000000 20 C 4.336485 4.677597 5.360568 2.280117 0.000000 21 O 5.325048 5.733415 6.304130 3.407040 1.220357 22 O 4.631800 4.744691 5.441356 1.220447 3.407696 23 O 4.691530 5.012238 5.659691 1.408528 1.409613 21 22 23 21 O 0.000000 22 O 4.438713 0.000000 23 O 2.234568 2.234415 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 0.861286 -0.681392 1.438417 2 6 0 1.305423 -1.353175 0.300953 3 6 0 1.310386 1.367396 0.292605 4 6 0 0.863258 0.716224 1.434473 5 1 0 0.372732 -1.230108 2.257952 6 1 0 0.376219 1.275594 2.247744 7 6 0 -0.274420 -0.707219 -1.016158 8 1 0 0.159437 -1.350052 -1.786300 9 6 0 -0.286353 0.702070 -1.020890 10 1 0 0.134776 1.344646 -1.797987 11 1 0 1.168550 2.454215 0.177296 12 1 0 1.136640 -2.439461 0.218585 13 6 0 2.391187 0.755910 -0.537093 14 1 0 2.303771 1.114106 -1.597299 15 1 0 3.374130 1.143157 -0.148357 16 6 0 2.409777 -0.770515 -0.512409 17 1 0 2.379066 -1.161065 -1.563883 18 1 0 3.378471 -1.131101 -0.065865 19 6 0 -1.468264 -1.144386 -0.238630 20 6 0 -1.475979 1.135712 -0.243518 21 8 0 -1.963874 2.213542 0.055670 22 8 0 -1.950282 -2.225149 0.059870 23 8 0 -2.161044 -0.006353 0.218413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570960 0.8545656 0.6486084 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3326396808 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513083806886E-01 A.U. after 15 cycles Convg = 0.2576D-08 -V/T = 0.9989 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 -0.000351343 -0.001073071 -0.000312006 2 6 -0.002602539 -0.000404288 -0.000335986 3 6 0.004218028 0.000969336 0.003187062 4 6 -0.001599260 -0.001921105 -0.000677167 5 1 0.000063063 -0.000131929 -0.000335523 6 1 -0.000075342 -0.000217229 -0.000081026 7 6 -0.000952678 0.001927341 -0.001206281 8 1 0.000266937 0.000030713 -0.000722172 9 6 0.002473715 -0.000752412 0.001803541 10 1 -0.000051606 0.000302577 -0.000151770 11 1 -0.000108271 -0.000126456 -0.000293200 12 1 0.001214559 0.000403561 0.001040132 13 6 0.000007411 -0.000591585 0.000383470 14 1 0.000050869 0.000243145 0.000503261 15 1 0.000031825 -0.000316538 0.000025760 16 6 -0.001493417 0.002554629 -0.001674772 17 1 -0.000101231 -0.000910768 -0.000465889 18 1 -0.000173881 0.000988796 0.000133087 19 6 0.000168553 0.000007964 0.000555244 20 6 -0.000647804 -0.000910539 -0.000919592 21 8 -0.000209973 0.000345146 -0.000166700 22 8 0.000014458 -0.000246727 0.000033916 23 8 -0.000142072 -0.000170562 -0.000323387 ------------------------------------------------------------------- Cartesian Forces: Max 0.004218028 RMS 0.001084587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003258346 RMS 0.000566711 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09483 -0.00091 0.00463 0.00679 0.00779 Eigenvalues --- 0.00989 0.01146 0.01432 0.01672 0.01875 Eigenvalues --- 0.02161 0.02458 0.02666 0.02803 0.03098 Eigenvalues --- 0.03266 0.03346 0.03468 0.03624 0.03667 Eigenvalues --- 0.03754 0.03839 0.04020 0.04402 0.05342 Eigenvalues --- 0.05676 0.06058 0.06387 0.06613 0.07287 Eigenvalues --- 0.07815 0.09279 0.09700 0.10074 0.10154 Eigenvalues --- 0.11516 0.13291 0.15016 0.15508 0.19250 Eigenvalues --- 0.20355 0.25564 0.27572 0.29441 0.31029 Eigenvalues --- 0.34171 0.35468 0.38191 0.39039 0.39815 Eigenvalues --- 0.39887 0.40117 0.40356 0.40602 0.40706 Eigenvalues --- 0.42667 0.43557 0.44641 0.48027 0.49400 Eigenvalues --- 0.67842 0.94435 0.95741 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 R7 1 0.61230 0.61177 -0.14090 -0.13645 -0.11566 D6 D73 D34 D3 D46 1 -0.11488 0.11164 0.10760 -0.09814 -0.09367 RFO step: Lambda0=1.008605808D-05 Lambda=-1.37672602D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07955377 RMS(Int)= 0.00321134 Iteration 2 RMS(Cart)= 0.00432905 RMS(Int)= 0.00083100 Iteration 3 RMS(Cart)= 0.00000990 RMS(Int)= 0.00083097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63369 -0.00073 0.00000 -0.00675 -0.00665 2.62705 R2 2.64112 -0.00059 0.00000 -0.00132 -0.00125 2.63987 R3 2.07991 0.00019 0.00000 -0.00141 -0.00141 2.07850 R4 4.07408 0.00094 0.00000 0.04719 0.04702 4.12110 R5 2.08324 -0.00001 0.00000 -0.00054 -0.00054 2.08270 R6 2.81604 -0.00012 0.00000 0.00104 0.00130 2.81734 R7 2.62380 0.00326 0.00000 0.02594 0.02590 2.64970 R8 4.10445 0.00056 0.00000 -0.06750 -0.06758 4.03687 R9 2.08264 -0.00005 0.00000 0.00255 0.00255 2.08518 R10 2.82224 -0.00140 0.00000 -0.02456 -0.02457 2.79767 R11 2.08000 0.00006 0.00000 -0.00046 -0.00046 2.07954 R12 2.06541 -0.00003 0.00000 -0.00052 -0.00052 2.06490 R13 2.66328 -0.00165 0.00000 -0.00306 -0.00361 2.65967 R14 2.81622 -0.00032 0.00000 -0.01027 -0.01019 2.80603 R15 2.06502 0.00017 0.00000 0.00201 0.00201 2.06704 R16 2.80773 0.00157 0.00000 0.02208 0.02190 2.82963 R17 2.12120 0.00012 0.00000 0.00194 0.00194 2.12314 R18 2.12731 -0.00006 0.00000 0.00036 0.00036 2.12767 R19 2.88512 -0.00217 0.00000 -0.02502 -0.02466 2.86046 R20 2.12043 -0.00007 0.00000 -0.00091 -0.00091 2.11951 R21 2.12776 -0.00025 0.00000 0.00313 0.00313 2.13089 R22 2.30631 0.00022 0.00000 0.00221 0.00221 2.30852 R23 2.66173 0.00008 0.00000 0.00292 0.00314 2.66487 R24 2.30614 0.00043 0.00000 0.00092 0.00092 2.30706 R25 2.66378 0.00027 0.00000 0.00284 0.00289 2.66667 A1 2.07061 -0.00111 0.00000 -0.02904 -0.02963 2.04099 A2 2.10465 0.00042 0.00000 0.01040 0.01065 2.11530 A3 2.09586 0.00071 0.00000 0.01951 0.01984 2.11570 A4 1.69176 0.00063 0.00000 0.00138 0.00133 1.69309 A5 2.07963 0.00014 0.00000 0.05942 0.05941 2.13904 A6 2.08652 0.00032 0.00000 -0.00502 -0.00522 2.08130 A7 1.70863 0.00015 0.00000 -0.01076 -0.01011 1.69852 A8 1.66339 -0.00078 0.00000 -0.00329 -0.00505 1.65833 A9 2.04650 -0.00046 0.00000 -0.04991 -0.04953 1.99697 A10 1.68800 -0.00047 0.00000 -0.00867 -0.00946 1.67854 A11 2.10261 -0.00041 0.00000 -0.03370 -0.03374 2.06887 A12 2.09199 0.00050 0.00000 0.02885 0.02830 2.12028 A13 1.71549 -0.00007 0.00000 -0.00738 -0.00654 1.70895 A14 1.64149 0.00049 0.00000 0.02495 0.02375 1.66524 A15 2.02504 -0.00005 0.00000 0.00235 0.00305 2.02809 A16 2.06208 0.00010 0.00000 0.00647 0.00574 2.06783 A17 2.10075 -0.00030 0.00000 -0.00052 -0.00019 2.10056 A18 2.10808 0.00021 0.00000 -0.00554 -0.00514 2.10294 A19 1.53416 0.00073 0.00000 0.04892 0.04976 1.58392 A20 1.88374 -0.00013 0.00000 0.00375 0.00071 1.88445 A21 1.75219 -0.00082 0.00000 -0.08411 -0.08220 1.66999 A22 2.20077 -0.00065 0.00000 -0.00508 -0.00551 2.19526 A23 2.10958 -0.00033 0.00000 -0.00569 -0.00514 2.10444 A24 1.86325 0.00098 0.00000 0.02031 0.02014 1.88339 A25 1.87345 -0.00001 0.00000 -0.01340 -0.01600 1.85745 A26 1.53740 -0.00024 0.00000 0.01941 0.02088 1.55829 A27 1.75464 0.00044 0.00000 0.04460 0.04556 1.80020 A28 2.19830 0.00028 0.00000 0.00820 0.00778 2.20609 A29 1.87221 -0.00061 0.00000 -0.02044 -0.01982 1.85239 A30 2.10483 0.00029 0.00000 -0.01160 -0.01287 2.09196 A31 1.91528 0.00030 0.00000 0.01348 0.01427 1.92955 A32 1.87466 0.00077 0.00000 0.01747 0.01797 1.89263 A33 1.99236 -0.00136 0.00000 -0.03350 -0.03563 1.95673 A34 1.85916 -0.00029 0.00000 -0.01318 -0.01364 1.84552 A35 1.91268 0.00058 0.00000 0.01924 0.01940 1.93208 A36 1.90468 0.00006 0.00000 -0.00273 -0.00131 1.90336 A37 1.97221 0.00177 0.00000 0.02714 0.02438 1.99659 A38 1.93381 -0.00110 0.00000 -0.02157 -0.02138 1.91243 A39 1.87119 -0.00008 0.00000 -0.00402 -0.00320 1.86798 A40 1.90975 0.00001 0.00000 0.03211 0.03232 1.94207 A41 1.91460 -0.00104 0.00000 -0.03912 -0.03738 1.87722 A42 1.85846 0.00035 0.00000 0.00247 0.00227 1.86074 A43 2.35149 -0.00008 0.00000 0.00140 0.00136 2.35284 A44 1.90318 -0.00005 0.00000 -0.00388 -0.00393 1.89924 A45 2.02847 0.00013 0.00000 0.00265 0.00259 2.03106 A46 2.35484 -0.00006 0.00000 -0.00985 -0.00968 2.34516 A47 1.90087 0.00004 0.00000 0.00694 0.00654 1.90741 A48 2.02744 0.00002 0.00000 0.00283 0.00303 2.03046 A49 1.88519 -0.00036 0.00000 -0.00285 -0.00286 1.88233 D1 -1.14718 -0.00016 0.00000 -0.01026 -0.00923 -1.15641 D2 -2.94625 -0.00075 0.00000 -0.01358 -0.01379 -2.96004 D3 0.60051 -0.00063 0.00000 -0.01441 -0.01551 0.58500 D4 1.82826 0.00002 0.00000 -0.00248 -0.00149 1.82677 D5 0.02919 -0.00056 0.00000 -0.00581 -0.00605 0.02314 D6 -2.70723 -0.00045 0.00000 -0.00664 -0.00778 -2.71501 D7 -0.00066 -0.00006 0.00000 0.05266 0.05242 0.05176 D8 2.97456 0.00001 0.00000 0.05491 0.05472 3.02929 D9 -2.97696 -0.00022 0.00000 0.04579 0.04558 -2.93137 D10 -0.00174 -0.00015 0.00000 0.04803 0.04789 0.04615 D11 -3.07027 0.00036 0.00000 -0.05660 -0.05620 -3.12648 D12 0.98889 0.00080 0.00000 -0.07049 -0.07039 0.91849 D13 -0.95814 0.00011 0.00000 -0.05869 -0.05940 -1.01755 D14 -0.96161 0.00068 0.00000 0.00275 0.00326 -0.95835 D15 3.09755 0.00112 0.00000 -0.01113 -0.01093 3.08662 D16 1.15052 0.00043 0.00000 0.00067 0.00006 1.15058 D17 1.10667 0.00007 0.00000 -0.05107 -0.05011 1.05656 D18 -1.11735 0.00051 0.00000 -0.06495 -0.06430 -1.18165 D19 -3.06438 -0.00018 0.00000 -0.05316 -0.05331 -3.11770 D20 -0.59025 -0.00017 0.00000 -0.09624 -0.09713 -0.68738 D21 -2.74057 -0.00064 0.00000 -0.14185 -0.14135 -2.88192 D22 1.52135 -0.00043 0.00000 -0.13112 -0.13121 1.39014 D23 1.17369 0.00016 0.00000 -0.09762 -0.09962 1.07407 D24 -0.97663 -0.00031 0.00000 -0.14323 -0.14384 -1.12047 D25 -2.99790 -0.00010 0.00000 -0.13249 -0.13371 -3.13160 D26 2.94897 -0.00019 0.00000 -0.12178 -0.12285 2.82612 D27 0.79865 -0.00066 0.00000 -0.16739 -0.16706 0.63158 D28 -1.22262 -0.00046 0.00000 -0.15665 -0.15693 -1.37955 D29 1.14610 0.00028 0.00000 0.01320 0.01209 1.15819 D30 -1.82839 0.00026 0.00000 0.01044 0.00929 -1.81910 D31 2.95692 -0.00022 0.00000 -0.01003 -0.00971 2.94721 D32 -0.01757 -0.00024 0.00000 -0.01279 -0.01251 -0.03008 D33 -0.57487 -0.00011 0.00000 -0.01679 -0.01615 -0.59102 D34 2.73382 -0.00013 0.00000 -0.01955 -0.01895 2.71487 D35 -1.01043 -0.00029 0.00000 -0.10085 -0.10082 -1.11125 D36 3.05220 -0.00050 0.00000 -0.11410 -0.11346 2.93874 D37 0.94411 -0.00078 0.00000 -0.10929 -0.10949 0.83462 D38 3.13964 0.00027 0.00000 -0.06208 -0.06231 3.07733 D39 0.91908 0.00006 0.00000 -0.07532 -0.07495 0.84413 D40 -1.18900 -0.00022 0.00000 -0.07051 -0.07099 -1.25999 D41 1.09665 0.00023 0.00000 -0.06833 -0.06916 1.02749 D42 -1.12391 0.00002 0.00000 -0.08157 -0.08180 -1.20571 D43 3.05119 -0.00026 0.00000 -0.07676 -0.07784 2.97335 D44 2.68650 -0.00013 0.00000 -0.07550 -0.07581 2.61069 D45 -1.58233 0.00010 0.00000 -0.07456 -0.07439 -1.65672 D46 0.53183 -0.00014 0.00000 -0.08690 -0.08613 0.44570 D47 0.93895 0.00004 0.00000 -0.08529 -0.08480 0.85415 D48 2.95330 0.00027 0.00000 -0.08435 -0.08338 2.86993 D49 -1.21572 0.00003 0.00000 -0.09669 -0.09512 -1.31084 D50 -0.82855 -0.00012 0.00000 -0.09016 -0.09026 -0.91881 D51 1.18580 0.00011 0.00000 -0.08921 -0.08883 1.09697 D52 -2.98322 -0.00013 0.00000 -0.10156 -0.10057 -3.08380 D53 0.00837 0.00072 0.00000 0.11399 0.11345 0.12182 D54 1.76347 0.00053 0.00000 0.13258 0.13164 1.89511 D55 -1.86463 0.00048 0.00000 0.07793 0.07717 -1.78747 D56 -1.75183 0.00016 0.00000 0.04861 0.04938 -1.70246 D57 0.00327 -0.00003 0.00000 0.06720 0.06757 0.07084 D58 2.65835 -0.00008 0.00000 0.01256 0.01309 2.67145 D59 1.87908 0.00016 0.00000 0.02927 0.02945 1.90853 D60 -2.64900 -0.00003 0.00000 0.04785 0.04764 -2.60136 D61 0.00608 -0.00008 0.00000 -0.00679 -0.00683 -0.00075 D62 -1.20140 -0.00011 0.00000 0.00556 0.00355 -1.19786 D63 1.95142 -0.00009 0.00000 -0.01514 -0.01738 1.93404 D64 0.43569 0.00018 0.00000 0.01091 0.01143 0.44713 D65 -2.69467 0.00021 0.00000 -0.00980 -0.00949 -2.70416 D66 3.11892 0.00004 0.00000 0.02869 0.02947 -3.13480 D67 -0.01144 0.00007 0.00000 0.00798 0.00854 -0.00290 D68 1.19732 0.00005 0.00000 0.01735 0.01913 1.21645 D69 -1.95433 0.00009 0.00000 0.00655 0.00892 -1.94541 D70 -3.13037 0.00002 0.00000 0.01429 0.01323 -3.11714 D71 0.00116 0.00006 0.00000 0.00349 0.00302 0.00418 D72 -0.44403 -0.00001 0.00000 -0.03001 -0.02984 -0.47388 D73 2.68750 0.00003 0.00000 -0.04081 -0.04005 2.64744 D74 0.03758 -0.00020 0.00000 0.12729 0.12677 0.16435 D75 2.20117 -0.00037 0.00000 0.14264 0.14213 2.34330 D76 -2.04920 -0.00053 0.00000 0.14172 0.14125 -1.90795 D77 -2.11850 -0.00007 0.00000 0.11895 0.11927 -1.99922 D78 0.04509 -0.00023 0.00000 0.13430 0.13463 0.17972 D79 2.07791 -0.00040 0.00000 0.13338 0.13375 2.21166 D80 2.13502 -0.00007 0.00000 0.12552 0.12551 2.26053 D81 -1.98458 -0.00024 0.00000 0.14087 0.14087 -1.84371 D82 0.04824 -0.00040 0.00000 0.13995 0.13999 0.18823 D83 0.01218 -0.00004 0.00000 -0.00595 -0.00668 0.00551 D84 -3.12051 -0.00002 0.00000 -0.02234 -0.02325 3.13943 D85 -0.00837 -0.00001 0.00000 0.00163 0.00236 -0.00601 D86 3.12528 0.00002 0.00000 -0.00698 -0.00587 3.11941 Item Value Threshold Converged? Maximum Force 0.003258 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.366633 0.001800 NO RMS Displacement 0.079603 0.001200 NO Predicted change in Energy=-9.972588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045430 0.767513 -0.239359 2 6 0 -0.732039 0.544457 0.157917 3 6 0 -1.612188 3.092547 0.198836 4 6 0 -2.507905 2.084603 -0.185604 5 1 0 -2.638875 -0.026072 -0.716660 6 1 0 -3.500366 2.342230 -0.585140 7 6 0 0.226630 1.643453 -1.463504 8 1 0 1.214228 1.392631 -1.068884 9 6 0 -0.338614 2.931604 -1.508660 10 1 0 0.149735 3.865372 -1.215309 11 1 0 -1.914067 4.145351 0.064555 12 1 0 -0.219222 -0.417836 -0.002309 13 6 0 -0.544891 2.840341 1.193344 14 1 0 0.349309 3.487915 0.985148 15 1 0 -0.920816 3.155337 2.206822 16 6 0 -0.147903 1.380562 1.245306 17 1 0 0.967408 1.262176 1.252395 18 1 0 -0.522884 0.960656 2.222341 19 6 0 -0.374511 0.842315 -2.559721 20 6 0 -1.303616 2.922658 -2.653571 21 8 0 -2.040342 3.756701 -3.155628 22 8 0 -0.248133 -0.306433 -2.955648 23 8 0 -1.299509 1.646875 -3.256636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390173 0.000000 3 C 2.405306 2.696127 0.000000 4 C 1.396961 2.375660 1.402161 0.000000 5 H 1.099895 2.174032 3.408519 2.180395 0.000000 6 H 2.171667 3.383454 2.177799 1.100445 2.523553 7 C 2.725447 2.180790 2.871323 3.050463 3.399443 8 H 3.421148 2.452018 3.533476 3.887581 4.121066 9 C 3.034409 2.937811 2.136220 2.678379 3.829662 10 H 3.920199 3.700237 2.387768 3.360726 4.813349 11 H 3.394026 3.791088 1.103430 2.159146 4.305394 12 H 2.190041 1.102117 3.782010 3.396155 2.553135 13 C 2.932724 2.525513 1.480465 2.515167 4.031031 14 H 3.825544 3.243080 2.149901 3.391699 4.916655 15 H 3.598648 3.324206 2.124606 3.064153 4.649714 16 C 2.486095 1.490872 2.483974 2.848296 3.468843 17 H 3.398119 2.145022 3.333851 3.849939 4.306046 18 H 2.900933 2.116320 3.134663 3.316890 3.753502 19 C 2.860358 2.757191 3.768955 3.425066 3.046033 20 C 3.320145 3.726528 2.874075 2.871152 3.772208 21 O 4.176110 4.796848 3.446280 3.440286 4.540504 22 O 3.429557 3.263812 4.833682 4.300787 3.287449 23 O 3.230115 3.632702 3.758726 3.329124 3.323272 6 7 8 9 10 6 H 0.000000 7 C 3.892340 0.000000 8 H 4.833544 1.092697 0.000000 9 C 3.346181 1.407435 2.230058 0.000000 10 H 4.005036 2.237060 2.696114 1.093829 0.000000 11 H 2.487910 3.630019 4.318377 2.535792 2.444528 12 H 4.327073 2.565694 2.543649 3.674520 4.466919 13 C 3.485104 3.014403 3.210613 2.711402 2.708284 14 H 4.312586 3.068059 3.058977 2.646091 2.241498 15 H 3.887194 4.132036 4.289032 3.767469 3.655299 16 C 3.938826 2.747187 2.685334 3.166454 3.509629 17 H 4.950157 2.840815 2.338006 3.480820 3.678965 18 H 4.319270 3.822752 3.746507 4.223619 4.550519 19 C 3.989948 1.484885 2.247117 2.339048 3.349798 20 C 3.072624 2.322558 3.345408 1.497374 2.251563 21 O 3.277164 3.531043 4.531617 2.507821 2.927983 22 O 4.817857 2.500790 2.930051 3.547794 4.537734 23 O 3.530465 2.354662 3.342121 2.372608 3.345004 11 12 13 14 15 11 H 0.000000 12 H 4.868228 0.000000 13 C 2.202693 3.485881 0.000000 14 H 2.530333 4.068561 1.123518 0.000000 15 H 2.560466 4.259115 1.125913 1.793409 0.000000 16 C 3.486771 2.189946 1.513690 2.180789 2.161420 17 H 4.245769 2.409318 2.186582 2.325378 2.839081 18 H 4.090686 2.634676 2.143020 2.945913 2.230519 19 C 4.490780 2.855249 4.255189 4.482099 5.326204 20 C 3.042342 4.400454 3.921887 4.036329 4.880994 21 O 3.246010 5.539554 4.689312 4.788393 5.510976 22 O 5.631638 2.955581 5.215782 5.503080 6.251996 23 O 4.201236 4.002586 4.668633 4.909253 5.680515 16 17 18 19 20 16 C 0.000000 17 H 1.121599 0.000000 18 H 1.127620 1.803519 0.000000 19 C 3.849583 4.063158 4.785826 0.000000 20 C 4.349135 4.813660 5.313521 2.280322 0.000000 21 O 5.347484 5.890660 6.248447 3.409361 1.220842 22 O 4.528136 4.652494 5.337843 1.221618 3.410618 23 O 4.654525 5.061449 5.576130 1.410188 1.411143 21 22 23 21 O 0.000000 22 O 4.445341 0.000000 23 O 2.238392 2.238615 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 0.782109 -0.606830 1.470568 2 6 0 1.258642 -1.321999 0.377851 3 6 0 1.331221 1.368047 0.212063 4 6 0 0.851627 0.786312 1.394277 5 1 0 0.237919 -1.106737 2.285258 6 1 0 0.395671 1.409605 2.178235 7 6 0 -0.254309 -0.666468 -1.049421 8 1 0 0.196662 -1.281572 -1.831890 9 6 0 -0.291363 0.740309 -1.027534 10 1 0 0.067346 1.411375 -1.813320 11 1 0 1.214619 2.456736 0.075251 12 1 0 1.099020 -2.406479 0.263458 13 6 0 2.385649 0.716716 -0.597706 14 1 0 2.261357 0.970719 -1.685054 15 1 0 3.382137 1.145217 -0.295911 16 6 0 2.412038 -0.783553 -0.398327 17 1 0 2.489927 -1.323015 -1.378581 18 1 0 3.346004 -1.033175 0.182125 19 6 0 -1.416403 -1.166033 -0.271696 20 6 0 -1.498201 1.112301 -0.222990 21 8 0 -2.018585 2.169470 0.096462 22 8 0 -1.843704 -2.271826 0.023239 23 8 0 -2.144802 -0.062079 0.217538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594142 0.8653093 0.6562024 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2770162777 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.499039495673E-01 A.U. after 15 cycles Convg = 0.9064D-08 -V/T = 0.9989 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 -0.001302982 0.002303241 0.000869599 2 6 0.008919138 0.000502229 0.001376978 3 6 -0.011591045 0.001467576 -0.010155454 4 6 0.002227125 0.002807059 0.001949629 5 1 -0.000448474 0.000435677 0.000089946 6 1 0.000422417 0.000424433 -0.000475430 7 6 0.002992392 -0.004049847 0.003245102 8 1 -0.000679337 -0.000476685 0.001193631 9 6 -0.003864387 -0.000573323 -0.004376889 10 1 -0.000078873 -0.000400513 0.000242437 11 1 0.000022739 0.000473109 0.000580082 12 1 -0.003351246 -0.001384380 -0.002281841 13 6 0.002803681 0.001522786 0.002012314 14 1 -0.000048851 -0.000381834 -0.000696944 15 1 -0.000868190 0.000268887 0.000186362 16 6 0.002836380 -0.006288678 0.004635564 17 1 0.000350377 0.001982234 -0.000139363 18 1 0.001130729 -0.002181412 0.000209355 19 6 -0.001351494 0.000009903 -0.001049249 20 6 0.000754228 0.000421886 0.000544679 21 8 0.000659884 -0.001562683 0.000545233 22 8 0.000019453 0.001914383 -0.000299448 23 8 0.000446337 0.002765953 0.001793708 ------------------------------------------------------------------- Cartesian Forces: Max 0.011591045 RMS 0.002836630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007268774 RMS 0.001472815 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 11 12 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09531 -0.00314 0.00248 0.00677 0.00793 Eigenvalues --- 0.00971 0.01215 0.01469 0.01689 0.01891 Eigenvalues --- 0.02148 0.02455 0.02657 0.02883 0.03108 Eigenvalues --- 0.03311 0.03444 0.03535 0.03653 0.03723 Eigenvalues --- 0.03835 0.03881 0.04201 0.04411 0.05389 Eigenvalues --- 0.05880 0.06141 0.06393 0.06673 0.07291 Eigenvalues --- 0.07822 0.09457 0.09707 0.10089 0.10199 Eigenvalues --- 0.11559 0.13445 0.15067 0.15993 0.19254 Eigenvalues --- 0.20465 0.25884 0.27581 0.29593 0.31090 Eigenvalues --- 0.34250 0.35720 0.38286 0.39092 0.39820 Eigenvalues --- 0.39888 0.40119 0.40363 0.40603 0.40712 Eigenvalues --- 0.42756 0.43604 0.44705 0.48169 0.49600 Eigenvalues --- 0.68102 0.94436 0.95763 Eigenvectors required to have negative eigenvalues: R8 R4 D60 R13 D34 1 0.61297 0.61068 -0.13969 -0.13918 0.11402 D6 R7 D73 D54 D33 1 -0.11353 -0.11321 0.11093 -0.10063 0.09805 RFO step: Lambda0=3.940331160D-05 Lambda=-3.74156646D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08982374 RMS(Int)= 0.00342435 Iteration 2 RMS(Cart)= 0.00432971 RMS(Int)= 0.00109677 Iteration 3 RMS(Cart)= 0.00001253 RMS(Int)= 0.00109671 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00109671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62705 0.00433 0.00000 0.01597 0.01587 2.64291 R2 2.63987 0.00132 0.00000 0.00534 0.00547 2.64534 R3 2.07850 -0.00011 0.00000 0.00110 0.00110 2.07960 R4 4.12110 -0.00162 0.00000 0.00474 0.00384 4.12494 R5 2.08270 -0.00002 0.00000 -0.00229 -0.00229 2.08040 R6 2.81734 0.00120 0.00000 -0.00570 -0.00606 2.81128 R7 2.64970 -0.00559 0.00000 -0.03530 -0.03502 2.61468 R8 4.03687 -0.00072 0.00000 0.01355 0.01490 4.05177 R9 2.08518 0.00037 0.00000 -0.00330 -0.00330 2.08188 R10 2.79767 0.00727 0.00000 0.06857 0.06829 2.86596 R11 2.07954 -0.00011 0.00000 0.00006 0.00006 2.07960 R12 2.06490 -0.00007 0.00000 -0.00367 -0.00367 2.06123 R13 2.65967 0.00332 0.00000 -0.00049 -0.00015 2.65952 R14 2.80603 0.00045 0.00000 0.00131 0.00120 2.80722 R15 2.06704 -0.00031 0.00000 0.00024 0.00024 2.06727 R16 2.82963 -0.00299 0.00000 -0.01757 -0.01761 2.81202 R17 2.12314 -0.00013 0.00000 -0.00379 -0.00379 2.11935 R18 2.12767 0.00053 0.00000 -0.00183 -0.00183 2.12583 R19 2.86046 0.00594 0.00000 0.03694 0.03615 2.89660 R20 2.11951 0.00014 0.00000 -0.00268 -0.00268 2.11684 R21 2.13089 0.00062 0.00000 -0.00011 -0.00011 2.13078 R22 2.30852 -0.00170 0.00000 -0.00370 -0.00370 2.30482 R23 2.66487 -0.00067 0.00000 0.00420 0.00438 2.66925 R24 2.30706 -0.00169 0.00000 -0.00068 -0.00068 2.30637 R25 2.66667 -0.00364 0.00000 -0.02386 -0.02364 2.64304 A1 2.04099 0.00278 0.00000 0.04121 0.04039 2.08137 A2 2.11530 -0.00067 0.00000 -0.01312 -0.01277 2.10253 A3 2.11570 -0.00222 0.00000 -0.03145 -0.03141 2.08429 A4 1.69309 -0.00161 0.00000 0.04096 0.03826 1.73135 A5 2.13904 -0.00073 0.00000 -0.05405 -0.05447 2.08457 A6 2.08130 -0.00064 0.00000 -0.00555 -0.00393 2.07737 A7 1.69852 -0.00001 0.00000 -0.00315 0.00099 1.69951 A8 1.65833 0.00192 0.00000 -0.04124 -0.04187 1.61647 A9 1.99697 0.00132 0.00000 0.06032 0.05966 2.05663 A10 1.67854 0.00111 0.00000 -0.00563 -0.00640 1.67214 A11 2.06887 0.00096 0.00000 0.05666 0.05664 2.12552 A12 2.12028 -0.00140 0.00000 -0.02939 -0.02899 2.09130 A13 1.70895 0.00050 0.00000 0.00728 0.00870 1.71765 A14 1.66524 -0.00145 0.00000 -0.00787 -0.00948 1.65576 A15 2.02809 0.00036 0.00000 -0.02511 -0.02539 2.00270 A16 2.06783 -0.00030 0.00000 -0.01324 -0.01379 2.05403 A17 2.10056 0.00057 0.00000 0.00665 0.00676 2.10732 A18 2.10294 -0.00035 0.00000 0.00841 0.00866 2.11159 A19 1.58392 -0.00187 0.00000 -0.00866 -0.00646 1.57747 A20 1.88445 0.00057 0.00000 0.00363 -0.00149 1.88297 A21 1.66999 0.00211 0.00000 -0.03545 -0.03384 1.63615 A22 2.19526 0.00190 0.00000 0.01796 0.01832 2.21357 A23 2.10444 0.00099 0.00000 0.01923 0.01858 2.12302 A24 1.88339 -0.00306 0.00000 -0.01827 -0.01840 1.86498 A25 1.85745 0.00061 0.00000 -0.00287 -0.00682 1.85063 A26 1.55829 0.00035 0.00000 -0.05871 -0.05713 1.50116 A27 1.80020 -0.00152 0.00000 0.04541 0.04702 1.84721 A28 2.20609 -0.00044 0.00000 0.01240 0.01235 2.21844 A29 1.85239 0.00135 0.00000 0.01724 0.01692 1.86931 A30 2.09196 -0.00077 0.00000 -0.01729 -0.01706 2.07490 A31 1.92955 -0.00076 0.00000 -0.02864 -0.02849 1.90105 A32 1.89263 -0.00154 0.00000 -0.02596 -0.02609 1.86654 A33 1.95673 0.00284 0.00000 0.04564 0.04563 2.00236 A34 1.84552 0.00078 0.00000 0.02596 0.02557 1.87109 A35 1.93208 -0.00134 0.00000 -0.01101 -0.01139 1.92069 A36 1.90336 -0.00011 0.00000 -0.00749 -0.00630 1.89707 A37 1.99659 -0.00395 0.00000 -0.04626 -0.04731 1.94928 A38 1.91243 0.00218 0.00000 0.03774 0.03758 1.95001 A39 1.86798 0.00036 0.00000 -0.00311 -0.00245 1.86553 A40 1.94207 0.00023 0.00000 -0.01517 -0.01521 1.92686 A41 1.87722 0.00214 0.00000 0.03219 0.03326 1.91047 A42 1.86074 -0.00077 0.00000 -0.00241 -0.00266 1.85808 A43 2.35284 0.00034 0.00000 0.01002 0.01020 2.36304 A44 1.89924 0.00055 0.00000 0.00071 0.00036 1.89960 A45 2.03106 -0.00089 0.00000 -0.01073 -0.01056 2.02050 A46 2.34516 0.00047 0.00000 0.00605 0.00607 2.35123 A47 1.90741 0.00019 0.00000 -0.00505 -0.00531 1.90210 A48 2.03046 -0.00066 0.00000 -0.00134 -0.00128 2.02918 A49 1.88233 0.00097 0.00000 0.00537 0.00538 1.88771 D1 -1.15641 0.00069 0.00000 0.05712 0.06019 -1.09622 D2 -2.96004 0.00201 0.00000 0.04790 0.04993 -2.91010 D3 0.58500 0.00184 0.00000 0.03190 0.03282 0.61782 D4 1.82677 -0.00025 0.00000 0.03081 0.03234 1.85911 D5 0.02314 0.00107 0.00000 0.02158 0.02209 0.04523 D6 -2.71501 0.00090 0.00000 0.00558 0.00497 -2.71004 D7 0.05176 0.00010 0.00000 -0.01027 -0.01034 0.04143 D8 3.02929 -0.00045 0.00000 0.00299 0.00195 3.03124 D9 -2.93137 0.00090 0.00000 0.01428 0.01550 -2.91587 D10 0.04615 0.00034 0.00000 0.02753 0.02779 0.07394 D11 -3.12648 -0.00044 0.00000 -0.16419 -0.16414 2.99257 D12 0.91849 -0.00187 0.00000 -0.18101 -0.18089 0.73760 D13 -1.01755 0.00048 0.00000 -0.14853 -0.14820 -1.16575 D14 -0.95835 -0.00158 0.00000 -0.21111 -0.21112 -1.16947 D15 3.08662 -0.00301 0.00000 -0.22793 -0.22787 2.85875 D16 1.15058 -0.00066 0.00000 -0.19545 -0.19519 0.95539 D17 1.05656 0.00012 0.00000 -0.15763 -0.15772 0.89884 D18 -1.18165 -0.00131 0.00000 -0.17446 -0.17447 -1.35612 D19 -3.11770 0.00104 0.00000 -0.14197 -0.14178 3.02371 D20 -0.68738 0.00066 0.00000 -0.00045 -0.00063 -0.68801 D21 -2.88192 0.00160 0.00000 0.02446 0.02596 -2.85596 D22 1.39014 0.00121 0.00000 0.00986 0.01099 1.40112 D23 1.07407 -0.00021 0.00000 0.02187 0.01863 1.09270 D24 -1.12047 0.00073 0.00000 0.04678 0.04522 -1.07525 D25 -3.13160 0.00034 0.00000 0.03219 0.03025 -3.10135 D26 2.82612 0.00092 0.00000 0.00908 0.00763 2.83375 D27 0.63158 0.00186 0.00000 0.03398 0.03423 0.66581 D28 -1.37955 0.00147 0.00000 0.01939 0.01925 -1.36029 D29 1.15819 -0.00104 0.00000 -0.00015 -0.00252 1.15567 D30 -1.81910 -0.00057 0.00000 -0.01325 -0.01465 -1.83375 D31 2.94721 0.00041 0.00000 0.01814 0.01753 2.96474 D32 -0.03008 0.00088 0.00000 0.00504 0.00541 -0.02468 D33 -0.59102 0.00028 0.00000 0.01932 0.01864 -0.57239 D34 2.71487 0.00075 0.00000 0.00623 0.00651 2.72138 D35 -1.11125 0.00092 0.00000 -0.12506 -0.12406 -1.23530 D36 2.93874 0.00112 0.00000 -0.11627 -0.11671 2.82203 D37 0.83462 0.00201 0.00000 -0.08850 -0.08805 0.74657 D38 3.07733 -0.00043 0.00000 -0.18367 -0.18288 2.89445 D39 0.84413 -0.00022 0.00000 -0.17488 -0.17553 0.66860 D40 -1.25999 0.00067 0.00000 -0.14711 -0.14687 -1.40686 D41 1.02749 -0.00058 0.00000 -0.15761 -0.15640 0.87109 D42 -1.20571 -0.00038 0.00000 -0.14881 -0.14905 -1.35477 D43 2.97335 0.00051 0.00000 -0.12105 -0.12039 2.85296 D44 2.61069 0.00026 0.00000 -0.00586 -0.00619 2.60450 D45 -1.65672 -0.00011 0.00000 -0.00531 -0.00518 -1.66190 D46 0.44570 0.00051 0.00000 -0.00342 -0.00257 0.44313 D47 0.85415 0.00016 0.00000 0.01210 0.01293 0.86708 D48 2.86993 -0.00021 0.00000 0.01266 0.01394 2.88386 D49 -1.31084 0.00040 0.00000 0.01455 0.01655 -1.29428 D50 -0.91881 0.00028 0.00000 0.01293 0.01276 -0.90605 D51 1.09697 -0.00009 0.00000 0.01349 0.01376 1.11073 D52 -3.08380 0.00052 0.00000 0.01538 0.01638 -3.06742 D53 0.12182 -0.00188 0.00000 0.14626 0.14631 0.26812 D54 1.89511 -0.00112 0.00000 0.07191 0.07076 1.96587 D55 -1.78747 -0.00099 0.00000 0.08942 0.08902 -1.69845 D56 -1.70246 -0.00084 0.00000 0.14547 0.14665 -1.55580 D57 0.07084 -0.00008 0.00000 0.07112 0.07111 0.14195 D58 2.67145 0.00005 0.00000 0.08863 0.08936 2.76081 D59 1.90853 -0.00051 0.00000 0.10046 0.10070 2.00923 D60 -2.60136 0.00025 0.00000 0.02611 0.02515 -2.57621 D61 -0.00075 0.00038 0.00000 0.04362 0.04341 0.04265 D62 -1.19786 0.00017 0.00000 -0.05398 -0.05635 -1.25421 D63 1.93404 0.00034 0.00000 -0.05397 -0.05681 1.87723 D64 0.44713 -0.00061 0.00000 -0.08261 -0.08234 0.36478 D65 -2.70416 -0.00044 0.00000 -0.08260 -0.08280 -2.78696 D66 -3.13480 -0.00054 0.00000 -0.04005 -0.03864 3.10974 D67 -0.00290 -0.00037 0.00000 -0.04004 -0.03910 -0.04200 D68 1.21645 -0.00062 0.00000 -0.03308 -0.03144 1.18501 D69 -1.94541 -0.00082 0.00000 -0.05524 -0.05348 -1.99890 D70 -3.11714 -0.00007 0.00000 -0.01157 -0.01214 -3.12928 D71 0.00418 -0.00027 0.00000 -0.03374 -0.03418 -0.03000 D72 -0.47388 0.00012 0.00000 0.01466 0.01414 -0.45974 D73 2.64744 -0.00009 0.00000 -0.00750 -0.00790 2.63954 D74 0.16435 0.00012 0.00000 0.00323 0.00299 0.16734 D75 2.34330 0.00014 0.00000 0.00524 0.00493 2.34822 D76 -1.90795 0.00060 0.00000 0.01309 0.01285 -1.89510 D77 -1.99922 0.00004 0.00000 0.01544 0.01568 -1.98354 D78 0.17972 0.00005 0.00000 0.01746 0.01762 0.19734 D79 2.21166 0.00052 0.00000 0.02531 0.02554 2.23720 D80 2.26053 -0.00007 0.00000 -0.00533 -0.00506 2.25547 D81 -1.84371 -0.00006 0.00000 -0.00331 -0.00313 -1.84683 D82 0.18823 0.00041 0.00000 0.00454 0.00480 0.19303 D83 0.00551 0.00020 0.00000 0.01825 0.01771 0.02322 D84 3.13943 0.00034 0.00000 0.01838 0.01747 -3.12629 D85 -0.00601 0.00004 0.00000 0.00898 0.00946 0.00345 D86 3.11941 -0.00011 0.00000 -0.00859 -0.00790 3.11151 Item Value Threshold Converged? Maximum Force 0.007269 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.448326 0.001800 NO RMS Displacement 0.090523 0.001200 NO Predicted change in Energy=-2.979249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.097182 0.844214 -0.217769 2 6 0 -0.774303 0.548879 0.126856 3 6 0 -1.623003 3.138734 0.211522 4 6 0 -2.542080 2.169768 -0.150178 5 1 0 -2.730216 0.085577 -0.702316 6 1 0 -3.543632 2.446149 -0.512883 7 6 0 0.253733 1.699761 -1.416947 8 1 0 1.211636 1.509538 -0.931165 9 6 0 -0.399158 2.940639 -1.537805 10 1 0 0.000436 3.924879 -1.276402 11 1 0 -1.849996 4.213583 0.128583 12 1 0 -0.355600 -0.436579 -0.129166 13 6 0 -0.511525 2.797922 1.185455 14 1 0 0.388116 3.422387 0.943622 15 1 0 -0.865480 3.106145 2.207811 16 6 0 -0.126382 1.314817 1.225347 17 1 0 0.987807 1.200171 1.209695 18 1 0 -0.480713 0.860595 2.194640 19 6 0 -0.242558 0.842293 -2.523839 20 6 0 -1.342712 2.828994 -2.683036 21 8 0 -2.131279 3.587980 -3.223106 22 8 0 -0.010889 -0.288852 -2.916786 23 8 0 -1.219024 1.557363 -3.252102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398570 0.000000 3 C 2.382007 2.726685 0.000000 4 C 1.399856 2.414346 1.383627 0.000000 5 H 1.100476 2.174343 3.373838 2.164279 0.000000 6 H 2.178418 3.417320 2.166391 1.100476 2.503963 7 C 2.774308 2.182823 2.871357 3.105186 3.467021 8 H 3.449618 2.446678 3.463408 3.890531 4.197408 9 C 3.003460 2.938086 2.144104 2.666808 3.779319 10 H 3.874428 3.737209 2.338267 3.288340 4.746185 11 H 3.396131 3.819317 1.101684 2.175745 4.301815 12 H 2.163652 1.100902 3.808574 3.402085 2.497989 13 C 2.881028 2.499577 1.516602 2.510308 3.980338 14 H 3.764639 3.205522 2.158941 3.369199 4.854627 15 H 3.537917 3.298227 2.135433 3.041036 4.590197 16 C 2.487589 1.487664 2.567954 2.908368 3.465092 17 H 3.417823 2.168353 3.401574 3.905058 4.326869 18 H 2.903955 2.111656 3.229164 3.385460 3.748769 19 C 2.959322 2.719380 3.829029 3.561496 3.174745 20 C 3.253631 3.662992 2.924546 2.878964 3.657151 21 O 4.069577 4.722263 3.500976 3.409247 4.356596 22 O 3.594600 3.247823 4.912592 4.483956 3.526870 23 O 3.238350 3.554177 3.828919 3.427455 3.309269 6 7 8 9 10 6 H 0.000000 7 C 3.974217 0.000000 8 H 4.864645 1.090756 0.000000 9 C 3.344054 1.407357 2.238464 0.000000 10 H 3.915357 2.243895 2.723980 1.093954 0.000000 11 H 2.530554 3.624037 4.220015 2.549934 2.341245 12 H 4.315194 2.567803 2.624272 3.659476 4.523851 13 C 3.493103 2.926444 3.018162 2.729311 2.755517 14 H 4.305007 2.925369 2.802143 2.647520 2.308961 15 H 3.874308 4.045914 4.088611 3.778159 3.682373 16 C 3.997368 2.697106 2.545339 3.217563 3.617631 17 H 5.005364 2.772671 2.174648 3.535769 3.818326 18 H 4.384761 3.779837 3.613285 4.273684 4.655048 19 C 4.184900 1.485518 2.257544 2.323756 3.334289 20 C 3.114512 2.329546 3.366706 1.488057 2.232405 21 O 3.262488 3.537777 4.554997 2.501906 2.906436 22 O 5.073386 2.504820 2.944735 3.532981 4.521782 23 O 3.700954 2.357347 3.361122 2.350414 3.315962 11 12 13 14 15 11 H 0.000000 12 H 4.891182 0.000000 13 C 2.216435 3.494931 0.000000 14 H 2.509866 4.073770 1.121514 0.000000 15 H 2.553210 4.274615 1.124943 1.808227 0.000000 16 C 3.546348 2.225900 1.532817 2.187676 2.172639 17 H 4.278152 2.505243 2.191208 2.317039 2.839656 18 H 4.169659 2.664280 2.184637 2.980383 2.278314 19 C 4.580917 2.717122 4.201868 4.367828 5.282194 20 C 3.174843 4.261527 3.956901 4.062085 4.921885 21 O 3.421157 5.377971 4.762689 4.872001 5.597256 22 O 5.738337 2.812735 5.158217 5.369846 6.206273 23 O 4.345418 3.804475 4.661701 4.864700 5.686331 16 17 18 19 20 16 C 0.000000 17 H 1.120181 0.000000 18 H 1.127562 1.800549 0.000000 19 C 3.780630 3.947297 4.724520 0.000000 20 C 4.364361 4.820554 5.330043 2.276546 0.000000 21 O 5.382900 5.922842 6.286093 3.405149 1.220481 22 O 4.443237 4.499159 5.260099 1.219658 3.398433 23 O 4.615218 4.990523 5.540540 1.412507 1.398635 21 22 23 21 O 0.000000 22 O 4.429414 0.000000 23 O 2.226310 2.231711 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 0.807429 -0.371566 1.532708 2 6 0 1.193194 -1.270449 0.533112 3 6 0 1.386675 1.407662 0.058675 4 6 0 0.930185 1.003463 1.300715 5 1 0 0.253035 -0.723411 2.415828 6 1 0 0.539589 1.733336 2.025813 7 6 0 -0.235727 -0.703375 -1.016510 8 1 0 0.280569 -1.340279 -1.735912 9 6 0 -0.314969 0.701582 -1.038158 10 1 0 0.019273 1.369229 -1.837698 11 1 0 1.354766 2.462956 -0.256037 12 1 0 0.900601 -2.328614 0.614738 13 6 0 2.388147 0.551279 -0.692154 14 1 0 2.222287 0.679219 -1.793932 15 1 0 3.409588 0.961239 -0.459591 16 6 0 2.361013 -0.936920 -0.326015 17 1 0 2.388403 -1.567316 -1.251572 18 1 0 3.286315 -1.195534 0.264182 19 6 0 -1.410376 -1.189265 -0.247825 20 6 0 -1.505469 1.085240 -0.232038 21 8 0 -2.036165 2.143155 0.065873 22 8 0 -1.856101 -2.282590 0.058008 23 8 0 -2.139612 -0.075156 0.223509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2523913 0.8637251 0.6549061 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9804427780 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.483585828123E-01 A.U. after 15 cycles Convg = 0.5010D-08 -V/T = 0.9990 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 0.005059344 -0.002902787 -0.000668995 2 6 -0.008201937 0.002304257 -0.001647644 3 6 0.017702420 -0.000160125 0.015535524 4 6 -0.001895425 -0.006693469 0.000182789 5 1 -0.000000871 -0.000897459 0.000456666 6 1 0.000252488 -0.000564814 -0.001232532 7 6 -0.003525496 0.000487472 -0.004575581 8 1 0.000683278 0.000229857 -0.000902484 9 6 0.005430606 0.003573652 0.004139161 10 1 0.002035244 -0.000451267 0.000755008 11 1 -0.001575998 -0.000787368 -0.000147190 12 1 0.000981352 -0.000697469 0.001245074 13 6 -0.008537620 0.000146122 -0.006379119 14 1 0.000108184 -0.000632273 0.000426619 15 1 0.000427225 0.000024915 -0.000583221 16 6 -0.007123503 0.007937912 -0.000539175 17 1 -0.000176991 0.000299932 -0.000945431 18 1 0.000695358 0.001497325 0.000031581 19 6 -0.001774678 0.000121044 0.000033403 20 6 -0.000273590 0.004622105 -0.001418111 21 8 -0.001609553 0.001421169 0.000310400 22 8 0.001300582 -0.001900252 -0.000339919 23 8 0.000019580 -0.006978477 -0.003736825 ------------------------------------------------------------------- Cartesian Forces: Max 0.017702420 RMS 0.004088071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015037295 RMS 0.002072670 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 --- -0.09590 0.00038 0.00308 0.00684 0.00843 Eigenvalues --- 0.00996 0.01196 0.01467 0.01685 0.01885 Eigenvalues --- 0.02152 0.02459 0.02661 0.02902 0.03099 Eigenvalues --- 0.03334 0.03432 0.03537 0.03651 0.03724 Eigenvalues --- 0.03831 0.03888 0.04190 0.04418 0.05396 Eigenvalues --- 0.05916 0.06211 0.06447 0.06785 0.07288 Eigenvalues --- 0.07844 0.09533 0.09727 0.10052 0.10203 Eigenvalues --- 0.11569 0.13540 0.15098 0.16200 0.19355 Eigenvalues --- 0.20588 0.26354 0.27580 0.29748 0.31158 Eigenvalues --- 0.34394 0.35982 0.38486 0.39100 0.39833 Eigenvalues --- 0.39888 0.40121 0.40368 0.40607 0.40714 Eigenvalues --- 0.42807 0.43721 0.44725 0.48248 0.49768 Eigenvalues --- 0.68395 0.94438 0.95797 Eigenvectors required to have negative eigenvalues: R8 R4 D60 R13 D6 1 0.61125 0.60946 -0.13966 -0.13828 -0.11483 D34 R7 D73 D54 D33 1 0.11224 -0.11137 0.10802 -0.10348 0.09824 RFO step: Lambda0=9.403899350D-05 Lambda=-4.05383652D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04845600 RMS(Int)= 0.00092380 Iteration 2 RMS(Cart)= 0.00127219 RMS(Int)= 0.00032097 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00032097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64291 -0.00868 0.00000 -0.01219 -0.01226 2.63066 R2 2.64534 -0.00235 0.00000 -0.00513 -0.00500 2.64034 R3 2.07960 0.00042 0.00000 0.00013 0.00013 2.07972 R4 4.12494 0.00247 0.00000 -0.02527 -0.02553 4.09941 R5 2.08040 0.00071 0.00000 0.00207 0.00207 2.08247 R6 2.81128 0.00067 0.00000 0.00644 0.00646 2.81774 R7 2.61468 0.00731 0.00000 0.02081 0.02100 2.63568 R8 4.05177 0.00311 0.00000 0.02188 0.02219 4.07396 R9 2.08188 -0.00043 0.00000 0.00155 0.00155 2.08343 R10 2.86596 -0.01504 0.00000 -0.06015 -0.06037 2.80559 R11 2.07960 0.00003 0.00000 -0.00018 -0.00018 2.07941 R12 2.06123 0.00016 0.00000 0.00265 0.00265 2.06388 R13 2.65952 -0.00234 0.00000 0.00325 0.00348 2.66300 R14 2.80722 0.00193 0.00000 0.00522 0.00531 2.81254 R15 2.06727 0.00052 0.00000 -0.00032 -0.00032 2.06695 R16 2.81202 0.00421 0.00000 0.00858 0.00854 2.82056 R17 2.11935 -0.00036 0.00000 0.00293 0.00293 2.12228 R18 2.12583 -0.00066 0.00000 0.00122 0.00122 2.12705 R19 2.89660 -0.00676 0.00000 -0.01694 -0.01718 2.87943 R20 2.11684 -0.00019 0.00000 0.00201 0.00201 2.11884 R21 2.13078 -0.00079 0.00000 -0.00237 -0.00237 2.12842 R22 2.30482 0.00212 0.00000 0.00203 0.00203 2.30685 R23 2.66925 0.00075 0.00000 -0.00705 -0.00707 2.66218 R24 2.30637 0.00179 0.00000 -0.00070 -0.00070 2.30567 R25 2.64304 0.00783 0.00000 0.02200 0.02189 2.66492 A1 2.08137 -0.00249 0.00000 -0.01678 -0.01712 2.06425 A2 2.10253 0.00039 0.00000 0.00459 0.00469 2.10722 A3 2.08429 0.00222 0.00000 0.01532 0.01536 2.09965 A4 1.73135 0.00200 0.00000 -0.01782 -0.01862 1.71273 A5 2.08457 -0.00062 0.00000 -0.00075 -0.00072 2.08384 A6 2.07737 -0.00072 0.00000 -0.00328 -0.00294 2.07444 A7 1.69951 -0.00039 0.00000 0.00790 0.00859 1.70810 A8 1.61647 -0.00106 0.00000 0.02797 0.02788 1.64435 A9 2.05663 0.00114 0.00000 -0.00261 -0.00307 2.05356 A10 1.67214 -0.00176 0.00000 -0.01119 -0.01135 1.66078 A11 2.12552 -0.00005 0.00000 -0.03196 -0.03205 2.09347 A12 2.09130 0.00040 0.00000 0.01385 0.01402 2.10532 A13 1.71765 -0.00050 0.00000 0.00122 0.00139 1.71904 A14 1.65576 0.00270 0.00000 0.00805 0.00756 1.66331 A15 2.00270 -0.00045 0.00000 0.01951 0.01946 2.02216 A16 2.05403 0.00072 0.00000 0.00815 0.00807 2.06210 A17 2.10732 -0.00114 0.00000 -0.00571 -0.00572 2.10160 A18 2.11159 0.00045 0.00000 -0.00396 -0.00395 2.10765 A19 1.57747 0.00134 0.00000 -0.01462 -0.01413 1.56334 A20 1.88297 -0.00060 0.00000 0.00570 0.00392 1.88689 A21 1.63615 -0.00093 0.00000 0.04781 0.04818 1.68434 A22 2.21357 -0.00246 0.00000 -0.01942 -0.01930 2.19427 A23 2.12302 -0.00053 0.00000 -0.00007 -0.00037 2.12264 A24 1.86498 0.00299 0.00000 0.00582 0.00553 1.87051 A25 1.85063 -0.00134 0.00000 0.00523 0.00416 1.85479 A26 1.50116 0.00020 0.00000 0.02680 0.02745 1.52860 A27 1.84721 0.00168 0.00000 -0.02491 -0.02465 1.82257 A28 2.21844 0.00018 0.00000 -0.01179 -0.01191 2.20652 A29 1.86931 -0.00114 0.00000 -0.00675 -0.00657 1.86274 A30 2.07490 0.00084 0.00000 0.01332 0.01330 2.08820 A31 1.90105 0.00035 0.00000 0.01444 0.01439 1.91544 A32 1.86654 0.00088 0.00000 0.01479 0.01489 1.88144 A33 2.00236 -0.00123 0.00000 -0.01494 -0.01512 1.98723 A34 1.87109 -0.00028 0.00000 -0.01217 -0.01232 1.85878 A35 1.92069 0.00043 0.00000 -0.00496 -0.00504 1.91566 A36 1.89707 -0.00009 0.00000 0.00315 0.00350 1.90056 A37 1.94928 0.00338 0.00000 0.02299 0.02279 1.97207 A38 1.95001 -0.00119 0.00000 -0.01805 -0.01784 1.93217 A39 1.86553 -0.00020 0.00000 0.00572 0.00567 1.87120 A40 1.92686 -0.00148 0.00000 -0.00764 -0.00777 1.91909 A41 1.91047 -0.00132 0.00000 -0.00635 -0.00619 1.90429 A42 1.85808 0.00070 0.00000 0.00285 0.00281 1.86089 A43 2.36304 -0.00101 0.00000 -0.01164 -0.01177 2.35127 A44 1.89960 0.00008 0.00000 0.00334 0.00349 1.90309 A45 2.02050 0.00093 0.00000 0.00843 0.00830 2.02880 A46 2.35123 -0.00080 0.00000 -0.00078 -0.00084 2.35040 A47 1.90210 -0.00030 0.00000 0.00180 0.00173 1.90383 A48 2.02918 0.00112 0.00000 -0.00032 -0.00038 2.02881 A49 1.88771 -0.00162 0.00000 -0.00446 -0.00445 1.88326 D1 -1.09622 -0.00127 0.00000 -0.03391 -0.03314 -1.12937 D2 -2.91010 -0.00186 0.00000 -0.03198 -0.03159 -2.94170 D3 0.61782 -0.00151 0.00000 -0.01240 -0.01215 0.60566 D4 1.85911 -0.00027 0.00000 -0.01306 -0.01266 1.84645 D5 0.04523 -0.00086 0.00000 -0.01114 -0.01111 0.03412 D6 -2.71004 -0.00052 0.00000 0.00844 0.00833 -2.70171 D7 0.04143 -0.00063 0.00000 -0.01256 -0.01254 0.02889 D8 3.03124 -0.00041 0.00000 -0.02402 -0.02422 3.00701 D9 -2.91587 -0.00142 0.00000 -0.03208 -0.03180 -2.94767 D10 0.07394 -0.00120 0.00000 -0.04354 -0.04348 0.03045 D11 2.99257 0.00088 0.00000 0.07436 0.07433 3.06690 D12 0.73760 0.00315 0.00000 0.10005 0.10007 0.83768 D13 -1.16575 0.00041 0.00000 0.07541 0.07512 -1.09063 D14 -1.16947 0.00063 0.00000 0.07122 0.07116 -1.09832 D15 2.85875 0.00290 0.00000 0.09692 0.09690 2.95565 D16 0.95539 0.00016 0.00000 0.07228 0.07195 1.02734 D17 0.89884 0.00155 0.00000 0.07435 0.07439 0.97323 D18 -1.35612 0.00383 0.00000 0.10005 0.10014 -1.25599 D19 3.02371 0.00109 0.00000 0.07541 0.07518 3.09889 D20 -0.68801 -0.00125 0.00000 0.01115 0.01105 -0.67697 D21 -2.85596 -0.00095 0.00000 0.01745 0.01777 -2.83819 D22 1.40112 -0.00104 0.00000 0.02026 0.02059 1.42171 D23 1.09270 0.00033 0.00000 0.00616 0.00510 1.09779 D24 -1.07525 0.00063 0.00000 0.01246 0.01182 -1.06343 D25 -3.10135 0.00055 0.00000 0.01527 0.01463 -3.08672 D26 2.83375 -0.00053 0.00000 0.03001 0.02964 2.86339 D27 0.66581 -0.00023 0.00000 0.03631 0.03636 0.70217 D28 -1.36029 -0.00031 0.00000 0.03911 0.03917 -1.32112 D29 1.15567 0.00155 0.00000 0.00918 0.00837 1.16403 D30 -1.83375 0.00148 0.00000 0.02083 0.02025 -1.81350 D31 2.96474 -0.00023 0.00000 -0.00491 -0.00489 2.95985 D32 -0.02468 -0.00030 0.00000 0.00674 0.00700 -0.01768 D33 -0.57239 -0.00063 0.00000 0.00377 0.00370 -0.56868 D34 2.72138 -0.00071 0.00000 0.01542 0.01559 2.73697 D35 -1.23530 0.00080 0.00000 0.06894 0.06913 -1.16618 D36 2.82203 0.00073 0.00000 0.07234 0.07219 2.89423 D37 0.74657 -0.00034 0.00000 0.05271 0.05289 0.79946 D38 2.89445 0.00139 0.00000 0.10446 0.10461 2.99906 D39 0.66860 0.00132 0.00000 0.10785 0.10768 0.77628 D40 -1.40686 0.00026 0.00000 0.08823 0.08837 -1.31849 D41 0.87109 0.00138 0.00000 0.08261 0.08281 0.95390 D42 -1.35477 0.00131 0.00000 0.08600 0.08588 -1.26889 D43 2.85296 0.00025 0.00000 0.06638 0.06657 2.91953 D44 2.60450 -0.00063 0.00000 -0.00295 -0.00315 2.60135 D45 -1.66190 -0.00032 0.00000 -0.00218 -0.00223 -1.66414 D46 0.44313 -0.00057 0.00000 0.00304 0.00323 0.44636 D47 0.86708 -0.00025 0.00000 0.00278 0.00298 0.87006 D48 2.88386 0.00005 0.00000 0.00356 0.00389 2.88776 D49 -1.29428 -0.00020 0.00000 0.00877 0.00935 -1.28493 D50 -0.90605 -0.00093 0.00000 -0.00605 -0.00607 -0.91212 D51 1.11073 -0.00063 0.00000 -0.00528 -0.00515 1.10558 D52 -3.06742 -0.00088 0.00000 -0.00006 0.00030 -3.06711 D53 0.26812 0.00083 0.00000 -0.08198 -0.08213 0.18599 D54 1.96587 0.00010 0.00000 -0.04719 -0.04761 1.91827 D55 -1.69845 0.00003 0.00000 -0.05311 -0.05323 -1.75168 D56 -1.55580 0.00083 0.00000 -0.05681 -0.05650 -1.61230 D57 0.14195 0.00010 0.00000 -0.02201 -0.02197 0.11997 D58 2.76081 0.00004 0.00000 -0.02793 -0.02760 2.73321 D59 2.00923 0.00071 0.00000 -0.02455 -0.02464 1.98458 D60 -2.57621 -0.00002 0.00000 0.01025 0.00988 -2.56633 D61 0.04265 -0.00008 0.00000 0.00433 0.00426 0.04691 D62 -1.25421 -0.00068 0.00000 -0.00103 -0.00164 -1.25586 D63 1.87723 -0.00035 0.00000 0.01699 0.01622 1.89345 D64 0.36478 0.00027 0.00000 0.01138 0.01158 0.37636 D65 -2.78696 0.00059 0.00000 0.02940 0.02945 -2.75751 D66 3.10974 -0.00026 0.00000 -0.02468 -0.02437 3.08537 D67 -0.04200 0.00007 0.00000 -0.00665 -0.00651 -0.04851 D68 1.18501 0.00058 0.00000 -0.01456 -0.01407 1.17094 D69 -1.99890 0.00132 0.00000 0.00748 0.00805 -1.99085 D70 -3.12928 -0.00068 0.00000 -0.02287 -0.02302 3.13089 D71 -0.03000 0.00006 0.00000 -0.00083 -0.00091 -0.03090 D72 -0.45974 -0.00090 0.00000 -0.03642 -0.03654 -0.49628 D73 2.63954 -0.00016 0.00000 -0.01438 -0.01443 2.62511 D74 0.16734 -0.00018 0.00000 -0.01341 -0.01353 0.15381 D75 2.34822 -0.00036 0.00000 -0.02577 -0.02601 2.32221 D76 -1.89510 -0.00116 0.00000 -0.03055 -0.03073 -1.92583 D77 -1.98354 -0.00006 0.00000 -0.01760 -0.01752 -2.00106 D78 0.19734 -0.00024 0.00000 -0.02996 -0.03000 0.16734 D79 2.23720 -0.00105 0.00000 -0.03474 -0.03472 2.20248 D80 2.25547 0.00009 0.00000 -0.00195 -0.00188 2.25359 D81 -1.84683 -0.00009 0.00000 -0.01430 -0.01436 -1.86120 D82 0.19303 -0.00090 0.00000 -0.01909 -0.01908 0.17395 D83 0.02322 -0.00016 0.00000 0.00584 0.00561 0.02883 D84 -3.12629 0.00009 0.00000 0.01977 0.01964 -3.10665 D85 0.00345 0.00004 0.00000 -0.00312 -0.00293 0.00051 D86 3.11151 0.00059 0.00000 0.01431 0.01458 3.12609 Item Value Threshold Converged? Maximum Force 0.015037 0.000450 NO RMS Force 0.002073 0.000300 NO Maximum Displacement 0.179433 0.001800 NO RMS Displacement 0.048376 0.001200 NO Predicted change in Energy=-2.340994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069945 0.810304 -0.218535 2 6 0 -0.752585 0.549369 0.148035 3 6 0 -1.618116 3.121611 0.217287 4 6 0 -2.522251 2.131236 -0.166111 5 1 0 -2.688750 0.029646 -0.686346 6 1 0 -3.512295 2.397301 -0.565930 7 6 0 0.231881 1.650460 -1.440783 8 1 0 1.198950 1.428021 -0.984597 9 6 0 -0.364361 2.924498 -1.525388 10 1 0 0.095388 3.876606 -1.245242 11 1 0 -1.886528 4.185065 0.105337 12 1 0 -0.318361 -0.441151 -0.063426 13 6 0 -0.541206 2.825003 1.195290 14 1 0 0.357869 3.460610 0.974065 15 1 0 -0.907415 3.132775 2.214167 16 6 0 -0.135883 1.356836 1.239367 17 1 0 0.981542 1.267464 1.215679 18 1 0 -0.474166 0.910133 2.216401 19 6 0 -0.305079 0.838363 -2.566527 20 6 0 -1.322261 2.875415 -2.668978 21 8 0 -2.095464 3.672136 -3.175003 22 8 0 -0.098311 -0.288574 -2.987768 23 8 0 -1.256657 1.601829 -3.270965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392084 0.000000 3 C 2.395043 2.714843 0.000000 4 C 1.397208 2.394308 1.394740 0.000000 5 H 1.100543 2.171414 3.394564 2.171416 0.000000 6 H 2.172468 3.397146 2.173930 1.100379 2.509685 7 C 2.738277 2.169313 2.887208 3.072651 3.424369 8 H 3.413810 2.421441 3.499805 3.874503 4.142296 9 C 3.014416 2.931263 2.155846 2.670841 3.806172 10 H 3.891658 3.705507 2.375942 3.326090 4.781516 11 H 3.395224 3.808666 1.102502 2.167036 4.305558 12 H 2.158297 1.101996 3.802820 3.388931 2.495681 13 C 2.897405 2.513948 1.484655 2.501852 3.995813 14 H 3.786912 3.223470 2.142931 3.370806 4.879587 15 H 3.558565 3.311625 2.119611 3.045735 4.606033 16 C 2.482896 1.491083 2.521130 2.875729 3.462216 17 H 3.402578 2.159333 3.345575 3.864197 4.315198 18 H 2.912969 2.117971 3.193073 3.370772 3.755739 19 C 2.937449 2.766338 3.832350 3.514167 3.141814 20 C 3.290651 3.697375 2.911815 2.873695 3.727804 21 O 4.114783 4.753692 3.469664 3.407338 4.451195 22 O 3.572607 3.311115 4.920523 4.437647 3.479681 23 O 3.256575 3.612662 3.822079 3.394424 3.347074 6 7 8 9 10 6 H 0.000000 7 C 3.916886 0.000000 8 H 4.828107 1.092157 0.000000 9 C 3.332865 1.409197 2.230659 0.000000 10 H 3.957927 2.238882 2.698398 1.093783 0.000000 11 H 2.507951 3.647241 4.278951 2.562281 2.418099 12 H 4.302388 2.564121 2.577711 3.669747 4.495654 13 C 3.480258 2.987657 3.119552 2.728234 2.732638 14 H 4.298882 3.020597 2.945368 2.656370 2.273163 15 H 3.880111 4.105352 4.192261 3.784516 3.677826 16 C 3.967597 2.721152 2.594776 3.186477 3.546266 17 H 4.964397 2.786659 2.216813 3.474287 3.694459 18 H 4.379870 3.797575 3.648824 4.250966 4.594270 19 C 4.088877 1.488331 2.261040 2.332262 3.337228 20 C 3.073703 2.329020 3.359850 1.492574 2.244802 21 O 3.231080 3.537122 4.548307 2.505376 2.926708 22 O 4.973380 2.502407 2.939775 3.540222 4.519141 23 O 3.610802 2.359593 3.359716 2.364885 3.332595 11 12 13 14 15 11 H 0.000000 12 H 4.887689 0.000000 13 C 2.201740 3.507390 0.000000 14 H 2.513334 4.093582 1.123064 0.000000 15 H 2.552086 4.278710 1.125586 1.801741 0.000000 16 C 3.514209 2.227852 1.523727 2.177163 2.167823 17 H 4.239232 2.499044 2.178327 2.292866 2.836287 18 H 4.144459 2.654779 2.171149 2.956453 2.264475 19 C 4.565113 2.811200 4.260723 4.455499 5.336869 20 C 3.119359 4.335473 3.942734 4.054263 4.907487 21 O 3.326767 5.455194 4.715168 4.824765 5.544865 22 O 5.725248 2.936576 5.233401 5.473628 6.278567 23 O 4.297587 3.916947 4.685664 4.907345 5.705474 16 17 18 19 20 16 C 0.000000 17 H 1.121243 0.000000 18 H 1.126310 1.802281 0.000000 19 C 3.844772 4.018035 4.786454 0.000000 20 C 4.357606 4.794119 5.333715 2.279197 0.000000 21 O 5.356047 5.876096 6.270925 3.406757 1.220110 22 O 4.536238 4.610456 5.353647 1.220731 3.407419 23 O 4.653950 5.025068 5.585867 1.408764 1.410217 21 22 23 21 O 0.000000 22 O 4.439696 0.000000 23 O 2.235839 2.235082 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 0.803136 -0.486305 1.507373 2 6 0 1.212336 -1.314231 0.465743 3 6 0 1.399800 1.371848 0.119031 4 6 0 0.915863 0.895947 1.337481 5 1 0 0.260810 -0.897030 2.372463 6 1 0 0.488655 1.585265 2.081233 7 6 0 -0.259782 -0.705304 -1.006668 8 1 0 0.225260 -1.347342 -1.745130 9 6 0 -0.293082 0.703189 -1.036269 10 1 0 0.065425 1.344405 -1.846623 11 1 0 1.341183 2.447851 -0.113980 12 1 0 0.960464 -2.386622 0.496290 13 6 0 2.405574 0.596545 -0.650076 14 1 0 2.264678 0.777734 -1.749436 15 1 0 3.423757 0.998343 -0.387768 16 6 0 2.377917 -0.900405 -0.367023 17 1 0 2.399449 -1.472601 -1.331033 18 1 0 3.309408 -1.186055 0.198046 19 6 0 -1.456347 -1.157248 -0.245676 20 6 0 -1.479753 1.121796 -0.233550 21 8 0 -1.970515 2.195076 0.076117 22 8 0 -1.936054 -2.244290 0.034331 23 8 0 -2.155063 -0.028153 0.225020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579197 0.8576096 0.6508376 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6541346348 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.505212410934E-01 A.U. after 15 cycles Convg = 0.4787D-08 -V/T = 0.9989 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 -0.001798931 0.000036041 -0.000688537 2 6 0.000628040 0.000123910 0.000917171 3 6 -0.005047367 -0.000434687 -0.004187331 4 6 0.000711943 0.000682271 0.001026079 5 1 -0.000161529 0.000045697 -0.000124203 6 1 0.000128160 0.000153694 -0.000312825 7 6 -0.001510616 0.000529744 -0.001775597 8 1 0.000345460 -0.000657716 -0.001218464 9 6 0.000784490 -0.000454410 -0.000371587 10 1 0.000094678 -0.000431294 0.000735328 11 1 -0.000477717 0.000034396 -0.000249416 12 1 0.001480897 0.000357173 0.001127908 13 6 0.003626794 -0.000921698 0.003176957 14 1 0.000217406 0.000215367 0.000271020 15 1 -0.000082677 0.000103368 0.000287927 16 6 -0.000492186 -0.000367336 -0.000526895 17 1 0.000139598 -0.000199664 -0.000249532 18 1 0.000343835 0.000006038 0.000118909 19 6 0.000260536 0.000196482 0.001422730 20 6 0.001173762 -0.000633617 -0.000202480 21 8 -0.000239432 -0.000068123 -0.000098814 22 8 -0.000155083 -0.000208159 0.000110480 23 8 0.000029939 0.001892525 0.000811171 ------------------------------------------------------------------- Cartesian Forces: Max 0.005047367 RMS 0.001187587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004898655 RMS 0.000551796 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 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 --- -0.09540 -0.00352 0.00341 0.00679 0.00870 Eigenvalues --- 0.00971 0.01269 0.01482 0.01699 0.01894 Eigenvalues --- 0.02206 0.02465 0.02688 0.02907 0.03107 Eigenvalues --- 0.03342 0.03538 0.03564 0.03652 0.03747 Eigenvalues --- 0.03866 0.03890 0.04232 0.04417 0.05407 Eigenvalues --- 0.05945 0.06206 0.06447 0.06833 0.07290 Eigenvalues --- 0.07837 0.09515 0.09707 0.10097 0.10247 Eigenvalues --- 0.11573 0.13530 0.15121 0.16160 0.19438 Eigenvalues --- 0.20618 0.26970 0.27601 0.29754 0.31151 Eigenvalues --- 0.34403 0.36030 0.38573 0.39090 0.39836 Eigenvalues --- 0.39888 0.40121 0.40366 0.40608 0.40714 Eigenvalues --- 0.42794 0.43802 0.44710 0.48203 0.49796 Eigenvalues --- 0.68265 0.94439 0.95799 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 0.61497 0.60801 -0.13848 -0.13643 0.11481 D6 R7 D73 D54 D33 1 -0.11285 -0.11216 0.10798 -0.10137 0.09994 RFO step: Lambda0=6.063108966D-06 Lambda=-4.89673485D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08907273 RMS(Int)= 0.00312151 Iteration 2 RMS(Cart)= 0.00421867 RMS(Int)= 0.00110035 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00110035 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63066 0.00213 0.00000 0.01345 0.01376 2.64441 R2 2.64034 0.00007 0.00000 0.00000 0.00107 2.64141 R3 2.07972 0.00011 0.00000 -0.00015 -0.00015 2.07957 R4 4.09941 0.00062 0.00000 -0.00194 -0.00204 4.09737 R5 2.08247 0.00005 0.00000 0.00094 0.00094 2.08341 R6 2.81774 -0.00050 0.00000 -0.00573 -0.00553 2.81220 R7 2.63568 -0.00131 0.00000 -0.01226 -0.01154 2.62413 R8 4.07396 0.00031 0.00000 -0.00788 -0.00835 4.06561 R9 2.08343 0.00017 0.00000 -0.00069 -0.00069 2.08274 R10 2.80559 0.00490 0.00000 0.07107 0.07076 2.87636 R11 2.07941 0.00004 0.00000 0.00157 0.00157 2.08098 R12 2.06388 -0.00007 0.00000 0.00102 0.00102 2.06490 R13 2.66300 -0.00056 0.00000 -0.00071 -0.00205 2.66095 R14 2.81254 -0.00147 0.00000 -0.00941 -0.00945 2.80309 R15 2.06695 -0.00015 0.00000 -0.00138 -0.00138 2.06557 R16 2.82056 -0.00099 0.00000 -0.01110 -0.01132 2.80924 R17 2.12228 0.00024 0.00000 -0.00142 -0.00142 2.12087 R18 2.12705 0.00032 0.00000 -0.00110 -0.00110 2.12595 R19 2.87943 -0.00021 0.00000 -0.00521 -0.00539 2.87404 R20 2.11884 0.00016 0.00000 0.00287 0.00287 2.12171 R21 2.12842 0.00000 0.00000 0.00048 0.00048 2.12890 R22 2.30685 0.00013 0.00000 -0.00126 -0.00126 2.30559 R23 2.66218 0.00020 0.00000 0.00893 0.00934 2.67151 R24 2.30567 0.00015 0.00000 0.00224 0.00224 2.30791 R25 2.66492 -0.00164 0.00000 -0.02175 -0.02146 2.64346 A1 2.06425 -0.00011 0.00000 -0.00375 -0.00468 2.05958 A2 2.10722 0.00022 0.00000 0.00323 0.00372 2.11094 A3 2.09965 -0.00013 0.00000 0.00034 0.00064 2.10029 A4 1.71273 -0.00043 0.00000 -0.01572 -0.01706 1.69567 A5 2.08384 0.00057 0.00000 0.03501 0.03542 2.11926 A6 2.07444 0.00044 0.00000 0.01751 0.01757 2.09200 A7 1.70810 -0.00003 0.00000 -0.00488 -0.00304 1.70506 A8 1.64435 0.00043 0.00000 0.01543 0.01473 1.65908 A9 2.05356 -0.00100 0.00000 -0.05093 -0.05112 2.00243 A10 1.66078 0.00034 0.00000 0.03899 0.03752 1.69831 A11 2.09347 -0.00017 0.00000 0.01032 0.01007 2.10354 A12 2.10532 0.00009 0.00000 -0.01019 -0.01003 2.09529 A13 1.71904 0.00011 0.00000 0.00654 0.00784 1.72688 A14 1.66331 -0.00050 0.00000 -0.02846 -0.02917 1.63415 A15 2.02216 0.00009 0.00000 -0.00714 -0.00708 2.01508 A16 2.06210 0.00008 0.00000 0.00655 0.00593 2.06803 A17 2.10160 0.00008 0.00000 -0.00312 -0.00302 2.09857 A18 2.10765 -0.00019 0.00000 -0.00597 -0.00572 2.10192 A19 1.56334 -0.00012 0.00000 -0.02077 -0.01884 1.54450 A20 1.88689 -0.00007 0.00000 -0.00348 -0.00847 1.87842 A21 1.68434 0.00005 0.00000 0.04779 0.05047 1.73481 A22 2.19427 0.00022 0.00000 0.01245 0.01303 2.20730 A23 2.12264 -0.00030 0.00000 -0.02003 -0.02011 2.10254 A24 1.87051 0.00014 0.00000 -0.00192 -0.00229 1.86823 A25 1.85479 0.00037 0.00000 0.02908 0.02398 1.87877 A26 1.52860 0.00018 0.00000 0.02181 0.02425 1.55286 A27 1.82257 -0.00058 0.00000 -0.07440 -0.07206 1.75051 A28 2.20652 -0.00015 0.00000 -0.01046 -0.01051 2.19601 A29 1.86274 0.00010 0.00000 0.00473 0.00530 1.86803 A30 2.08820 0.00002 0.00000 0.01433 0.01403 2.10223 A31 1.91544 0.00022 0.00000 -0.00747 -0.00682 1.90862 A32 1.88144 0.00028 0.00000 -0.00097 -0.00075 1.88069 A33 1.98723 -0.00066 0.00000 -0.01146 -0.01274 1.97449 A34 1.85878 -0.00019 0.00000 -0.00071 -0.00100 1.85778 A35 1.91566 0.00013 0.00000 0.00841 0.00805 1.92370 A36 1.90056 0.00025 0.00000 0.01289 0.01388 1.91445 A37 1.97207 0.00021 0.00000 0.01208 0.01113 1.98320 A38 1.93217 -0.00024 0.00000 -0.01440 -0.01431 1.91786 A39 1.87120 0.00003 0.00000 0.00114 0.00157 1.87277 A40 1.91909 0.00008 0.00000 0.00542 0.00544 1.92453 A41 1.90429 -0.00006 0.00000 -0.00253 -0.00195 1.90234 A42 1.86089 -0.00003 0.00000 -0.00254 -0.00271 1.85817 A43 2.35127 0.00020 0.00000 0.00868 0.00882 2.36009 A44 1.90309 -0.00042 0.00000 -0.00515 -0.00554 1.89755 A45 2.02880 0.00022 0.00000 -0.00362 -0.00344 2.02537 A46 2.35040 0.00027 0.00000 0.00426 0.00449 2.35489 A47 1.90383 -0.00012 0.00000 -0.00051 -0.00124 1.90259 A48 2.02881 -0.00015 0.00000 -0.00333 -0.00312 2.02569 A49 1.88326 0.00032 0.00000 0.00516 0.00509 1.88835 D1 -1.12937 -0.00008 0.00000 -0.01560 -0.01349 -1.14286 D2 -2.94170 0.00006 0.00000 -0.01016 -0.00896 -2.95066 D3 0.60566 0.00028 0.00000 -0.00262 -0.00229 0.60337 D4 1.84645 -0.00019 0.00000 -0.01678 -0.01557 1.83088 D5 0.03412 -0.00005 0.00000 -0.01134 -0.01104 0.02308 D6 -2.70171 0.00017 0.00000 -0.00380 -0.00437 -2.70607 D7 0.02889 0.00003 0.00000 -0.01593 -0.01587 0.01302 D8 3.00701 -0.00012 0.00000 -0.03388 -0.03468 2.97234 D9 -2.94767 0.00010 0.00000 -0.01504 -0.01411 -2.96178 D10 0.03045 -0.00005 0.00000 -0.03300 -0.03292 -0.00246 D11 3.06690 0.00048 0.00000 0.14436 0.14393 -3.07236 D12 0.83768 0.00031 0.00000 0.14023 0.13930 0.97698 D13 -1.09063 0.00016 0.00000 0.12443 0.12397 -0.96666 D14 -1.09832 0.00096 0.00000 0.17565 0.17577 -0.92255 D15 2.95565 0.00079 0.00000 0.17152 0.17114 3.12678 D16 1.02734 0.00064 0.00000 0.15572 0.15581 1.18315 D17 0.97323 0.00001 0.00000 0.12587 0.12590 1.09913 D18 -1.25599 -0.00016 0.00000 0.12174 0.12127 -1.13472 D19 3.09889 -0.00030 0.00000 0.10594 0.10594 -3.07835 D20 -0.67697 0.00012 0.00000 0.05747 0.05753 -0.61944 D21 -2.83819 0.00005 0.00000 0.05242 0.05318 -2.78501 D22 1.42171 0.00020 0.00000 0.06241 0.06299 1.48470 D23 1.09779 -0.00004 0.00000 0.05151 0.04982 1.14761 D24 -1.06343 -0.00012 0.00000 0.04646 0.04547 -1.01796 D25 -3.08672 0.00003 0.00000 0.05645 0.05529 -3.03143 D26 2.86339 -0.00001 0.00000 0.04531 0.04488 2.90827 D27 0.70217 -0.00009 0.00000 0.04025 0.04053 0.74270 D28 -1.32112 0.00006 0.00000 0.05024 0.05034 -1.27078 D29 1.16403 -0.00019 0.00000 -0.01906 -0.02133 1.14270 D30 -1.81350 -0.00007 0.00000 -0.00133 -0.00275 -1.81625 D31 2.95985 0.00010 0.00000 0.01479 0.01411 2.97396 D32 -0.01768 0.00023 0.00000 0.03253 0.03269 0.01501 D33 -0.56868 0.00016 0.00000 -0.00760 -0.00786 -0.57655 D34 2.73697 0.00029 0.00000 0.01013 0.01071 2.74768 D35 -1.16618 0.00022 0.00000 0.14350 0.14477 -1.02141 D36 2.89423 0.00026 0.00000 0.14230 0.14251 3.03674 D37 0.79946 0.00024 0.00000 0.12892 0.12910 0.92856 D38 2.99906 0.00029 0.00000 0.12262 0.12323 3.12229 D39 0.77628 0.00033 0.00000 0.12142 0.12097 0.89725 D40 -1.31849 0.00031 0.00000 0.10804 0.10756 -1.21092 D41 0.95390 0.00029 0.00000 0.13490 0.13535 1.08925 D42 -1.26889 0.00032 0.00000 0.13370 0.13310 -1.13579 D43 2.91953 0.00030 0.00000 0.12032 0.11969 3.03922 D44 2.60135 0.00005 0.00000 0.05856 0.05792 2.65928 D45 -1.66414 0.00010 0.00000 0.05324 0.05276 -1.61137 D46 0.44636 0.00019 0.00000 0.06155 0.06165 0.50801 D47 0.87006 -0.00006 0.00000 0.03207 0.03346 0.90352 D48 2.88776 -0.00002 0.00000 0.02676 0.02830 2.91606 D49 -1.28493 0.00008 0.00000 0.03507 0.03719 -1.24774 D50 -0.91212 0.00006 0.00000 0.04079 0.04072 -0.87140 D51 1.10558 0.00010 0.00000 0.03547 0.03556 1.14114 D52 -3.06711 0.00019 0.00000 0.04378 0.04445 -3.02266 D53 0.18599 -0.00085 0.00000 -0.16109 -0.16169 0.02430 D54 1.91827 -0.00038 0.00000 -0.11374 -0.11529 1.80298 D55 -1.75168 -0.00040 0.00000 -0.09178 -0.09281 -1.84450 D56 -1.61230 -0.00074 0.00000 -0.13688 -0.13608 -1.74839 D57 0.11997 -0.00027 0.00000 -0.08952 -0.08968 0.03029 D58 2.73321 -0.00029 0.00000 -0.06756 -0.06721 2.66600 D59 1.98458 -0.00076 0.00000 -0.10957 -0.10926 1.87532 D60 -2.56633 -0.00029 0.00000 -0.06221 -0.06286 -2.62919 D61 0.04691 -0.00031 0.00000 -0.04025 -0.04039 0.00652 D62 -1.25586 0.00017 0.00000 0.03978 0.03697 -1.21888 D63 1.89345 0.00027 0.00000 0.05462 0.05111 1.94457 D64 0.37636 0.00001 0.00000 0.04194 0.04203 0.41840 D65 -2.75751 0.00012 0.00000 0.05679 0.05618 -2.70134 D66 3.08537 0.00019 0.00000 0.02601 0.02726 3.11263 D67 -0.04851 0.00030 0.00000 0.04085 0.04140 -0.00711 D68 1.17094 -0.00015 0.00000 -0.00200 0.00082 1.17176 D69 -1.99085 0.00006 0.00000 0.02525 0.02869 -1.96216 D70 3.13089 0.00005 0.00000 0.00041 -0.00084 3.13005 D71 -0.03090 0.00026 0.00000 0.02766 0.02703 -0.00388 D72 -0.49628 -0.00004 0.00000 0.01189 0.01150 -0.48478 D73 2.62511 0.00018 0.00000 0.03914 0.03937 2.66448 D74 0.15381 -0.00011 0.00000 -0.08254 -0.08220 0.07162 D75 2.32221 -0.00021 0.00000 -0.08845 -0.08864 2.23357 D76 -1.92583 -0.00023 0.00000 -0.08990 -0.08995 -2.01578 D77 -2.00106 -0.00002 0.00000 -0.07092 -0.07024 -2.07130 D78 0.16734 -0.00012 0.00000 -0.07683 -0.07668 0.09066 D79 2.20248 -0.00014 0.00000 -0.07828 -0.07799 2.12449 D80 2.25359 0.00000 0.00000 -0.08210 -0.08172 2.17187 D81 -1.86120 -0.00010 0.00000 -0.08801 -0.08816 -1.94936 D82 0.17395 -0.00013 0.00000 -0.08946 -0.08948 0.08447 D83 0.02883 -0.00012 0.00000 -0.02297 -0.02415 0.00468 D84 -3.10665 -0.00004 0.00000 -0.01127 -0.01313 -3.11978 D85 0.00051 -0.00008 0.00000 -0.00225 -0.00112 -0.00061 D86 3.12609 0.00010 0.00000 0.01945 0.02094 -3.13615 Item Value Threshold Converged? Maximum Force 0.004899 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.413489 0.001800 NO RMS Displacement 0.088918 0.001200 NO Predicted change in Energy=-3.076282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047161 0.757523 -0.194298 2 6 0 -0.719252 0.547780 0.194141 3 6 0 -1.663997 3.095267 0.154863 4 6 0 -2.528609 2.069728 -0.204314 5 1 0 -2.644430 -0.057037 -0.631081 6 1 0 -3.508651 2.297484 -0.651871 7 6 0 0.214604 1.582330 -1.466842 8 1 0 1.186833 1.274277 -1.074593 9 6 0 -0.299068 2.893089 -1.495815 10 1 0 0.219815 3.791294 -1.151213 11 1 0 -1.953921 4.148596 0.009418 12 1 0 -0.227116 -0.428933 0.055131 13 6 0 -0.586056 2.851971 1.201594 14 1 0 0.279452 3.540634 1.011259 15 1 0 -1.008901 3.141249 2.203171 16 6 0 -0.109615 1.408276 1.244137 17 1 0 1.009905 1.365837 1.170174 18 1 0 -0.380824 0.961881 2.242298 19 6 0 -0.409792 0.845750 -2.592833 20 6 0 -1.249569 2.963107 -2.636681 21 8 0 -1.969004 3.830256 -3.107878 22 8 0 -0.317120 -0.282905 -3.046821 23 8 0 -1.291526 1.717503 -3.271915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399363 0.000000 3 C 2.394531 2.717311 0.000000 4 C 1.397775 2.397679 1.388631 0.000000 5 H 1.100463 2.180162 3.393520 2.172250 0.000000 6 H 2.171821 3.399698 2.165647 1.101209 2.508202 7 C 2.723096 2.168236 2.906553 3.058881 3.400014 8 H 3.391264 2.402217 3.599277 3.898030 4.080157 9 C 3.051297 2.921126 2.151428 2.704950 3.866747 10 H 3.906230 3.634860 2.395628 3.378498 4.825359 11 H 3.398466 3.811090 1.102139 2.167404 4.309801 12 H 2.186882 1.102493 3.807172 3.406976 2.540197 13 C 2.910335 2.518332 1.522102 2.522299 4.007234 14 H 3.822590 3.259182 2.169967 3.395054 4.918293 15 H 3.536664 3.293354 2.151007 3.041982 4.575694 16 C 2.499332 1.488155 2.539402 2.896043 3.476906 17 H 3.402569 2.147520 3.342384 3.860798 4.315467 18 H 2.958959 2.116827 3.248885 3.438926 3.797158 19 C 2.905465 2.819889 3.766057 3.419434 3.107587 20 C 3.386147 3.758802 2.825232 2.889720 3.884500 21 O 4.235179 4.820773 3.358380 3.441410 4.658515 22 O 3.494627 3.369805 4.845297 4.301792 3.362021 23 O 3.311235 3.702607 3.712112 3.326352 3.457361 6 7 8 9 10 6 H 0.000000 7 C 3.877918 0.000000 8 H 4.824232 1.092696 0.000000 9 C 3.371707 1.408115 2.237382 0.000000 10 H 4.047501 2.231406 2.697474 1.093052 0.000000 11 H 2.506213 3.669818 4.393304 2.565260 2.489951 12 H 4.324543 2.560605 2.485248 3.666938 4.411953 13 C 3.504903 3.061633 3.288355 2.712944 2.658469 14 H 4.319855 3.159137 3.210995 2.653190 2.177768 15 H 3.887410 4.170874 4.364696 3.774645 3.631005 16 C 3.992366 2.735841 2.659933 3.122162 3.394849 17 H 4.960359 2.762829 2.253590 3.339670 3.449046 18 H 4.465797 3.807520 3.681970 4.208293 4.458953 19 C 3.934182 1.483332 2.244526 2.325361 3.339296 20 C 3.079931 2.327847 3.350868 1.486584 2.247576 21 O 3.279004 3.537557 4.541649 2.503141 2.936151 22 O 4.751848 2.501632 2.928544 3.534527 4.525563 23 O 3.480898 2.354779 3.341696 2.349789 3.328984 11 12 13 14 15 11 H 0.000000 12 H 4.892618 0.000000 13 C 2.230151 3.493930 0.000000 14 H 2.522153 4.114396 1.122314 0.000000 15 H 2.592367 4.239276 1.125005 1.800005 0.000000 16 C 3.526379 2.191548 1.520875 2.180035 2.175237 17 H 4.227926 2.448416 2.180980 2.299686 2.880060 18 H 4.197086 2.596476 2.167400 2.932812 2.268403 19 C 4.479378 2.944469 4.295773 4.552684 5.350691 20 C 2.983845 4.449404 3.896787 3.997362 4.849106 21 O 3.133544 5.583860 4.630457 4.701778 5.440935 22 O 5.626536 3.106692 5.286662 5.607437 6.306013 23 O 4.137164 4.099926 4.668724 4.912978 5.664230 16 17 18 19 20 16 C 0.000000 17 H 1.122762 0.000000 18 H 1.126564 1.801876 0.000000 19 C 3.889586 4.055397 4.836611 0.000000 20 C 4.333330 4.706233 5.344535 2.278234 0.000000 21 O 5.316328 5.766193 6.274891 3.406418 1.221294 22 O 4.616869 4.718303 5.433997 1.220064 3.402098 23 O 4.678383 5.015217 5.639759 1.413705 1.398861 21 22 23 21 O 0.000000 22 O 4.432892 0.000000 23 O 2.224771 2.236463 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 0.842701 -0.653019 1.464214 2 6 0 1.299649 -1.342662 0.335582 3 6 0 1.292152 1.373874 0.271120 4 6 0 0.849331 0.744241 1.426874 5 1 0 0.344971 -1.184655 2.289228 6 1 0 0.354037 1.322640 2.222361 7 6 0 -0.268892 -0.709768 -1.021021 8 1 0 0.168054 -1.359323 -1.783347 9 6 0 -0.283080 0.698252 -1.029197 10 1 0 0.120986 1.337512 -1.818398 11 1 0 1.165934 2.461187 0.142545 12 1 0 1.156278 -2.430647 0.229644 13 6 0 2.390395 0.738776 -0.569895 14 1 0 2.273596 1.060648 -1.638701 15 1 0 3.375165 1.153689 -0.218171 16 6 0 2.411487 -0.779134 -0.477348 17 1 0 2.400718 -1.231616 -1.504840 18 1 0 3.376717 -1.103767 0.004411 19 6 0 -1.453217 -1.151935 -0.245047 20 6 0 -1.473766 1.126203 -0.248777 21 8 0 -1.956032 2.202591 0.068031 22 8 0 -1.939000 -2.230249 0.054637 23 8 0 -2.152095 -0.009171 0.206862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556358 0.8584900 0.6524232 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6220444542 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503765610299E-01 A.U. after 15 cycles Convg = 0.5743D-08 -V/T = 0.9989 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 0.006895253 -0.000545948 0.001667158 2 6 -0.004930296 0.000530652 -0.002355179 3 6 0.018329458 0.000124614 0.016001728 4 6 -0.000757081 -0.003711775 -0.001165453 5 1 0.000537753 -0.000017482 0.000135441 6 1 -0.000343608 -0.000367631 0.000476061 7 6 0.000909082 -0.001563308 0.003837136 8 1 0.000317660 0.000602041 0.000094281 9 6 0.001507669 0.002971513 0.003131586 10 1 0.000029522 0.000427844 0.000057852 11 1 0.000479592 -0.000731563 -0.000258006 12 1 -0.002786129 -0.000965909 -0.001672408 13 6 -0.013992255 0.003640343 -0.013391057 14 1 -0.000601836 -0.000393592 0.000148800 15 1 -0.000608149 -0.000782223 -0.001255359 16 6 -0.000801351 0.002685268 0.001011338 17 1 -0.000146849 0.000783359 0.000158682 18 1 0.000190615 -0.000074235 0.000121841 19 6 -0.001587110 0.000077662 -0.003900172 20 6 -0.002640613 0.005051982 0.000914620 21 8 0.000451058 0.001596130 0.000042179 22 8 -0.000344558 -0.000384124 0.000138158 23 8 -0.000107828 -0.008953617 -0.003939226 ------------------------------------------------------------------- Cartesian Forces: Max 0.018329458 RMS 0.004327248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020018333 RMS 0.002068613 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 12 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 --- -0.09493 -0.00332 0.00346 0.00690 0.00907 Eigenvalues --- 0.00945 0.01244 0.01473 0.01700 0.01874 Eigenvalues --- 0.02146 0.02445 0.02725 0.02903 0.03108 Eigenvalues --- 0.03337 0.03517 0.03633 0.03642 0.03764 Eigenvalues --- 0.03859 0.03946 0.04341 0.04406 0.05431 Eigenvalues --- 0.05939 0.06264 0.06477 0.06955 0.07310 Eigenvalues --- 0.07888 0.09504 0.09675 0.10076 0.10288 Eigenvalues --- 0.11528 0.13482 0.15122 0.16167 0.19418 Eigenvalues --- 0.20818 0.27516 0.29392 0.30222 0.31340 Eigenvalues --- 0.34424 0.36124 0.38795 0.39102 0.39872 Eigenvalues --- 0.39901 0.40122 0.40363 0.40621 0.40744 Eigenvalues --- 0.42808 0.44209 0.44681 0.48137 0.50141 Eigenvalues --- 0.68146 0.94443 0.95863 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 R7 1 -0.61563 -0.60727 0.13970 0.13575 0.11504 D6 D34 D73 D46 D33 1 0.11408 -0.11222 -0.11181 0.10094 -0.10001 RFO step: Lambda0=1.353945926D-05 Lambda=-4.38969562D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06074849 RMS(Int)= 0.00249001 Iteration 2 RMS(Cart)= 0.00304115 RMS(Int)= 0.00066441 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00066441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64441 -0.00873 0.00000 -0.02952 -0.02965 2.61476 R2 2.64141 -0.00151 0.00000 0.00061 0.00016 2.64157 R3 2.07957 -0.00033 0.00000 0.00046 0.00046 2.08003 R4 4.09737 -0.00106 0.00000 -0.00569 -0.00601 4.09137 R5 2.08341 -0.00018 0.00000 -0.00030 -0.00030 2.08311 R6 2.81220 0.00130 0.00000 0.00821 0.00809 2.82030 R7 2.62413 0.00353 0.00000 0.01072 0.01044 2.63458 R8 4.06561 -0.00071 0.00000 0.02249 0.02290 4.08851 R9 2.08274 -0.00079 0.00000 0.00068 0.00068 2.08342 R10 2.87636 -0.02002 0.00000 -0.09841 -0.09803 2.77833 R11 2.08098 0.00004 0.00000 -0.00028 -0.00028 2.08071 R12 2.06490 0.00015 0.00000 0.00006 0.00006 2.06495 R13 2.66095 0.00128 0.00000 -0.00329 -0.00364 2.65731 R14 2.80309 0.00459 0.00000 0.01636 0.01621 2.81930 R15 2.06557 0.00038 0.00000 -0.00048 -0.00048 2.06508 R16 2.80924 0.00366 0.00000 0.01565 0.01550 2.82473 R17 2.12087 -0.00073 0.00000 0.00184 0.00184 2.12271 R18 2.12595 -0.00109 0.00000 0.00173 0.00173 2.12768 R19 2.87404 -0.00014 0.00000 0.00470 0.00495 2.87899 R20 2.12171 -0.00019 0.00000 0.00078 0.00078 2.12249 R21 2.12890 0.00009 0.00000 -0.00184 -0.00184 2.12705 R22 2.30559 0.00028 0.00000 0.00137 0.00137 2.30696 R23 2.67151 -0.00085 0.00000 -0.01628 -0.01587 2.65565 R24 2.30791 0.00085 0.00000 -0.00169 -0.00169 2.30622 R25 2.64346 0.00846 0.00000 0.03561 0.03602 2.67949 A1 2.05958 -0.00009 0.00000 0.00416 0.00348 2.06305 A2 2.11094 -0.00047 0.00000 -0.00236 -0.00208 2.10886 A3 2.10029 0.00060 0.00000 -0.00213 -0.00169 2.09860 A4 1.69567 0.00118 0.00000 0.00460 0.00536 1.70103 A5 2.11926 -0.00146 0.00000 -0.02747 -0.02776 2.09150 A6 2.09200 -0.00151 0.00000 0.01332 0.01229 2.10430 A7 1.70506 -0.00028 0.00000 0.01688 0.01763 1.72269 A8 1.65908 -0.00078 0.00000 -0.03712 -0.03813 1.62094 A9 2.00243 0.00292 0.00000 0.02025 0.02148 2.02391 A10 1.69831 -0.00121 0.00000 -0.01864 -0.01809 1.68021 A11 2.10354 0.00046 0.00000 -0.00345 -0.00358 2.09995 A12 2.09529 -0.00013 0.00000 -0.00113 -0.00172 2.09357 A13 1.72688 -0.00059 0.00000 0.00011 0.00014 1.72702 A14 1.63415 0.00217 0.00000 0.02618 0.02524 1.65938 A15 2.01508 -0.00045 0.00000 0.00213 0.00291 2.01799 A16 2.06803 0.00011 0.00000 -0.00422 -0.00513 2.06291 A17 2.09857 -0.00045 0.00000 -0.00296 -0.00253 2.09604 A18 2.10192 0.00040 0.00000 0.00474 0.00517 2.10710 A19 1.54450 0.00085 0.00000 -0.01631 -0.01598 1.52852 A20 1.87842 -0.00025 0.00000 -0.00973 -0.01035 1.86807 A21 1.73481 -0.00060 0.00000 0.02884 0.02925 1.76406 A22 2.20730 -0.00098 0.00000 0.00921 0.00874 2.21605 A23 2.10254 0.00001 0.00000 -0.01198 -0.01161 2.09093 A24 1.86823 0.00089 0.00000 0.00257 0.00269 1.87092 A25 1.87877 -0.00098 0.00000 0.00751 0.00712 1.88589 A26 1.55286 -0.00030 0.00000 -0.00211 -0.00206 1.55079 A27 1.75051 0.00137 0.00000 -0.03505 -0.03455 1.71596 A28 2.19601 0.00061 0.00000 0.00798 0.00761 2.20362 A29 1.86803 -0.00070 0.00000 -0.00379 -0.00392 1.86411 A30 2.10223 0.00013 0.00000 0.01015 0.01016 2.11238 A31 1.90862 -0.00075 0.00000 0.00575 0.00655 1.91517 A32 1.88069 -0.00110 0.00000 -0.00993 -0.00852 1.87217 A33 1.97449 0.00233 0.00000 0.01590 0.01244 1.98693 A34 1.85778 0.00064 0.00000 0.00609 0.00554 1.86332 A35 1.92370 -0.00044 0.00000 -0.01019 -0.00923 1.91447 A36 1.91445 -0.00078 0.00000 -0.00814 -0.00712 1.90733 A37 1.98320 -0.00087 0.00000 -0.00162 -0.00552 1.97769 A38 1.91786 0.00102 0.00000 -0.00114 0.00036 1.91822 A39 1.87277 0.00001 0.00000 0.00791 0.00869 1.88146 A40 1.92453 -0.00033 0.00000 -0.01053 -0.01001 1.91452 A41 1.90234 0.00036 0.00000 0.00896 0.01070 1.91304 A42 1.85817 -0.00013 0.00000 -0.00302 -0.00356 1.85461 A43 2.36009 -0.00049 0.00000 -0.01207 -0.01193 2.34816 A44 1.89755 0.00109 0.00000 0.00933 0.00880 1.90635 A45 2.02537 -0.00060 0.00000 0.00231 0.00245 2.02782 A46 2.35489 -0.00136 0.00000 -0.00508 -0.00493 2.34996 A47 1.90259 -0.00004 0.00000 -0.00050 -0.00104 1.90155 A48 2.02569 0.00140 0.00000 0.00544 0.00559 2.03127 A49 1.88835 -0.00124 0.00000 -0.00789 -0.00776 1.88059 D1 -1.14286 -0.00046 0.00000 0.01233 0.01237 -1.13049 D2 -2.95066 -0.00050 0.00000 -0.00342 -0.00437 -2.95502 D3 0.60337 -0.00101 0.00000 -0.02547 -0.02657 0.57680 D4 1.83088 -0.00010 0.00000 0.00985 0.01028 1.84116 D5 0.02308 -0.00013 0.00000 -0.00591 -0.00646 0.01662 D6 -2.70607 -0.00065 0.00000 -0.02795 -0.02866 -2.73474 D7 0.01302 -0.00033 0.00000 -0.04845 -0.04865 -0.03563 D8 2.97234 0.00010 0.00000 -0.06294 -0.06278 2.90956 D9 -2.96178 -0.00058 0.00000 -0.04596 -0.04653 -3.00831 D10 -0.00246 -0.00016 0.00000 -0.06045 -0.06066 -0.06312 D11 -3.07236 0.00007 0.00000 0.03033 0.03033 -3.04203 D12 0.97698 0.00085 0.00000 0.02879 0.02898 1.00595 D13 -0.96666 0.00019 0.00000 0.01722 0.01740 -0.94926 D14 -0.92255 -0.00122 0.00000 0.00699 0.00712 -0.91543 D15 3.12678 -0.00044 0.00000 0.00545 0.00577 3.13256 D16 1.18315 -0.00110 0.00000 -0.00612 -0.00580 1.17734 D17 1.09913 0.00157 0.00000 0.02329 0.02424 1.12338 D18 -1.13472 0.00235 0.00000 0.02175 0.02290 -1.11182 D19 -3.07835 0.00169 0.00000 0.01018 0.01132 -3.06704 D20 -0.61944 -0.00034 0.00000 0.12764 0.12697 -0.49247 D21 -2.78501 -0.00005 0.00000 0.14355 0.14377 -2.64124 D22 1.48470 -0.00042 0.00000 0.14337 0.14302 1.62772 D23 1.14761 0.00027 0.00000 0.11337 0.11237 1.25998 D24 -1.01796 0.00055 0.00000 0.12927 0.12917 -0.88879 D25 -3.03143 0.00018 0.00000 0.12909 0.12842 -2.90302 D26 2.90827 0.00010 0.00000 0.11777 0.11666 3.02493 D27 0.74270 0.00038 0.00000 0.13368 0.13347 0.87616 D28 -1.27078 0.00001 0.00000 0.13350 0.13272 -1.13806 D29 1.14270 0.00100 0.00000 0.02555 0.02538 1.16809 D30 -1.81625 0.00067 0.00000 0.04091 0.04044 -1.77581 D31 2.97396 -0.00035 0.00000 0.01267 0.01303 2.98699 D32 0.01501 -0.00068 0.00000 0.02803 0.02808 0.04309 D33 -0.57655 -0.00080 0.00000 0.00629 0.00704 -0.56951 D34 2.74768 -0.00113 0.00000 0.02164 0.02209 2.76978 D35 -1.02141 0.00045 0.00000 0.02080 0.02057 -1.00084 D36 3.03674 0.00013 0.00000 0.01140 0.01160 3.04833 D37 0.92856 -0.00007 0.00000 0.00453 0.00428 0.93285 D38 3.12229 0.00044 0.00000 0.02938 0.02900 -3.13190 D39 0.89725 0.00012 0.00000 0.01997 0.02003 0.91728 D40 -1.21092 -0.00008 0.00000 0.01310 0.01271 -1.19821 D41 1.08925 0.00054 0.00000 0.02175 0.02057 1.10982 D42 -1.13579 0.00022 0.00000 0.01234 0.01160 -1.12419 D43 3.03922 0.00002 0.00000 0.00547 0.00428 3.04351 D44 2.65928 0.00021 0.00000 0.09976 0.09940 2.75867 D45 -1.61137 -0.00003 0.00000 0.10459 0.10471 -1.50666 D46 0.50801 -0.00030 0.00000 0.09754 0.09764 0.60565 D47 0.90352 0.00033 0.00000 0.10602 0.10570 1.00922 D48 2.91606 0.00010 0.00000 0.11084 0.11101 3.02707 D49 -1.24774 -0.00017 0.00000 0.10380 0.10394 -1.14380 D50 -0.87140 -0.00002 0.00000 0.09247 0.09227 -0.77912 D51 1.14114 -0.00025 0.00000 0.09730 0.09759 1.23872 D52 -3.02266 -0.00052 0.00000 0.09026 0.09052 -2.93214 D53 0.02430 0.00142 0.00000 -0.02699 -0.02697 -0.00267 D54 1.80298 0.00053 0.00000 -0.01993 -0.02023 1.78275 D55 -1.84450 0.00059 0.00000 0.01108 0.01073 -1.83377 D56 -1.74839 0.00097 0.00000 -0.00168 -0.00126 -1.74964 D57 0.03029 0.00008 0.00000 0.00538 0.00548 0.03577 D58 2.66600 0.00013 0.00000 0.03639 0.03644 2.70244 D59 1.87532 0.00102 0.00000 0.00259 0.00283 1.87815 D60 -2.62919 0.00013 0.00000 0.00965 0.00957 -2.61962 D61 0.00652 0.00018 0.00000 0.04066 0.04053 0.04705 D62 -1.21888 -0.00010 0.00000 -0.05487 -0.05507 -1.27395 D63 1.94457 -0.00039 0.00000 -0.02875 -0.02906 1.91550 D64 0.41840 0.00054 0.00000 -0.05923 -0.05906 0.35934 D65 -2.70134 0.00025 0.00000 -0.03310 -0.03305 -2.73439 D66 3.11263 0.00015 0.00000 -0.05649 -0.05643 3.05620 D67 -0.00711 -0.00015 0.00000 -0.03036 -0.03043 -0.03754 D68 1.17176 0.00081 0.00000 -0.05642 -0.05644 1.11532 D69 -1.96216 0.00057 0.00000 -0.03115 -0.03123 -1.99339 D70 3.13005 0.00007 0.00000 -0.06362 -0.06350 3.06655 D71 -0.00388 -0.00017 0.00000 -0.03835 -0.03828 -0.04216 D72 -0.48478 0.00030 0.00000 -0.03506 -0.03509 -0.51987 D73 2.66448 0.00007 0.00000 -0.00979 -0.00987 2.65460 D74 0.07162 -0.00018 0.00000 -0.15374 -0.15430 -0.08268 D75 2.23357 0.00026 0.00000 -0.16459 -0.16544 2.06813 D76 -2.01578 0.00012 0.00000 -0.16899 -0.16926 -2.18505 D77 -2.07130 -0.00053 0.00000 -0.16497 -0.16478 -2.23608 D78 0.09066 -0.00009 0.00000 -0.17582 -0.17593 -0.08527 D79 2.12449 -0.00023 0.00000 -0.18022 -0.17975 1.94474 D80 2.17187 -0.00059 0.00000 -0.16156 -0.16197 2.00990 D81 -1.94936 -0.00015 0.00000 -0.17241 -0.17312 -2.12248 D82 0.08447 -0.00029 0.00000 -0.17681 -0.17694 -0.09247 D83 0.00468 0.00003 0.00000 0.00619 0.00607 0.01074 D84 -3.11978 -0.00020 0.00000 0.02689 0.02694 -3.09284 D85 -0.00061 0.00008 0.00000 0.01922 0.01922 0.01861 D86 -3.13615 -0.00009 0.00000 0.03918 0.03929 -3.09687 Item Value Threshold Converged? Maximum Force 0.020018 0.000450 NO RMS Force 0.002069 0.000300 NO Maximum Displacement 0.309815 0.001800 NO RMS Displacement 0.060708 0.001200 NO Predicted change in Energy=-3.204319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049907 0.768049 -0.174871 2 6 0 -0.738491 0.551164 0.209444 3 6 0 -1.645556 3.105340 0.161051 4 6 0 -2.515085 2.085367 -0.222681 5 1 0 -2.659757 -0.050504 -0.586706 6 1 0 -3.466705 2.316921 -0.725813 7 6 0 0.212525 1.540848 -1.464943 8 1 0 1.168775 1.189389 -1.069830 9 6 0 -0.259657 2.865269 -1.482901 10 1 0 0.278572 3.748158 -1.129322 11 1 0 -1.920634 4.160871 0.000766 12 1 0 -0.289914 -0.448541 0.088994 13 6 0 -0.645606 2.861277 1.210861 14 1 0 0.192947 3.602577 1.115579 15 1 0 -1.144393 3.060699 2.200374 16 6 0 -0.082276 1.445762 1.207666 17 1 0 1.024847 1.479402 1.021466 18 1 0 -0.216877 0.983330 2.225010 19 6 0 -0.420596 0.831249 -2.614475 20 6 0 -1.239825 2.959437 -2.607525 21 8 0 -1.982518 3.832284 -3.026951 22 8 0 -0.308521 -0.283485 -3.099379 23 8 0 -1.295350 1.710093 -3.275782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383673 0.000000 3 C 2.395678 2.710890 0.000000 4 C 1.397857 2.386796 1.394157 0.000000 5 H 1.100706 2.164976 3.398102 2.171495 0.000000 6 H 2.170221 3.381679 2.173641 1.101063 2.505038 7 C 2.716634 2.165058 2.923004 3.046238 3.399074 8 H 3.367253 2.383598 3.620276 3.884747 4.053196 9 C 3.051929 2.906612 2.163545 2.698769 3.881414 10 H 3.900493 3.612130 2.404276 3.375113 4.833016 11 H 3.399824 3.804077 1.102500 2.170488 4.315913 12 H 2.155758 1.102334 3.804343 3.386623 2.496230 13 C 2.876442 2.519541 1.470227 2.480328 3.970708 14 H 3.837995 3.316592 2.130366 3.380281 4.937681 15 H 3.423156 3.228983 2.100475 2.949791 4.443392 16 C 2.498455 1.492438 2.508674 2.893708 3.478792 17 H 3.375109 2.151829 3.242690 3.800817 4.301528 18 H 3.027504 2.126348 3.286940 3.533757 3.865517 19 C 2.934334 2.855525 3.791511 3.417656 3.146931 20 C 3.372865 3.739843 2.801949 2.842141 3.893541 21 O 4.186698 4.773637 3.287149 3.346532 4.635676 22 O 3.562428 3.439450 4.888987 4.330793 3.449074 23 O 3.327530 3.714837 3.725746 3.309080 3.491767 6 7 8 9 10 6 H 0.000000 7 C 3.832144 0.000000 8 H 4.783027 1.092727 0.000000 9 C 3.340512 1.406189 2.240451 0.000000 10 H 4.029684 2.233657 2.709853 1.092795 0.000000 11 H 2.513643 3.682824 4.418182 2.576567 2.506778 12 H 4.289953 2.573875 2.480617 3.667848 4.406785 13 C 3.464913 3.104811 3.359873 2.721273 2.667793 14 H 4.293796 3.303060 3.398784 2.738717 2.251245 15 H 3.809056 4.193534 4.421175 3.793082 3.685689 16 C 3.993948 2.690499 2.611100 3.047230 3.300417 17 H 4.891673 2.616462 2.116210 3.137265 3.214043 18 H 4.587723 3.756457 3.580289 4.158381 4.375076 19 C 3.879825 1.491910 2.245059 2.333152 3.347069 20 C 2.985407 2.329637 3.361388 1.494784 2.261128 21 O 3.129596 3.536773 4.554763 2.507481 2.953067 22 O 4.729698 2.504208 2.910469 3.539780 4.525478 23 O 3.403728 2.362513 3.348025 2.370974 3.352348 11 12 13 14 15 11 H 0.000000 12 H 4.890165 0.000000 13 C 2.186086 3.512834 0.000000 14 H 2.453921 4.206969 1.123288 0.000000 15 H 2.578994 4.183638 1.125919 1.805240 0.000000 16 C 3.493994 2.209733 1.523495 2.176254 2.172921 17 H 4.111930 2.512979 2.176204 2.282277 2.931881 18 H 4.236369 2.572577 2.176923 2.873891 2.275161 19 C 4.491768 2.993942 4.336454 4.687216 5.355100 20 C 2.951292 4.448355 3.865592 4.040788 4.809913 21 O 3.046123 5.558731 4.548542 4.684652 5.350022 22 O 5.653504 3.192697 5.346150 5.754895 6.322154 23 O 4.139210 4.122175 4.677324 5.008051 5.642271 16 17 18 19 20 16 C 0.000000 17 H 1.123175 0.000000 18 H 1.125589 1.799023 0.000000 19 C 3.885980 3.966040 4.846157 0.000000 20 C 4.264600 4.526458 5.320227 2.280431 0.000000 21 O 5.219041 5.565068 6.230339 3.408218 1.220399 22 O 4.646731 4.676217 5.473786 1.220789 3.409661 23 O 4.652174 4.889057 5.652434 1.405308 1.417925 21 22 23 21 O 0.000000 22 O 4.443767 0.000000 23 O 2.244507 2.231435 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 0.829374 -0.666926 1.470084 2 6 0 1.250944 -1.385532 0.365351 3 6 0 1.356229 1.320430 0.240404 4 6 0 0.861019 0.728896 1.401666 5 1 0 0.332145 -1.169469 2.313747 6 1 0 0.337243 1.330865 2.160370 7 6 0 -0.303218 -0.742692 -0.998032 8 1 0 0.104143 -1.451382 -1.723200 9 6 0 -0.241593 0.660751 -1.060642 10 1 0 0.199420 1.253018 -1.866204 11 1 0 1.264149 2.408334 0.087135 12 1 0 1.074780 -2.472686 0.318433 13 6 0 2.425750 0.659293 -0.521561 14 1 0 2.421524 1.030840 -1.581613 15 1 0 3.405664 0.979797 -0.069080 16 6 0 2.340038 -0.861748 -0.510374 17 1 0 2.203427 -1.240877 -1.558764 18 1 0 3.313315 -1.292259 -0.143847 19 6 0 -1.528225 -1.096267 -0.223346 20 6 0 -1.396061 1.179938 -0.265642 21 8 0 -1.779609 2.290454 0.064541 22 8 0 -2.090218 -2.142442 0.059508 23 8 0 -2.157843 0.082858 0.210398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576088 0.8630270 0.6542352 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0764697413 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502840730264E-01 A.U. after 16 cycles Convg = 0.2727D-08 -V/T = 0.9989 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 -0.006034828 -0.000123605 -0.002479639 2 6 0.006933092 -0.003039245 0.005891597 3 6 -0.014002248 0.000243220 -0.008689036 4 6 0.000023552 0.004495333 -0.001720251 5 1 -0.000123788 0.000012124 -0.000525166 6 1 -0.000600682 0.000155347 0.001559149 7 6 0.000165066 -0.000065684 -0.004490447 8 1 0.000896089 0.000900262 -0.000888298 9 6 -0.001843007 -0.002190015 -0.005657078 10 1 -0.000892761 -0.000014746 0.000139015 11 1 -0.000875503 0.000146653 -0.002293055 12 1 0.000677486 -0.000156950 -0.000193630 13 6 0.011276777 -0.002449741 0.010501050 14 1 0.000696974 0.000001983 0.001370874 15 1 0.000699676 -0.000104197 0.001381123 16 6 0.000130343 -0.000770500 0.000479826 17 1 0.000023423 -0.000245877 0.001016895 18 1 -0.000718343 0.000546549 -0.000110606 19 6 0.002426047 0.000854596 0.000398277 20 6 0.000538679 -0.004355559 0.000640890 21 8 0.002148619 -0.001352206 -0.001304181 22 8 -0.000749360 -0.000734427 0.001165466 23 8 -0.000795303 0.008246687 0.003807225 ------------------------------------------------------------------- Cartesian Forces: Max 0.014002248 RMS 0.003558689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017543716 RMS 0.001876578 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 17 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 --- -0.09521 0.00042 0.00153 0.00690 0.00940 Eigenvalues --- 0.00979 0.01253 0.01467 0.01696 0.01882 Eigenvalues --- 0.02173 0.02448 0.02721 0.02902 0.03108 Eigenvalues --- 0.03347 0.03511 0.03639 0.03647 0.03758 Eigenvalues --- 0.03857 0.03952 0.04326 0.04390 0.05388 Eigenvalues --- 0.05934 0.06276 0.06469 0.06986 0.07330 Eigenvalues --- 0.07859 0.09449 0.09647 0.10064 0.10274 Eigenvalues --- 0.11476 0.13414 0.15111 0.15908 0.19477 Eigenvalues --- 0.20860 0.27518 0.29445 0.30577 0.31463 Eigenvalues --- 0.34370 0.36256 0.38769 0.39153 0.39879 Eigenvalues --- 0.39925 0.40121 0.40359 0.40627 0.40749 Eigenvalues --- 0.42742 0.44420 0.44604 0.48016 0.50266 Eigenvalues --- 0.68062 0.94454 0.95884 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 -0.61403 -0.60617 0.13940 0.12741 -0.11906 R7 D6 D73 D33 D3 1 0.11524 0.11423 -0.10464 -0.10357 0.09769 RFO step: Lambda0=1.174019441D-04 Lambda=-2.36412930D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03565779 RMS(Int)= 0.00070141 Iteration 2 RMS(Cart)= 0.00083943 RMS(Int)= 0.00015102 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00015102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61476 0.00807 0.00000 0.01586 0.01573 2.63050 R2 2.64157 0.00216 0.00000 -0.00016 -0.00036 2.64121 R3 2.08003 0.00026 0.00000 -0.00009 -0.00009 2.07994 R4 4.09137 0.00400 0.00000 -0.00531 -0.00538 4.08599 R5 2.08311 0.00044 0.00000 0.00012 0.00012 2.08322 R6 2.82030 0.00117 0.00000 -0.00284 -0.00285 2.81745 R7 2.63458 -0.00238 0.00000 -0.00150 -0.00156 2.63302 R8 4.08851 0.00299 0.00000 0.00092 0.00099 4.08950 R9 2.08342 0.00069 0.00000 -0.00038 -0.00038 2.08304 R10 2.77833 0.01754 0.00000 0.03440 0.03456 2.81289 R11 2.08071 -0.00016 0.00000 -0.00074 -0.00074 2.07996 R12 2.06495 0.00017 0.00000 0.00047 0.00047 2.06542 R13 2.65731 -0.00001 0.00000 0.00433 0.00405 2.66136 R14 2.81930 -0.00279 0.00000 -0.00364 -0.00370 2.81561 R15 2.06508 -0.00041 0.00000 0.00006 0.00006 2.06514 R16 2.82473 -0.00378 0.00000 -0.00993 -0.01004 2.81469 R17 2.12271 0.00041 0.00000 -0.00177 -0.00177 2.12094 R18 2.12768 0.00089 0.00000 0.00055 0.00055 2.12823 R19 2.87899 -0.00022 0.00000 -0.00115 -0.00096 2.87803 R20 2.12249 -0.00015 0.00000 -0.00109 -0.00109 2.12140 R21 2.12705 -0.00024 0.00000 0.00073 0.00073 2.12778 R22 2.30696 0.00014 0.00000 -0.00044 -0.00044 2.30651 R23 2.65565 0.00143 0.00000 0.00614 0.00639 2.66204 R24 2.30622 -0.00183 0.00000 0.00031 0.00031 2.30653 R25 2.67949 -0.00730 0.00000 -0.01545 -0.01524 2.66425 A1 2.06305 0.00036 0.00000 0.00032 0.00014 2.06319 A2 2.10886 0.00012 0.00000 -0.00170 -0.00162 2.10725 A3 2.09860 -0.00049 0.00000 0.00113 0.00123 2.09983 A4 1.70103 -0.00240 0.00000 -0.01277 -0.01251 1.68852 A5 2.09150 0.00049 0.00000 0.00269 0.00250 2.09400 A6 2.10430 0.00036 0.00000 -0.01060 -0.01071 2.09359 A7 1.72269 0.00016 0.00000 -0.01005 -0.01005 1.71264 A8 1.62094 0.00239 0.00000 0.03413 0.03385 1.65479 A9 2.02391 -0.00087 0.00000 0.00386 0.00412 2.02803 A10 1.68021 -0.00009 0.00000 0.01085 0.01102 1.69123 A11 2.09995 -0.00119 0.00000 -0.00494 -0.00500 2.09496 A12 2.09357 0.00004 0.00000 -0.00397 -0.00407 2.08950 A13 1.72702 -0.00014 0.00000 -0.01659 -0.01649 1.71053 A14 1.65938 0.00006 0.00000 -0.00226 -0.00248 1.65690 A15 2.01799 0.00124 0.00000 0.01192 0.01206 2.03005 A16 2.06291 -0.00022 0.00000 0.00063 0.00043 2.06334 A17 2.09604 0.00043 0.00000 0.00329 0.00326 2.09930 A18 2.10710 -0.00016 0.00000 0.00027 0.00024 2.10734 A19 1.52852 -0.00034 0.00000 0.01364 0.01375 1.54226 A20 1.86807 0.00006 0.00000 0.00670 0.00659 1.87466 A21 1.76406 0.00068 0.00000 -0.00947 -0.00928 1.75478 A22 2.21605 0.00041 0.00000 -0.01197 -0.01207 2.20398 A23 2.09093 0.00065 0.00000 0.01001 0.01015 2.10108 A24 1.87092 -0.00115 0.00000 -0.00375 -0.00390 1.86701 A25 1.88589 0.00071 0.00000 -0.00555 -0.00567 1.88021 A26 1.55079 0.00023 0.00000 -0.00215 -0.00219 1.54860 A27 1.71596 -0.00065 0.00000 0.01687 0.01713 1.73309 A28 2.20362 -0.00055 0.00000 -0.00177 -0.00179 2.20183 A29 1.86411 0.00082 0.00000 0.00408 0.00385 1.86796 A30 2.11238 -0.00049 0.00000 -0.00634 -0.00617 2.10622 A31 1.91517 0.00183 0.00000 0.00721 0.00735 1.92252 A32 1.87217 0.00082 0.00000 0.00137 0.00151 1.87368 A33 1.98693 -0.00181 0.00000 -0.00472 -0.00521 1.98172 A34 1.86332 -0.00072 0.00000 -0.00475 -0.00482 1.85850 A35 1.91447 -0.00037 0.00000 0.00442 0.00454 1.91902 A36 1.90733 0.00032 0.00000 -0.00378 -0.00361 1.90372 A37 1.97769 0.00100 0.00000 0.00561 0.00493 1.98262 A38 1.91822 -0.00021 0.00000 0.00190 0.00210 1.92033 A39 1.88146 0.00001 0.00000 -0.00510 -0.00492 1.87654 A40 1.91452 -0.00040 0.00000 0.00289 0.00301 1.91753 A41 1.91304 -0.00054 0.00000 -0.00881 -0.00854 1.90450 A42 1.85461 0.00009 0.00000 0.00314 0.00305 1.85766 A43 2.34816 0.00009 0.00000 0.00339 0.00337 2.35153 A44 1.90635 -0.00124 0.00000 -0.00265 -0.00303 1.90332 A45 2.02782 0.00116 0.00000 0.00046 0.00044 2.02826 A46 2.34996 0.00105 0.00000 0.00201 0.00199 2.35195 A47 1.90155 0.00039 0.00000 0.00151 0.00099 1.90254 A48 2.03127 -0.00142 0.00000 -0.00257 -0.00258 2.02869 A49 1.88059 0.00121 0.00000 0.00330 0.00331 1.88391 D1 -1.13049 -0.00057 0.00000 -0.01814 -0.01803 -1.14852 D2 -2.95502 0.00060 0.00000 0.00103 0.00100 -2.95402 D3 0.57680 0.00085 0.00000 0.01207 0.01190 0.58870 D4 1.84116 -0.00065 0.00000 -0.01968 -0.01956 1.82160 D5 0.01662 0.00052 0.00000 -0.00051 -0.00052 0.01610 D6 -2.73474 0.00077 0.00000 0.01053 0.01037 -2.72437 D7 -0.03563 0.00056 0.00000 0.02771 0.02768 -0.00795 D8 2.90956 0.00079 0.00000 0.05147 0.05149 2.96105 D9 -3.00831 0.00058 0.00000 0.02953 0.02949 -2.97883 D10 -0.06312 0.00081 0.00000 0.05329 0.05330 -0.00982 D11 -3.04203 -0.00012 0.00000 0.00926 0.00929 -3.03274 D12 1.00595 -0.00044 0.00000 0.01587 0.01583 1.02179 D13 -0.94926 0.00052 0.00000 0.02162 0.02175 -0.92751 D14 -0.91543 -0.00019 0.00000 0.00622 0.00635 -0.90908 D15 3.13256 -0.00052 0.00000 0.01283 0.01289 -3.13774 D16 1.17734 0.00044 0.00000 0.01858 0.01881 1.19615 D17 1.12338 -0.00059 0.00000 0.01554 0.01583 1.13921 D18 -1.11182 -0.00091 0.00000 0.02215 0.02237 -1.08945 D19 -3.06704 0.00005 0.00000 0.02790 0.02829 -3.03875 D20 -0.49247 0.00011 0.00000 -0.05307 -0.05309 -0.54556 D21 -2.64124 0.00007 0.00000 -0.06226 -0.06217 -2.70341 D22 1.62772 0.00007 0.00000 -0.06418 -0.06418 1.56354 D23 1.25998 -0.00119 0.00000 -0.04891 -0.04913 1.21085 D24 -0.88879 -0.00122 0.00000 -0.05811 -0.05821 -0.94700 D25 -2.90302 -0.00123 0.00000 -0.06002 -0.06022 -2.96323 D26 3.02493 0.00007 0.00000 -0.04234 -0.04241 2.98253 D27 0.87616 0.00004 0.00000 -0.05154 -0.05148 0.82468 D28 -1.13806 0.00003 0.00000 -0.05345 -0.05349 -1.19156 D29 1.16809 0.00004 0.00000 -0.01838 -0.01850 1.14959 D30 -1.77581 -0.00027 0.00000 -0.04265 -0.04277 -1.81859 D31 2.98699 -0.00049 0.00000 -0.03252 -0.03245 2.95454 D32 0.04309 -0.00080 0.00000 -0.05679 -0.05673 -0.01364 D33 -0.56951 0.00002 0.00000 -0.02145 -0.02134 -0.59085 D34 2.76978 -0.00028 0.00000 -0.04571 -0.04562 2.72416 D35 -1.00084 -0.00115 0.00000 0.01586 0.01580 -0.98504 D36 3.04833 -0.00081 0.00000 0.01990 0.01985 3.06819 D37 0.93285 -0.00032 0.00000 0.02556 0.02530 0.95814 D38 -3.13190 0.00014 0.00000 0.02200 0.02203 -3.10988 D39 0.91728 0.00048 0.00000 0.02604 0.02608 0.94336 D40 -1.19821 0.00097 0.00000 0.03171 0.03153 -1.16669 D41 1.10982 -0.00112 0.00000 0.01324 0.01307 1.12289 D42 -1.12419 -0.00078 0.00000 0.01728 0.01712 -1.10707 D43 3.04351 -0.00029 0.00000 0.02294 0.02257 3.06607 D44 2.75867 0.00008 0.00000 -0.01503 -0.01506 2.74361 D45 -1.50666 0.00063 0.00000 -0.01616 -0.01612 -1.52279 D46 0.60565 0.00047 0.00000 -0.02294 -0.02288 0.58278 D47 1.00922 0.00015 0.00000 -0.02560 -0.02566 0.98356 D48 3.02707 0.00070 0.00000 -0.02674 -0.02672 3.00034 D49 -1.14380 0.00054 0.00000 -0.03351 -0.03348 -1.17728 D50 -0.77912 0.00003 0.00000 -0.00811 -0.00809 -0.78722 D51 1.23872 0.00058 0.00000 -0.00925 -0.00915 1.22957 D52 -2.93214 0.00042 0.00000 -0.01602 -0.01591 -2.94805 D53 -0.00267 -0.00107 0.00000 -0.01810 -0.01806 -0.02073 D54 1.78275 -0.00044 0.00000 -0.02641 -0.02648 1.75627 D55 -1.83377 -0.00097 0.00000 -0.03656 -0.03667 -1.87044 D56 -1.74964 -0.00084 0.00000 -0.03638 -0.03618 -1.78582 D57 0.03577 -0.00022 0.00000 -0.04469 -0.04460 -0.00883 D58 2.70244 -0.00075 0.00000 -0.05484 -0.05479 2.64765 D59 1.87815 -0.00076 0.00000 -0.02753 -0.02741 1.85075 D60 -2.61962 -0.00013 0.00000 -0.03584 -0.03582 -2.65544 D61 0.04705 -0.00066 0.00000 -0.04599 -0.04602 0.00104 D62 -1.27395 0.00070 0.00000 0.06713 0.06703 -1.20692 D63 1.91550 0.00038 0.00000 0.03384 0.03372 1.94922 D64 0.35934 0.00085 0.00000 0.07993 0.08007 0.43941 D65 -2.73439 0.00053 0.00000 0.04664 0.04676 -2.68764 D66 3.05620 0.00074 0.00000 0.06493 0.06487 3.12107 D67 -0.03754 0.00042 0.00000 0.03164 0.03156 -0.00598 D68 1.11532 0.00048 0.00000 0.08291 0.08294 1.19826 D69 -1.99339 -0.00003 0.00000 0.04470 0.04474 -1.94865 D70 3.06655 0.00123 0.00000 0.08452 0.08458 -3.13206 D71 -0.04216 0.00072 0.00000 0.04630 0.04638 0.00422 D72 -0.51987 0.00070 0.00000 0.07630 0.07629 -0.44358 D73 2.65460 0.00018 0.00000 0.03809 0.03809 2.69269 D74 -0.08268 0.00063 0.00000 0.05686 0.05682 -0.02586 D75 2.06813 0.00076 0.00000 0.06549 0.06539 2.13351 D76 -2.18505 0.00033 0.00000 0.06588 0.06587 -2.11918 D77 -2.23608 -0.00018 0.00000 0.04744 0.04748 -2.18859 D78 -0.08527 -0.00004 0.00000 0.05606 0.05605 -0.02922 D79 1.94474 -0.00048 0.00000 0.05645 0.05653 2.00127 D80 2.00990 0.00071 0.00000 0.05281 0.05279 2.06269 D81 -2.12248 0.00085 0.00000 0.06144 0.06136 -2.06112 D82 -0.09247 0.00042 0.00000 0.06183 0.06184 -0.03063 D83 0.01074 0.00010 0.00000 -0.00205 -0.00213 0.00861 D84 -3.09284 -0.00014 0.00000 -0.02860 -0.02862 -3.12146 D85 0.01861 -0.00049 0.00000 -0.02657 -0.02657 -0.00796 D86 -3.09687 -0.00095 0.00000 -0.05700 -0.05690 3.12942 Item Value Threshold Converged? Maximum Force 0.017544 0.000450 NO RMS Force 0.001877 0.000300 NO Maximum Displacement 0.170385 0.001800 NO RMS Displacement 0.035556 0.001200 NO Predicted change in Energy=-1.304286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028779 0.751752 -0.180816 2 6 0 -0.707339 0.550310 0.207611 3 6 0 -1.654783 3.093646 0.154246 4 6 0 -2.515597 2.061497 -0.213243 5 1 0 -2.621790 -0.071997 -0.606520 6 1 0 -3.491511 2.279639 -0.673110 7 6 0 0.207811 1.548154 -1.478203 8 1 0 1.180355 1.213647 -1.108257 9 6 0 -0.267495 2.873783 -1.492049 10 1 0 0.267189 3.754276 -1.127199 11 1 0 -1.942246 4.142387 -0.026230 12 1 0 -0.239244 -0.439053 0.075990 13 6 0 -0.634601 2.861975 1.213132 14 1 0 0.208444 3.594926 1.104819 15 1 0 -1.123144 3.080979 2.203945 16 6 0 -0.088286 1.440458 1.230979 17 1 0 1.026601 1.458576 1.100893 18 1 0 -0.283789 0.982869 2.241034 19 6 0 -0.453928 0.837027 -2.607966 20 6 0 -1.223824 2.982358 -2.628785 21 8 0 -1.904908 3.881014 -3.096028 22 8 0 -0.398685 -0.295158 -3.060577 23 8 0 -1.314455 1.731893 -3.273636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391998 0.000000 3 C 2.395121 2.714600 0.000000 4 C 1.397668 2.393868 1.393333 0.000000 5 H 1.100658 2.171451 3.396345 2.172037 0.000000 6 H 2.171722 3.393798 2.172716 1.100669 2.508195 7 C 2.705514 2.162212 2.919365 3.046408 3.375110 8 H 3.372245 2.394768 3.628542 3.896147 4.044865 9 C 3.053600 2.912188 2.164069 2.710925 3.873563 10 H 3.896442 3.605111 2.402605 3.383004 4.822621 11 H 3.395260 3.805613 1.102300 2.166519 4.308079 12 H 2.164810 1.102395 3.806551 3.393846 2.505410 13 C 2.887883 2.521936 1.488517 2.492680 3.983497 14 H 3.839487 3.303532 2.150926 3.392504 4.938140 15 H 3.454354 3.250005 2.117561 2.970027 4.481731 16 C 2.496597 1.490930 2.519186 2.891938 3.475999 17 H 3.387879 2.151615 3.280154 3.825916 4.309138 18 H 2.993955 2.121630 3.269509 3.488249 3.832435 19 C 2.894561 2.841460 3.763534 3.388880 3.087351 20 C 3.408241 3.771837 2.818398 2.889897 3.920836 21 O 4.278561 4.841672 3.353623 3.463240 4.726295 22 O 3.470770 3.389857 4.837030 4.259396 3.318794 23 O 3.322118 3.726098 3.704128 3.304147 3.475147 6 7 8 9 10 6 H 0.000000 7 C 3.855935 0.000000 8 H 4.811656 1.092976 0.000000 9 C 3.379046 1.408333 2.235983 0.000000 10 H 4.063075 2.234660 2.699820 1.092827 0.000000 11 H 2.507689 3.668926 4.415760 2.561790 2.498872 12 H 4.304612 2.562102 2.479742 3.665301 4.391827 13 C 3.472601 3.111120 3.376374 2.730002 2.662062 14 H 4.310531 3.295645 3.393052 2.736839 2.238470 15 H 3.811660 4.204665 4.445641 3.799400 3.671903 16 C 3.988950 2.727443 2.670753 3.082438 3.322819 17 H 4.922862 2.707430 2.227998 3.225034 3.288060 18 H 4.523641 3.793935 3.662613 4.184702 4.396506 19 C 3.879653 1.489954 2.249855 2.329893 3.350078 20 C 3.075855 2.330313 3.349689 1.489470 2.252495 21 O 3.309417 3.538810 4.537061 2.503673 2.934340 22 O 4.679226 2.503905 2.929405 3.538316 4.536437 23 O 3.435452 2.361066 3.343878 2.360951 3.346464 11 12 13 14 15 11 H 0.000000 12 H 4.888788 0.000000 13 C 2.210296 3.513713 0.000000 14 H 2.490873 4.187110 1.122351 0.000000 15 H 2.602151 4.207148 1.126209 1.801484 0.000000 16 C 3.509724 2.211187 1.522987 2.178462 2.170001 17 H 4.157800 2.500756 2.177549 2.287660 2.910382 18 H 4.227708 2.590610 2.170413 2.890695 2.260079 19 C 4.450376 2.979612 4.328261 4.672206 5.351416 20 C 2.938552 4.471158 3.888701 4.045543 4.834784 21 O 3.081131 5.612407 4.606623 4.711179 5.416725 22 O 5.592999 3.143912 5.318621 5.731656 6.295898 23 O 4.092706 4.133894 4.676577 4.996096 5.644512 16 17 18 19 20 16 C 0.000000 17 H 1.122597 0.000000 18 H 1.125975 1.800928 0.000000 19 C 3.903245 4.041524 4.854175 0.000000 20 C 4.308675 4.614847 5.347594 2.279390 0.000000 21 O 5.289557 5.663576 6.285817 3.407257 1.220563 22 O 4.639630 4.735488 5.454689 1.220554 3.407259 23 O 4.677604 4.969079 5.659938 1.408690 1.409862 21 22 23 21 O 0.000000 22 O 4.439637 0.000000 23 O 2.235822 2.234495 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 0.851141 -0.718355 1.429867 2 6 0 1.306580 -1.364570 0.284161 3 6 0 1.298641 1.349914 0.307987 4 6 0 0.842182 0.679242 1.440781 5 1 0 0.360145 -1.283336 2.236817 6 1 0 0.335962 1.224698 2.251763 7 6 0 -0.283525 -0.709064 -1.026198 8 1 0 0.128238 -1.361201 -1.800644 9 6 0 -0.272665 0.699221 -1.030217 10 1 0 0.156500 1.338466 -1.805752 11 1 0 1.143204 2.436817 0.210285 12 1 0 1.163370 -2.451773 0.171226 13 6 0 2.404442 0.766279 -0.499637 14 1 0 2.373504 1.169994 -1.546408 15 1 0 3.373401 1.121390 -0.048680 16 6 0 2.397891 -0.756401 -0.529498 17 1 0 2.332820 -1.116876 -1.590652 18 1 0 3.376349 -1.137465 -0.123013 19 6 0 -1.476407 -1.132562 -0.240295 20 6 0 -1.457286 1.146740 -0.246050 21 8 0 -1.927271 2.231606 0.057190 22 8 0 -1.969125 -2.207832 0.060995 23 8 0 -2.154787 0.013304 0.219271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576281 0.8584539 0.6511352 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6390186472 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514797838443E-01 A.U. after 15 cycles Convg = 0.7597D-08 -V/T = 0.9989 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 -0.000759282 0.000349678 -0.000541846 2 6 0.000539197 -0.000270319 0.000960807 3 6 -0.001482124 -0.000329334 -0.000612378 4 6 0.000166499 0.000353554 -0.000339382 5 1 -0.000024473 0.000024152 -0.000048652 6 1 -0.000059677 0.000007561 0.000188065 7 6 -0.000136505 0.000237955 -0.000434788 8 1 0.000050467 0.000153103 -0.000014161 9 6 -0.000261220 -0.000474763 -0.000462906 10 1 -0.000096549 0.000003161 -0.000062031 11 1 -0.000045014 0.000017734 -0.000175220 12 1 0.000062558 0.000037131 -0.000061147 13 6 0.000961597 -0.000202477 0.000910678 14 1 0.000066507 -0.000012079 0.000028142 15 1 0.000135575 0.000049955 0.000154510 16 6 0.000386854 -0.000086541 -0.000178949 17 1 -0.000003719 -0.000098890 0.000076616 18 1 -0.000082388 0.000025680 -0.000024010 19 6 0.000292053 0.000163499 0.000069225 20 6 0.000099561 -0.000498743 0.000096548 21 8 0.000180215 -0.000117292 -0.000122085 22 8 -0.000073783 -0.000058736 0.000125983 23 8 0.000083650 0.000726012 0.000466979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482124 RMS 0.000369183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001569252 RMS 0.000187627 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 13 17 18 22 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 --- -0.09449 0.00113 0.00338 0.00700 0.00939 Eigenvalues --- 0.00980 0.01250 0.01465 0.01685 0.01883 Eigenvalues --- 0.02170 0.02451 0.02717 0.02907 0.03108 Eigenvalues --- 0.03357 0.03507 0.03641 0.03653 0.03755 Eigenvalues --- 0.03841 0.03946 0.04356 0.04399 0.05403 Eigenvalues --- 0.05916 0.06197 0.06468 0.06884 0.07312 Eigenvalues --- 0.07890 0.09489 0.09694 0.10067 0.10279 Eigenvalues --- 0.11509 0.13450 0.15125 0.16007 0.19438 Eigenvalues --- 0.20867 0.27536 0.29467 0.30531 0.31481 Eigenvalues --- 0.34380 0.36238 0.38832 0.39149 0.39879 Eigenvalues --- 0.39925 0.40122 0.40361 0.40627 0.40749 Eigenvalues --- 0.42772 0.44408 0.44633 0.48068 0.50329 Eigenvalues --- 0.68082 0.94453 0.95886 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 -0.61689 -0.60495 0.13940 0.12901 -0.11781 R7 D6 D73 D33 D46 1 0.11533 0.11349 -0.10460 -0.10251 0.09623 RFO step: Lambda0=1.201063951D-06 Lambda=-4.56210579D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01250559 RMS(Int)= 0.00007414 Iteration 2 RMS(Cart)= 0.00010096 RMS(Int)= 0.00001817 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63050 0.00096 0.00000 0.00183 0.00184 2.63233 R2 2.64121 -0.00007 0.00000 -0.00087 -0.00086 2.64035 R3 2.07994 0.00001 0.00000 -0.00006 -0.00006 2.07989 R4 4.08599 0.00024 0.00000 -0.00054 -0.00055 4.08544 R5 2.08322 0.00000 0.00000 -0.00008 -0.00008 2.08314 R6 2.81745 -0.00004 0.00000 -0.00076 -0.00076 2.81669 R7 2.63302 -0.00036 0.00000 -0.00032 -0.00032 2.63270 R8 4.08950 0.00019 0.00000 -0.00357 -0.00357 4.08593 R9 2.08304 0.00006 0.00000 0.00009 0.00009 2.08313 R10 2.81289 0.00157 0.00000 0.00352 0.00352 2.81640 R11 2.07996 -0.00002 0.00000 -0.00006 -0.00006 2.07990 R12 2.06542 -0.00001 0.00000 -0.00003 -0.00003 2.06539 R13 2.66136 -0.00029 0.00000 -0.00020 -0.00022 2.66115 R14 2.81561 -0.00043 0.00000 -0.00149 -0.00149 2.81412 R15 2.06514 -0.00007 0.00000 0.00020 0.00020 2.06535 R16 2.81469 -0.00045 0.00000 -0.00026 -0.00027 2.81442 R17 2.12094 0.00004 0.00000 0.00018 0.00018 2.12112 R18 2.12823 0.00009 0.00000 -0.00024 -0.00024 2.12799 R19 2.87803 -0.00002 0.00000 0.00015 0.00015 2.87818 R20 2.12140 -0.00001 0.00000 -0.00032 -0.00032 2.12109 R21 2.12778 -0.00002 0.00000 0.00023 0.00023 2.12802 R22 2.30651 0.00000 0.00000 0.00001 0.00001 2.30653 R23 2.66204 -0.00006 0.00000 0.00032 0.00033 2.66237 R24 2.30653 -0.00014 0.00000 -0.00001 -0.00001 2.30652 R25 2.66425 -0.00077 0.00000 -0.00148 -0.00147 2.66278 A1 2.06319 0.00000 0.00000 -0.00031 -0.00033 2.06286 A2 2.10725 0.00006 0.00000 0.00011 0.00012 2.10737 A3 2.09983 -0.00005 0.00000 0.00039 0.00039 2.10023 A4 1.68852 -0.00023 0.00000 0.00102 0.00102 1.68953 A5 2.09400 0.00005 0.00000 -0.00067 -0.00067 2.09333 A6 2.09359 0.00018 0.00000 -0.00067 -0.00069 2.09289 A7 1.71264 0.00002 0.00000 -0.00140 -0.00138 1.71126 A8 1.65479 0.00009 0.00000 0.00091 0.00089 1.65568 A9 2.02803 -0.00018 0.00000 0.00113 0.00115 2.02918 A10 1.69123 0.00003 0.00000 -0.00089 -0.00089 1.69034 A11 2.09496 -0.00017 0.00000 -0.00143 -0.00142 2.09353 A12 2.08950 0.00016 0.00000 0.00312 0.00310 2.09260 A13 1.71053 0.00001 0.00000 0.00049 0.00051 1.71104 A14 1.65690 -0.00014 0.00000 -0.00248 -0.00250 1.65440 A15 2.03005 0.00005 0.00000 -0.00055 -0.00053 2.02952 A16 2.06334 -0.00004 0.00000 -0.00005 -0.00008 2.06327 A17 2.09930 0.00005 0.00000 0.00070 0.00072 2.10002 A18 2.10734 -0.00001 0.00000 -0.00013 -0.00012 2.10722 A19 1.54226 -0.00004 0.00000 0.00398 0.00401 1.54627 A20 1.87466 0.00001 0.00000 0.00225 0.00219 1.87685 A21 1.75478 0.00004 0.00000 -0.00849 -0.00846 1.74632 A22 2.20398 0.00004 0.00000 -0.00233 -0.00234 2.20164 A23 2.10108 0.00002 0.00000 0.00244 0.00245 2.10352 A24 1.86701 -0.00007 0.00000 0.00061 0.00062 1.86763 A25 1.88021 0.00006 0.00000 -0.00189 -0.00195 1.87827 A26 1.54860 0.00003 0.00000 -0.00190 -0.00187 1.54673 A27 1.73309 -0.00004 0.00000 0.00998 0.01002 1.74311 A28 2.20183 -0.00005 0.00000 0.00033 0.00032 2.20215 A29 1.86796 0.00008 0.00000 -0.00042 -0.00042 1.86755 A30 2.10622 -0.00006 0.00000 -0.00258 -0.00259 2.10363 A31 1.92252 0.00012 0.00000 -0.00132 -0.00130 1.92122 A32 1.87368 0.00012 0.00000 0.00205 0.00208 1.87575 A33 1.98172 -0.00017 0.00000 -0.00006 -0.00014 1.98157 A34 1.85850 -0.00007 0.00000 -0.00073 -0.00074 1.85776 A35 1.91902 0.00000 0.00000 -0.00039 -0.00036 1.91865 A36 1.90372 0.00001 0.00000 0.00049 0.00051 1.90423 A37 1.98262 -0.00001 0.00000 -0.00052 -0.00061 1.98201 A38 1.92033 -0.00006 0.00000 0.00066 0.00069 1.92102 A39 1.87654 0.00004 0.00000 -0.00138 -0.00136 1.87518 A40 1.91753 0.00010 0.00000 0.00134 0.00136 1.91889 A41 1.90450 -0.00007 0.00000 -0.00064 -0.00060 1.90390 A42 1.85766 -0.00001 0.00000 0.00052 0.00051 1.85817 A43 2.35153 -0.00001 0.00000 0.00068 0.00068 2.35221 A44 1.90332 -0.00011 0.00000 -0.00063 -0.00064 1.90268 A45 2.02826 0.00012 0.00000 0.00000 0.00000 2.02826 A46 2.35195 0.00011 0.00000 0.00009 0.00009 2.35204 A47 1.90254 0.00001 0.00000 -0.00005 -0.00006 1.90248 A48 2.02869 -0.00011 0.00000 -0.00006 -0.00006 2.02863 A49 1.88391 0.00009 0.00000 0.00048 0.00048 1.88439 D1 -1.14852 -0.00007 0.00000 -0.00116 -0.00114 -1.14966 D2 -2.95402 0.00004 0.00000 0.00004 0.00004 -2.95398 D3 0.58870 -0.00006 0.00000 0.00039 0.00038 0.58908 D4 1.82160 -0.00003 0.00000 0.00009 0.00011 1.82171 D5 0.01610 0.00008 0.00000 0.00129 0.00129 0.01739 D6 -2.72437 -0.00001 0.00000 0.00163 0.00162 -2.72274 D7 -0.00795 0.00008 0.00000 0.00735 0.00735 -0.00060 D8 2.96105 0.00014 0.00000 0.01074 0.01074 2.97179 D9 -2.97883 0.00003 0.00000 0.00614 0.00614 -2.97269 D10 -0.00982 0.00009 0.00000 0.00952 0.00952 -0.00030 D11 -3.03274 -0.00005 0.00000 -0.01492 -0.01493 -3.04767 D12 1.02179 -0.00008 0.00000 -0.01439 -0.01439 1.00739 D13 -0.92751 -0.00003 0.00000 -0.01229 -0.01230 -0.93981 D14 -0.90908 -0.00005 0.00000 -0.01569 -0.01569 -0.92476 D15 -3.13774 -0.00008 0.00000 -0.01515 -0.01515 3.13030 D16 1.19615 -0.00003 0.00000 -0.01306 -0.01306 1.18310 D17 1.13921 -0.00021 0.00000 -0.01458 -0.01456 1.12465 D18 -1.08945 -0.00025 0.00000 -0.01404 -0.01403 -1.10348 D19 -3.03875 -0.00019 0.00000 -0.01195 -0.01193 -3.05068 D20 -0.54556 0.00016 0.00000 -0.01679 -0.01680 -0.56236 D21 -2.70341 0.00008 0.00000 -0.01868 -0.01867 -2.72208 D22 1.56354 0.00010 0.00000 -0.01888 -0.01888 1.54466 D23 1.21085 -0.00002 0.00000 -0.01518 -0.01520 1.19565 D24 -0.94700 -0.00010 0.00000 -0.01707 -0.01708 -0.96407 D25 -2.96323 -0.00008 0.00000 -0.01727 -0.01729 -2.98052 D26 2.98253 0.00002 0.00000 -0.01607 -0.01609 2.96644 D27 0.82468 -0.00006 0.00000 -0.01796 -0.01796 0.80672 D28 -1.19156 -0.00004 0.00000 -0.01817 -0.01817 -1.20973 D29 1.14959 -0.00001 0.00000 -0.00103 -0.00105 1.14853 D30 -1.81859 -0.00007 0.00000 -0.00452 -0.00454 -1.82313 D31 2.95454 -0.00003 0.00000 -0.00137 -0.00138 2.95316 D32 -0.01364 -0.00009 0.00000 -0.00486 -0.00486 -0.01850 D33 -0.59085 0.00011 0.00000 0.00173 0.00174 -0.58911 D34 2.72416 0.00004 0.00000 -0.00176 -0.00175 2.72241 D35 -0.98504 -0.00019 0.00000 -0.01486 -0.01486 -0.99990 D36 3.06819 -0.00016 0.00000 -0.01406 -0.01405 3.05413 D37 0.95814 -0.00011 0.00000 -0.01182 -0.01182 0.94633 D38 -3.10988 -0.00002 0.00000 -0.01328 -0.01329 -3.12316 D39 0.94336 0.00001 0.00000 -0.01248 -0.01248 0.93087 D40 -1.16669 0.00006 0.00000 -0.01024 -0.01025 -1.17693 D41 1.12289 -0.00005 0.00000 -0.01230 -0.01232 1.11057 D42 -1.10707 -0.00002 0.00000 -0.01150 -0.01152 -1.11858 D43 3.06607 0.00003 0.00000 -0.00926 -0.00928 3.05680 D44 2.74361 -0.00006 0.00000 -0.01978 -0.01979 2.72382 D45 -1.52279 -0.00002 0.00000 -0.02019 -0.02020 -1.54299 D46 0.58278 -0.00003 0.00000 -0.01820 -0.01821 0.56457 D47 0.98356 -0.00004 0.00000 -0.01787 -0.01786 0.96570 D48 3.00034 0.00001 0.00000 -0.01829 -0.01827 2.98207 D49 -1.17728 -0.00001 0.00000 -0.01630 -0.01628 -1.19355 D50 -0.78722 0.00002 0.00000 -0.01703 -0.01703 -0.80425 D51 1.22957 0.00006 0.00000 -0.01745 -0.01744 1.21213 D52 -2.94805 0.00005 0.00000 -0.01546 -0.01545 -2.96350 D53 -0.02073 -0.00008 0.00000 0.01668 0.01669 -0.00404 D54 1.75627 -0.00002 0.00000 0.01279 0.01277 1.76904 D55 -1.87044 -0.00009 0.00000 0.00638 0.00637 -1.86407 D56 -1.78582 -0.00006 0.00000 0.01068 0.01070 -1.77512 D57 -0.00883 0.00000 0.00000 0.00678 0.00678 -0.00204 D58 2.64765 -0.00007 0.00000 0.00037 0.00038 2.64804 D59 1.85075 -0.00006 0.00000 0.00830 0.00831 1.85906 D60 -2.65544 0.00000 0.00000 0.00440 0.00440 -2.65105 D61 0.00104 -0.00007 0.00000 -0.00200 -0.00200 -0.00097 D62 -1.20692 0.00008 0.00000 0.00450 0.00447 -1.20245 D63 1.94922 0.00005 0.00000 0.00025 0.00021 1.94943 D64 0.43941 0.00007 0.00000 0.00465 0.00466 0.44407 D65 -2.68764 0.00004 0.00000 0.00040 0.00040 -2.68724 D66 3.12107 0.00008 0.00000 0.00528 0.00529 3.12636 D67 -0.00598 0.00004 0.00000 0.00102 0.00103 -0.00495 D68 1.19826 0.00005 0.00000 0.00569 0.00571 1.20397 D69 -1.94865 0.00000 0.00000 0.00059 0.00062 -1.94802 D70 -3.13206 0.00012 0.00000 0.00746 0.00745 -3.12461 D71 0.00422 0.00007 0.00000 0.00237 0.00236 0.00658 D72 -0.44358 0.00006 0.00000 0.00241 0.00241 -0.44118 D73 2.69269 0.00001 0.00000 -0.00269 -0.00268 2.69002 D74 -0.02586 0.00004 0.00000 0.02422 0.02421 -0.00164 D75 2.13351 0.00004 0.00000 0.02574 0.02572 2.15924 D76 -2.11918 0.00005 0.00000 0.02677 0.02676 -2.09241 D77 -2.18859 0.00001 0.00000 0.02630 0.02631 -2.16229 D78 -0.02922 0.00001 0.00000 0.02782 0.02782 -0.00141 D79 2.00127 0.00002 0.00000 0.02884 0.02886 2.03013 D80 2.06269 0.00009 0.00000 0.02712 0.02711 2.08981 D81 -2.06112 0.00008 0.00000 0.02864 0.02862 -2.03250 D82 -0.03063 0.00009 0.00000 0.02966 0.02966 -0.00096 D83 0.00861 0.00000 0.00000 0.00047 0.00046 0.00907 D84 -3.12146 -0.00002 0.00000 -0.00291 -0.00292 -3.12438 D85 -0.00796 -0.00005 0.00000 -0.00172 -0.00171 -0.00967 D86 3.12942 -0.00008 0.00000 -0.00575 -0.00574 3.12369 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.049781 0.001800 NO RMS Displacement 0.012506 0.001200 NO Predicted change in Energy=-2.260747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031418 0.754740 -0.186615 2 6 0 -0.709543 0.550005 0.202096 3 6 0 -1.654290 3.093911 0.159555 4 6 0 -2.517632 2.064435 -0.208861 5 1 0 -2.624339 -0.065724 -0.618665 6 1 0 -3.497331 2.285884 -0.658916 7 6 0 0.209629 1.558828 -1.474599 8 1 0 1.184344 1.236548 -1.099604 9 6 0 -0.277507 2.879967 -1.493843 10 1 0 0.250050 3.767326 -1.134979 11 1 0 -1.943011 4.143333 -0.015140 12 1 0 -0.241904 -0.438462 0.062711 13 6 0 -0.624033 2.859099 1.210583 14 1 0 0.225812 3.581570 1.085347 15 1 0 -1.096802 3.092519 2.205602 16 6 0 -0.092988 1.431796 1.233590 17 1 0 1.023509 1.436788 1.118453 18 1 0 -0.308014 0.975108 2.240215 19 6 0 -0.443289 0.837372 -2.601904 20 6 0 -1.230828 2.976050 -2.634039 21 8 0 -1.913783 3.868440 -3.110460 22 8 0 -0.380685 -0.297164 -3.047637 23 8 0 -1.309951 1.722590 -3.272860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392970 0.000000 3 C 2.394531 2.714003 0.000000 4 C 1.397212 2.394070 1.393166 0.000000 5 H 1.100629 2.172375 3.395573 2.171843 0.000000 6 H 2.171722 3.395053 2.172465 1.100636 2.508744 7 C 2.706982 2.161922 2.915670 3.048882 3.376857 8 H 3.377397 2.398452 3.618442 3.896595 4.053798 9 C 3.049859 2.914033 2.162181 2.708216 3.866607 10 H 3.896173 3.613826 2.399128 3.378994 4.818813 11 H 3.394081 3.805344 1.102346 2.165534 4.306346 12 H 2.165238 1.102353 3.805506 3.393698 2.505834 13 C 2.891577 2.521165 1.490377 2.496403 3.987726 14 H 3.834572 3.293237 2.151670 3.391631 4.932522 15 H 3.472956 3.260121 2.120638 2.984183 4.503816 16 C 2.496576 1.490528 2.520682 2.891331 3.475794 17 H 3.391309 2.151643 3.291831 3.833456 4.310675 18 H 2.984659 2.120346 3.260511 3.473762 3.823858 19 C 2.891817 2.831235 3.766185 3.396357 3.083148 20 C 3.400743 3.768434 2.827964 2.892819 3.905893 21 O 4.272919 4.840995 3.370494 3.469632 4.710794 22 O 3.466536 3.374405 4.838134 4.266421 3.314733 23 O 3.313934 3.716284 3.712218 3.311109 3.459832 6 7 8 9 10 6 H 0.000000 7 C 3.864648 0.000000 8 H 4.818028 1.092958 0.000000 9 C 3.378950 1.408219 2.234561 0.000000 10 H 4.057606 2.234824 2.697961 1.092934 0.000000 11 H 2.506088 3.666544 4.405203 2.560578 2.490971 12 H 4.305882 2.560541 2.488135 3.665529 4.400583 13 C 3.475550 3.097725 3.352591 2.726616 2.662810 14 H 4.310806 3.262678 3.345433 2.719889 2.228214 15 H 3.823437 4.195575 4.424098 3.795038 3.664540 16 C 3.987555 2.728003 2.667113 3.093563 3.344023 17 H 4.931329 2.720518 2.232878 3.255687 3.332807 18 H 4.504980 3.795857 3.667407 4.191970 4.415864 19 C 3.898790 1.489166 2.250653 2.329695 3.349211 20 C 3.084555 2.329750 3.348644 1.489329 2.250844 21 O 3.319966 3.538252 4.535283 2.503583 2.931710 22 O 4.700171 2.503523 2.931965 3.538232 4.536096 23 O 3.454654 2.360017 3.343768 2.360162 3.344410 11 12 13 14 15 11 H 0.000000 12 H 4.888014 0.000000 13 C 2.211641 3.512484 0.000000 14 H 2.496085 4.174350 1.122446 0.000000 15 H 2.598456 4.217898 1.126081 1.800958 0.000000 16 C 3.512028 2.211560 1.523067 2.178334 2.170358 17 H 4.172608 2.496483 2.178497 2.288560 2.901561 18 H 4.218708 2.596936 2.170123 2.900403 2.259826 19 C 4.457566 2.961163 4.319156 4.644797 5.350223 20 C 2.954385 4.461987 3.893969 4.040085 4.842898 21 O 3.107640 5.604784 4.620999 4.718575 5.434154 22 O 5.599546 3.116647 5.306001 5.700348 6.292798 23 O 4.107737 4.115447 4.675831 4.980797 5.651167 16 17 18 19 20 16 C 0.000000 17 H 1.122430 0.000000 18 H 1.126097 1.801237 0.000000 19 C 3.897058 4.043743 4.845967 0.000000 20 C 4.317170 4.640319 5.349179 2.279296 0.000000 21 O 5.303140 5.694236 6.291231 3.407103 1.220559 22 O 4.626119 4.725956 5.439241 1.220561 3.407013 23 O 4.676927 4.980999 5.653018 1.408863 1.409082 21 22 23 21 O 0.000000 22 O 4.439211 0.000000 23 O 2.235097 2.234652 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 0.847347 -0.703373 1.434643 2 6 0 1.304091 -1.357885 0.292993 3 6 0 1.301040 1.356106 0.300407 4 6 0 0.845443 0.693833 1.438273 5 1 0 0.351650 -1.262014 2.243090 6 1 0 0.347925 1.246719 2.249564 7 6 0 -0.278123 -0.704141 -1.027281 8 1 0 0.140494 -1.348809 -1.804274 9 6 0 -0.276662 0.704077 -1.026521 10 1 0 0.144712 1.349147 -1.801656 11 1 0 1.148855 2.443112 0.198312 12 1 0 1.155551 -2.444880 0.185476 13 6 0 2.400543 0.764360 -0.513322 14 1 0 2.351519 1.150505 -1.566115 15 1 0 3.374476 1.132049 -0.083999 16 6 0 2.401452 -0.758698 -0.518455 17 1 0 2.351406 -1.138042 -1.573653 18 1 0 3.376362 -1.127761 -0.092500 19 6 0 -1.467244 -1.138909 -0.243327 20 6 0 -1.465800 1.140387 -0.243140 21 8 0 -1.947628 2.220694 0.057764 22 8 0 -1.950258 -2.218517 0.058193 23 8 0 -2.154048 0.001001 0.219059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576048 0.8584401 0.6512271 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6483219710 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515035688043E-01 A.U. after 14 cycles Convg = 0.5773D-08 -V/T = 0.9989 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 -0.000118083 0.000135099 -0.000130346 2 6 0.000082286 -0.000169233 0.000104146 3 6 -0.000168376 -0.000032395 -0.000004927 4 6 -0.000001841 0.000035859 -0.000070011 5 1 -0.000002554 -0.000002586 0.000013929 6 1 0.000000184 0.000012500 0.000012796 7 6 0.000103281 -0.000246703 0.000220779 8 1 0.000011970 -0.000007095 -0.000032568 9 6 -0.000299936 0.000286323 -0.000091667 10 1 0.000038018 -0.000009624 -0.000076939 11 1 0.000022872 0.000029227 0.000004547 12 1 0.000063718 -0.000002893 -0.000004639 13 6 0.000154884 -0.000060176 0.000030136 14 1 0.000001028 0.000011442 0.000044143 15 1 0.000000843 -0.000031788 0.000006957 16 6 0.000011101 0.000035647 0.000002066 17 1 -0.000002804 0.000007549 0.000037686 18 1 0.000028010 0.000026259 0.000016694 19 6 0.000031903 -0.000023255 -0.000070238 20 6 0.000116636 -0.000063554 -0.000001747 21 8 -0.000009012 -0.000044486 0.000004035 22 8 0.000017958 -0.000037882 0.000011078 23 8 -0.000082087 0.000151764 -0.000025909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299936 RMS 0.000088566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000242412 RMS 0.000039089 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 13 17 18 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09443 0.00112 0.00340 0.00706 0.00934 Eigenvalues --- 0.00962 0.01236 0.01464 0.01681 0.01885 Eigenvalues --- 0.02163 0.02453 0.02717 0.02897 0.03100 Eigenvalues --- 0.03356 0.03506 0.03637 0.03661 0.03756 Eigenvalues --- 0.03827 0.03947 0.04378 0.04401 0.05400 Eigenvalues --- 0.05918 0.06162 0.06470 0.06849 0.07306 Eigenvalues --- 0.07901 0.09493 0.09698 0.10070 0.10296 Eigenvalues --- 0.11516 0.13467 0.15127 0.16064 0.19449 Eigenvalues --- 0.20868 0.27537 0.29480 0.30557 0.31533 Eigenvalues --- 0.34406 0.36246 0.38858 0.39155 0.39880 Eigenvalues --- 0.39927 0.40123 0.40363 0.40628 0.40751 Eigenvalues --- 0.42781 0.44420 0.44651 0.48081 0.50387 Eigenvalues --- 0.68128 0.94451 0.95887 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 -0.61725 -0.60472 0.13972 0.12892 -0.11814 R7 D6 D73 D33 D3 1 0.11465 0.11315 -0.10372 -0.10245 0.09574 RFO step: Lambda0=1.855655739D-08 Lambda=-2.97402316D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00307179 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63233 0.00018 0.00000 0.00043 0.00043 2.63276 R2 2.64035 0.00000 0.00000 0.00000 0.00000 2.64034 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08544 -0.00002 0.00000 0.00080 0.00080 4.08624 R5 2.08314 0.00003 0.00000 0.00000 0.00000 2.08314 R6 2.81669 0.00008 0.00000 0.00001 0.00001 2.81670 R7 2.63270 -0.00004 0.00000 -0.00017 -0.00017 2.63253 R8 4.08593 0.00003 0.00000 0.00014 0.00014 4.08607 R9 2.08313 0.00002 0.00000 0.00001 0.00001 2.08314 R10 2.81640 0.00019 0.00000 0.00051 0.00051 2.81691 R11 2.07990 0.00000 0.00000 0.00001 0.00001 2.07991 R12 2.06539 0.00000 0.00000 -0.00002 -0.00002 2.06537 R13 2.66115 0.00024 0.00000 0.00090 0.00090 2.66205 R14 2.81412 0.00006 0.00000 0.00022 0.00022 2.81434 R15 2.06535 -0.00001 0.00000 0.00005 0.00005 2.06540 R16 2.81442 -0.00007 0.00000 -0.00045 -0.00045 2.81397 R17 2.12112 0.00000 0.00000 -0.00003 -0.00003 2.12109 R18 2.12799 0.00000 0.00000 0.00004 0.00004 2.12802 R19 2.87818 -0.00001 0.00000 -0.00023 -0.00023 2.87795 R20 2.12109 -0.00001 0.00000 -0.00001 -0.00001 2.12107 R21 2.12802 0.00000 0.00000 0.00004 0.00004 2.12806 R22 2.30653 0.00003 0.00000 0.00003 0.00003 2.30656 R23 2.66237 0.00012 0.00000 0.00051 0.00051 2.66288 R24 2.30652 -0.00003 0.00000 0.00005 0.00005 2.30657 R25 2.66278 -0.00005 0.00000 -0.00052 -0.00052 2.66226 A1 2.06286 0.00003 0.00000 0.00040 0.00040 2.06326 A2 2.10737 -0.00001 0.00000 -0.00024 -0.00024 2.10713 A3 2.10023 -0.00001 0.00000 -0.00011 -0.00011 2.10011 A4 1.68953 -0.00006 0.00000 -0.00047 -0.00047 1.68906 A5 2.09333 0.00004 0.00000 0.00069 0.00069 2.09402 A6 2.09289 -0.00002 0.00000 -0.00058 -0.00058 2.09232 A7 1.71126 -0.00001 0.00000 -0.00011 -0.00011 1.71115 A8 1.65568 0.00004 0.00000 -0.00002 -0.00002 1.65566 A9 2.02918 -0.00001 0.00000 0.00011 0.00011 2.02930 A10 1.69034 -0.00002 0.00000 -0.00175 -0.00175 1.68859 A11 2.09353 -0.00001 0.00000 0.00041 0.00041 2.09394 A12 2.09260 0.00000 0.00000 0.00022 0.00022 2.09283 A13 1.71104 -0.00001 0.00000 0.00003 0.00003 1.71108 A14 1.65440 0.00002 0.00000 0.00133 0.00133 1.65573 A15 2.02952 0.00001 0.00000 -0.00046 -0.00046 2.02906 A16 2.06327 0.00000 0.00000 0.00004 0.00004 2.06331 A17 2.10002 0.00002 0.00000 0.00011 0.00011 2.10013 A18 2.10722 -0.00002 0.00000 -0.00018 -0.00018 2.10703 A19 1.54627 -0.00002 0.00000 0.00040 0.00040 1.54667 A20 1.87685 0.00001 0.00000 0.00081 0.00080 1.87766 A21 1.74632 0.00005 0.00000 -0.00059 -0.00059 1.74573 A22 2.20164 0.00003 0.00000 -0.00017 -0.00017 2.20147 A23 2.10352 0.00001 0.00000 0.00015 0.00015 2.10367 A24 1.86763 -0.00006 0.00000 -0.00031 -0.00031 1.86733 A25 1.87827 -0.00004 0.00000 -0.00080 -0.00081 1.87746 A26 1.54673 0.00003 0.00000 -0.00018 -0.00018 1.54655 A27 1.74311 0.00004 0.00000 0.00306 0.00307 1.74617 A28 2.20215 -0.00003 0.00000 -0.00081 -0.00080 2.20134 A29 1.86755 0.00001 0.00000 0.00000 0.00000 1.86754 A30 2.10363 0.00000 0.00000 -0.00009 -0.00009 2.10353 A31 1.92122 0.00001 0.00000 0.00025 0.00025 1.92147 A32 1.87575 0.00000 0.00000 -0.00031 -0.00031 1.87545 A33 1.98157 0.00003 0.00000 0.00028 0.00028 1.98186 A34 1.85776 0.00000 0.00000 -0.00007 -0.00007 1.85769 A35 1.91865 0.00000 0.00000 0.00036 0.00036 1.91901 A36 1.90423 -0.00003 0.00000 -0.00057 -0.00056 1.90366 A37 1.98201 -0.00001 0.00000 0.00017 0.00017 1.98218 A38 1.92102 0.00002 0.00000 0.00038 0.00038 1.92139 A39 1.87518 0.00003 0.00000 0.00017 0.00017 1.87535 A40 1.91889 0.00000 0.00000 -0.00009 -0.00009 1.91880 A41 1.90390 -0.00002 0.00000 -0.00032 -0.00031 1.90358 A42 1.85817 -0.00002 0.00000 -0.00035 -0.00035 1.85782 A43 2.35221 -0.00002 0.00000 -0.00026 -0.00026 2.35195 A44 1.90268 -0.00002 0.00000 -0.00004 -0.00004 1.90264 A45 2.02826 0.00004 0.00000 0.00030 0.00030 2.02855 A46 2.35204 0.00001 0.00000 0.00012 0.00012 2.35215 A47 1.90248 0.00005 0.00000 0.00036 0.00036 1.90284 A48 2.02863 -0.00006 0.00000 -0.00047 -0.00047 2.02816 A49 1.88439 0.00003 0.00000 0.00000 0.00000 1.88439 D1 -1.14966 -0.00004 0.00000 0.00024 0.00024 -1.14941 D2 -2.95398 0.00000 0.00000 0.00048 0.00048 -2.95349 D3 0.58908 -0.00003 0.00000 -0.00019 -0.00019 0.58889 D4 1.82171 -0.00001 0.00000 0.00052 0.00052 1.82223 D5 0.01739 0.00003 0.00000 0.00076 0.00076 0.01815 D6 -2.72274 0.00000 0.00000 0.00009 0.00009 -2.72265 D7 -0.00060 0.00001 0.00000 0.00048 0.00048 -0.00012 D8 2.97179 0.00003 0.00000 0.00023 0.00023 2.97202 D9 -2.97269 -0.00002 0.00000 0.00021 0.00021 -2.97248 D10 -0.00030 0.00000 0.00000 -0.00003 -0.00003 -0.00033 D11 -3.04767 -0.00001 0.00000 -0.00451 -0.00451 -3.05218 D12 1.00739 -0.00004 0.00000 -0.00465 -0.00465 1.00274 D13 -0.93981 0.00000 0.00000 -0.00433 -0.00433 -0.94413 D14 -0.92476 0.00002 0.00000 -0.00393 -0.00393 -0.92869 D15 3.13030 -0.00001 0.00000 -0.00407 -0.00407 3.12622 D16 1.18310 0.00003 0.00000 -0.00375 -0.00375 1.17935 D17 1.12465 0.00001 0.00000 -0.00384 -0.00384 1.12081 D18 -1.10348 -0.00001 0.00000 -0.00398 -0.00398 -1.10746 D19 -3.05068 0.00003 0.00000 -0.00365 -0.00365 -3.05433 D20 -0.56236 0.00004 0.00000 -0.00153 -0.00153 -0.56389 D21 -2.72208 0.00004 0.00000 -0.00183 -0.00183 -2.72390 D22 1.54466 0.00003 0.00000 -0.00170 -0.00170 1.54296 D23 1.19565 -0.00001 0.00000 -0.00221 -0.00221 1.19344 D24 -0.96407 -0.00002 0.00000 -0.00250 -0.00250 -0.96658 D25 -2.98052 -0.00002 0.00000 -0.00238 -0.00238 -2.98290 D26 2.96644 0.00000 0.00000 -0.00232 -0.00232 2.96412 D27 0.80672 -0.00001 0.00000 -0.00261 -0.00261 0.80410 D28 -1.20973 -0.00001 0.00000 -0.00249 -0.00249 -1.21222 D29 1.14853 0.00004 0.00000 0.00152 0.00152 1.15005 D30 -1.82313 0.00002 0.00000 0.00174 0.00173 -1.82139 D31 2.95316 0.00002 0.00000 0.00058 0.00058 2.95374 D32 -0.01850 -0.00001 0.00000 0.00079 0.00079 -0.01771 D33 -0.58911 0.00003 0.00000 0.00096 0.00096 -0.58815 D34 2.72241 0.00001 0.00000 0.00118 0.00118 2.72359 D35 -0.99990 -0.00005 0.00000 -0.00518 -0.00517 -1.00508 D36 3.05413 -0.00003 0.00000 -0.00407 -0.00407 3.05006 D37 0.94633 -0.00004 0.00000 -0.00417 -0.00417 0.94215 D38 -3.12316 -0.00004 0.00000 -0.00518 -0.00518 -3.12835 D39 0.93087 -0.00001 0.00000 -0.00408 -0.00408 0.92679 D40 -1.17693 -0.00002 0.00000 -0.00418 -0.00418 -1.18112 D41 1.11057 -0.00005 0.00000 -0.00499 -0.00499 1.10558 D42 -1.11858 -0.00002 0.00000 -0.00388 -0.00388 -1.12247 D43 3.05680 -0.00004 0.00000 -0.00399 -0.00399 3.05281 D44 2.72382 0.00000 0.00000 -0.00178 -0.00178 2.72203 D45 -1.54299 0.00001 0.00000 -0.00190 -0.00190 -1.54489 D46 0.56457 -0.00002 0.00000 -0.00265 -0.00265 0.56192 D47 0.96570 0.00002 0.00000 -0.00059 -0.00058 0.96511 D48 2.98207 0.00002 0.00000 -0.00070 -0.00070 2.98137 D49 -1.19355 -0.00001 0.00000 -0.00145 -0.00145 -1.19500 D50 -0.80425 0.00001 0.00000 -0.00123 -0.00123 -0.80548 D51 1.21213 0.00002 0.00000 -0.00134 -0.00134 1.21078 D52 -2.96350 -0.00001 0.00000 -0.00209 -0.00209 -2.96559 D53 -0.00404 0.00000 0.00000 0.00530 0.00530 0.00126 D54 1.76904 0.00000 0.00000 0.00403 0.00403 1.77307 D55 -1.86407 -0.00003 0.00000 0.00218 0.00218 -1.86189 D56 -1.77512 0.00000 0.00000 0.00420 0.00420 -1.77092 D57 -0.00204 0.00000 0.00000 0.00293 0.00293 0.00089 D58 2.64804 -0.00003 0.00000 0.00108 0.00108 2.64912 D59 1.85906 0.00004 0.00000 0.00484 0.00484 1.86390 D60 -2.65105 0.00004 0.00000 0.00357 0.00357 -2.64748 D61 -0.00097 0.00001 0.00000 0.00172 0.00172 0.00075 D62 -1.20245 0.00001 0.00000 -0.00098 -0.00098 -1.20343 D63 1.94943 0.00000 0.00000 -0.00079 -0.00080 1.94863 D64 0.44407 0.00002 0.00000 -0.00083 -0.00083 0.44324 D65 -2.68724 0.00002 0.00000 -0.00065 -0.00065 -2.68789 D66 3.12636 -0.00001 0.00000 -0.00153 -0.00152 3.12484 D67 -0.00495 -0.00001 0.00000 -0.00134 -0.00134 -0.00629 D68 1.20397 0.00002 0.00000 -0.00235 -0.00235 1.20162 D69 -1.94802 0.00002 0.00000 -0.00191 -0.00191 -1.94993 D70 -3.12461 -0.00001 0.00000 -0.00200 -0.00200 -3.12661 D71 0.00658 0.00000 0.00000 -0.00156 -0.00156 0.00502 D72 -0.44118 -0.00004 0.00000 -0.00397 -0.00397 -0.44514 D73 2.69002 -0.00004 0.00000 -0.00353 -0.00353 2.68649 D74 -0.00164 0.00001 0.00000 0.00290 0.00290 0.00126 D75 2.15924 0.00003 0.00000 0.00345 0.00345 2.16269 D76 -2.09241 0.00000 0.00000 0.00280 0.00279 -2.08962 D77 -2.16229 -0.00002 0.00000 0.00210 0.00210 -2.16019 D78 -0.00141 0.00000 0.00000 0.00265 0.00265 0.00124 D79 2.03013 -0.00003 0.00000 0.00199 0.00199 2.03212 D80 2.08981 0.00000 0.00000 0.00230 0.00230 2.09211 D81 -2.03250 0.00002 0.00000 0.00285 0.00285 -2.02965 D82 -0.00096 -0.00001 0.00000 0.00219 0.00219 0.00123 D83 0.00907 0.00001 0.00000 0.00036 0.00036 0.00943 D84 -3.12438 0.00001 0.00000 0.00051 0.00051 -3.12388 D85 -0.00967 -0.00001 0.00000 0.00071 0.00071 -0.00896 D86 3.12369 0.00000 0.00000 0.00106 0.00107 3.12475 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.014463 0.001800 NO RMS Displacement 0.003072 0.001200 NO Predicted change in Energy=-1.477552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032281 0.756669 -0.187394 2 6 0 -0.710555 0.549694 0.201448 3 6 0 -1.653184 3.095073 0.161449 4 6 0 -2.517365 2.066807 -0.208033 5 1 0 -2.625970 -0.062662 -0.620541 6 1 0 -3.496818 2.289785 -0.657879 7 6 0 0.209581 1.560683 -1.473958 8 1 0 1.184549 1.241194 -1.097261 9 6 0 -0.280584 2.881174 -1.495528 10 1 0 0.246293 3.770007 -1.139243 11 1 0 -1.940908 4.145096 -0.011312 12 1 0 -0.243309 -0.438753 0.060631 13 6 0 -0.621891 2.858095 1.211354 14 1 0 0.229129 3.579072 1.085610 15 1 0 -1.093356 3.092128 2.206871 16 6 0 -0.093855 1.429807 1.234293 17 1 0 1.022870 1.432711 1.121372 18 1 0 -0.311356 0.973297 2.240494 19 6 0 -0.439909 0.836928 -2.601924 20 6 0 -1.233648 2.973276 -2.635955 21 8 0 -1.919780 3.862877 -3.113094 22 8 0 -0.373031 -0.297568 -3.047188 23 8 0 -1.308628 1.719568 -3.274182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393196 0.000000 3 C 2.394481 2.714609 0.000000 4 C 1.397210 2.394550 1.393075 0.000000 5 H 1.100630 2.172431 3.395454 2.171773 0.000000 6 H 2.171790 3.395529 2.172274 1.100640 2.508740 7 C 2.706959 2.162344 2.915270 3.048764 3.376968 8 H 3.377960 2.399216 3.615791 3.895707 4.055534 9 C 3.048471 2.915544 2.162257 2.706294 3.864273 10 H 3.895911 3.617102 2.399030 3.377255 4.817499 11 H 3.394229 3.806041 1.102351 2.165707 4.306471 12 H 2.165864 1.102351 3.806027 3.394311 2.506494 13 C 2.891658 2.521208 1.490646 2.496722 3.987856 14 H 3.834119 3.292701 2.152076 3.391709 4.932014 15 H 3.473967 3.260709 2.120653 2.985104 4.505092 16 C 2.496358 1.490532 2.521034 2.891276 3.475554 17 H 3.391731 2.151915 3.293351 3.834405 4.310966 18 H 2.983814 2.120497 3.259580 3.472395 3.823109 19 C 2.893449 2.831015 3.769282 3.399874 3.084478 20 C 3.398031 3.768054 2.831310 2.892131 3.900945 21 O 4.268595 4.839999 3.373904 3.467326 4.703337 22 O 3.470295 3.374228 4.841917 4.271913 3.319568 23 O 3.313474 3.715683 3.716758 3.314044 3.457390 6 7 8 9 10 6 H 0.000000 7 C 3.864578 0.000000 8 H 4.817447 1.092949 0.000000 9 C 3.375731 1.408695 2.234897 0.000000 10 H 4.053844 2.234837 2.697588 1.092961 0.000000 11 H 2.506209 3.666486 4.402318 2.560678 2.489330 12 H 4.306564 2.560823 2.490324 3.666733 4.403756 13 C 3.475948 3.096050 3.347730 2.728412 2.666577 14 H 4.310997 3.259703 3.338177 2.721974 2.233096 15 H 3.824549 4.194218 4.419513 3.796427 3.667514 16 C 3.987485 2.728337 2.665715 3.097298 3.350509 17 H 4.932330 2.722784 2.232745 3.262698 3.343112 18 H 4.503429 3.796518 3.667439 4.195092 4.422124 19 C 3.903178 1.489283 2.250845 2.329901 3.348621 20 C 3.082513 2.329928 3.348934 1.489090 2.250590 21 O 3.315079 3.538508 4.535820 2.503443 2.931994 22 O 4.707573 2.503515 2.931904 3.538446 4.535305 23 O 3.458087 2.360298 3.344212 2.360045 3.343658 11 12 13 14 15 11 H 0.000000 12 H 4.888628 0.000000 13 C 2.211580 3.512364 0.000000 14 H 2.496534 4.173332 1.122432 0.000000 15 H 2.597580 4.218536 1.126101 1.800919 0.000000 16 C 3.512254 2.211637 1.522943 2.178478 2.169843 17 H 4.174204 2.496149 2.178315 2.288704 2.900066 18 H 4.217390 2.598138 2.169799 2.901025 2.258782 19 C 4.461865 2.958920 4.319644 4.643799 5.351395 20 C 2.960090 4.460302 3.897346 4.044348 4.846316 21 O 3.114666 5.602420 4.625468 4.725195 5.438663 22 O 5.604645 3.113727 5.306159 5.698329 6.293969 23 O 4.114521 4.112691 4.678449 4.982995 5.654397 16 17 18 19 20 16 C 0.000000 17 H 1.122423 0.000000 18 H 1.126121 1.801015 0.000000 19 C 3.897155 4.044454 4.846042 0.000000 20 C 4.319751 4.645720 5.350728 2.279290 0.000000 21 O 5.305997 5.700490 6.292663 3.407005 1.220585 22 O 4.625240 4.724330 5.438610 1.220580 3.407080 23 O 4.678245 4.983880 5.653593 1.409134 1.408808 21 22 23 21 O 0.000000 22 O 4.439153 0.000000 23 O 2.234554 2.235107 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 0.846270 -0.696972 1.436844 2 6 0 1.302629 -1.357326 0.298133 3 6 0 1.304317 1.357281 0.295012 4 6 0 0.847093 0.700237 1.435142 5 1 0 0.349013 -1.251448 2.247200 6 1 0 0.350222 1.257289 2.243981 7 6 0 -0.277596 -0.704725 -1.025776 8 1 0 0.142402 -1.349552 -1.801879 9 6 0 -0.277604 0.703970 -1.026375 10 1 0 0.141740 1.348035 -1.803481 11 1 0 1.154958 2.444272 0.188608 12 1 0 1.151833 -2.444353 0.194161 13 6 0 2.402283 0.759881 -0.517150 14 1 0 2.353114 1.141072 -1.571725 15 1 0 3.377060 1.128252 -0.090281 16 6 0 2.401777 -0.763061 -0.514523 17 1 0 2.353654 -1.147629 -1.567909 18 1 0 3.375827 -1.130524 -0.085167 19 6 0 -1.467635 -1.139572 -0.243036 20 6 0 -1.466827 1.139719 -0.243266 21 8 0 -1.948871 2.219794 0.058230 22 8 0 -1.950757 -2.219359 0.057740 23 8 0 -2.155130 0.000565 0.218587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578215 0.8579025 0.6508243 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6054313698 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515044625781E-01 A.U. after 13 cycles Convg = 0.3672D-08 -V/T = 0.9989 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 0.000056205 0.000000972 -0.000059453 2 6 -0.000104799 0.000086576 -0.000019388 3 6 0.000109104 0.000010438 0.000044866 4 6 0.000003810 -0.000065816 -0.000055518 5 1 -0.000001538 -0.000001087 0.000007560 6 1 -0.000012499 -0.000007922 0.000023165 7 6 -0.000129654 0.000073178 0.000021699 8 1 -0.000013638 -0.000001496 -0.000040513 9 6 0.000076425 -0.000108771 0.000197886 10 1 -0.000013667 -0.000005942 -0.000016678 11 1 0.000003778 0.000005623 -0.000007285 12 1 0.000004238 0.000010278 -0.000006507 13 6 -0.000064938 0.000012313 -0.000078931 14 1 -0.000013609 -0.000008325 -0.000022212 15 1 -0.000005333 0.000012819 0.000004597 16 6 0.000074821 -0.000005055 0.000003561 17 1 0.000001855 -0.000009745 -0.000004892 18 1 0.000015001 -0.000014139 0.000002575 19 6 0.000004328 0.000062811 0.000004478 20 6 -0.000040941 0.000071676 -0.000036794 21 8 0.000004550 0.000042995 0.000010389 22 8 -0.000040389 0.000075747 0.000014305 23 8 0.000086888 -0.000237128 0.000013091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237128 RMS 0.000058146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000149838 RMS 0.000029069 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 13 17 18 22 23 24 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 --- -0.09439 -0.00050 0.00339 0.00711 0.00920 Eigenvalues --- 0.00951 0.01216 0.01463 0.01697 0.01902 Eigenvalues --- 0.02161 0.02455 0.02717 0.02883 0.03091 Eigenvalues --- 0.03371 0.03503 0.03630 0.03666 0.03755 Eigenvalues --- 0.03815 0.03951 0.04391 0.04399 0.05389 Eigenvalues --- 0.05904 0.06146 0.06471 0.06848 0.07306 Eigenvalues --- 0.07915 0.09486 0.09700 0.10075 0.10311 Eigenvalues --- 0.11519 0.13476 0.15129 0.16103 0.19458 Eigenvalues --- 0.20991 0.27541 0.29500 0.30582 0.31577 Eigenvalues --- 0.34418 0.36269 0.38870 0.39165 0.39881 Eigenvalues --- 0.39928 0.40123 0.40364 0.40629 0.40752 Eigenvalues --- 0.42780 0.44454 0.44653 0.48088 0.50419 Eigenvalues --- 0.68146 0.94469 0.95888 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 0.61811 0.60267 -0.14043 -0.13282 0.11752 R7 D6 D73 D33 D54 1 -0.11419 -0.11263 0.10720 0.10169 -0.09875 RFO step: Lambda0=7.160320733D-08 Lambda=-5.02246495D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06898722 RMS(Int)= 0.00246441 Iteration 2 RMS(Cart)= 0.00318195 RMS(Int)= 0.00059333 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00059331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63276 -0.00006 0.00000 -0.00593 -0.00556 2.62719 R2 2.64034 -0.00004 0.00000 -0.00039 0.00015 2.64049 R3 2.07989 0.00000 0.00000 0.00009 0.00009 2.07998 R4 4.08624 -0.00009 0.00000 0.01482 0.01473 4.10097 R5 2.08314 -0.00001 0.00000 -0.00026 -0.00026 2.08288 R6 2.81670 0.00000 0.00000 -0.00160 -0.00134 2.81535 R7 2.63253 0.00005 0.00000 -0.00098 -0.00084 2.63169 R8 4.08607 -0.00009 0.00000 -0.00515 -0.00547 4.08060 R9 2.08314 0.00001 0.00000 0.00146 0.00146 2.08460 R10 2.81691 -0.00010 0.00000 -0.00860 -0.00874 2.80817 R11 2.07991 0.00000 0.00000 0.00027 0.00027 2.08018 R12 2.06537 -0.00003 0.00000 -0.00176 -0.00176 2.06362 R13 2.66205 -0.00012 0.00000 -0.00949 -0.01047 2.65158 R14 2.81434 -0.00006 0.00000 -0.00532 -0.00537 2.80896 R15 2.06540 -0.00002 0.00000 -0.00054 -0.00054 2.06485 R16 2.81397 0.00006 0.00000 0.01387 0.01374 2.82771 R17 2.12109 -0.00001 0.00000 0.00187 0.00187 2.12296 R18 2.12802 0.00001 0.00000 -0.00048 -0.00048 2.12755 R19 2.87795 0.00001 0.00000 0.00374 0.00388 2.88182 R20 2.12107 0.00000 0.00000 -0.00128 -0.00128 2.11980 R21 2.12806 0.00001 0.00000 0.00135 0.00135 2.12941 R22 2.30656 -0.00008 0.00000 -0.00028 -0.00028 2.30628 R23 2.66288 -0.00015 0.00000 -0.01389 -0.01361 2.64926 R24 2.30657 0.00002 0.00000 -0.00119 -0.00119 2.30538 R25 2.66226 0.00010 0.00000 0.01491 0.01514 2.67740 A1 2.06326 -0.00001 0.00000 -0.00158 -0.00227 2.06099 A2 2.10713 0.00000 0.00000 0.00382 0.00418 2.11130 A3 2.10011 0.00000 0.00000 -0.00153 -0.00124 2.09888 A4 1.68906 0.00000 0.00000 0.00050 0.00057 1.68964 A5 2.09402 -0.00002 0.00000 0.00570 0.00593 2.09995 A6 2.09232 0.00005 0.00000 0.00003 -0.00090 2.09141 A7 1.71115 0.00000 0.00000 -0.01528 -0.01513 1.69601 A8 1.65566 -0.00003 0.00000 0.00038 0.00009 1.65575 A9 2.02930 -0.00002 0.00000 -0.00023 0.00039 2.02969 A10 1.68859 0.00000 0.00000 -0.01223 -0.01191 1.67669 A11 2.09394 0.00000 0.00000 0.00145 0.00174 2.09568 A12 2.09283 0.00002 0.00000 0.01930 0.01796 2.11079 A13 1.71108 0.00001 0.00000 0.01404 0.01417 1.72525 A14 1.65573 -0.00002 0.00000 -0.02397 -0.02439 1.63134 A15 2.02906 -0.00001 0.00000 -0.01207 -0.01124 2.01781 A16 2.06331 -0.00001 0.00000 0.00249 0.00155 2.06486 A17 2.10013 0.00000 0.00000 -0.00121 -0.00077 2.09936 A18 2.10703 0.00001 0.00000 -0.00045 -0.00001 2.10703 A19 1.54667 0.00001 0.00000 0.01293 0.01307 1.55974 A20 1.87766 0.00001 0.00000 0.01344 0.01185 1.88950 A21 1.74573 -0.00003 0.00000 -0.05487 -0.05394 1.69179 A22 2.20147 0.00000 0.00000 0.01078 0.01049 2.21196 A23 2.10367 -0.00003 0.00000 -0.00740 -0.00758 2.09609 A24 1.86733 0.00003 0.00000 0.00752 0.00773 1.87506 A25 1.87746 0.00001 0.00000 -0.01223 -0.01380 1.86366 A26 1.54655 0.00000 0.00000 0.00037 0.00123 1.54779 A27 1.74617 0.00000 0.00000 0.03594 0.03668 1.78286 A28 2.20134 0.00001 0.00000 0.01070 0.01040 2.21174 A29 1.86754 -0.00002 0.00000 -0.00631 -0.00593 1.86161 A30 2.10353 0.00000 0.00000 -0.01553 -0.01571 2.08782 A31 1.92147 -0.00002 0.00000 -0.01230 -0.01134 1.91013 A32 1.87545 0.00000 0.00000 0.00581 0.00679 1.88223 A33 1.98186 0.00002 0.00000 0.01075 0.00743 1.98929 A34 1.85769 0.00001 0.00000 -0.00117 -0.00163 1.85607 A35 1.91901 0.00000 0.00000 -0.00756 -0.00641 1.91260 A36 1.90366 0.00000 0.00000 0.00427 0.00498 1.90865 A37 1.98218 -0.00004 0.00000 -0.01131 -0.01403 1.96815 A38 1.92139 0.00001 0.00000 0.00864 0.00961 1.93100 A39 1.87535 0.00001 0.00000 -0.00634 -0.00563 1.86973 A40 1.91880 0.00002 0.00000 0.00427 0.00529 1.92409 A41 1.90358 0.00002 0.00000 0.00607 0.00660 1.91018 A42 1.85782 -0.00001 0.00000 -0.00096 -0.00138 1.85644 A43 2.35195 0.00001 0.00000 0.00336 0.00347 2.35542 A44 1.90264 0.00005 0.00000 0.00479 0.00453 1.90717 A45 2.02855 -0.00007 0.00000 -0.00808 -0.00797 2.02059 A46 2.35215 -0.00002 0.00000 -0.00463 -0.00445 2.34771 A47 1.90284 -0.00004 0.00000 -0.00305 -0.00341 1.89942 A48 2.02816 0.00006 0.00000 0.00767 0.00785 2.03601 A49 1.88439 -0.00003 0.00000 -0.00290 -0.00287 1.88151 D1 -1.14941 0.00000 0.00000 -0.00376 -0.00326 -1.15267 D2 -2.95349 0.00000 0.00000 0.01253 0.01279 -2.94070 D3 0.58889 -0.00002 0.00000 -0.00300 -0.00301 0.58588 D4 1.82223 0.00001 0.00000 0.00079 0.00113 1.82337 D5 0.01815 0.00001 0.00000 0.01708 0.01719 0.03534 D6 -2.72265 -0.00001 0.00000 0.00155 0.00139 -2.72126 D7 -0.00012 0.00001 0.00000 0.03258 0.03270 0.03257 D8 2.97202 0.00001 0.00000 0.03800 0.03789 3.00992 D9 -2.97248 0.00000 0.00000 0.02751 0.02778 -2.94469 D10 -0.00033 0.00000 0.00000 0.03293 0.03298 0.03265 D11 -3.05218 0.00003 0.00000 -0.05140 -0.05162 -3.10380 D12 1.00274 0.00003 0.00000 -0.07075 -0.07087 0.93187 D13 -0.94413 0.00000 0.00000 -0.06070 -0.06083 -1.00496 D14 -0.92869 0.00001 0.00000 -0.04885 -0.04874 -0.97743 D15 3.12622 0.00001 0.00000 -0.06820 -0.06798 3.05824 D16 1.17935 -0.00002 0.00000 -0.05815 -0.05794 1.12141 D17 1.12081 -0.00002 0.00000 -0.05159 -0.05082 1.06999 D18 -1.10746 -0.00002 0.00000 -0.07094 -0.07006 -1.17752 D19 -3.05433 -0.00004 0.00000 -0.06089 -0.06002 -3.11435 D20 -0.56389 0.00001 0.00000 -0.09007 -0.08968 -0.65357 D21 -2.72390 0.00001 0.00000 -0.09405 -0.09367 -2.81757 D22 1.54296 0.00001 0.00000 -0.09391 -0.09390 1.44906 D23 1.19344 0.00001 0.00000 -0.08925 -0.08913 1.10430 D24 -0.96658 0.00001 0.00000 -0.09323 -0.09312 -1.05969 D25 -2.98290 0.00001 0.00000 -0.09308 -0.09335 -3.07625 D26 2.96412 -0.00001 0.00000 -0.10637 -0.10612 2.85800 D27 0.80410 -0.00001 0.00000 -0.11035 -0.11010 0.69400 D28 -1.21222 0.00000 0.00000 -0.11020 -0.11033 -1.32255 D29 1.15005 -0.00002 0.00000 0.00183 0.00113 1.15119 D30 -1.82139 -0.00002 0.00000 -0.00354 -0.00402 -1.82541 D31 2.95374 -0.00001 0.00000 0.01122 0.01094 2.96468 D32 -0.01771 -0.00001 0.00000 0.00585 0.00579 -0.01192 D33 -0.58815 0.00001 0.00000 0.03315 0.03348 -0.55467 D34 2.72359 0.00001 0.00000 0.02779 0.02834 2.75192 D35 -1.00508 0.00001 0.00000 -0.07456 -0.07455 -1.07963 D36 3.05006 -0.00001 0.00000 -0.08354 -0.08321 2.96686 D37 0.94215 0.00000 0.00000 -0.07057 -0.07062 0.87154 D38 -3.12835 0.00001 0.00000 -0.07631 -0.07662 3.07822 D39 0.92679 -0.00001 0.00000 -0.08529 -0.08528 0.84152 D40 -1.18112 0.00000 0.00000 -0.07232 -0.07269 -1.25380 D41 1.10558 0.00002 0.00000 -0.06145 -0.06238 1.04320 D42 -1.12247 0.00001 0.00000 -0.07044 -0.07103 -1.19350 D43 3.05281 0.00001 0.00000 -0.05747 -0.05844 2.99436 D44 2.72203 -0.00002 0.00000 -0.13619 -0.13683 2.58520 D45 -1.54489 -0.00002 0.00000 -0.14078 -0.14097 -1.68586 D46 0.56192 -0.00001 0.00000 -0.12467 -0.12512 0.43680 D47 0.96511 0.00000 0.00000 -0.11123 -0.11118 0.85393 D48 2.98137 -0.00001 0.00000 -0.11582 -0.11531 2.86606 D49 -1.19500 0.00000 0.00000 -0.09971 -0.09947 -1.29447 D50 -0.80548 0.00000 0.00000 -0.11237 -0.11272 -0.91820 D51 1.21078 0.00000 0.00000 -0.11696 -0.11685 1.09393 D52 -2.96559 0.00000 0.00000 -0.10085 -0.10101 -3.06659 D53 0.00126 0.00000 0.00000 0.08578 0.08570 0.08696 D54 1.77307 0.00001 0.00000 0.08143 0.08092 1.85398 D55 -1.86189 0.00000 0.00000 0.05298 0.05262 -1.80927 D56 -1.77092 -0.00002 0.00000 0.05267 0.05323 -1.71769 D57 0.00089 0.00000 0.00000 0.04832 0.04844 0.04933 D58 2.64912 -0.00001 0.00000 0.01987 0.02014 2.66926 D59 1.86390 -0.00002 0.00000 0.03264 0.03296 1.89686 D60 -2.64748 0.00000 0.00000 0.02829 0.02817 -2.61930 D61 0.00075 -0.00001 0.00000 -0.00016 -0.00012 0.00063 D62 -1.20343 0.00002 0.00000 0.00772 0.00680 -1.19663 D63 1.94863 0.00001 0.00000 -0.00171 -0.00271 1.94592 D64 0.44324 0.00000 0.00000 -0.01183 -0.01144 0.43180 D65 -2.68789 0.00000 0.00000 -0.02127 -0.02095 -2.70884 D66 3.12484 0.00001 0.00000 0.01269 0.01297 3.13780 D67 -0.00629 0.00001 0.00000 0.00326 0.00345 -0.00283 D68 1.20162 0.00000 0.00000 -0.00126 -0.00041 1.20122 D69 -1.94993 0.00000 0.00000 -0.00216 -0.00103 -1.95097 D70 -3.12661 0.00001 0.00000 -0.00217 -0.00265 -3.12926 D71 0.00502 0.00001 0.00000 -0.00307 -0.00328 0.00174 D72 -0.44514 0.00000 0.00000 -0.01998 -0.01993 -0.46508 D73 2.68649 0.00001 0.00000 -0.02088 -0.02056 2.66593 D74 0.00126 -0.00001 0.00000 0.14210 0.14184 0.14310 D75 2.16269 -0.00001 0.00000 0.14847 0.14822 2.31091 D76 -2.08962 0.00000 0.00000 0.15322 0.15343 -1.93619 D77 -2.16019 0.00001 0.00000 0.15620 0.15624 -2.00395 D78 0.00124 0.00000 0.00000 0.16257 0.16262 0.16385 D79 2.03212 0.00001 0.00000 0.16733 0.16782 2.19994 D80 2.09211 0.00000 0.00000 0.15943 0.15897 2.25108 D81 -2.02965 -0.00001 0.00000 0.16580 0.16535 -1.86430 D82 0.00123 0.00000 0.00000 0.17055 0.17056 0.17179 D83 0.00943 0.00000 0.00000 -0.00521 -0.00552 0.00391 D84 -3.12388 0.00000 0.00000 -0.01274 -0.01306 -3.13693 D85 -0.00896 -0.00001 0.00000 0.00513 0.00545 -0.00351 D86 3.12475 -0.00001 0.00000 0.00436 0.00489 3.12964 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.282908 0.001800 NO RMS Displacement 0.068946 0.001200 NO Predicted change in Energy=-1.497528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041123 0.771901 -0.222480 2 6 0 -0.728219 0.546483 0.175350 3 6 0 -1.649219 3.097766 0.194780 4 6 0 -2.521451 2.083703 -0.192907 5 1 0 -2.634430 -0.025426 -0.695501 6 1 0 -3.509613 2.322685 -0.614986 7 6 0 0.222070 1.624305 -1.450923 8 1 0 1.198371 1.340806 -1.052212 9 6 0 -0.321796 2.916886 -1.498756 10 1 0 0.165411 3.842799 -1.183715 11 1 0 -1.939988 4.154583 0.070380 12 1 0 -0.250797 -0.429717 -0.008965 13 6 0 -0.569665 2.840601 1.183058 14 1 0 0.314455 3.493126 0.949350 15 1 0 -0.943647 3.164101 2.194503 16 6 0 -0.125682 1.383235 1.250693 17 1 0 0.993754 1.316858 1.222872 18 1 0 -0.445728 0.938902 2.235527 19 6 0 -0.384527 0.844559 -2.561571 20 6 0 -1.276408 2.938342 -2.650865 21 8 0 -1.999955 3.786405 -3.146404 22 8 0 -0.272470 -0.298459 -2.974379 23 8 0 -1.283346 1.660514 -3.262817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390251 0.000000 3 C 2.395276 2.712501 0.000000 4 C 1.397288 2.390468 1.392629 0.000000 5 H 1.100678 2.172349 3.393755 2.171126 0.000000 6 H 2.171510 3.393475 2.171989 1.100784 2.507200 7 C 2.712510 2.170141 2.895022 3.052959 3.384061 8 H 3.392114 2.418596 3.570808 3.889393 4.084630 9 C 3.030830 2.930294 2.159360 2.690338 3.827623 10 H 3.901689 3.675776 2.397541 3.360854 4.800065 11 H 3.396842 3.807595 1.103124 2.167017 4.305961 12 H 2.166736 1.102212 3.800031 3.392195 2.513263 13 C 2.901766 2.510695 1.486022 2.505123 4.000793 14 H 3.785102 3.220085 2.140490 3.366539 4.876645 15 H 3.573357 3.312900 2.121585 3.058832 4.624278 16 C 2.492566 1.489821 2.525021 2.883461 3.473588 17 H 3.405364 2.157770 3.348718 3.866413 4.318056 18 H 2.935127 2.116157 3.205266 3.393595 3.783024 19 C 2.867218 2.774475 3.778077 3.422352 3.049780 20 C 3.342950 3.742859 2.874388 2.884805 3.801525 21 O 4.199794 4.811284 3.429396 3.448811 4.575975 22 O 3.441912 3.292785 4.844931 4.297580 3.293431 23 O 3.256918 3.656532 3.762252 3.337116 3.355434 6 7 8 9 10 6 H 0.000000 7 C 3.887413 0.000000 8 H 4.829117 1.092019 0.000000 9 C 3.360997 1.403156 2.234802 0.000000 10 H 4.017461 2.235246 2.710031 1.092673 0.000000 11 H 2.507847 3.659394 4.361978 2.571502 2.470357 12 H 4.308464 2.553792 2.514598 3.663915 4.450579 13 C 3.484894 3.007337 3.220524 2.694325 2.673265 14 H 4.294249 3.043409 3.069208 2.594242 2.166668 15 H 3.896843 4.125409 4.295789 3.753396 3.619806 16 C 3.976721 2.734552 2.656744 3.154365 3.472827 17 H 4.966862 2.799857 2.284393 3.420238 3.585831 18 H 4.407683 3.808628 3.697813 4.227606 4.527397 19 C 3.967394 1.486440 2.242764 2.329818 3.345200 20 C 3.083998 2.326368 3.351469 1.496362 2.247090 21 O 3.290839 3.533657 4.538269 2.507394 2.923036 22 O 4.787090 2.502501 2.923233 3.538127 4.533016 23 O 3.522179 2.355961 3.338849 2.369591 3.344238 11 12 13 14 15 11 H 0.000000 12 H 4.886253 0.000000 13 C 2.200541 3.495365 0.000000 14 H 2.508511 4.077570 1.123422 0.000000 15 H 2.546693 4.272100 1.125849 1.800413 0.000000 16 C 3.516420 2.211151 1.524996 2.176274 2.175161 17 H 4.241198 2.473228 2.183497 2.296171 2.847787 18 H 4.154670 2.636069 2.177042 2.959086 2.280596 19 C 4.505872 2.856127 4.247436 4.453094 5.321009 20 C 3.053646 4.401742 3.899744 3.974944 4.862025 21 O 3.238341 5.538841 4.656663 4.713566 5.479812 22 O 5.646305 2.968396 5.217883 5.487827 6.257567 23 O 4.214470 4.002846 4.654863 4.863516 5.670848 16 17 18 19 20 16 C 0.000000 17 H 1.121747 0.000000 18 H 1.126836 1.800119 0.000000 19 C 3.858825 4.055211 4.798416 0.000000 20 C 4.354846 4.773750 5.344588 2.277576 0.000000 21 O 5.350008 5.843931 6.284034 3.406772 1.219955 22 O 4.549822 4.672205 5.357630 1.220433 3.404325 23 O 4.667853 5.042291 5.608397 1.401929 1.416819 21 22 23 21 O 0.000000 22 O 4.438459 0.000000 23 O 2.246440 2.223206 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 0.807824 -0.615045 1.460462 2 6 0 1.278582 -1.325507 0.362086 3 6 0 1.323909 1.384142 0.246273 4 6 0 0.850245 0.780633 1.408527 5 1 0 0.273337 -1.123650 2.277246 6 1 0 0.375830 1.380276 2.200414 7 6 0 -0.249890 -0.679548 -1.036495 8 1 0 0.199034 -1.315696 -1.802190 9 6 0 -0.289241 0.723029 -1.027899 10 1 0 0.085269 1.391943 -1.806509 11 1 0 1.216173 2.472911 0.105356 12 1 0 1.092524 -2.408699 0.278729 13 6 0 2.368201 0.729217 -0.583659 14 1 0 2.210973 0.997914 -1.663084 15 1 0 3.364550 1.164027 -0.290805 16 6 0 2.415770 -0.787892 -0.436250 17 1 0 2.455118 -1.274897 -1.446000 18 1 0 3.363953 -1.083524 0.096020 19 6 0 -1.420696 -1.162668 -0.258477 20 6 0 -1.496896 1.113515 -0.235315 21 8 0 -2.008423 2.176272 0.076420 22 8 0 -1.862713 -2.259665 0.042643 23 8 0 -2.149315 -0.061590 0.212850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577474 0.8645845 0.6552991 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1887873674 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.507967714607E-01 A.U. after 15 cycles Convg = 0.7399D-08 -V/T = 0.9989 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 -0.000560019 -0.001083908 0.000487872 2 6 0.002581038 -0.002064057 0.000790839 3 6 -0.003804320 -0.000125686 -0.001926488 4 6 -0.000535059 0.002786953 0.001110816 5 1 0.000126392 -0.000125696 0.000024783 6 1 0.000228294 0.000140683 -0.000196080 7 6 0.002950499 -0.002916938 -0.000398573 8 1 0.000273060 0.000485384 0.001292141 9 6 -0.002204857 0.002195893 -0.007065978 10 1 0.000043301 0.000128550 0.000719901 11 1 -0.000369835 -0.000431046 -0.000611340 12 1 -0.000569171 -0.000647794 0.000259014 13 6 0.003615013 -0.001065516 0.004050356 14 1 0.000445720 0.000271095 0.001243886 15 1 -0.000024840 -0.000837714 0.000118279 16 6 -0.002408516 0.001636938 -0.000231339 17 1 -0.000233413 0.000448643 -0.000668543 18 1 0.000093291 0.000732698 -0.000035513 19 6 0.000703451 -0.002053253 0.000044287 20 6 0.001273526 -0.003387472 0.001054072 21 8 0.000682190 -0.002023628 -0.000346470 22 8 0.001683397 -0.003122709 -0.000103011 23 8 -0.003989144 0.011058579 0.000387088 ------------------------------------------------------------------- Cartesian Forces: Max 0.011058579 RMS 0.002217820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006019779 RMS 0.001121156 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 11 12 18 19 21 22 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 --- -0.09132 0.00103 0.00407 0.00698 0.00794 Eigenvalues --- 0.00969 0.01179 0.01340 0.01643 0.01932 Eigenvalues --- 0.02145 0.02464 0.02702 0.02869 0.03071 Eigenvalues --- 0.03298 0.03482 0.03615 0.03658 0.03759 Eigenvalues --- 0.03815 0.03946 0.04139 0.04444 0.05361 Eigenvalues --- 0.05902 0.06198 0.06473 0.06921 0.07282 Eigenvalues --- 0.07823 0.09635 0.09703 0.10102 0.10324 Eigenvalues --- 0.11561 0.13496 0.15158 0.16320 0.19458 Eigenvalues --- 0.22385 0.27562 0.29672 0.30686 0.31877 Eigenvalues --- 0.34538 0.36467 0.38956 0.39195 0.39881 Eigenvalues --- 0.39929 0.40126 0.40374 0.40630 0.40758 Eigenvalues --- 0.42843 0.44521 0.44723 0.48202 0.50669 Eigenvalues --- 0.68365 0.94663 0.95896 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 0.61842 0.60373 -0.13361 -0.12679 0.12080 R7 D6 D33 D54 D46 1 -0.11419 -0.11340 0.10531 -0.10257 -0.10251 RFO step: Lambda0=6.523425310D-05 Lambda=-1.18106825D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03472006 RMS(Int)= 0.00061687 Iteration 2 RMS(Cart)= 0.00079686 RMS(Int)= 0.00015722 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00015722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62719 0.00094 0.00000 0.00576 0.00584 2.63303 R2 2.64049 0.00192 0.00000 -0.00033 -0.00020 2.64029 R3 2.07998 0.00001 0.00000 -0.00023 -0.00023 2.07975 R4 4.10097 0.00197 0.00000 -0.02543 -0.02546 4.07551 R5 2.08288 0.00028 0.00000 0.00037 0.00037 2.08325 R6 2.81535 0.00050 0.00000 0.00162 0.00179 2.81714 R7 2.63169 -0.00126 0.00000 0.00125 0.00129 2.63298 R8 4.08060 0.00254 0.00000 0.01075 0.01064 4.09123 R9 2.08460 -0.00025 0.00000 -0.00141 -0.00141 2.08319 R10 2.80817 0.00494 0.00000 0.00950 0.00941 2.81759 R11 2.08018 -0.00010 0.00000 -0.00032 -0.00032 2.07986 R12 2.06362 0.00059 0.00000 0.00160 0.00160 2.06522 R13 2.65158 0.00331 0.00000 0.01243 0.01215 2.66373 R14 2.80896 0.00139 0.00000 0.00605 0.00608 2.81504 R15 2.06485 0.00034 0.00000 0.00041 0.00041 2.06526 R16 2.82771 -0.00279 0.00000 -0.01417 -0.01423 2.81349 R17 2.12296 0.00025 0.00000 -0.00084 -0.00084 2.12212 R18 2.12755 -0.00013 0.00000 -0.00030 -0.00030 2.12724 R19 2.88182 -0.00165 0.00000 -0.00574 -0.00564 2.87618 R20 2.11980 -0.00024 0.00000 0.00070 0.00070 2.12049 R21 2.12941 -0.00035 0.00000 -0.00126 -0.00126 2.12815 R22 2.30628 0.00311 0.00000 0.00034 0.00034 2.30662 R23 2.64926 0.00602 0.00000 0.01707 0.01713 2.66640 R24 2.30538 -0.00167 0.00000 0.00117 0.00117 2.30655 R25 2.67740 -0.00588 0.00000 -0.01978 -0.01976 2.65764 A1 2.06099 0.00011 0.00000 0.00169 0.00151 2.06250 A2 2.11130 -0.00027 0.00000 -0.00394 -0.00385 2.10745 A3 2.09888 0.00016 0.00000 0.00215 0.00222 2.10110 A4 1.68964 -0.00018 0.00000 0.00033 0.00037 1.69000 A5 2.09995 0.00012 0.00000 -0.00762 -0.00757 2.09238 A6 2.09141 -0.00100 0.00000 -0.00590 -0.00617 2.08524 A7 1.69601 0.00010 0.00000 0.01234 0.01229 1.70830 A8 1.65575 0.00055 0.00000 0.00779 0.00780 1.66356 A9 2.02969 0.00072 0.00000 0.00602 0.00601 2.03570 A10 1.67669 -0.00002 0.00000 0.00160 0.00174 1.67842 A11 2.09568 -0.00026 0.00000 -0.00281 -0.00276 2.09292 A12 2.11079 -0.00028 0.00000 -0.00913 -0.00946 2.10133 A13 1.72525 -0.00027 0.00000 -0.00573 -0.00576 1.71949 A14 1.63134 0.00071 0.00000 0.01576 0.01561 1.64695 A15 2.01781 0.00039 0.00000 0.00771 0.00794 2.02575 A16 2.06486 0.00016 0.00000 0.00043 0.00021 2.06507 A17 2.09936 0.00007 0.00000 0.00018 0.00027 2.09963 A18 2.10703 -0.00022 0.00000 -0.00095 -0.00084 2.10618 A19 1.55974 -0.00027 0.00000 -0.00916 -0.00932 1.55042 A20 1.88950 -0.00013 0.00000 -0.00280 -0.00322 1.88628 A21 1.69179 0.00093 0.00000 0.03746 0.03773 1.72952 A22 2.21196 -0.00007 0.00000 -0.01291 -0.01296 2.19900 A23 2.09609 0.00106 0.00000 0.01179 0.01163 2.10772 A24 1.87506 -0.00111 0.00000 -0.00796 -0.00798 1.86708 A25 1.86366 -0.00045 0.00000 0.00549 0.00513 1.86880 A26 1.54779 -0.00009 0.00000 -0.00615 -0.00591 1.54188 A27 1.78286 0.00004 0.00000 -0.01478 -0.01471 1.76815 A28 2.21174 -0.00030 0.00000 -0.00690 -0.00705 2.20468 A29 1.86161 0.00075 0.00000 0.00520 0.00535 1.86696 A30 2.08782 -0.00021 0.00000 0.00949 0.00943 2.09725 A31 1.91013 0.00092 0.00000 0.00673 0.00695 1.91707 A32 1.88223 0.00062 0.00000 -0.00050 -0.00026 1.88197 A33 1.98929 -0.00115 0.00000 -0.00591 -0.00671 1.98258 A34 1.85607 -0.00032 0.00000 -0.00025 -0.00037 1.85569 A35 1.91260 -0.00002 0.00000 0.00309 0.00345 1.91604 A36 1.90865 0.00000 0.00000 -0.00288 -0.00278 1.90586 A37 1.96815 0.00185 0.00000 0.01379 0.01332 1.98147 A38 1.93100 -0.00054 0.00000 -0.00753 -0.00732 1.92368 A39 1.86973 -0.00023 0.00000 0.00266 0.00277 1.87249 A40 1.92409 -0.00079 0.00000 -0.00653 -0.00628 1.91780 A41 1.91018 -0.00087 0.00000 -0.00581 -0.00582 1.90436 A42 1.85644 0.00052 0.00000 0.00308 0.00299 1.85943 A43 2.35542 -0.00071 0.00000 -0.00421 -0.00420 2.35122 A44 1.90717 -0.00240 0.00000 -0.00576 -0.00579 1.90139 A45 2.02059 0.00311 0.00000 0.00996 0.00997 2.03056 A46 2.34771 0.00078 0.00000 0.00403 0.00410 2.35180 A47 1.89942 0.00158 0.00000 0.00528 0.00515 1.90457 A48 2.03601 -0.00237 0.00000 -0.00934 -0.00927 2.02674 A49 1.88151 0.00118 0.00000 0.00320 0.00317 1.88468 D1 -1.15267 -0.00018 0.00000 -0.00123 -0.00113 -1.15381 D2 -2.94070 -0.00021 0.00000 -0.01416 -0.01398 -2.95468 D3 0.58588 0.00014 0.00000 0.00681 0.00687 0.59275 D4 1.82337 -0.00018 0.00000 -0.00172 -0.00170 1.82167 D5 0.03534 -0.00021 0.00000 -0.01465 -0.01454 0.02080 D6 -2.72126 0.00013 0.00000 0.00632 0.00631 -2.71496 D7 0.03257 -0.00021 0.00000 -0.01818 -0.01814 0.01443 D8 3.00992 -0.00017 0.00000 -0.02059 -0.02065 2.98927 D9 -2.94469 -0.00016 0.00000 -0.01710 -0.01699 -2.96168 D10 0.03265 -0.00012 0.00000 -0.01950 -0.01949 0.01316 D11 -3.10380 -0.00062 0.00000 0.01646 0.01642 -3.08738 D12 0.93187 -0.00039 0.00000 0.03494 0.03496 0.96683 D13 -1.00496 0.00047 0.00000 0.02931 0.02921 -0.97575 D14 -0.97743 -0.00052 0.00000 0.01138 0.01141 -0.96602 D15 3.05824 -0.00029 0.00000 0.02986 0.02995 3.08819 D16 1.12141 0.00057 0.00000 0.02423 0.02420 1.14561 D17 1.06999 0.00033 0.00000 0.02096 0.02117 1.09116 D18 -1.17752 0.00055 0.00000 0.03944 0.03971 -1.13781 D19 -3.11435 0.00142 0.00000 0.03380 0.03396 -3.08039 D20 -0.65357 -0.00010 0.00000 0.03603 0.03617 -0.61740 D21 -2.81757 -0.00002 0.00000 0.04015 0.04022 -2.77735 D22 1.44906 -0.00022 0.00000 0.03892 0.03893 1.48799 D23 1.10430 -0.00018 0.00000 0.03993 0.04002 1.14432 D24 -1.05969 -0.00010 0.00000 0.04406 0.04407 -1.01562 D25 -3.07625 -0.00030 0.00000 0.04282 0.04279 -3.03346 D26 2.85800 0.00034 0.00000 0.05898 0.05916 2.91716 D27 0.69400 0.00043 0.00000 0.06310 0.06321 0.75721 D28 -1.32255 0.00022 0.00000 0.06187 0.06193 -1.26062 D29 1.15119 0.00053 0.00000 -0.00118 -0.00140 1.14979 D30 -1.82541 0.00046 0.00000 0.00112 0.00101 -1.82440 D31 2.96468 0.00012 0.00000 -0.00767 -0.00782 2.95686 D32 -0.01192 0.00006 0.00000 -0.00536 -0.00542 -0.01733 D33 -0.55467 -0.00024 0.00000 -0.01906 -0.01903 -0.57370 D34 2.75192 -0.00031 0.00000 -0.01676 -0.01662 2.73530 D35 -1.07963 -0.00037 0.00000 0.03657 0.03649 -1.04314 D36 2.96686 0.00008 0.00000 0.04502 0.04512 3.01197 D37 0.87154 0.00031 0.00000 0.03817 0.03812 0.90965 D38 3.07822 -0.00003 0.00000 0.04036 0.04020 3.11841 D39 0.84152 0.00042 0.00000 0.04881 0.04882 0.89034 D40 -1.25380 0.00065 0.00000 0.04195 0.04182 -1.21199 D41 1.04320 -0.00054 0.00000 0.03008 0.02974 1.07294 D42 -1.19350 -0.00009 0.00000 0.03854 0.03837 -1.15513 D43 2.99436 0.00014 0.00000 0.03168 0.03137 3.02573 D44 2.58520 0.00043 0.00000 0.06701 0.06683 2.65203 D45 -1.68586 0.00086 0.00000 0.06995 0.06989 -1.61596 D46 0.43680 0.00057 0.00000 0.06206 0.06184 0.49864 D47 0.85393 0.00006 0.00000 0.05685 0.05682 0.91075 D48 2.86606 0.00050 0.00000 0.05979 0.05988 2.92594 D49 -1.29447 0.00020 0.00000 0.05190 0.05183 -1.24264 D50 -0.91820 -0.00005 0.00000 0.05413 0.05401 -0.86419 D51 1.09393 0.00038 0.00000 0.05707 0.05707 1.15101 D52 -3.06659 0.00009 0.00000 0.04918 0.04902 -3.01757 D53 0.08696 0.00003 0.00000 -0.04196 -0.04205 0.04491 D54 1.85398 -0.00060 0.00000 -0.04877 -0.04891 1.80508 D55 -1.80927 -0.00014 0.00000 -0.02980 -0.02989 -1.83916 D56 -1.71769 0.00054 0.00000 -0.02053 -0.02037 -1.73806 D57 0.04933 -0.00009 0.00000 -0.02734 -0.02723 0.02210 D58 2.66926 0.00037 0.00000 -0.00838 -0.00821 2.66105 D59 1.89686 0.00056 0.00000 -0.00416 -0.00415 1.89271 D60 -2.61930 -0.00007 0.00000 -0.01097 -0.01100 -2.63031 D61 0.00063 0.00039 0.00000 0.00800 0.00801 0.00864 D62 -1.19663 -0.00035 0.00000 -0.00688 -0.00718 -1.20381 D63 1.94592 -0.00036 0.00000 -0.00158 -0.00183 1.94409 D64 0.43180 0.00004 0.00000 0.00627 0.00652 0.43832 D65 -2.70884 0.00004 0.00000 0.01158 0.01187 -2.69697 D66 3.13780 -0.00028 0.00000 -0.01629 -0.01622 3.12158 D67 -0.00283 -0.00029 0.00000 -0.01098 -0.01087 -0.01370 D68 1.20122 0.00011 0.00000 -0.00140 -0.00119 1.20003 D69 -1.95097 -0.00014 0.00000 -0.00441 -0.00410 -1.95507 D70 -3.12926 -0.00012 0.00000 0.00044 0.00029 -3.12897 D71 0.00174 -0.00036 0.00000 -0.00257 -0.00262 -0.00088 D72 -0.46508 0.00025 0.00000 0.01205 0.01211 -0.45297 D73 2.66593 0.00000 0.00000 0.00904 0.00919 2.67512 D74 0.14310 -0.00002 0.00000 -0.06420 -0.06429 0.07881 D75 2.31091 0.00002 0.00000 -0.06892 -0.06895 2.24196 D76 -1.93619 -0.00032 0.00000 -0.07241 -0.07233 -2.00852 D77 -2.00395 -0.00039 0.00000 -0.07113 -0.07118 -2.07513 D78 0.16385 -0.00034 0.00000 -0.07585 -0.07584 0.08801 D79 2.19994 -0.00069 0.00000 -0.07933 -0.07922 2.12072 D80 2.25108 0.00000 0.00000 -0.07093 -0.07109 2.17998 D81 -1.86430 0.00005 0.00000 -0.07565 -0.07575 -1.94005 D82 0.17179 -0.00030 0.00000 -0.07913 -0.07914 0.09265 D83 0.00391 0.00006 0.00000 0.00927 0.00922 0.01313 D84 -3.13693 0.00006 0.00000 0.01345 0.01347 -3.12346 D85 -0.00351 0.00018 0.00000 -0.00428 -0.00423 -0.00774 D86 3.12964 0.00000 0.00000 -0.00662 -0.00647 3.12317 Item Value Threshold Converged? Maximum Force 0.006020 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.139451 0.001800 NO RMS Displacement 0.034683 0.001200 NO Predicted change in Energy=-6.389637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034591 0.765051 -0.203832 2 6 0 -0.714370 0.549180 0.185805 3 6 0 -1.651048 3.098612 0.180681 4 6 0 -2.518314 2.075812 -0.197539 5 1 0 -2.628098 -0.045169 -0.653844 6 1 0 -3.502953 2.306427 -0.631885 7 6 0 0.212373 1.584957 -1.463296 8 1 0 1.188763 1.290892 -1.070175 9 6 0 -0.304335 2.895843 -1.502300 10 1 0 0.203974 3.802300 -1.164116 11 1 0 -1.943167 4.150879 0.030234 12 1 0 -0.248678 -0.437118 0.025650 13 6 0 -0.593623 2.851869 1.202475 14 1 0 0.277162 3.537909 1.023144 15 1 0 -1.014534 3.131200 2.208449 16 6 0 -0.112170 1.408629 1.244620 17 1 0 1.007591 1.377807 1.178797 18 1 0 -0.387389 0.957010 2.238881 19 6 0 -0.411426 0.837847 -2.591025 20 6 0 -1.255647 2.954071 -2.646084 21 8 0 -1.959736 3.823140 -3.134737 22 8 0 -0.314796 -0.298502 -3.026076 23 8 0 -1.298991 1.696312 -3.273797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393342 0.000000 3 C 2.395926 2.716063 0.000000 4 C 1.397183 2.394112 1.393313 0.000000 5 H 1.100554 2.172698 3.396236 2.172287 0.000000 6 H 2.171441 3.395987 2.171951 1.100615 2.509155 7 C 2.703210 2.156669 2.909665 3.049546 3.373544 8 H 3.378916 2.397820 3.591242 3.888446 4.065319 9 C 3.036458 2.919701 2.164988 2.697509 3.843085 10 H 3.893354 3.639840 2.396823 3.365395 4.804584 11 H 3.395141 3.808725 1.102377 2.165313 4.306265 12 H 2.165031 1.102407 3.806844 3.393505 2.505390 13 C 2.899810 2.520035 1.491004 2.503345 3.997229 14 H 3.812927 3.258339 2.149586 3.382673 4.908287 15 H 3.529628 3.293633 2.125572 3.027206 4.570080 16 C 2.491568 1.490768 2.521142 2.883485 3.470964 17 H 3.397352 2.153557 3.320507 3.848833 4.312966 18 H 2.952451 2.118576 3.227922 3.424719 3.793811 19 C 2.887674 2.808183 3.785509 3.420572 3.073439 20 C 3.370928 3.754474 2.857942 2.891546 3.853321 21 O 4.236475 4.826567 3.407671 3.462989 4.643851 22 O 3.471873 3.345804 4.858934 4.300404 3.323105 23 O 3.291359 3.691415 3.744837 3.330785 3.415177 6 7 8 9 10 6 H 0.000000 7 C 3.874972 0.000000 8 H 4.820333 1.092866 0.000000 9 C 3.366926 1.409585 2.234266 0.000000 10 H 4.032644 2.237452 2.699223 1.092891 0.000000 11 H 2.504664 3.668915 4.381714 2.570904 2.481571 12 H 4.306936 2.553098 2.500617 3.666927 4.426409 13 C 3.482324 3.059580 3.283061 2.720557 2.672122 14 H 4.306384 3.162373 3.203449 2.669879 2.204397 15 H 3.865227 4.168679 4.357824 3.785424 3.648196 16 C 3.978031 2.732989 2.657925 3.129585 3.410516 17 H 4.948324 2.766937 2.257931 3.348711 3.466007 18 H 4.446230 3.802649 3.680432 4.214547 4.475016 19 C 3.943665 1.489655 2.253628 2.330695 3.347054 20 C 3.086555 2.329923 3.350342 1.488834 2.246379 21 O 3.308504 3.538536 4.537372 2.503015 2.926675 22 O 4.762577 2.503518 2.934691 3.539186 4.533496 23 O 3.494193 2.361046 3.348020 2.359326 3.338390 11 12 13 14 15 11 H 0.000000 12 H 4.890913 0.000000 13 C 2.209716 3.510176 0.000000 14 H 2.508279 4.131869 1.122977 0.000000 15 H 2.578125 4.252533 1.125689 1.799678 0.000000 16 C 3.513862 2.216146 1.522011 2.175883 2.170364 17 H 4.209049 2.490364 2.176535 2.285562 2.867675 18 H 4.183224 2.619394 2.169599 2.929280 2.263037 19 C 4.493708 2.915306 4.298852 4.563629 5.353332 20 C 3.011264 4.433092 3.906421 4.019155 4.863744 21 O 3.181937 5.573649 4.649843 4.730015 5.470084 22 O 5.638228 3.055587 5.280456 5.609335 6.297042 23 O 4.166111 4.067067 4.676523 4.933502 5.674050 16 17 18 19 20 16 C 0.000000 17 H 1.122116 0.000000 18 H 1.126170 1.801892 0.000000 19 C 3.889412 4.064078 4.831436 0.000000 20 C 4.339759 4.715566 5.348364 2.279066 0.000000 21 O 5.331242 5.778517 6.289892 3.406591 1.220576 22 O 4.603716 4.715896 5.413072 1.220612 3.407172 23 O 4.680535 5.024675 5.636240 1.410997 1.406364 21 22 23 21 O 0.000000 22 O 4.439095 0.000000 23 O 2.231439 2.238144 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 0.828977 -0.655996 1.448489 2 6 0 1.285831 -1.346430 0.327782 3 6 0 1.324217 1.368681 0.267015 4 6 0 0.857494 0.740603 1.419840 5 1 0 0.314631 -1.185635 2.264670 6 1 0 0.376031 1.322380 2.220517 7 6 0 -0.265932 -0.698746 -1.022682 8 1 0 0.171495 -1.335928 -1.795348 9 6 0 -0.284507 0.710717 -1.023824 10 1 0 0.117036 1.362733 -1.803599 11 1 0 1.197558 2.456839 0.144117 12 1 0 1.115216 -2.432353 0.244339 13 6 0 2.395306 0.736717 -0.555471 14 1 0 2.293119 1.058296 -1.626556 15 1 0 3.385192 1.136314 -0.198224 16 6 0 2.409900 -0.782992 -0.473089 17 1 0 2.407882 -1.221202 -1.506100 18 1 0 3.368516 -1.116616 0.014774 19 6 0 -1.455693 -1.148763 -0.247425 20 6 0 -1.478374 1.130176 -0.239373 21 8 0 -1.973296 2.203829 0.064152 22 8 0 -1.927658 -2.235002 0.047918 23 8 0 -2.155295 -0.014907 0.217160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586831 0.8581321 0.6507365 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6579261350 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513830178371E-01 A.U. after 15 cycles Convg = 0.4220D-08 -V/T = 0.9989 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 -0.000647470 0.000291282 0.000221869 2 6 0.000045720 0.000259224 -0.000153085 3 6 0.000220079 -0.000525936 -0.000507628 4 6 0.000126049 -0.000007376 0.000515552 5 1 -0.000071616 0.000041370 -0.000027463 6 1 0.000021611 0.000064336 -0.000093606 7 6 -0.000417718 0.000477552 -0.000525678 8 1 0.000089119 -0.000051891 -0.000280224 9 6 0.000389350 -0.000336549 0.000643182 10 1 0.000219919 -0.000089017 0.000199897 11 1 0.000056276 -0.000030801 -0.000179952 12 1 0.000200068 0.000119369 0.000379511 13 6 -0.000207148 0.000497691 -0.000294771 14 1 -0.000060345 0.000222014 0.000281610 15 1 -0.000351161 -0.000223027 -0.000083645 16 6 0.000276456 -0.000707401 -0.000141376 17 1 0.000062252 -0.000091964 -0.000130711 18 1 0.000145921 -0.000040721 0.000109487 19 6 -0.000447517 0.000706239 0.000114330 20 6 -0.000127616 0.001185687 0.000286104 21 8 -0.000335747 0.000661932 0.000004875 22 8 -0.000269283 0.000699353 -0.000110582 23 8 0.001082802 -0.003121364 -0.000227695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121364 RMS 0.000524309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001832908 RMS 0.000264542 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 12 18 19 22 24 25 26 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 --- -0.09129 -0.00050 0.00344 0.00712 0.00825 Eigenvalues --- 0.00966 0.01207 0.01361 0.01651 0.01925 Eigenvalues --- 0.02111 0.02473 0.02700 0.02886 0.03068 Eigenvalues --- 0.03306 0.03503 0.03608 0.03652 0.03752 Eigenvalues --- 0.03821 0.03911 0.04265 0.04467 0.05386 Eigenvalues --- 0.05930 0.06254 0.06449 0.06868 0.07287 Eigenvalues --- 0.07833 0.09617 0.09702 0.10094 0.10294 Eigenvalues --- 0.11576 0.13500 0.15180 0.16289 0.19476 Eigenvalues --- 0.23120 0.27574 0.29683 0.30831 0.31991 Eigenvalues --- 0.34524 0.36537 0.38976 0.39273 0.39883 Eigenvalues --- 0.39964 0.40128 0.40377 0.40635 0.40769 Eigenvalues --- 0.42842 0.44666 0.44727 0.48181 0.50853 Eigenvalues --- 0.68329 0.94773 0.95910 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 0.61886 0.60224 -0.13335 -0.12746 0.11896 R7 D6 D33 D46 D54 1 -0.11460 -0.11414 0.10589 -0.10450 -0.10212 RFO step: Lambda0=6.605490473D-08 Lambda=-1.02517649D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07201674 RMS(Int)= 0.00932304 Iteration 2 RMS(Cart)= 0.00845349 RMS(Int)= 0.00108051 Iteration 3 RMS(Cart)= 0.00010296 RMS(Int)= 0.00107555 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00107555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 0.00049 0.00000 0.00243 0.00271 2.63574 R2 2.64029 -0.00034 0.00000 -0.00174 -0.00152 2.63877 R3 2.07975 0.00002 0.00000 0.00042 0.00042 2.08016 R4 4.07551 0.00026 0.00000 0.04658 0.04632 4.12184 R5 2.08325 -0.00008 0.00000 -0.00034 -0.00034 2.08291 R6 2.81714 -0.00036 0.00000 -0.00259 -0.00258 2.81456 R7 2.63298 -0.00038 0.00000 -0.00665 -0.00673 2.62625 R8 4.09123 -0.00021 0.00000 -0.01649 -0.01638 4.07485 R9 2.08319 -0.00002 0.00000 -0.00010 -0.00010 2.08309 R10 2.81759 -0.00029 0.00000 -0.00389 -0.00387 2.81371 R11 2.07986 0.00003 0.00000 0.00016 0.00016 2.08002 R12 2.06522 -0.00001 0.00000 0.00055 0.00055 2.06577 R13 2.66373 -0.00046 0.00000 -0.01096 -0.01178 2.65195 R14 2.81504 -0.00037 0.00000 -0.00908 -0.00927 2.80577 R15 2.06526 0.00009 0.00000 0.00162 0.00162 2.06688 R16 2.81349 0.00041 0.00000 0.00645 0.00629 2.81978 R17 2.12212 0.00004 0.00000 -0.00359 -0.00359 2.11853 R18 2.12724 0.00000 0.00000 0.00276 0.00276 2.13001 R19 2.87618 0.00041 0.00000 0.01218 0.01221 2.88840 R20 2.12049 0.00007 0.00000 0.00087 0.00087 2.12136 R21 2.12815 0.00008 0.00000 0.00059 0.00059 2.12875 R22 2.30662 -0.00063 0.00000 0.00003 0.00003 2.30665 R23 2.66640 -0.00156 0.00000 -0.03242 -0.03197 2.63443 R24 2.30655 0.00066 0.00000 -0.00078 -0.00078 2.30577 R25 2.65764 0.00183 0.00000 0.04014 0.04063 2.69827 A1 2.06250 -0.00009 0.00000 0.00254 0.00129 2.06380 A2 2.10745 0.00013 0.00000 -0.00032 0.00021 2.10767 A3 2.10110 -0.00005 0.00000 -0.00502 -0.00442 2.09667 A4 1.69000 0.00002 0.00000 0.02108 0.02220 1.71220 A5 2.09238 0.00019 0.00000 0.00228 0.00213 2.09451 A6 2.08524 0.00004 0.00000 0.02262 0.02136 2.10660 A7 1.70830 0.00005 0.00000 0.01256 0.01233 1.72063 A8 1.66356 0.00005 0.00000 -0.04234 -0.04399 1.61957 A9 2.03570 -0.00027 0.00000 -0.02184 -0.02032 2.01538 A10 1.67842 0.00018 0.00000 0.02833 0.02949 1.70791 A11 2.09292 -0.00007 0.00000 0.00050 0.00109 2.09401 A12 2.10133 0.00005 0.00000 -0.01995 -0.02279 2.07853 A13 1.71949 -0.00005 0.00000 -0.03755 -0.03765 1.68184 A14 1.64695 -0.00003 0.00000 0.03432 0.03383 1.68078 A15 2.02575 -0.00002 0.00000 0.00959 0.01144 2.03719 A16 2.06507 0.00006 0.00000 -0.00865 -0.01025 2.05483 A17 2.09963 0.00001 0.00000 0.00504 0.00593 2.10556 A18 2.10618 -0.00008 0.00000 0.00302 0.00377 2.10995 A19 1.55042 0.00011 0.00000 0.01072 0.01111 1.56153 A20 1.88628 -0.00011 0.00000 -0.02535 -0.02636 1.85993 A21 1.72952 -0.00007 0.00000 0.01791 0.01852 1.74804 A22 2.19900 -0.00002 0.00000 -0.00033 -0.00082 2.19817 A23 2.10772 -0.00018 0.00000 -0.00667 -0.00664 2.10108 A24 1.86708 0.00022 0.00000 0.00516 0.00566 1.87274 A25 1.86880 0.00014 0.00000 0.02258 0.02173 1.89053 A26 1.54188 0.00003 0.00000 -0.00728 -0.00688 1.53500 A27 1.76815 -0.00013 0.00000 -0.03184 -0.03097 1.73718 A28 2.20468 -0.00007 0.00000 -0.01188 -0.01227 2.19242 A29 1.86696 -0.00008 0.00000 -0.00020 0.00008 1.86704 A30 2.09725 0.00013 0.00000 0.02022 0.02024 2.11750 A31 1.91707 -0.00002 0.00000 0.01240 0.01468 1.93175 A32 1.88197 -0.00013 0.00000 -0.02486 -0.02338 1.85860 A33 1.98258 0.00006 0.00000 0.00238 -0.00443 1.97814 A34 1.85569 0.00003 0.00000 0.01022 0.00941 1.86510 A35 1.91604 0.00003 0.00000 0.01291 0.01469 1.93073 A36 1.90586 0.00003 0.00000 -0.01340 -0.01166 1.89421 A37 1.98147 -0.00025 0.00000 -0.00493 -0.01136 1.97011 A38 1.92368 0.00006 0.00000 -0.00261 -0.00079 1.92289 A39 1.87249 0.00003 0.00000 0.00946 0.01157 1.88406 A40 1.91780 0.00014 0.00000 0.00898 0.01089 1.92869 A41 1.90436 0.00009 0.00000 -0.00523 -0.00328 1.90107 A42 1.85943 -0.00006 0.00000 -0.00590 -0.00687 1.85257 A43 2.35122 0.00019 0.00000 0.00404 0.00428 2.35551 A44 1.90139 0.00057 0.00000 0.01076 0.01022 1.91160 A45 2.03056 -0.00076 0.00000 -0.01486 -0.01462 2.01594 A46 2.35180 -0.00012 0.00000 0.00100 0.00123 2.35303 A47 1.90457 -0.00051 0.00000 -0.01266 -0.01313 1.89144 A48 2.02674 0.00063 0.00000 0.01165 0.01189 2.03863 A49 1.88468 -0.00019 0.00000 -0.00300 -0.00283 1.88185 D1 -1.15381 0.00011 0.00000 0.02948 0.02971 -1.12409 D2 -2.95468 0.00000 0.00000 0.00101 0.00057 -2.95411 D3 0.59275 0.00019 0.00000 -0.00248 -0.00377 0.58898 D4 1.82167 0.00001 0.00000 0.00991 0.01053 1.83220 D5 0.02080 -0.00011 0.00000 -0.01856 -0.01861 0.00219 D6 -2.71496 0.00009 0.00000 -0.02205 -0.02296 -2.73791 D7 0.01443 -0.00004 0.00000 -0.03819 -0.03810 -0.02368 D8 2.98927 -0.00011 0.00000 -0.04196 -0.04142 2.94785 D9 -2.96168 0.00004 0.00000 -0.01915 -0.01950 -2.98118 D10 0.01316 -0.00003 0.00000 -0.02292 -0.02281 -0.00965 D11 -3.08738 -0.00002 0.00000 0.02734 0.02681 -3.06057 D12 0.96683 -0.00002 0.00000 0.02920 0.02929 0.99612 D13 -0.97575 -0.00020 0.00000 0.02374 0.02371 -0.95204 D14 -0.96602 0.00019 0.00000 0.03751 0.03762 -0.92839 D15 3.08819 0.00019 0.00000 0.03936 0.04010 3.12829 D16 1.14561 0.00001 0.00000 0.03391 0.03452 1.18013 D17 1.09116 -0.00007 0.00000 0.00865 0.01000 1.10116 D18 -1.13781 -0.00007 0.00000 0.01050 0.01248 -1.12533 D19 -3.08039 -0.00025 0.00000 0.00505 0.00690 -3.07350 D20 -0.61740 -0.00002 0.00000 0.13926 0.13927 -0.47814 D21 -2.77735 -0.00007 0.00000 0.13308 0.13391 -2.64344 D22 1.48799 -0.00004 0.00000 0.13617 0.13602 1.62401 D23 1.14432 0.00004 0.00000 0.14333 0.14264 1.28696 D24 -1.01562 0.00000 0.00000 0.13716 0.13728 -0.87834 D25 -3.03346 0.00003 0.00000 0.14025 0.13939 -2.89407 D26 2.91716 0.00007 0.00000 0.13080 0.13053 3.04770 D27 0.75721 0.00002 0.00000 0.12463 0.12518 0.88239 D28 -1.26062 0.00005 0.00000 0.12771 0.12728 -1.13334 D29 1.14979 -0.00004 0.00000 0.00659 0.00663 1.15642 D30 -1.82440 0.00003 0.00000 0.01018 0.00974 -1.81466 D31 2.95686 -0.00001 0.00000 -0.02010 -0.01936 2.93749 D32 -0.01733 0.00006 0.00000 -0.01651 -0.01625 -0.03358 D33 -0.57370 -0.00012 0.00000 -0.04710 -0.04568 -0.61937 D34 2.73530 -0.00006 0.00000 -0.04351 -0.04257 2.69273 D35 -1.04314 0.00005 0.00000 0.04088 0.04069 -1.00244 D36 3.01197 0.00008 0.00000 0.05166 0.05199 3.06397 D37 0.90965 -0.00005 0.00000 0.03521 0.03494 0.94459 D38 3.11841 0.00008 0.00000 0.04171 0.04128 -3.12350 D39 0.89034 0.00011 0.00000 0.05250 0.05258 0.94291 D40 -1.21199 -0.00002 0.00000 0.03605 0.03552 -1.17646 D41 1.07294 0.00012 0.00000 0.03088 0.02947 1.10241 D42 -1.15513 0.00015 0.00000 0.04167 0.04077 -1.11437 D43 3.02573 0.00003 0.00000 0.02522 0.02371 3.04944 D44 2.65203 0.00028 0.00000 0.20730 0.20675 2.85878 D45 -1.61596 0.00023 0.00000 0.21223 0.21250 -1.40346 D46 0.49864 0.00022 0.00000 0.17928 0.17929 0.67793 D47 0.91075 0.00008 0.00000 0.15674 0.15664 1.06739 D48 2.92594 0.00003 0.00000 0.16167 0.16240 3.08834 D49 -1.24264 0.00001 0.00000 0.12872 0.12918 -1.11346 D50 -0.86419 0.00016 0.00000 0.17967 0.17938 -0.68481 D51 1.15101 0.00011 0.00000 0.18460 0.18513 1.33613 D52 -3.01757 0.00009 0.00000 0.15165 0.15191 -2.86566 D53 0.04491 -0.00014 0.00000 -0.04832 -0.04807 -0.00316 D54 1.80508 -0.00002 0.00000 -0.04510 -0.04546 1.75961 D55 -1.83916 -0.00002 0.00000 -0.02182 -0.02220 -1.86136 D56 -1.73806 -0.00018 0.00000 -0.04178 -0.04109 -1.77915 D57 0.02210 -0.00006 0.00000 -0.03857 -0.03848 -0.01638 D58 2.66105 -0.00006 0.00000 -0.01529 -0.01522 2.64583 D59 1.89271 -0.00017 0.00000 -0.03630 -0.03573 1.85698 D60 -2.63031 -0.00005 0.00000 -0.03308 -0.03313 -2.66343 D61 0.00864 -0.00005 0.00000 -0.00980 -0.00986 -0.00122 D62 -1.20381 -0.00008 0.00000 -0.02542 -0.02594 -1.22975 D63 1.94409 -0.00004 0.00000 -0.01257 -0.01312 1.93097 D64 0.43832 -0.00003 0.00000 -0.00322 -0.00302 0.43530 D65 -2.69697 0.00001 0.00000 0.00963 0.00980 -2.68717 D66 3.12158 0.00000 0.00000 -0.00647 -0.00633 3.11525 D67 -0.01370 0.00004 0.00000 0.00638 0.00649 -0.00721 D68 1.20003 -0.00006 0.00000 0.00003 0.00030 1.20033 D69 -1.95507 -0.00005 0.00000 -0.00170 -0.00135 -1.95642 D70 -3.12897 0.00001 0.00000 0.01173 0.01157 -3.11741 D71 -0.00088 0.00002 0.00000 0.01000 0.00991 0.00903 D72 -0.45297 -0.00005 0.00000 0.02272 0.02275 -0.43022 D73 2.67512 -0.00004 0.00000 0.02098 0.02109 2.69621 D74 0.07881 -0.00008 0.00000 -0.21029 -0.20969 -0.13088 D75 2.24196 -0.00008 0.00000 -0.21041 -0.21072 2.03124 D76 -2.00852 -0.00003 0.00000 -0.21544 -0.21474 -2.22327 D77 -2.07513 -0.00012 0.00000 -0.23802 -0.23714 -2.31227 D78 0.08801 -0.00012 0.00000 -0.23814 -0.23817 -0.15015 D79 2.12072 -0.00006 0.00000 -0.24317 -0.24219 1.87852 D80 2.17998 -0.00019 0.00000 -0.24994 -0.25002 1.92997 D81 -1.94005 -0.00019 0.00000 -0.25006 -0.25105 -2.19110 D82 0.09265 -0.00013 0.00000 -0.25509 -0.25507 -0.16243 D83 0.01313 -0.00003 0.00000 -0.00019 -0.00028 0.01285 D84 -3.12346 0.00000 0.00000 0.00994 0.00971 -3.11375 D85 -0.00774 0.00001 0.00000 -0.00588 -0.00577 -0.01351 D86 3.12317 0.00002 0.00000 -0.00730 -0.00714 3.11603 Item Value Threshold Converged? Maximum Force 0.001833 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.391598 0.001800 NO RMS Displacement 0.076545 0.001200 NO Predicted change in Energy=-9.931875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.059769 0.770234 -0.155443 2 6 0 -0.731026 0.555425 0.210196 3 6 0 -1.644291 3.099062 0.146801 4 6 0 -2.527906 2.084952 -0.202783 5 1 0 -2.670331 -0.048813 -0.565422 6 1 0 -3.503576 2.317010 -0.656390 7 6 0 0.218378 1.550819 -1.482546 8 1 0 1.194881 1.229664 -1.110662 9 6 0 -0.265842 2.867925 -1.495199 10 1 0 0.267215 3.746162 -1.119918 11 1 0 -1.903611 4.150594 -0.058500 12 1 0 -0.280182 -0.442932 0.087999 13 6 0 -0.651820 2.853264 1.229191 14 1 0 0.162960 3.622800 1.201497 15 1 0 -1.200340 2.992789 2.203937 16 6 0 -0.061988 1.443461 1.201203 17 1 0 1.042104 1.482999 1.002227 18 1 0 -0.180164 0.977716 2.220067 19 6 0 -0.430712 0.830946 -2.607245 20 6 0 -1.221694 2.969689 -2.636491 21 8 0 -1.899903 3.865048 -3.113108 22 8 0 -0.361144 -0.299465 -3.062502 23 8 0 -1.295243 1.695606 -3.276877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394774 0.000000 3 C 2.384830 2.703361 0.000000 4 C 1.396379 2.395575 1.389750 0.000000 5 H 1.100775 2.174302 3.386611 2.169042 0.000000 6 H 2.174406 3.397232 2.171097 1.100701 2.509919 7 C 2.749631 2.181182 2.919137 3.076551 3.427037 8 H 3.422903 2.430716 3.624466 3.926182 4.107512 9 C 3.068131 2.910743 2.156319 2.720353 3.892739 10 H 3.898873 3.598123 2.382681 3.378381 4.830991 11 H 3.385353 3.791093 1.102322 2.162739 4.298819 12 H 2.167479 1.102230 3.796047 3.395145 2.509004 13 C 2.870287 2.514893 1.488954 2.482046 3.964476 14 H 3.862505 3.345247 2.157045 3.402608 4.962891 15 H 3.353362 3.183708 2.107177 2.894632 4.368244 16 C 2.506961 1.489400 2.521202 2.909199 3.485871 17 H 3.386717 2.152138 3.249635 3.815674 4.311165 18 H 3.036283 2.126349 3.307901 3.550783 3.874744 19 C 2.944290 2.846766 3.768540 3.428147 3.155774 20 C 3.419879 3.764712 2.818162 2.900325 3.936906 21 O 4.283831 4.833655 3.358434 3.468879 4.733135 22 O 3.532786 3.402676 4.847275 4.307934 3.410364 23 O 3.344273 3.711878 3.716597 3.334832 3.505118 6 7 8 9 10 6 H 0.000000 7 C 3.888770 0.000000 8 H 4.843984 1.093159 0.000000 9 C 3.389695 1.403352 2.228335 0.000000 10 H 4.059088 2.225626 2.682053 1.093748 0.000000 11 H 2.505871 3.645486 4.386288 2.528167 2.450032 12 H 4.308325 2.586546 2.531833 3.669945 4.393997 13 C 3.460563 3.131633 3.394302 2.751635 2.675855 14 H 4.312809 3.391204 3.483969 2.832999 2.327028 15 H 3.734038 4.205020 4.453342 3.817392 3.710701 16 C 4.007277 2.700489 2.640104 3.056345 3.286094 17 H 4.910173 2.618630 2.133499 3.141000 3.197789 18 H 4.594865 3.767841 3.612198 4.169344 4.361185 19 C 3.931503 1.484751 2.245282 2.326610 3.346301 20 C 3.090918 2.327786 3.345994 1.492165 2.262687 21 O 3.317175 3.535746 4.531305 2.506399 2.946751 22 O 4.744491 2.501132 2.927308 3.535234 4.531618 23 O 3.482791 2.351943 3.333213 2.368201 3.361328 11 12 13 14 15 11 H 0.000000 12 H 4.874163 0.000000 13 C 2.215444 3.507897 0.000000 14 H 2.477271 4.238683 1.121079 0.000000 15 H 2.636991 4.138606 1.127152 1.805654 0.000000 16 C 3.508132 2.201207 1.528473 2.190918 2.168349 17 H 4.113202 2.508678 2.190552 2.321928 2.958399 18 H 4.269577 2.563973 2.173011 2.855116 2.258658 19 C 4.436845 2.984923 4.342454 4.759561 5.330419 20 C 2.916433 4.467133 3.909195 4.132067 4.840530 21 O 3.067928 5.606181 4.630008 4.788518 5.433340 22 O 5.586256 3.154805 5.333181 5.817262 6.267261 23 O 4.093291 4.114133 4.696681 5.088838 5.633028 16 17 18 19 20 16 C 0.000000 17 H 1.122575 0.000000 18 H 1.126484 1.797883 0.000000 19 C 3.874973 3.952550 4.836037 0.000000 20 C 4.289777 4.536000 5.351532 2.280511 0.000000 21 O 5.277812 5.591560 6.303724 3.408840 1.220163 22 O 4.615893 4.654923 5.437783 1.220626 3.407257 23 O 4.651634 4.880484 5.654658 1.394080 1.427862 21 22 23 21 O 0.000000 22 O 4.439989 0.000000 23 O 2.258076 2.213325 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 0.878495 -0.678455 1.460208 2 6 0 1.292925 -1.361376 0.316853 3 6 0 1.314378 1.341489 0.269727 4 6 0 0.875221 0.717621 1.431336 5 1 0 0.401137 -1.215000 2.294447 6 1 0 0.389892 1.294155 2.233588 7 6 0 -0.303571 -0.716384 -1.022080 8 1 0 0.095839 -1.373999 -1.798616 9 6 0 -0.272849 0.686575 -1.034692 10 1 0 0.169310 1.306966 -1.819483 11 1 0 1.149920 2.422363 0.129093 12 1 0 1.141949 -2.450525 0.240238 13 6 0 2.427148 0.727089 -0.505668 14 1 0 2.474632 1.158235 -1.539436 15 1 0 3.381730 1.022387 0.015911 16 6 0 2.356071 -0.798711 -0.561465 17 1 0 2.209584 -1.147161 -1.618489 18 1 0 3.344177 -1.222977 -0.225889 19 6 0 -1.490865 -1.124910 -0.229662 20 6 0 -1.449870 1.155172 -0.246279 21 8 0 -1.911774 2.246833 0.043064 22 8 0 -1.997989 -2.192194 0.076370 23 8 0 -2.155321 0.009973 0.232938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541846 0.8541918 0.6503955 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2938473757 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503000215285E-01 A.U. after 15 cycles Convg = 0.7986D-08 -V/T = 0.9989 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 0.004687340 -0.002841843 -0.000883434 2 6 -0.001856730 -0.001842927 0.000623194 3 6 -0.000202986 0.004881741 0.001105350 4 6 -0.001669783 -0.000906475 -0.001985860 5 1 0.000285490 -0.000286495 0.000404712 6 1 0.000063967 -0.000373330 -0.000071521 7 6 0.002374326 -0.002352680 0.002115133 8 1 -0.000577153 -0.000859627 0.000659323 9 6 -0.001599456 0.002762754 -0.002248091 10 1 -0.000721871 0.000370145 -0.000956778 11 1 -0.000345231 0.000414119 0.000976051 12 1 -0.000180290 -0.000167052 -0.001347152 13 6 0.001705137 -0.003053648 0.001285657 14 1 0.000380328 -0.000985633 -0.000640112 15 1 0.001088957 0.000727247 0.000450567 16 6 -0.002384473 0.004183273 0.001177457 17 1 -0.000351460 0.000741114 0.000454383 18 1 -0.000360267 0.000259288 -0.000459368 19 6 0.003031691 -0.005747931 0.000875519 20 6 0.000865350 -0.007191805 -0.002829115 21 8 0.001474518 -0.004704944 0.000210818 22 8 0.001872729 -0.005102177 0.000484676 23 8 -0.007580133 0.022076886 0.000598589 ------------------------------------------------------------------- Cartesian Forces: Max 0.022076886 RMS 0.003518621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012158079 RMS 0.001801428 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 13 16 17 23 24 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 --- -0.09123 -0.00012 0.00137 0.00702 0.00856 Eigenvalues --- 0.00972 0.01217 0.01363 0.01650 0.01974 Eigenvalues --- 0.02204 0.02477 0.02701 0.02891 0.03066 Eigenvalues --- 0.03348 0.03501 0.03604 0.03658 0.03756 Eigenvalues --- 0.03811 0.03931 0.04330 0.04461 0.05364 Eigenvalues --- 0.05978 0.06265 0.06473 0.06898 0.07280 Eigenvalues --- 0.07804 0.09632 0.09704 0.10045 0.10289 Eigenvalues --- 0.11518 0.13467 0.15181 0.15909 0.19460 Eigenvalues --- 0.24384 0.27566 0.29604 0.30780 0.32023 Eigenvalues --- 0.34330 0.36533 0.38881 0.39299 0.39883 Eigenvalues --- 0.39986 0.40127 0.40379 0.40635 0.40764 Eigenvalues --- 0.42811 0.44568 0.44775 0.48053 0.50798 Eigenvalues --- 0.68216 0.94972 0.95917 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 -0.61968 -0.60024 0.13236 0.12316 -0.12183 D6 R7 D33 D46 D3 1 0.11543 0.11457 -0.10651 0.10412 0.10052 RFO step: Lambda0=2.569868972D-06 Lambda=-2.21968709D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08076696 RMS(Int)= 0.00242193 Iteration 2 RMS(Cart)= 0.00327683 RMS(Int)= 0.00097451 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00097450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63574 -0.00365 0.00000 -0.01848 -0.01807 2.61767 R2 2.63877 0.00247 0.00000 0.00325 0.00345 2.64223 R3 2.08016 -0.00010 0.00000 0.00100 0.00100 2.08117 R4 4.12184 -0.00071 0.00000 0.00538 0.00558 4.12742 R5 2.08291 0.00023 0.00000 -0.00104 -0.00104 2.08187 R6 2.81456 0.00226 0.00000 0.00225 0.00183 2.81639 R7 2.62625 0.00334 0.00000 0.01251 0.01230 2.63855 R8 4.07485 0.00097 0.00000 -0.04772 -0.04794 4.02691 R9 2.08309 0.00029 0.00000 -0.00057 -0.00057 2.08251 R10 2.81371 0.00186 0.00000 0.00323 0.00358 2.81730 R11 2.08002 -0.00011 0.00000 -0.00133 -0.00133 2.07869 R12 2.06577 -0.00004 0.00000 -0.00425 -0.00425 2.06152 R13 2.65195 0.00321 0.00000 0.00828 0.00817 2.66012 R14 2.80577 0.00232 0.00000 -0.00038 -0.00025 2.80552 R15 2.06688 -0.00038 0.00000 0.00055 0.00055 2.06744 R16 2.81978 -0.00181 0.00000 -0.00062 -0.00069 2.81910 R17 2.11853 -0.00038 0.00000 0.00005 0.00005 2.11858 R18 2.13001 -0.00005 0.00000 0.00101 0.00101 2.13101 R19 2.88840 -0.00246 0.00000 -0.01018 -0.01026 2.87813 R20 2.12136 -0.00040 0.00000 0.00107 0.00107 2.12243 R21 2.12875 -0.00048 0.00000 -0.00188 -0.00188 2.12686 R22 2.30665 0.00465 0.00000 0.00051 0.00051 2.30716 R23 2.63443 0.01216 0.00000 0.08933 0.08930 2.72373 R24 2.30577 -0.00435 0.00000 0.00249 0.00249 2.30826 R25 2.69827 -0.01198 0.00000 -0.08705 -0.08716 2.61111 A1 2.06380 0.00071 0.00000 0.01795 0.01771 2.08150 A2 2.10767 -0.00080 0.00000 -0.01098 -0.01095 2.09672 A3 2.09667 0.00016 0.00000 -0.00453 -0.00450 2.09217 A4 1.71220 -0.00036 0.00000 0.00533 0.00466 1.71686 A5 2.09451 -0.00078 0.00000 -0.01979 -0.02046 2.07405 A6 2.10660 -0.00040 0.00000 0.01069 0.01019 2.11679 A7 1.72063 -0.00033 0.00000 0.00556 0.00778 1.72841 A8 1.61957 0.00029 0.00000 -0.06099 -0.06183 1.55774 A9 2.01538 0.00136 0.00000 0.02858 0.02842 2.04380 A10 1.70791 -0.00123 0.00000 -0.04149 -0.04209 1.66582 A11 2.09401 0.00081 0.00000 0.02721 0.02720 2.12121 A12 2.07853 -0.00093 0.00000 -0.01756 -0.01678 2.06175 A13 1.68184 0.00028 0.00000 0.00632 0.00850 1.69034 A14 1.68078 0.00069 0.00000 0.04283 0.04130 1.72208 A15 2.03719 0.00025 0.00000 -0.01223 -0.01279 2.02440 A16 2.05483 -0.00043 0.00000 -0.00458 -0.00546 2.04937 A17 2.10556 -0.00011 0.00000 0.00174 0.00190 2.10746 A18 2.10995 0.00056 0.00000 0.00700 0.00733 2.11727 A19 1.56153 -0.00063 0.00000 0.01905 0.02096 1.58249 A20 1.85993 0.00059 0.00000 0.00672 0.00261 1.86253 A21 1.74804 0.00024 0.00000 -0.08231 -0.08052 1.66753 A22 2.19817 0.00019 0.00000 0.00491 0.00457 2.20274 A23 2.10108 0.00083 0.00000 0.00899 0.00807 2.10914 A24 1.87274 -0.00104 0.00000 0.01034 0.01035 1.88309 A25 1.89053 -0.00069 0.00000 0.00276 -0.00126 1.88926 A26 1.53500 0.00010 0.00000 -0.00942 -0.00772 1.52728 A27 1.73718 0.00027 0.00000 0.03554 0.03739 1.77457 A28 2.19242 0.00025 0.00000 0.02684 0.02698 2.21940 A29 1.86704 0.00053 0.00000 -0.00883 -0.00864 1.85841 A30 2.11750 -0.00067 0.00000 -0.03189 -0.03210 2.08539 A31 1.93175 0.00021 0.00000 -0.00324 -0.00274 1.92901 A32 1.85860 0.00052 0.00000 -0.00382 -0.00356 1.85504 A33 1.97814 -0.00007 0.00000 0.01475 0.01353 1.99167 A34 1.86510 -0.00011 0.00000 0.00069 0.00048 1.86559 A35 1.93073 -0.00030 0.00000 -0.00874 -0.00919 1.92155 A36 1.89421 -0.00022 0.00000 -0.00010 0.00110 1.89530 A37 1.97011 0.00154 0.00000 -0.00451 -0.00564 1.96447 A38 1.92289 -0.00004 0.00000 0.00469 0.00488 1.92777 A39 1.88406 -0.00039 0.00000 0.00457 0.00485 1.88891 A40 1.92869 -0.00112 0.00000 -0.01808 -0.01861 1.91008 A41 1.90107 -0.00039 0.00000 0.01758 0.01880 1.91988 A42 1.85257 0.00034 0.00000 -0.00336 -0.00344 1.84912 A43 2.35551 -0.00119 0.00000 0.00116 0.00108 2.35659 A44 1.91160 -0.00413 0.00000 -0.03462 -0.03475 1.87685 A45 2.01594 0.00532 0.00000 0.03386 0.03377 2.04971 A46 2.35303 0.00098 0.00000 -0.00685 -0.00678 2.34625 A47 1.89144 0.00337 0.00000 0.02572 0.02537 1.91681 A48 2.03863 -0.00435 0.00000 -0.01911 -0.01897 2.01966 A49 1.88185 0.00127 0.00000 0.00698 0.00670 1.88855 D1 -1.12409 -0.00064 0.00000 0.02599 0.02771 -1.09638 D2 -2.95411 0.00022 0.00000 0.02191 0.02174 -2.93237 D3 0.58898 -0.00061 0.00000 -0.04055 -0.04055 0.54843 D4 1.83220 -0.00018 0.00000 0.04043 0.04163 1.87384 D5 0.00219 0.00068 0.00000 0.03635 0.03566 0.03785 D6 -2.73791 -0.00014 0.00000 -0.02611 -0.02663 -2.76454 D7 -0.02368 0.00010 0.00000 -0.00191 -0.00213 -0.02580 D8 2.94785 0.00035 0.00000 0.02609 0.02541 2.97326 D9 -2.98118 -0.00026 0.00000 -0.01553 -0.01530 -2.99648 D10 -0.00965 -0.00001 0.00000 0.01247 0.01224 0.00259 D11 -3.06057 0.00088 0.00000 -0.11354 -0.11321 3.10941 D12 0.99612 0.00077 0.00000 -0.12724 -0.12667 0.86945 D13 -0.95204 0.00162 0.00000 -0.10840 -0.10842 -1.06046 D14 -0.92839 -0.00013 0.00000 -0.13132 -0.13128 -1.05968 D15 3.12829 -0.00023 0.00000 -0.14502 -0.14474 2.98355 D16 1.18013 0.00062 0.00000 -0.12619 -0.12649 1.05364 D17 1.10116 0.00128 0.00000 -0.11320 -0.11290 0.98826 D18 -1.12533 0.00117 0.00000 -0.12690 -0.12636 -1.25169 D19 -3.07350 0.00202 0.00000 -0.10807 -0.10811 3.10158 D20 -0.47814 -0.00005 0.00000 0.08171 0.08123 -0.39691 D21 -2.64344 0.00033 0.00000 0.10508 0.10586 -2.53758 D22 1.62401 0.00016 0.00000 0.10401 0.10460 1.72861 D23 1.28696 -0.00035 0.00000 0.05226 0.05004 1.33700 D24 -0.87834 0.00002 0.00000 0.07563 0.07467 -0.80367 D25 -2.89407 -0.00014 0.00000 0.07456 0.07341 -2.82067 D26 3.04770 -0.00039 0.00000 0.03235 0.03058 3.07827 D27 0.88239 -0.00001 0.00000 0.05571 0.05520 0.93760 D28 -1.13334 -0.00018 0.00000 0.05465 0.05394 -1.07940 D29 1.15642 0.00037 0.00000 0.03257 0.03102 1.18744 D30 -1.81466 0.00019 0.00000 0.00504 0.00389 -1.81077 D31 2.93749 0.00016 0.00000 0.02155 0.02113 2.95863 D32 -0.03358 -0.00003 0.00000 -0.00598 -0.00600 -0.03959 D33 -0.61937 0.00054 0.00000 0.01161 0.01152 -0.60785 D34 2.69273 0.00035 0.00000 -0.01592 -0.01561 2.67712 D35 -1.00244 0.00030 0.00000 -0.12773 -0.12709 -1.12954 D36 3.06397 0.00014 0.00000 -0.15344 -0.15280 2.91117 D37 0.94459 0.00079 0.00000 -0.12156 -0.12097 0.82362 D38 -3.12350 -0.00033 0.00000 -0.14833 -0.14803 3.01166 D39 0.94291 -0.00049 0.00000 -0.17404 -0.17373 0.76918 D40 -1.17646 0.00015 0.00000 -0.14216 -0.14191 -1.31837 D41 1.10241 -0.00076 0.00000 -0.14488 -0.14492 0.95749 D42 -1.11437 -0.00092 0.00000 -0.17060 -0.17062 -1.28499 D43 3.04944 -0.00028 0.00000 -0.13871 -0.13880 2.91065 D44 2.85878 -0.00126 0.00000 0.03112 0.03050 2.88928 D45 -1.40346 -0.00099 0.00000 0.02813 0.02769 -1.37577 D46 0.67793 -0.00096 0.00000 0.03405 0.03459 0.71252 D47 1.06739 -0.00001 0.00000 0.05830 0.05959 1.12698 D48 3.08834 0.00026 0.00000 0.05531 0.05678 -3.13806 D49 -1.11346 0.00028 0.00000 0.06124 0.06368 -1.04977 D50 -0.68481 -0.00075 0.00000 0.03082 0.03093 -0.65389 D51 1.33613 -0.00048 0.00000 0.02783 0.02812 1.36426 D52 -2.86566 -0.00045 0.00000 0.03375 0.03502 -2.83064 D53 -0.00316 0.00034 0.00000 0.13980 0.14045 0.13729 D54 1.75961 0.00005 0.00000 0.14236 0.14210 1.90171 D55 -1.86136 0.00009 0.00000 0.10225 0.10241 -1.75895 D56 -1.77915 0.00061 0.00000 0.10711 0.10844 -1.67071 D57 -0.01638 0.00031 0.00000 0.10967 0.11009 0.09371 D58 2.64583 0.00036 0.00000 0.06955 0.07040 2.71623 D59 1.85698 0.00044 0.00000 0.05438 0.05545 1.91242 D60 -2.66343 0.00015 0.00000 0.05693 0.05710 -2.60634 D61 -0.00122 0.00019 0.00000 0.01682 0.01741 0.01618 D62 -1.22975 0.00047 0.00000 -0.02520 -0.02751 -1.25727 D63 1.93097 0.00030 0.00000 -0.05379 -0.05606 1.87491 D64 0.43530 0.00006 0.00000 -0.05042 -0.05007 0.38522 D65 -2.68717 -0.00010 0.00000 -0.07901 -0.07862 -2.76579 D66 3.11525 0.00004 0.00000 -0.00262 -0.00172 3.11353 D67 -0.00721 -0.00012 0.00000 -0.03121 -0.03027 -0.03748 D68 1.20033 0.00016 0.00000 0.00986 0.01207 1.21240 D69 -1.95642 0.00037 0.00000 -0.01154 -0.00832 -1.96475 D70 -3.11741 -0.00032 0.00000 0.02438 0.02299 -3.09441 D71 0.00903 -0.00011 0.00000 0.00298 0.00260 0.01162 D72 -0.43022 0.00001 0.00000 0.00555 0.00598 -0.42424 D73 2.69621 0.00022 0.00000 -0.01584 -0.01442 2.68179 D74 -0.13088 0.00007 0.00000 -0.07640 -0.07635 -0.20722 D75 2.03124 0.00029 0.00000 -0.08729 -0.08788 1.94336 D76 -2.22327 -0.00015 0.00000 -0.09129 -0.09181 -2.31508 D77 -2.31227 0.00009 0.00000 -0.07642 -0.07568 -2.38795 D78 -0.15015 0.00031 0.00000 -0.08731 -0.08721 -0.23736 D79 1.87852 -0.00013 0.00000 -0.09131 -0.09114 1.78739 D80 1.92997 0.00053 0.00000 -0.07224 -0.07172 1.85824 D81 -2.19110 0.00075 0.00000 -0.08313 -0.08325 -2.27436 D82 -0.16243 0.00031 0.00000 -0.08713 -0.08718 -0.24961 D83 0.01285 0.00006 0.00000 0.03285 0.03182 0.04467 D84 -3.11375 -0.00001 0.00000 0.01067 0.00932 -3.10442 D85 -0.01351 0.00002 0.00000 -0.02250 -0.02177 -0.03528 D86 3.11603 0.00023 0.00000 -0.03947 -0.03790 3.07813 Item Value Threshold Converged? Maximum Force 0.012158 0.000450 NO RMS Force 0.001801 0.000300 NO Maximum Displacement 0.295875 0.001800 NO RMS Displacement 0.080882 0.001200 NO Predicted change in Energy=-1.197490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082731 0.831283 -0.198447 2 6 0 -0.778261 0.553488 0.175716 3 6 0 -1.607060 3.142702 0.167178 4 6 0 -2.518476 2.159626 -0.223234 5 1 0 -2.716178 0.038135 -0.625689 6 1 0 -3.491104 2.424331 -0.663592 7 6 0 0.246902 1.602486 -1.442643 8 1 0 1.216047 1.339834 -1.016196 9 6 0 -0.311386 2.893158 -1.506114 10 1 0 0.165337 3.834388 -1.216728 11 1 0 -1.814294 4.214208 0.014288 12 1 0 -0.380631 -0.459537 0.004339 13 6 0 -0.639113 2.812793 1.252014 14 1 0 0.186400 3.570583 1.286075 15 1 0 -1.207677 2.903870 2.221608 16 6 0 -0.056880 1.408408 1.160561 17 1 0 1.033811 1.472168 0.900229 18 1 0 -0.105885 0.905132 2.166064 19 6 0 -0.347588 0.794042 -2.536760 20 6 0 -1.281267 2.879419 -2.639522 21 8 0 -2.000083 3.718676 -3.160063 22 8 0 -0.204573 -0.348740 -2.941951 23 8 0 -1.309311 1.624502 -3.217103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385211 0.000000 3 C 2.388012 2.718641 0.000000 4 C 1.398207 2.401497 1.396259 0.000000 5 H 1.101307 2.159482 3.390740 2.168359 0.000000 6 H 2.176620 3.400589 2.180793 1.099996 2.509159 7 C 2.751357 2.184135 2.898442 3.073219 3.448833 8 H 3.436462 2.452807 3.552554 3.904805 4.160446 9 C 3.016452 2.919004 2.130951 2.656143 3.835275 10 H 3.887074 3.686948 2.352662 3.315827 4.802499 11 H 3.400220 3.807925 1.102019 2.184856 4.320018 12 H 2.145805 1.101680 3.808775 3.388537 2.469695 13 C 2.848552 2.506440 1.490849 2.476890 3.941916 14 H 3.854416 3.356536 2.156737 3.403699 4.955603 15 H 3.304239 3.145531 2.106473 2.872167 4.312205 16 C 2.506800 1.490368 2.529356 2.922100 3.484280 17 H 3.366103 2.156964 3.209711 3.788602 4.295031 18 H 3.082902 2.130077 3.354965 3.619819 3.919082 19 C 2.912012 2.756968 3.796545 3.453979 3.135889 20 C 3.285735 3.686263 2.837785 2.808422 3.766615 21 O 4.137032 4.758013 3.399521 3.365164 4.525729 22 O 3.527994 3.295904 4.880965 4.363195 3.438444 23 O 3.215534 3.597264 3.721148 3.272872 3.348322 6 7 8 9 10 6 H 0.000000 7 C 3.905770 0.000000 8 H 4.843319 1.090910 0.000000 9 C 3.322688 1.407675 2.232910 0.000000 10 H 3.957750 2.244789 2.714223 1.094040 0.000000 11 H 2.544578 3.632116 4.301963 2.513071 2.361907 12 H 4.293933 2.596054 2.613161 3.677884 4.497430 13 C 3.457499 3.083999 3.279635 2.778693 2.790248 14 H 4.317307 3.364963 3.367027 2.915994 2.516756 15 H 3.710576 4.151642 4.336360 3.833975 3.817484 16 C 4.019145 2.628045 2.522562 3.062746 3.403860 17 H 4.881291 2.474926 1.929613 3.101492 3.288744 18 H 4.666329 3.692361 3.473219 4.180834 4.483011 19 C 4.006032 1.484618 2.248323 2.338766 3.353995 20 C 2.999131 2.323441 3.352922 1.491801 2.242537 21 O 3.182898 3.532241 4.538562 2.503742 2.911869 22 O 4.866429 2.501806 2.928818 3.547244 4.540021 23 O 3.452588 2.360294 3.361913 2.352195 3.325610 11 12 13 14 15 11 H 0.000000 12 H 4.888699 0.000000 13 C 2.208388 3.511645 0.000000 14 H 2.456516 4.266877 1.121106 0.000000 15 H 2.637657 4.112516 1.127684 1.806427 0.000000 16 C 3.503564 2.220559 1.523042 2.179436 2.164846 17 H 4.051589 2.556315 2.172488 2.295720 2.969861 18 H 4.301021 2.571160 2.181511 2.822134 2.282976 19 C 4.511829 2.833679 4.302923 4.754828 5.275716 20 C 3.018027 4.353134 3.944725 4.247596 4.861748 21 O 3.218162 5.485756 4.705240 4.956892 5.500381 22 O 5.670189 2.953624 5.270053 5.778422 6.184499 23 O 4.171746 3.947576 4.672709 5.128645 5.588084 16 17 18 19 20 16 C 0.000000 17 H 1.123140 0.000000 18 H 1.125488 1.795209 0.000000 19 C 3.759273 3.765768 4.710341 0.000000 20 C 4.254836 4.457553 5.326630 2.287163 0.000000 21 O 5.270784 5.544120 6.314399 3.416538 1.221479 22 O 4.465421 4.428504 5.260585 1.220895 3.416394 23 O 4.558423 4.739815 5.562752 1.441333 1.381739 21 22 23 21 O 0.000000 22 O 4.451438 0.000000 23 O 2.205897 2.278122 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 0.800052 -0.517987 1.498345 2 6 0 1.216596 -1.326448 0.453504 3 6 0 1.353754 1.371367 0.146916 4 6 0 0.849574 0.871353 1.349134 5 1 0 0.286427 -0.958388 2.367317 6 1 0 0.382368 1.533846 2.092647 7 6 0 -0.270086 -0.722289 -1.028121 8 1 0 0.183239 -1.380845 -1.770338 9 6 0 -0.267802 0.685158 -1.053344 10 1 0 0.111475 1.331241 -1.850620 11 1 0 1.268360 2.438522 -0.114490 12 1 0 0.992463 -2.404335 0.493780 13 6 0 2.458079 0.622250 -0.517854 14 1 0 2.586860 0.969002 -1.576181 15 1 0 3.402754 0.895928 0.033836 16 6 0 2.294452 -0.891488 -0.479360 17 1 0 2.093012 -1.272181 -1.516634 18 1 0 3.257562 -1.374650 -0.154248 19 6 0 -1.447254 -1.162428 -0.237778 20 6 0 -1.445320 1.124703 -0.249776 21 8 0 -1.938682 2.208600 0.021832 22 8 0 -1.926093 -2.242562 0.069808 23 8 0 -2.112322 0.021052 0.246477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2519540 0.8751022 0.6597950 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7836379489 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.469866688911E-01 A.U. after 15 cycles Convg = 0.9772D-08 -V/T = 0.9990 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 -0.007427374 -0.000092473 -0.001633144 2 6 0.007070539 -0.000313208 0.001402572 3 6 -0.001174414 -0.002222968 -0.000478813 4 6 0.001189450 0.001253541 0.002109304 5 1 -0.000536197 0.000005660 -0.000098586 6 1 0.000585404 0.000088544 -0.000958220 7 6 -0.001557819 -0.000442779 -0.005282747 8 1 0.001465395 -0.000811783 -0.002438453 9 6 0.002210526 0.001331062 0.000599276 10 1 0.001926039 -0.001320874 0.000843623 11 1 -0.002523424 -0.000698048 0.000291730 12 1 0.002229928 -0.000227641 0.000851638 13 6 0.000907058 0.000647333 0.002699220 14 1 0.000306451 -0.000306289 -0.000863369 15 1 0.001022637 0.000740696 0.000376739 16 6 -0.002471963 0.000294949 0.002674184 17 1 0.000562940 -0.001137721 0.003244741 18 1 -0.001347154 0.001182839 0.000182846 19 6 -0.009685266 0.008616970 -0.004487638 20 6 0.000819298 0.012097565 0.003337475 21 8 -0.002899227 0.005845587 0.000582910 22 8 -0.004013716 0.008968437 -0.000723606 23 8 0.013340888 -0.033499399 -0.002231683 ------------------------------------------------------------------- Cartesian Forces: Max 0.033499399 RMS 0.005413413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019264002 RMS 0.002780034 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 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 --- -0.09165 -0.00159 0.00153 0.00716 0.00931 Eigenvalues --- 0.00979 0.01212 0.01380 0.01700 0.01980 Eigenvalues --- 0.02208 0.02481 0.02703 0.02887 0.03067 Eigenvalues --- 0.03373 0.03513 0.03608 0.03658 0.03755 Eigenvalues --- 0.03828 0.03939 0.04321 0.04418 0.05363 Eigenvalues --- 0.06055 0.06287 0.06469 0.07012 0.07330 Eigenvalues --- 0.07785 0.09608 0.09748 0.10101 0.10356 Eigenvalues --- 0.11486 0.13464 0.15186 0.15744 0.19522 Eigenvalues --- 0.25904 0.27589 0.29622 0.30744 0.32299 Eigenvalues --- 0.34313 0.36575 0.38830 0.39315 0.39882 Eigenvalues --- 0.39987 0.40127 0.40383 0.40635 0.40766 Eigenvalues --- 0.42784 0.44550 0.44815 0.48003 0.50825 Eigenvalues --- 0.68366 0.95262 0.95918 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 -0.61617 -0.60011 0.13197 0.12268 -0.11984 D6 R7 D33 D3 D46 1 0.11722 0.11031 -0.10665 0.10310 0.10244 RFO step: Lambda0=9.099101240D-05 Lambda=-6.19683324D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08832645 RMS(Int)= 0.00280742 Iteration 2 RMS(Cart)= 0.00401293 RMS(Int)= 0.00115896 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00115895 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61767 0.00643 0.00000 0.01024 0.01016 2.62783 R2 2.64223 -0.00142 0.00000 -0.00095 -0.00097 2.64126 R3 2.08117 0.00034 0.00000 -0.00058 -0.00058 2.08059 R4 4.12742 0.00523 0.00000 -0.04691 -0.04692 4.08050 R5 2.08187 0.00088 0.00000 0.00130 0.00130 2.08317 R6 2.81639 0.00273 0.00000 0.00085 0.00093 2.81732 R7 2.63855 -0.00224 0.00000 -0.00329 -0.00323 2.63532 R8 4.02691 0.00376 0.00000 0.05814 0.05804 4.08495 R9 2.08251 -0.00024 0.00000 -0.00006 -0.00006 2.08245 R10 2.81730 0.00284 0.00000 -0.00129 -0.00120 2.81609 R11 2.07869 -0.00011 0.00000 0.00076 0.00076 2.07945 R12 2.06152 0.00054 0.00000 0.00346 0.00346 2.06498 R13 2.66012 -0.00095 0.00000 0.00081 0.00051 2.66063 R14 2.80552 0.00034 0.00000 0.00826 0.00835 2.81387 R15 2.06744 -0.00007 0.00000 -0.00242 -0.00242 2.06501 R16 2.81910 0.00205 0.00000 -0.00516 -0.00532 2.81377 R17 2.11858 -0.00001 0.00000 0.00125 0.00125 2.11984 R18 2.13101 -0.00013 0.00000 -0.00146 -0.00146 2.12955 R19 2.87813 -0.00015 0.00000 -0.00004 0.00016 2.87829 R20 2.12243 -0.00027 0.00000 -0.00026 -0.00026 2.12217 R21 2.12686 -0.00031 0.00000 0.00010 0.00010 2.12697 R22 2.30716 -0.00862 0.00000 -0.00089 -0.00089 2.30627 R23 2.72373 -0.01839 0.00000 -0.04485 -0.04469 2.67904 R24 2.30826 0.00547 0.00000 -0.00118 -0.00118 2.30708 R25 2.61111 0.01926 0.00000 0.03754 0.03756 2.64867 A1 2.08150 -0.00105 0.00000 -0.01263 -0.01325 2.06825 A2 2.09672 0.00091 0.00000 0.00701 0.00730 2.10402 A3 2.09217 0.00015 0.00000 0.00520 0.00542 2.09759 A4 1.71686 -0.00248 0.00000 -0.01820 -0.01883 1.69803 A5 2.07405 0.00071 0.00000 0.01344 0.01280 2.08685 A6 2.11679 -0.00107 0.00000 -0.01297 -0.01288 2.10392 A7 1.72841 -0.00031 0.00000 -0.01054 -0.00817 1.72024 A8 1.55774 0.00403 0.00000 0.06885 0.06732 1.62505 A9 2.04380 -0.00004 0.00000 -0.01402 -0.01422 2.02958 A10 1.66582 -0.00126 0.00000 0.02618 0.02549 1.69131 A11 2.12121 -0.00112 0.00000 -0.01683 -0.01730 2.10391 A12 2.06175 0.00065 0.00000 0.01356 0.01415 2.07590 A13 1.69034 -0.00002 0.00000 0.00318 0.00548 1.69582 A14 1.72208 0.00245 0.00000 -0.04730 -0.04901 1.67307 A15 2.02440 0.00002 0.00000 0.00973 0.00970 2.03410 A16 2.04937 0.00099 0.00000 0.01023 0.00978 2.05915 A17 2.10746 -0.00043 0.00000 -0.00576 -0.00572 2.10175 A18 2.11727 -0.00059 0.00000 -0.00628 -0.00606 2.11121 A19 1.58249 0.00017 0.00000 -0.02838 -0.02630 1.55619 A20 1.86253 -0.00089 0.00000 0.01190 0.00688 1.86942 A21 1.66753 0.00138 0.00000 0.07286 0.07530 1.74283 A22 2.20274 -0.00031 0.00000 -0.00108 -0.00113 2.20160 A23 2.10914 0.00009 0.00000 -0.00767 -0.00827 2.10087 A24 1.88309 -0.00002 0.00000 -0.01259 -0.01300 1.87009 A25 1.88926 0.00072 0.00000 0.00257 -0.00224 1.88702 A26 1.52728 0.00021 0.00000 0.00563 0.00798 1.53526 A27 1.77457 0.00018 0.00000 -0.04643 -0.04441 1.73015 A28 2.21940 -0.00067 0.00000 -0.01269 -0.01295 2.20644 A29 1.85841 -0.00092 0.00000 0.00770 0.00820 1.86660 A30 2.08539 0.00109 0.00000 0.02319 0.02267 2.10807 A31 1.92901 0.00065 0.00000 -0.00302 -0.00242 1.92659 A32 1.85504 -0.00032 0.00000 0.01188 0.01232 1.86736 A33 1.99167 -0.00014 0.00000 -0.00875 -0.01047 1.98120 A34 1.86559 -0.00011 0.00000 -0.00394 -0.00420 1.86139 A35 1.92155 -0.00053 0.00000 0.00033 -0.00013 1.92142 A36 1.89530 0.00047 0.00000 0.00429 0.00577 1.90108 A37 1.96447 -0.00036 0.00000 0.01604 0.01503 1.97950 A38 1.92777 0.00047 0.00000 -0.00911 -0.00888 1.91889 A39 1.88891 0.00092 0.00000 -0.00681 -0.00645 1.88246 A40 1.91008 -0.00019 0.00000 0.00511 0.00444 1.91452 A41 1.91988 -0.00025 0.00000 -0.01252 -0.01115 1.90872 A42 1.84912 -0.00060 0.00000 0.00640 0.00623 1.85535 A43 2.35659 0.00215 0.00000 -0.00338 -0.00340 2.35319 A44 1.87685 0.00666 0.00000 0.01927 0.01922 1.89608 A45 2.04971 -0.00881 0.00000 -0.01579 -0.01580 2.03392 A46 2.34625 -0.00211 0.00000 0.00436 0.00453 2.35078 A47 1.91681 -0.00370 0.00000 -0.00988 -0.01032 1.90649 A48 2.01966 0.00580 0.00000 0.00589 0.00610 2.02576 A49 1.88855 -0.00201 0.00000 -0.00330 -0.00337 1.88519 D1 -1.09638 -0.00169 0.00000 -0.04364 -0.04130 -1.13768 D2 -2.93237 -0.00003 0.00000 -0.02414 -0.02379 -2.95616 D3 0.54843 0.00134 0.00000 0.02422 0.02411 0.57254 D4 1.87384 -0.00170 0.00000 -0.04592 -0.04433 1.82951 D5 0.03785 -0.00004 0.00000 -0.02642 -0.02681 0.01104 D6 -2.76454 0.00133 0.00000 0.02194 0.02109 -2.74345 D7 -0.02580 -0.00006 0.00000 0.00447 0.00428 -0.02153 D8 2.97326 -0.00035 0.00000 -0.01015 -0.01101 2.96224 D9 -2.99648 -0.00013 0.00000 0.00656 0.00709 -2.98938 D10 0.00259 -0.00041 0.00000 -0.00806 -0.00820 -0.00562 D11 3.10941 0.00103 0.00000 0.13397 0.13403 -3.03975 D12 0.86945 0.00152 0.00000 0.14326 0.14375 1.01320 D13 -1.06046 0.00123 0.00000 0.12809 0.12750 -0.93296 D14 -1.05968 0.00101 0.00000 0.14023 0.14032 -0.91935 D15 2.98355 0.00150 0.00000 0.14952 0.15004 3.13359 D16 1.05364 0.00122 0.00000 0.13435 0.13379 1.18743 D17 0.98826 0.00164 0.00000 0.13715 0.13745 1.12571 D18 -1.25169 0.00213 0.00000 0.14644 0.14716 -1.10453 D19 3.10158 0.00185 0.00000 0.13126 0.13091 -3.05069 D20 -0.39691 -0.00143 0.00000 -0.07023 -0.07081 -0.46772 D21 -2.53758 -0.00128 0.00000 -0.08155 -0.08070 -2.61828 D22 1.72861 -0.00134 0.00000 -0.08038 -0.07973 1.64888 D23 1.33700 -0.00196 0.00000 -0.05046 -0.05334 1.28367 D24 -0.80367 -0.00180 0.00000 -0.06178 -0.06322 -0.86690 D25 -2.82067 -0.00187 0.00000 -0.06062 -0.06226 -2.88292 D26 3.07827 -0.00024 0.00000 -0.02779 -0.02946 3.04881 D27 0.93760 -0.00008 0.00000 -0.03911 -0.03935 0.89825 D28 -1.07940 -0.00014 0.00000 -0.03794 -0.03838 -1.11778 D29 1.18744 0.00123 0.00000 -0.03310 -0.03544 1.15200 D30 -1.81077 0.00151 0.00000 -0.01845 -0.02010 -1.83087 D31 2.95863 0.00015 0.00000 -0.01614 -0.01676 2.94186 D32 -0.03959 0.00042 0.00000 -0.00149 -0.00142 -0.04101 D33 -0.60785 -0.00103 0.00000 0.00363 0.00353 -0.60433 D34 2.67712 -0.00075 0.00000 0.01828 0.01887 2.69599 D35 -1.12954 -0.00052 0.00000 0.14211 0.14193 -0.98761 D36 2.91117 -0.00003 0.00000 0.15302 0.15320 3.06438 D37 0.82362 -0.00120 0.00000 0.13122 0.13131 0.95493 D38 3.01166 0.00089 0.00000 0.15342 0.15313 -3.11840 D39 0.76918 0.00138 0.00000 0.16433 0.16440 0.93359 D40 -1.31837 0.00020 0.00000 0.14253 0.14251 -1.17586 D41 0.95749 0.00034 0.00000 0.15281 0.15210 1.10958 D42 -1.28499 0.00083 0.00000 0.16372 0.16337 -1.12162 D43 2.91065 -0.00034 0.00000 0.14192 0.14148 3.05213 D44 2.88928 0.00045 0.00000 -0.06339 -0.06410 2.82518 D45 -1.37577 0.00047 0.00000 -0.06297 -0.06343 -1.43920 D46 0.71252 0.00075 0.00000 -0.05471 -0.05410 0.65842 D47 1.12698 0.00033 0.00000 -0.07019 -0.06870 1.05828 D48 -3.13806 0.00035 0.00000 -0.06977 -0.06803 3.07709 D49 -1.04977 0.00063 0.00000 -0.06151 -0.05871 -1.10848 D50 -0.65389 -0.00095 0.00000 -0.05124 -0.05121 -0.70510 D51 1.36426 -0.00093 0.00000 -0.05082 -0.05055 1.31371 D52 -2.83064 -0.00065 0.00000 -0.04255 -0.04122 -2.87186 D53 0.13729 -0.00157 0.00000 -0.15427 -0.15439 -0.01710 D54 1.90171 -0.00100 0.00000 -0.15069 -0.15180 1.74991 D55 -1.75895 -0.00166 0.00000 -0.10611 -0.10676 -1.86571 D56 -1.67071 -0.00091 0.00000 -0.12579 -0.12457 -1.79528 D57 0.09371 -0.00035 0.00000 -0.12221 -0.12198 -0.02827 D58 2.71623 -0.00100 0.00000 -0.07763 -0.07694 2.63929 D59 1.91242 -0.00038 0.00000 -0.07305 -0.07240 1.84002 D60 -2.60634 0.00018 0.00000 -0.06947 -0.06981 -2.67615 D61 0.01618 -0.00048 0.00000 -0.02489 -0.02477 -0.00859 D62 -1.25727 -0.00067 0.00000 0.05424 0.05128 -1.20598 D63 1.87491 -0.00017 0.00000 0.06768 0.06430 1.93921 D64 0.38522 0.00038 0.00000 0.06400 0.06434 0.44956 D65 -2.76579 0.00088 0.00000 0.07745 0.07735 -2.68844 D66 3.11353 -0.00023 0.00000 0.01673 0.01804 3.13157 D67 -0.03748 0.00027 0.00000 0.03018 0.03106 -0.00642 D68 1.21240 -0.00052 0.00000 0.00946 0.01221 1.22461 D69 -1.96475 -0.00048 0.00000 0.02355 0.02717 -1.93757 D70 -3.09441 0.00003 0.00000 -0.00406 -0.00546 -3.09987 D71 0.01162 0.00006 0.00000 0.01002 0.00951 0.02113 D72 -0.42424 -0.00113 0.00000 0.02413 0.02417 -0.40007 D73 2.68179 -0.00110 0.00000 0.03821 0.03914 2.72093 D74 -0.20722 0.00123 0.00000 0.08055 0.08064 -0.12659 D75 1.94336 0.00145 0.00000 0.08368 0.08301 2.02638 D76 -2.31508 0.00047 0.00000 0.08723 0.08670 -2.22838 D77 -2.38795 0.00090 0.00000 0.09095 0.09179 -2.29615 D78 -0.23736 0.00112 0.00000 0.09409 0.09417 -0.14319 D79 1.78739 0.00014 0.00000 0.09763 0.09786 1.88524 D80 1.85824 0.00106 0.00000 0.09303 0.09358 1.95182 D81 -2.27436 0.00128 0.00000 0.09616 0.09595 -2.17840 D82 -0.24961 0.00030 0.00000 0.09970 0.09964 -0.14997 D83 0.04467 -0.00033 0.00000 -0.02373 -0.02499 0.01968 D84 -3.10442 0.00012 0.00000 -0.01298 -0.01464 -3.11906 D85 -0.03528 0.00019 0.00000 0.00906 0.01015 -0.02513 D86 3.07813 0.00008 0.00000 0.02027 0.02203 3.10016 Item Value Threshold Converged? Maximum Force 0.019264 0.000450 NO RMS Force 0.002780 0.000300 NO Maximum Displacement 0.388149 0.001800 NO RMS Displacement 0.088086 0.001200 NO Predicted change in Energy=-4.470201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038703 0.763455 -0.175903 2 6 0 -0.718307 0.553549 0.206498 3 6 0 -1.652207 3.102942 0.147727 4 6 0 -2.519682 2.075026 -0.220580 5 1 0 -2.638491 -0.060574 -0.592351 6 1 0 -3.496999 2.294889 -0.675972 7 6 0 0.213523 1.540584 -1.472807 8 1 0 1.188070 1.208325 -1.106815 9 6 0 -0.259590 2.866562 -1.488587 10 1 0 0.267796 3.748044 -1.115794 11 1 0 -1.915844 4.155041 -0.047091 12 1 0 -0.267719 -0.444650 0.080861 13 6 0 -0.658545 2.854826 1.230227 14 1 0 0.160504 3.620364 1.191791 15 1 0 -1.194695 3.004516 2.210053 16 6 0 -0.065470 1.452215 1.200916 17 1 0 1.037326 1.511804 0.997378 18 1 0 -0.174231 0.979784 2.216705 19 6 0 -0.454610 0.822677 -2.593270 20 6 0 -1.212785 2.973792 -2.627444 21 8 0 -1.870645 3.879822 -3.114078 22 8 0 -0.409973 -0.314176 -3.034868 23 8 0 -1.322729 1.726139 -3.256566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390589 0.000000 3 C 2.393180 2.715701 0.000000 4 C 1.397697 2.396298 1.394551 0.000000 5 H 1.100999 2.168505 3.395335 2.170972 0.000000 6 H 2.173013 3.395902 2.175933 1.100396 2.508433 7 C 2.712639 2.159308 2.923704 3.053541 3.387166 8 H 3.387708 2.405784 3.637392 3.909476 4.064154 9 C 3.051465 2.904095 2.161662 2.709684 3.876924 10 H 3.887300 3.595227 2.387270 3.372007 4.819343 11 H 3.396254 3.803833 1.101985 2.172827 4.311721 12 H 2.159127 1.102368 3.808764 3.392782 2.494251 13 C 2.873303 2.519418 1.490212 2.485308 3.967560 14 H 3.856038 3.338932 2.154929 3.400920 4.956495 15 H 3.380457 3.201315 2.114756 2.920192 4.396907 16 C 2.502732 1.490860 2.520286 2.903739 3.482064 17 H 3.376177 2.150812 3.238397 3.801703 4.302469 18 H 3.040991 2.125706 3.312534 3.555426 3.878881 19 C 2.890764 2.825008 3.761238 3.385640 3.090816 20 C 3.402614 3.759430 2.812712 2.882491 3.921941 21 O 4.286356 4.839236 3.360153 3.471436 4.740824 22 O 3.462330 3.369640 4.832055 4.251985 3.316096 23 O 3.306034 3.705821 3.686916 3.282016 3.467220 6 7 8 9 10 6 H 0.000000 7 C 3.869353 0.000000 8 H 4.828676 1.092743 0.000000 9 C 3.386440 1.407943 2.234104 0.000000 10 H 4.059407 2.236803 2.701325 1.092759 0.000000 11 H 2.521053 3.660909 4.409130 2.545834 2.464966 12 H 4.301873 2.566443 2.502443 3.664336 4.392886 13 C 3.464671 3.129557 3.403338 2.747955 2.675773 14 H 4.315409 3.380588 3.486748 2.815870 2.313603 15 H 3.759430 4.205905 4.461556 3.817512 3.708500 16 C 4.001025 2.689692 2.637511 3.044913 3.278574 17 H 4.896267 2.604092 2.131303 3.114063 3.171505 18 H 4.597594 3.751979 3.599149 4.158895 4.354791 19 C 3.885817 1.489036 2.248704 2.331485 3.355977 20 C 3.080063 2.328439 3.345637 1.488984 2.253147 21 O 3.331876 3.536886 4.530092 2.502881 2.929750 22 O 4.679886 2.503780 2.930724 3.539872 4.543551 23 O 3.422045 2.361418 3.345694 2.357240 3.346756 11 12 13 14 15 11 H 0.000000 12 H 4.887724 0.000000 13 C 2.214250 3.515725 0.000000 14 H 2.476273 4.235786 1.121770 0.000000 15 H 2.634096 4.158063 1.126909 1.803522 0.000000 16 C 3.505236 2.212131 1.523127 2.179913 2.168674 17 H 4.098638 2.524056 2.175754 2.291864 2.946301 18 H 4.270860 2.568965 2.173357 2.852221 2.267363 19 C 4.441045 2.965134 4.334783 4.746799 5.327294 20 C 2.923673 4.462489 3.899097 4.109809 4.837629 21 O 3.079642 5.610531 4.625234 4.767954 5.437779 22 O 5.582863 3.121703 5.319342 5.802646 6.256094 23 O 4.068425 4.118712 4.674011 5.057266 5.615564 16 17 18 19 20 16 C 0.000000 17 H 1.123004 0.000000 18 H 1.125542 1.799353 0.000000 19 C 3.865695 3.948863 4.820700 0.000000 20 C 4.276432 4.509961 5.340453 2.281073 0.000000 21 O 5.269830 5.564879 6.301213 3.409184 1.220853 22 O 4.602248 4.657026 5.413772 1.220425 3.408993 23 O 4.639491 4.869480 5.642055 1.417687 1.401613 21 22 23 21 O 0.000000 22 O 4.441785 0.000000 23 O 2.226851 2.246143 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 0.851316 -0.712242 1.432465 2 6 0 1.296847 -1.363063 0.287183 3 6 0 1.297136 1.352560 0.307676 4 6 0 0.837031 0.685345 1.442533 5 1 0 0.366880 -1.276626 2.244248 6 1 0 0.338140 1.231609 2.257134 7 6 0 -0.283786 -0.710442 -1.031262 8 1 0 0.120894 -1.359583 -1.811606 9 6 0 -0.268185 0.697415 -1.031480 10 1 0 0.171187 1.341237 -1.797357 11 1 0 1.133865 2.436041 0.190283 12 1 0 1.153162 -2.451644 0.189405 13 6 0 2.421257 0.760241 -0.470939 14 1 0 2.461553 1.205839 -1.499621 15 1 0 3.375431 1.059924 0.048355 16 6 0 2.364000 -0.759152 -0.560837 17 1 0 2.224684 -1.069966 -1.630942 18 1 0 3.350728 -1.189827 -0.232611 19 6 0 -1.469671 -1.136246 -0.237792 20 6 0 -1.452397 1.144740 -0.247506 21 8 0 -1.934954 2.229998 0.035048 22 8 0 -1.957056 -2.211584 0.071307 23 8 0 -2.140218 0.021343 0.231452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2554518 0.8625951 0.6538790 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9408842180 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.510016211373E-01 A.U. after 15 cycles Convg = 0.9099D-08 -V/T = 0.9989 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 -0.002586950 0.000526439 -0.000925490 2 6 0.002335056 -0.000323951 0.000997090 3 6 -0.000770387 -0.001490737 -0.000417618 4 6 0.000657228 0.000846693 0.000487035 5 1 -0.000126655 0.000044408 0.000126133 6 1 0.000260432 0.000084600 -0.000388489 7 6 -0.000315138 -0.000338373 -0.001445796 8 1 0.000196500 -0.000303960 -0.000194113 9 6 -0.000323681 0.000341872 0.000686764 10 1 0.000668921 -0.000213317 -0.000411403 11 1 -0.000845175 -0.000231395 0.000420541 12 1 0.000685585 0.000067649 0.000007270 13 6 0.000202211 0.000005348 0.000585447 14 1 0.000134607 -0.000260225 -0.000386571 15 1 0.000466674 0.000354540 0.000028262 16 6 -0.000118765 0.000170534 0.000797849 17 1 0.000196219 -0.000350560 0.000861186 18 1 -0.000528253 0.000352808 0.000062735 19 6 -0.002863518 0.003127673 -0.001566021 20 6 0.000782408 0.003141799 0.000898657 21 8 -0.000898456 0.001599174 0.000375533 22 8 -0.000823323 0.002426698 -0.000231198 23 8 0.003614461 -0.009577715 -0.000367802 ------------------------------------------------------------------- Cartesian Forces: Max 0.009577715 RMS 0.001587989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005706809 RMS 0.000790140 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 13 16 17 23 24 25 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 --- -0.09082 0.00093 0.00317 0.00392 0.00767 Eigenvalues --- 0.00962 0.01150 0.01191 0.01595 0.01887 Eigenvalues --- 0.02164 0.02485 0.02696 0.02891 0.03070 Eigenvalues --- 0.03339 0.03489 0.03594 0.03655 0.03745 Eigenvalues --- 0.03809 0.03931 0.04230 0.04441 0.05319 Eigenvalues --- 0.05976 0.06194 0.06442 0.06872 0.07310 Eigenvalues --- 0.07811 0.09579 0.09719 0.10100 0.10455 Eigenvalues --- 0.11506 0.13445 0.15181 0.15888 0.19529 Eigenvalues --- 0.27567 0.28280 0.29577 0.30830 0.33672 Eigenvalues --- 0.34698 0.36629 0.38856 0.39330 0.39884 Eigenvalues --- 0.40000 0.40127 0.40389 0.40635 0.40780 Eigenvalues --- 0.42806 0.44665 0.44918 0.48038 0.50971 Eigenvalues --- 0.68176 0.95895 0.95963 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 -0.61804 -0.59656 0.13293 0.12233 -0.12215 D6 R7 D33 D46 D3 1 0.11600 0.11363 -0.10870 0.10371 0.10269 RFO step: Lambda0=3.174788212D-06 Lambda=-7.97657351D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03314154 RMS(Int)= 0.00081529 Iteration 2 RMS(Cart)= 0.00095497 RMS(Int)= 0.00018835 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00018835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62783 0.00240 0.00000 0.00280 0.00278 2.63061 R2 2.64126 -0.00062 0.00000 -0.00046 -0.00050 2.64076 R3 2.08059 -0.00001 0.00000 -0.00069 -0.00069 2.07989 R4 4.08050 0.00111 0.00000 0.01766 0.01764 4.09814 R5 2.08317 0.00022 0.00000 -0.00036 -0.00036 2.08282 R6 2.81732 0.00076 0.00000 -0.00014 -0.00010 2.81722 R7 2.63532 -0.00139 0.00000 -0.00278 -0.00280 2.63252 R8 4.08495 0.00078 0.00000 -0.00627 -0.00629 4.07866 R9 2.08245 -0.00009 0.00000 0.00066 0.00066 2.08310 R10 2.81609 0.00090 0.00000 0.00016 0.00021 2.81630 R11 2.07945 -0.00005 0.00000 0.00044 0.00044 2.07989 R12 2.06498 0.00020 0.00000 0.00038 0.00038 2.06536 R13 2.66063 -0.00005 0.00000 0.00079 0.00058 2.66121 R14 2.81387 0.00012 0.00000 -0.00063 -0.00065 2.81322 R15 2.06501 0.00001 0.00000 0.00069 0.00069 2.06571 R16 2.81377 0.00023 0.00000 0.00069 0.00063 2.81440 R17 2.11984 -0.00007 0.00000 0.00023 0.00023 2.12007 R18 2.12955 -0.00015 0.00000 -0.00102 -0.00102 2.12853 R19 2.87829 -0.00015 0.00000 0.00121 0.00133 2.87962 R20 2.12217 0.00002 0.00000 -0.00112 -0.00112 2.12105 R21 2.12697 -0.00004 0.00000 0.00125 0.00125 2.12821 R22 2.30627 -0.00221 0.00000 0.00054 0.00054 2.30681 R23 2.67904 -0.00571 0.00000 -0.01317 -0.01306 2.66598 R24 2.30708 0.00152 0.00000 -0.00059 -0.00059 2.30649 R25 2.64867 0.00503 0.00000 0.00995 0.01004 2.65870 A1 2.06825 -0.00026 0.00000 -0.00378 -0.00397 2.06428 A2 2.10402 0.00023 0.00000 0.00255 0.00264 2.10665 A3 2.09759 0.00004 0.00000 0.00113 0.00124 2.09882 A4 1.69803 -0.00077 0.00000 -0.00463 -0.00438 1.69366 A5 2.08685 0.00027 0.00000 0.00728 0.00725 2.09410 A6 2.10392 -0.00022 0.00000 -0.00698 -0.00732 2.09660 A7 1.72024 -0.00008 0.00000 -0.00729 -0.00727 1.71296 A8 1.62505 0.00098 0.00000 0.01912 0.01893 1.64398 A9 2.02958 -0.00009 0.00000 -0.00305 -0.00271 2.02687 A10 1.69131 -0.00019 0.00000 0.00355 0.00380 1.69511 A11 2.10391 -0.00046 0.00000 -0.00986 -0.00989 2.09402 A12 2.07590 0.00040 0.00000 0.01218 0.01190 2.08780 A13 1.69582 0.00006 0.00000 0.00767 0.00767 1.70349 A14 1.67307 0.00040 0.00000 -0.01146 -0.01170 1.66137 A15 2.03410 -0.00004 0.00000 -0.00228 -0.00194 2.03215 A16 2.05915 0.00025 0.00000 0.00255 0.00234 2.06149 A17 2.10175 -0.00003 0.00000 -0.00117 -0.00111 2.10064 A18 2.11121 -0.00022 0.00000 -0.00352 -0.00347 2.10775 A19 1.55619 -0.00012 0.00000 -0.01296 -0.01294 1.54326 A20 1.86942 -0.00028 0.00000 0.00337 0.00324 1.87266 A21 1.74283 0.00059 0.00000 0.01081 0.01094 1.75377 A22 2.20160 0.00007 0.00000 0.00149 0.00136 2.20296 A23 2.10087 0.00005 0.00000 0.00083 0.00092 2.10180 A24 1.87009 -0.00018 0.00000 -0.00189 -0.00186 1.86823 A25 1.88702 0.00010 0.00000 -0.00524 -0.00533 1.88169 A26 1.53526 0.00019 0.00000 0.01242 0.01244 1.54770 A27 1.73015 0.00011 0.00000 0.00863 0.00871 1.73886 A28 2.20644 -0.00013 0.00000 -0.00855 -0.00870 2.19775 A29 1.86660 -0.00023 0.00000 0.00072 0.00076 1.86736 A30 2.10807 0.00018 0.00000 0.00015 0.00010 2.10817 A31 1.92659 0.00012 0.00000 -0.00179 -0.00146 1.92513 A32 1.86736 -0.00013 0.00000 0.00267 0.00301 1.87037 A33 1.98120 0.00021 0.00000 0.00140 0.00031 1.98151 A34 1.86139 0.00000 0.00000 -0.00085 -0.00101 1.86038 A35 1.92142 -0.00023 0.00000 -0.00056 -0.00019 1.92123 A36 1.90108 0.00003 0.00000 -0.00091 -0.00065 1.90043 A37 1.97950 -0.00044 0.00000 0.00216 0.00103 1.98053 A38 1.91889 0.00014 0.00000 0.00288 0.00322 1.92211 A39 1.88246 0.00042 0.00000 -0.00619 -0.00590 1.87656 A40 1.91452 0.00019 0.00000 0.00580 0.00612 1.92064 A41 1.90872 -0.00010 0.00000 -0.00676 -0.00645 1.90227 A42 1.85535 -0.00017 0.00000 0.00180 0.00166 1.85701 A43 2.35319 0.00060 0.00000 -0.00083 -0.00080 2.35239 A44 1.89608 0.00183 0.00000 0.00504 0.00489 1.90097 A45 2.03392 -0.00243 0.00000 -0.00425 -0.00422 2.02970 A46 2.35078 -0.00053 0.00000 0.00220 0.00225 2.35303 A47 1.90649 -0.00111 0.00000 -0.00328 -0.00351 1.90297 A48 2.02576 0.00164 0.00000 0.00138 0.00142 2.02718 A49 1.88519 -0.00030 0.00000 0.00007 0.00004 1.88522 D1 -1.13768 -0.00045 0.00000 -0.00318 -0.00318 -1.14086 D2 -2.95616 0.00005 0.00000 0.00629 0.00618 -2.94997 D3 0.57254 0.00019 0.00000 0.01506 0.01488 0.58742 D4 1.82951 -0.00038 0.00000 -0.00375 -0.00368 1.82583 D5 0.01104 0.00013 0.00000 0.00572 0.00568 0.01672 D6 -2.74345 0.00027 0.00000 0.01449 0.01438 -2.72907 D7 -0.02153 0.00000 0.00000 0.01243 0.01244 -0.00909 D8 2.96224 -0.00005 0.00000 -0.00300 -0.00295 2.95929 D9 -2.98938 -0.00010 0.00000 0.01285 0.01279 -2.97659 D10 -0.00562 -0.00014 0.00000 -0.00258 -0.00259 -0.00821 D11 -3.03975 0.00016 0.00000 -0.00777 -0.00781 -3.04755 D12 1.01320 0.00019 0.00000 -0.00521 -0.00510 1.00810 D13 -0.93296 0.00024 0.00000 -0.00850 -0.00850 -0.94147 D14 -0.91935 0.00022 0.00000 -0.00315 -0.00311 -0.92246 D15 3.13359 0.00025 0.00000 -0.00059 -0.00040 3.13319 D16 1.18743 0.00030 0.00000 -0.00388 -0.00381 1.18363 D17 1.12571 0.00031 0.00000 -0.00351 -0.00320 1.12251 D18 -1.10453 0.00034 0.00000 -0.00094 -0.00049 -1.10502 D19 -3.05069 0.00039 0.00000 -0.00423 -0.00390 -3.05459 D20 -0.46772 -0.00013 0.00000 -0.06654 -0.06653 -0.53424 D21 -2.61828 -0.00016 0.00000 -0.07783 -0.07774 -2.69602 D22 1.64888 -0.00026 0.00000 -0.07805 -0.07812 1.57076 D23 1.28367 -0.00047 0.00000 -0.06145 -0.06144 1.22223 D24 -0.86690 -0.00050 0.00000 -0.07274 -0.07265 -0.93955 D25 -2.88292 -0.00060 0.00000 -0.07296 -0.07303 -2.95595 D26 3.04881 -0.00007 0.00000 -0.06029 -0.06033 2.98848 D27 0.89825 -0.00010 0.00000 -0.07158 -0.07155 0.82670 D28 -1.11778 -0.00020 0.00000 -0.07181 -0.07193 -1.18970 D29 1.15200 0.00039 0.00000 0.00061 0.00060 1.15260 D30 -1.83087 0.00041 0.00000 0.01590 0.01582 -1.81504 D31 2.94186 0.00023 0.00000 0.00945 0.00952 2.95138 D32 -0.04101 0.00025 0.00000 0.02474 0.02474 -0.01626 D33 -0.60433 -0.00006 0.00000 0.00912 0.00930 -0.59502 D34 2.69599 -0.00004 0.00000 0.02441 0.02453 2.72052 D35 -0.98761 -0.00031 0.00000 -0.00800 -0.00812 -0.99573 D36 3.06438 -0.00026 0.00000 -0.00253 -0.00247 3.06191 D37 0.95493 -0.00048 0.00000 -0.00522 -0.00531 0.94962 D38 -3.11840 0.00019 0.00000 -0.00032 -0.00050 -3.11890 D39 0.93359 0.00024 0.00000 0.00515 0.00515 0.93874 D40 -1.17586 0.00002 0.00000 0.00247 0.00231 -1.17355 D41 1.10958 0.00014 0.00000 0.00286 0.00244 1.11202 D42 -1.12162 0.00019 0.00000 0.00833 0.00809 -1.11353 D43 3.05213 -0.00003 0.00000 0.00565 0.00525 3.05737 D44 2.82518 0.00004 0.00000 -0.06286 -0.06299 2.76219 D45 -1.43920 0.00003 0.00000 -0.06330 -0.06327 -1.50246 D46 0.65842 0.00010 0.00000 -0.06177 -0.06183 0.59659 D47 1.05828 -0.00007 0.00000 -0.06291 -0.06301 0.99527 D48 3.07709 -0.00007 0.00000 -0.06335 -0.06329 3.01380 D49 -1.10848 0.00000 0.00000 -0.06182 -0.06186 -1.17033 D50 -0.70510 -0.00034 0.00000 -0.06510 -0.06516 -0.77026 D51 1.31371 -0.00035 0.00000 -0.06554 -0.06544 1.24827 D52 -2.87186 -0.00028 0.00000 -0.06401 -0.06401 -2.93587 D53 -0.01710 -0.00046 0.00000 0.00867 0.00866 -0.00844 D54 1.74991 -0.00020 0.00000 0.01683 0.01669 1.76660 D55 -1.86571 -0.00053 0.00000 0.00077 0.00069 -1.86502 D56 -1.79528 -0.00010 0.00000 0.02240 0.02252 -1.77276 D57 -0.02827 0.00016 0.00000 0.03055 0.03055 0.00228 D58 2.63929 -0.00018 0.00000 0.01450 0.01455 2.65384 D59 1.84002 0.00002 0.00000 0.02144 0.02154 1.86157 D60 -2.67615 0.00028 0.00000 0.02960 0.02958 -2.64657 D61 -0.00859 -0.00006 0.00000 0.01354 0.01358 0.00499 D62 -1.20598 -0.00021 0.00000 -0.00607 -0.00613 -1.21212 D63 1.93921 -0.00004 0.00000 0.00828 0.00824 1.94745 D64 0.44956 0.00002 0.00000 -0.01466 -0.01461 0.43495 D65 -2.68844 0.00018 0.00000 -0.00032 -0.00024 -2.68867 D66 3.13157 -0.00009 0.00000 -0.01349 -0.01349 3.11808 D67 -0.00642 0.00008 0.00000 0.00086 0.00088 -0.00554 D68 1.22461 -0.00019 0.00000 -0.04163 -0.04159 1.18302 D69 -1.93757 -0.00013 0.00000 -0.02199 -0.02191 -1.95948 D70 -3.09987 -0.00010 0.00000 -0.04371 -0.04370 3.13961 D71 0.02113 -0.00005 0.00000 -0.02406 -0.02403 -0.00289 D72 -0.40007 -0.00051 0.00000 -0.06154 -0.06160 -0.46167 D73 2.72093 -0.00046 0.00000 -0.04190 -0.04193 2.67900 D74 -0.12659 0.00039 0.00000 0.08474 0.08471 -0.04188 D75 2.02638 0.00039 0.00000 0.09441 0.09432 2.12070 D76 -2.22838 0.00023 0.00000 0.09600 0.09607 -2.13230 D77 -2.29615 0.00026 0.00000 0.08650 0.08655 -2.20960 D78 -0.14319 0.00026 0.00000 0.09616 0.09616 -0.04703 D79 1.88524 0.00010 0.00000 0.09776 0.09792 1.98316 D80 1.95182 0.00037 0.00000 0.08837 0.08825 2.04007 D81 -2.17840 0.00038 0.00000 0.09803 0.09786 -2.08054 D82 -0.14997 0.00021 0.00000 0.09963 0.09962 -0.05035 D83 0.01968 -0.00011 0.00000 -0.01595 -0.01597 0.00371 D84 -3.11906 0.00002 0.00000 -0.00458 -0.00460 -3.12366 D85 -0.02513 0.00009 0.00000 0.02456 0.02454 -0.00059 D86 3.10016 0.00012 0.00000 0.04013 0.04011 3.14028 Item Value Threshold Converged? Maximum Force 0.005707 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.179983 0.001800 NO RMS Displacement 0.033121 0.001200 NO Predicted change in Energy=-4.698240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038369 0.757107 -0.174466 2 6 0 -0.716283 0.549392 0.208647 3 6 0 -1.650978 3.096064 0.153284 4 6 0 -2.519329 2.068713 -0.208876 5 1 0 -2.636329 -0.064095 -0.598098 6 1 0 -3.495301 2.291483 -0.666300 7 6 0 0.209477 1.552282 -1.476640 8 1 0 1.181336 1.224284 -1.099240 9 6 0 -0.273365 2.875065 -1.493453 10 1 0 0.260965 3.757455 -1.131785 11 1 0 -1.932128 4.145775 -0.031636 12 1 0 -0.253092 -0.441667 0.074279 13 6 0 -0.631687 2.859311 1.214442 14 1 0 0.209198 3.595650 1.117707 15 1 0 -1.128031 3.066105 2.204183 16 6 0 -0.083433 1.437564 1.225090 17 1 0 1.030013 1.453542 1.084403 18 1 0 -0.269473 0.980580 2.237455 19 6 0 -0.440504 0.836159 -2.608409 20 6 0 -1.228054 2.975469 -2.632118 21 8 0 -1.921629 3.865530 -3.097379 22 8 0 -0.374044 -0.295318 -3.061706 23 8 0 -1.302963 1.728507 -3.279354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392061 0.000000 3 C 2.393368 2.713348 0.000000 4 C 1.397433 2.394501 1.393070 0.000000 5 H 1.100633 2.171124 3.394421 2.171187 0.000000 6 H 2.172294 3.394607 2.172693 1.100629 2.508233 7 C 2.716757 2.168642 2.915683 3.052918 3.388675 8 H 3.382302 2.401459 3.618616 3.898812 4.060250 9 C 3.056258 2.915832 2.158333 2.710110 3.876070 10 H 3.899421 3.611570 2.396740 3.381367 4.825285 11 H 3.393341 3.803944 1.102332 2.165735 4.305785 12 H 2.164751 1.102179 3.804716 3.393820 2.504889 13 C 2.885669 2.520814 1.490323 2.492804 3.981230 14 H 3.844294 3.310980 2.154055 3.396501 4.943151 15 H 3.437755 3.238139 2.116733 2.958607 4.463843 16 C 2.498710 1.490806 2.521227 2.896238 3.477969 17 H 3.388915 2.152670 3.279112 3.827380 4.309999 18 H 2.999383 2.121704 3.275301 3.497202 3.838452 19 C 2.912645 2.845012 3.768205 3.405652 3.110218 20 C 3.408489 3.770637 2.819906 2.891660 3.919110 21 O 4.268412 4.835228 3.351438 3.453874 4.711598 22 O 3.494815 3.394977 4.844398 4.281300 3.352724 23 O 3.335381 3.728358 3.711378 3.320108 3.490046 6 7 8 9 10 6 H 0.000000 7 C 3.863735 0.000000 8 H 4.816356 1.092943 0.000000 9 C 3.377221 1.408253 2.235316 0.000000 10 H 4.058976 2.232569 2.695385 1.093126 0.000000 11 H 2.506932 3.660699 4.400971 2.550119 2.484104 12 H 4.304705 2.568102 2.492012 3.668638 4.399030 13 C 3.472738 3.107701 3.363553 2.731545 2.666134 14 H 4.313565 3.302422 3.388699 2.751412 2.255898 15 H 3.800484 4.198695 4.431488 3.799929 3.679124 16 C 3.993416 2.719982 2.654739 3.081065 3.324960 17 H 4.923979 2.691091 2.200852 3.219451 3.287999 18 H 4.533897 3.788237 3.646611 4.184348 4.398201 19 C 3.901479 1.488694 2.249133 2.329850 3.347604 20 C 3.077773 2.329611 3.349855 1.489318 2.253814 21 O 3.296091 3.538294 4.538407 2.504071 2.939210 22 O 4.708690 2.503309 2.929108 3.538486 4.533520 23 O 3.457071 2.359726 3.343484 2.358836 3.342836 11 12 13 14 15 11 H 0.000000 12 H 4.886206 0.000000 13 C 2.213335 3.512799 0.000000 14 H 2.491767 4.195519 1.121891 0.000000 15 H 2.609817 4.196007 1.126369 1.802506 0.000000 16 C 3.511615 2.210126 1.523830 2.180481 2.168399 17 H 4.155472 2.501705 2.180445 2.294226 2.917434 18 H 4.234579 2.588897 2.169650 2.884710 2.255580 19 C 4.451771 2.977378 4.329421 4.681970 5.348495 20 C 2.937318 4.466761 3.894248 4.063435 4.838184 21 O 3.078543 5.603157 4.611749 4.730772 5.419911 22 O 5.597523 3.141727 5.320104 5.739974 6.292635 23 O 4.097157 4.130223 4.682257 5.010688 5.647029 16 17 18 19 20 16 C 0.000000 17 H 1.122413 0.000000 18 H 1.126201 1.800525 0.000000 19 C 3.896781 4.022492 4.851032 0.000000 20 C 4.307361 4.607348 5.348944 2.279791 0.000000 21 O 5.287506 5.658372 6.285937 3.407332 1.220542 22 O 4.632921 4.713821 5.451602 1.220711 3.407628 23 O 4.675672 4.955881 5.662392 1.410776 1.406925 21 22 23 21 O 0.000000 22 O 4.439476 0.000000 23 O 2.232202 2.237439 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 0.858115 -0.697243 1.443517 2 6 0 1.303632 -1.362309 0.304643 3 6 0 1.303464 1.350989 0.288259 4 6 0 0.852169 0.700147 1.434286 5 1 0 0.368780 -1.248475 2.260883 6 1 0 0.351976 1.259609 2.239390 7 6 0 -0.285605 -0.713635 -1.020709 8 1 0 0.130152 -1.368606 -1.790568 9 6 0 -0.273633 0.694530 -1.030919 10 1 0 0.152966 1.326579 -1.814150 11 1 0 1.147341 2.436160 0.173517 12 1 0 1.153562 -2.449921 0.207809 13 6 0 2.407749 0.751222 -0.512926 14 1 0 2.387628 1.148305 -1.562001 15 1 0 3.376757 1.098925 -0.055942 16 6 0 2.389069 -0.772401 -0.529826 17 1 0 2.309967 -1.144482 -1.585814 18 1 0 3.369925 -1.155416 -0.130389 19 6 0 -1.479873 -1.134123 -0.237688 20 6 0 -1.457398 1.145535 -0.247744 21 8 0 -1.922287 2.231189 0.060406 22 8 0 -1.975553 -2.207966 0.064468 23 8 0 -2.159058 0.016908 0.214115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567236 0.8571066 0.6507095 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5288033188 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514412226092E-01 A.U. after 15 cycles Convg = 0.2165D-08 -V/T = 0.9989 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 -0.000120986 -0.000055906 -0.000777913 2 6 0.000748791 -0.000055914 0.000663803 3 6 -0.000259748 0.000317614 0.000133034 4 6 0.000242060 0.000066641 -0.000444176 5 1 -0.000059081 -0.000080701 0.000070960 6 1 -0.000068340 -0.000046071 0.000177721 7 6 -0.000096621 -0.000032979 -0.000097821 8 1 -0.000025186 0.000005776 -0.000072673 9 6 0.000462789 -0.000268748 0.000216250 10 1 -0.000271122 0.000100139 -0.000120984 11 1 -0.000070972 0.000065394 0.000245387 12 1 0.000073228 -0.000090448 -0.000171100 13 6 -0.000043163 -0.000580911 0.000369577 14 1 0.000053147 -0.000110314 -0.000218471 15 1 0.000298284 0.000320132 0.000147547 16 6 -0.000611225 0.000364882 0.000157921 17 1 -0.000058170 0.000060609 0.000067992 18 1 0.000011590 0.000004591 -0.000082270 19 6 -0.000099260 0.000328369 -0.000784539 20 6 -0.000108014 0.000579803 0.000616918 21 8 0.000119932 0.000738777 -0.000195575 22 8 -0.000471758 0.000877275 0.000272790 23 8 0.000353826 -0.002508009 -0.000174380 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508009 RMS 0.000443491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001488464 RMS 0.000218232 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 13 16 17 18 22 23 24 25 26 28 29 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 --- -0.09110 -0.00143 0.00273 0.00725 0.00768 Eigenvalues --- 0.00950 0.01111 0.01187 0.01585 0.01923 Eigenvalues --- 0.02151 0.02486 0.02695 0.02888 0.03067 Eigenvalues --- 0.03365 0.03491 0.03593 0.03661 0.03756 Eigenvalues --- 0.03809 0.03939 0.04284 0.04447 0.05335 Eigenvalues --- 0.05935 0.06097 0.06440 0.06812 0.07302 Eigenvalues --- 0.07834 0.09589 0.09692 0.10094 0.10490 Eigenvalues --- 0.11533 0.13476 0.15184 0.16054 0.19558 Eigenvalues --- 0.27551 0.28428 0.29622 0.30931 0.33827 Eigenvalues --- 0.34962 0.36805 0.38908 0.39336 0.39885 Eigenvalues --- 0.40005 0.40129 0.40393 0.40636 0.40788 Eigenvalues --- 0.42829 0.44729 0.44948 0.48101 0.51090 Eigenvalues --- 0.68234 0.95907 0.96080 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D60 1 -0.62253 -0.59089 0.13267 -0.12560 0.12468 R7 D6 D33 D46 D73 1 0.11388 0.11315 -0.11055 0.10493 -0.10396 RFO step: Lambda0=9.409516438D-08 Lambda=-1.56634248D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08271968 RMS(Int)= 0.00280128 Iteration 2 RMS(Cart)= 0.00375130 RMS(Int)= 0.00085939 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00085938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63061 0.00030 0.00000 0.00910 0.00992 2.64054 R2 2.64076 0.00011 0.00000 -0.00162 -0.00097 2.63979 R3 2.07989 0.00006 0.00000 0.00061 0.00061 2.08050 R4 4.09814 -0.00005 0.00000 -0.01454 -0.01429 4.08385 R5 2.08282 0.00013 0.00000 0.00061 0.00061 2.08343 R6 2.81722 0.00007 0.00000 -0.00411 -0.00434 2.81288 R7 2.63252 0.00009 0.00000 -0.00176 -0.00198 2.63054 R8 4.07866 0.00025 0.00000 -0.00838 -0.00878 4.06988 R9 2.08310 0.00004 0.00000 0.00065 0.00065 2.08376 R10 2.81630 0.00027 0.00000 0.00759 0.00756 2.82387 R11 2.07989 -0.00002 0.00000 -0.00019 -0.00019 2.07970 R12 2.06536 -0.00005 0.00000 -0.00270 -0.00270 2.06266 R13 2.66121 -0.00017 0.00000 0.00181 0.00152 2.66273 R14 2.81322 0.00016 0.00000 -0.00007 -0.00005 2.81318 R15 2.06571 -0.00009 0.00000 0.00108 0.00108 2.06679 R16 2.81440 0.00008 0.00000 0.00487 0.00492 2.81932 R17 2.12007 -0.00001 0.00000 0.00401 0.00401 2.12408 R18 2.12853 0.00006 0.00000 -0.00142 -0.00142 2.12711 R19 2.87962 -0.00027 0.00000 -0.01309 -0.01342 2.86620 R20 2.12105 -0.00007 0.00000 0.00229 0.00229 2.12335 R21 2.12821 -0.00008 0.00000 -0.00220 -0.00220 2.12601 R22 2.30681 -0.00094 0.00000 -0.00168 -0.00168 2.30513 R23 2.66598 -0.00109 0.00000 -0.02125 -0.02135 2.64463 R24 2.30649 0.00055 0.00000 0.00137 0.00137 2.30786 R25 2.65870 0.00149 0.00000 0.02644 0.02636 2.68506 A1 2.06428 -0.00009 0.00000 0.00733 0.00704 2.07133 A2 2.10665 0.00004 0.00000 -0.00445 -0.00453 2.10212 A3 2.09882 0.00008 0.00000 0.00181 0.00168 2.10050 A4 1.69366 -0.00027 0.00000 -0.01963 -0.02053 1.67312 A5 2.09410 -0.00004 0.00000 -0.00873 -0.00898 2.08512 A6 2.09660 -0.00005 0.00000 -0.00328 -0.00320 2.09340 A7 1.71296 -0.00006 0.00000 -0.00280 -0.00171 1.71126 A8 1.64398 0.00025 0.00000 -0.00135 -0.00214 1.64184 A9 2.02687 0.00013 0.00000 0.02148 0.02146 2.04833 A10 1.69511 -0.00030 0.00000 -0.06153 -0.06239 1.63272 A11 2.09402 0.00003 0.00000 0.01782 0.01886 2.11288 A12 2.08780 0.00001 0.00000 0.00908 0.00885 2.09665 A13 1.70349 0.00012 0.00000 0.03672 0.03859 1.74208 A14 1.66137 0.00015 0.00000 0.01837 0.01782 1.67919 A15 2.03215 -0.00003 0.00000 -0.02374 -0.02443 2.00773 A16 2.06149 0.00006 0.00000 0.00499 0.00356 2.06505 A17 2.10064 -0.00006 0.00000 0.00063 0.00094 2.10158 A18 2.10775 0.00001 0.00000 0.00024 0.00066 2.10840 A19 1.54326 -0.00002 0.00000 0.02662 0.02876 1.57202 A20 1.87266 0.00003 0.00000 0.01091 0.00715 1.87981 A21 1.75377 -0.00003 0.00000 -0.07571 -0.07448 1.67929 A22 2.20296 -0.00007 0.00000 -0.00626 -0.00666 2.19631 A23 2.10180 0.00006 0.00000 0.02064 0.02043 2.12222 A24 1.86823 0.00003 0.00000 0.00137 0.00163 1.86986 A25 1.88169 0.00006 0.00000 -0.00100 -0.00513 1.87657 A26 1.54770 0.00000 0.00000 -0.01107 -0.00892 1.53878 A27 1.73886 0.00001 0.00000 0.05767 0.05984 1.79870 A28 2.19775 0.00004 0.00000 0.03045 0.03049 2.22824 A29 1.86736 -0.00002 0.00000 -0.00365 -0.00381 1.86356 A30 2.10817 -0.00006 0.00000 -0.04906 -0.04943 2.05873 A31 1.92513 -0.00002 0.00000 -0.01542 -0.01488 1.91025 A32 1.87037 0.00011 0.00000 0.01292 0.01264 1.88301 A33 1.98151 -0.00006 0.00000 0.01364 0.01248 1.99400 A34 1.86038 -0.00007 0.00000 -0.01197 -0.01195 1.84842 A35 1.92123 -0.00004 0.00000 -0.01523 -0.01550 1.90573 A36 1.90043 0.00007 0.00000 0.01578 0.01635 1.91678 A37 1.98053 0.00019 0.00000 0.00432 0.00290 1.98343 A38 1.92211 -0.00009 0.00000 -0.01058 -0.01044 1.91167 A39 1.87656 0.00002 0.00000 0.00705 0.00742 1.88398 A40 1.92064 -0.00012 0.00000 -0.01817 -0.01820 1.90244 A41 1.90227 -0.00002 0.00000 0.01625 0.01691 1.91918 A42 1.85701 0.00002 0.00000 0.00211 0.00205 1.85906 A43 2.35239 0.00017 0.00000 0.00158 0.00110 2.35349 A44 1.90097 0.00043 0.00000 0.00941 0.00899 1.90996 A45 2.02970 -0.00060 0.00000 -0.01015 -0.01068 2.01902 A46 2.35303 -0.00033 0.00000 -0.00866 -0.00914 2.34389 A47 1.90297 -0.00020 0.00000 -0.00263 -0.00290 1.90007 A48 2.02718 0.00052 0.00000 0.01125 0.01084 2.03802 A49 1.88522 -0.00025 0.00000 -0.00456 -0.00451 1.88071 D1 -1.14086 -0.00023 0.00000 -0.01676 -0.01522 -1.15608 D2 -2.94997 0.00001 0.00000 0.00114 0.00162 -2.94836 D3 0.58742 -0.00012 0.00000 -0.03098 -0.03073 0.55669 D4 1.82583 -0.00009 0.00000 0.01367 0.01456 1.84039 D5 0.01672 0.00016 0.00000 0.03157 0.03140 0.04811 D6 -2.72907 0.00003 0.00000 -0.00055 -0.00095 -2.73003 D7 -0.00909 0.00005 0.00000 0.02869 0.02854 0.01946 D8 2.95929 0.00015 0.00000 0.06657 0.06595 3.02524 D9 -2.97659 -0.00009 0.00000 -0.00094 -0.00056 -2.97715 D10 -0.00821 0.00001 0.00000 0.03693 0.03684 0.02864 D11 -3.04755 0.00010 0.00000 -0.10752 -0.10724 3.12840 D12 1.00810 0.00019 0.00000 -0.11298 -0.11290 0.89520 D13 -0.94147 0.00015 0.00000 -0.08706 -0.08730 -1.02877 D14 -0.92246 -0.00002 0.00000 -0.12203 -0.12173 -1.04419 D15 3.13319 0.00006 0.00000 -0.12749 -0.12739 3.00580 D16 1.18363 0.00003 0.00000 -0.10157 -0.10180 1.08183 D17 1.12251 0.00015 0.00000 -0.10078 -0.10049 1.02202 D18 -1.10502 0.00024 0.00000 -0.10624 -0.10615 -1.21118 D19 -3.05459 0.00020 0.00000 -0.08032 -0.08055 -3.13514 D20 -0.53424 0.00001 0.00000 -0.02829 -0.02833 -0.56258 D21 -2.69602 0.00011 0.00000 0.00055 0.00120 -2.69482 D22 1.57076 0.00012 0.00000 -0.00032 0.00017 1.57093 D23 1.22223 -0.00016 0.00000 -0.05269 -0.05416 1.16807 D24 -0.93955 -0.00007 0.00000 -0.02384 -0.02463 -0.96417 D25 -2.95595 -0.00005 0.00000 -0.02472 -0.02566 -2.98161 D26 2.98848 -0.00008 0.00000 -0.05285 -0.05350 2.93498 D27 0.82670 0.00002 0.00000 -0.02401 -0.02397 0.80274 D28 -1.18970 0.00003 0.00000 -0.02488 -0.02500 -1.21470 D29 1.15260 0.00005 0.00000 0.02071 0.01914 1.17174 D30 -1.81504 -0.00005 0.00000 -0.01737 -0.01845 -1.83349 D31 2.95138 0.00001 0.00000 0.03063 0.03012 2.98150 D32 -0.01626 -0.00008 0.00000 -0.00745 -0.00747 -0.02373 D33 -0.59502 0.00004 0.00000 0.03401 0.03396 -0.56107 D34 2.72052 -0.00005 0.00000 -0.00407 -0.00363 2.71688 D35 -0.99573 -0.00008 0.00000 -0.13422 -0.13356 -1.12928 D36 3.06191 -0.00013 0.00000 -0.16237 -0.16170 2.90021 D37 0.94962 -0.00008 0.00000 -0.11477 -0.11412 0.83551 D38 -3.11890 -0.00007 0.00000 -0.14667 -0.14607 3.01822 D39 0.93874 -0.00012 0.00000 -0.17482 -0.17421 0.76453 D40 -1.17355 -0.00007 0.00000 -0.12722 -0.12663 -1.30017 D41 1.11202 -0.00009 0.00000 -0.13234 -0.13226 0.97976 D42 -1.11353 -0.00015 0.00000 -0.16049 -0.16040 -1.27393 D43 3.05737 -0.00009 0.00000 -0.11289 -0.11282 2.94455 D44 2.76219 -0.00020 0.00000 -0.11140 -0.11186 2.65034 D45 -1.50246 -0.00023 0.00000 -0.12640 -0.12680 -1.62927 D46 0.59659 -0.00010 0.00000 -0.08947 -0.08912 0.50747 D47 0.99527 0.00006 0.00000 -0.05233 -0.05128 0.94399 D48 3.01380 0.00003 0.00000 -0.06733 -0.06623 2.94758 D49 -1.17033 0.00016 0.00000 -0.03040 -0.02854 -1.19888 D50 -0.77026 -0.00016 0.00000 -0.09905 -0.09896 -0.86922 D51 1.24827 -0.00019 0.00000 -0.11405 -0.11390 1.13436 D52 -2.93587 -0.00005 0.00000 -0.07712 -0.07622 -3.01209 D53 -0.00844 -0.00005 0.00000 0.13878 0.13947 0.13102 D54 1.76660 0.00002 0.00000 0.13787 0.13790 1.90450 D55 -1.86502 -0.00007 0.00000 0.07566 0.07556 -1.78946 D56 -1.77276 0.00000 0.00000 0.09766 0.09870 -1.67406 D57 0.00228 0.00006 0.00000 0.09675 0.09714 0.09942 D58 2.65384 -0.00003 0.00000 0.03454 0.03479 2.68864 D59 1.86157 -0.00006 0.00000 0.05856 0.05937 1.92094 D60 -2.64657 0.00001 0.00000 0.05765 0.05780 -2.58877 D61 0.00499 -0.00008 0.00000 -0.00456 -0.00454 0.00045 D62 -1.21212 0.00016 0.00000 0.02776 0.02614 -1.18597 D63 1.94745 0.00003 0.00000 -0.03372 -0.03573 1.91172 D64 0.43495 0.00013 0.00000 0.01832 0.01836 0.45331 D65 -2.68867 -0.00001 0.00000 -0.04315 -0.04351 -2.73219 D66 3.11808 0.00013 0.00000 0.04601 0.04680 -3.11830 D67 -0.00554 0.00000 0.00000 -0.01546 -0.01507 -0.02061 D68 1.18302 0.00015 0.00000 0.05880 0.06028 1.24330 D69 -1.95948 0.00008 0.00000 0.00240 0.00464 -1.95485 D70 3.13961 0.00021 0.00000 0.07958 0.07801 -3.06556 D71 -0.00289 0.00014 0.00000 0.02318 0.02237 0.01947 D72 -0.46167 0.00016 0.00000 0.04724 0.04817 -0.41350 D73 2.67900 0.00009 0.00000 -0.00916 -0.00747 2.67154 D74 -0.04188 0.00008 0.00000 0.08291 0.08314 0.04126 D75 2.12070 0.00000 0.00000 0.05821 0.05790 2.17860 D76 -2.13230 -0.00006 0.00000 0.05987 0.05965 -2.07266 D77 -2.20960 0.00017 0.00000 0.10494 0.10554 -2.10406 D78 -0.04703 0.00009 0.00000 0.08024 0.08030 0.03327 D79 1.98316 0.00004 0.00000 0.08190 0.08205 2.06520 D80 2.04007 0.00023 0.00000 0.11882 0.11939 2.15946 D81 -2.08054 0.00016 0.00000 0.09412 0.09415 -1.98639 D82 -0.05035 0.00010 0.00000 0.09578 0.09589 0.04554 D83 0.00371 0.00008 0.00000 0.02999 0.02900 0.03271 D84 -3.12366 -0.00003 0.00000 -0.01877 -0.01976 3.13977 D85 -0.00059 -0.00014 0.00000 -0.03284 -0.03174 -0.03233 D86 3.14028 -0.00019 0.00000 -0.07741 -0.07634 3.06393 Item Value Threshold Converged? Maximum Force 0.001488 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.279264 0.001800 NO RMS Displacement 0.082875 0.001200 NO Predicted change in Energy=-7.958463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040944 0.808489 -0.249828 2 6 0 -0.732643 0.549201 0.166826 3 6 0 -1.632455 3.124199 0.202512 4 6 0 -2.505388 2.125599 -0.220000 5 1 0 -2.643710 0.016604 -0.720674 6 1 0 -3.489420 2.379027 -0.642632 7 6 0 0.228808 1.618401 -1.446460 8 1 0 1.206675 1.372064 -1.028735 9 6 0 -0.341772 2.905310 -1.507630 10 1 0 0.123649 3.856462 -1.234019 11 1 0 -1.896677 4.190150 0.103356 12 1 0 -0.290376 -0.443175 -0.020538 13 6 0 -0.590607 2.823975 1.230825 14 1 0 0.290401 3.505756 1.081145 15 1 0 -1.015255 3.085638 2.239893 16 6 0 -0.112632 1.384529 1.231475 17 1 0 1.005061 1.370118 1.117065 18 1 0 -0.338761 0.905202 2.223853 19 6 0 -0.371703 0.819478 -2.549747 20 6 0 -1.297914 2.898376 -2.652870 21 8 0 -1.996130 3.746680 -3.186126 22 8 0 -0.259536 -0.331428 -2.938076 23 8 0 -1.302676 1.604302 -3.239586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397312 0.000000 3 C 2.394575 2.727920 0.000000 4 C 1.396917 2.403599 1.392023 0.000000 5 H 1.100956 2.173360 3.395887 2.172019 0.000000 6 H 2.172319 3.406362 2.172065 1.100528 2.510449 7 C 2.690662 2.161081 2.907033 3.039290 3.368067 8 H 3.386937 2.422276 3.556207 3.873148 4.093609 9 C 2.977568 2.916818 2.153686 2.635749 3.776617 10 H 3.865778 3.692368 2.384058 3.306956 4.760915 11 H 3.403114 3.823023 1.102677 2.176570 4.319209 12 H 2.164191 1.102504 3.817995 3.397743 2.497953 13 C 2.891020 2.515326 1.494326 2.501801 3.988096 14 H 3.805510 3.259419 2.148246 3.378498 4.902014 15 H 3.526494 3.288007 2.129165 3.032036 4.564624 16 C 2.498893 1.488511 2.528849 2.895038 3.476846 17 H 3.385554 2.143940 3.296923 3.831677 4.303814 18 H 3.004310 2.124439 3.268549 3.486554 3.843519 19 C 2.841851 2.753742 3.804756 3.418521 3.025249 20 C 3.270219 3.713332 2.883769 2.823833 3.721445 21 O 4.154133 4.802349 3.464479 3.418355 4.517884 22 O 3.420454 3.261864 4.867192 4.297531 3.274490 23 O 3.180726 3.611346 3.777153 3.291834 3.265590 6 7 8 9 10 6 H 0.000000 7 C 3.879421 0.000000 8 H 4.818335 1.091513 0.000000 9 C 3.306491 1.409056 2.231114 0.000000 10 H 3.948015 2.250579 2.717963 1.093696 0.000000 11 H 2.524578 3.678791 4.342122 2.581437 2.445738 12 H 4.311114 2.559864 2.559828 3.664210 4.486740 13 C 3.480077 3.048394 3.231699 2.750940 2.766161 14 H 4.304413 3.155105 3.137481 2.731654 2.347506 15 H 3.863902 4.158086 4.307811 3.811827 3.736220 16 C 3.987982 2.709726 2.617112 3.141333 3.499278 17 H 4.931003 2.689959 2.155252 3.325628 3.533609 18 H 4.507277 3.781797 3.631206 4.233722 4.569534 19 C 3.973593 1.488668 2.260554 2.331866 3.346608 20 C 3.018854 2.329085 3.352672 1.491922 2.225289 21 O 3.251115 3.536432 4.533331 2.502429 2.883789 22 O 4.800810 2.503044 2.949109 3.539691 4.537518 23 O 3.482272 2.358165 3.352408 2.369732 3.336005 11 12 13 14 15 11 H 0.000000 12 H 4.905430 0.000000 13 C 2.200781 3.511455 0.000000 14 H 2.491541 4.140659 1.124012 0.000000 15 H 2.561570 4.252942 1.125616 1.795532 0.000000 16 C 3.510980 2.222528 1.516729 2.164402 2.173800 17 H 4.171363 2.502066 2.161666 2.252327 2.878442 18 H 4.208859 2.618731 2.175137 2.909382 2.283025 19 C 4.552574 2.828040 4.284700 4.564849 5.337630 20 C 3.102254 4.371529 3.948279 4.102990 4.904497 21 O 3.320730 5.521361 4.726134 4.847254 5.553448 22 O 5.689921 2.919841 5.238885 5.583955 6.249705 23 O 4.267869 3.947048 4.688201 4.982182 5.683455 16 17 18 19 20 16 C 0.000000 17 H 1.123626 0.000000 18 H 1.125034 1.801939 0.000000 19 C 3.831976 3.955275 4.774483 0.000000 20 C 4.334139 4.674578 5.354918 2.278226 0.000000 21 O 5.351871 5.759570 6.331567 3.407675 1.221265 22 O 4.511236 4.575876 5.308582 1.219822 3.404586 23 O 4.631943 4.935677 5.591694 1.399478 1.420875 21 22 23 21 O 0.000000 22 O 4.439397 0.000000 23 O 2.252447 2.219482 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 0.755939 -0.570507 1.455409 2 6 0 1.242208 -1.331248 0.388968 3 6 0 1.356164 1.388833 0.216577 4 6 0 0.825490 0.822183 1.372008 5 1 0 0.205601 -1.051705 2.278622 6 1 0 0.353983 1.450663 2.142629 7 6 0 -0.246259 -0.686433 -1.038949 8 1 0 0.220335 -1.305861 -1.807063 9 6 0 -0.275874 0.722191 -1.020516 10 1 0 0.077474 1.408320 -1.795463 11 1 0 1.296831 2.475117 0.036680 12 1 0 1.031485 -2.412855 0.353797 13 6 0 2.432484 0.680414 -0.540184 14 1 0 2.376679 0.965955 -1.625889 15 1 0 3.424356 1.063679 -0.170981 16 6 0 2.387685 -0.830817 -0.419188 17 1 0 2.345403 -1.279167 -1.448619 18 1 0 3.336448 -1.206477 0.054554 19 6 0 -1.427040 -1.160109 -0.265953 20 6 0 -1.479464 1.117267 -0.232407 21 8 0 -2.011075 2.183564 0.035711 22 8 0 -1.867850 -2.253507 0.047309 23 8 0 -2.133150 -0.057348 0.227873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2632186 0.8685190 0.6547171 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5140571429 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.498784979492E-01 A.U. after 15 cycles Convg = 0.6581D-08 -V/T = 0.9989 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 0.001514454 -0.002272552 0.004472538 2 6 -0.005384444 0.002791457 -0.004346250 3 6 0.003362934 -0.001392707 0.001989847 4 6 -0.002300771 -0.001815545 0.002833963 5 1 0.000224246 0.000357946 -0.000398810 6 1 0.000463670 0.000106175 -0.001177642 7 6 -0.000648970 0.000972237 -0.000683055 8 1 0.000650285 -0.000690352 -0.001035967 9 6 0.000294631 0.003035067 -0.002941914 10 1 0.001907014 -0.001536987 0.002470606 11 1 -0.001016830 -0.000909561 -0.001495081 12 1 0.000498668 0.000284040 0.001321789 13 6 -0.000578826 0.005117125 -0.001916202 14 1 -0.000304904 0.000685177 -0.000373111 15 1 -0.001003762 -0.001035137 -0.000283690 16 6 0.002280674 -0.002955989 -0.000389371 17 1 0.000546546 -0.001203160 0.001409618 18 1 -0.000750380 0.000295690 0.000200641 19 6 0.000149063 -0.001447181 0.005392874 20 6 0.000580263 -0.003708884 -0.004872804 21 8 0.000587092 -0.005132179 0.001479286 22 8 0.003296497 -0.005022066 -0.001454530 23 8 -0.004367151 0.015477386 -0.000202736 ------------------------------------------------------------------- Cartesian Forces: Max 0.015477386 RMS 0.002961820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009503000 RMS 0.001411783 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 18 22 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 --- -0.09148 0.00059 0.00219 0.00730 0.00948 Eigenvalues --- 0.00985 0.01172 0.01225 0.01602 0.02037 Eigenvalues --- 0.02184 0.02532 0.02707 0.02885 0.03068 Eigenvalues --- 0.03397 0.03503 0.03611 0.03671 0.03784 Eigenvalues --- 0.03825 0.03940 0.04341 0.04441 0.05439 Eigenvalues --- 0.05959 0.06103 0.06436 0.06812 0.07301 Eigenvalues --- 0.07864 0.09583 0.09752 0.10182 0.10513 Eigenvalues --- 0.11572 0.13512 0.15177 0.16210 0.19579 Eigenvalues --- 0.27595 0.28637 0.29819 0.31027 0.33913 Eigenvalues --- 0.35202 0.36874 0.38961 0.39353 0.39886 Eigenvalues --- 0.40005 0.40131 0.40399 0.40638 0.40791 Eigenvalues --- 0.42860 0.44774 0.45022 0.48162 0.51251 Eigenvalues --- 0.68458 0.95909 0.96337 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D60 1 -0.61979 -0.59108 0.13291 -0.12524 0.12428 D6 D33 R7 D46 D3 1 0.11366 -0.11227 0.11021 0.10657 0.10251 RFO step: Lambda0=2.644548070D-05 Lambda=-2.75612357D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03570482 RMS(Int)= 0.00057555 Iteration 2 RMS(Cart)= 0.00067883 RMS(Int)= 0.00014896 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00014896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64054 -0.00314 0.00000 -0.00965 -0.00957 2.63097 R2 2.63979 -0.00061 0.00000 -0.00046 -0.00039 2.63940 R3 2.08050 -0.00021 0.00000 -0.00074 -0.00074 2.07977 R4 4.08385 0.00222 0.00000 0.02914 0.02926 4.11311 R5 2.08343 -0.00028 0.00000 -0.00039 -0.00039 2.08304 R6 2.81288 0.00032 0.00000 0.00376 0.00369 2.81657 R7 2.63054 0.00124 0.00000 0.00391 0.00389 2.63443 R8 4.06988 0.00076 0.00000 -0.01071 -0.01083 4.05905 R9 2.08376 -0.00050 0.00000 -0.00003 -0.00003 2.08373 R10 2.82387 -0.00282 0.00000 -0.00909 -0.00907 2.81479 R11 2.07970 0.00006 0.00000 -0.00011 -0.00011 2.07958 R12 2.06266 0.00034 0.00000 0.00159 0.00159 2.06425 R13 2.66273 0.00024 0.00000 -0.00001 0.00004 2.66277 R14 2.81318 -0.00075 0.00000 -0.00270 -0.00263 2.81054 R15 2.06679 0.00009 0.00000 -0.00038 -0.00038 2.06640 R16 2.81932 0.00052 0.00000 0.00059 0.00055 2.81988 R17 2.12408 0.00023 0.00000 -0.00284 -0.00284 2.12124 R18 2.12711 -0.00012 0.00000 0.00049 0.00049 2.12760 R19 2.86620 0.00246 0.00000 0.01432 0.01426 2.88046 R20 2.12335 0.00042 0.00000 -0.00275 -0.00275 2.12060 R21 2.12601 0.00020 0.00000 0.00217 0.00217 2.12818 R22 2.30513 0.00550 0.00000 0.00176 0.00176 2.30689 R23 2.64463 0.00710 0.00000 0.02328 0.02326 2.66789 R24 2.30786 -0.00455 0.00000 -0.00179 -0.00179 2.30607 R25 2.68506 -0.00950 0.00000 -0.02768 -0.02777 2.65730 A1 2.07133 0.00025 0.00000 -0.00693 -0.00704 2.06429 A2 2.10212 -0.00004 0.00000 0.00491 0.00483 2.10695 A3 2.10050 -0.00029 0.00000 -0.00088 -0.00093 2.09958 A4 1.67312 0.00162 0.00000 0.02403 0.02383 1.69695 A5 2.08512 -0.00008 0.00000 0.00855 0.00841 2.09353 A6 2.09340 0.00061 0.00000 0.00010 0.00002 2.09342 A7 1.71126 0.00022 0.00000 -0.00083 -0.00086 1.71039 A8 1.64184 -0.00082 0.00000 -0.00198 -0.00195 1.63989 A9 2.04833 -0.00091 0.00000 -0.01643 -0.01648 2.03184 A10 1.63272 0.00145 0.00000 0.04738 0.04733 1.68005 A11 2.11288 -0.00040 0.00000 -0.01911 -0.01876 2.09412 A12 2.09665 0.00013 0.00000 0.00026 0.00024 2.09690 A13 1.74208 -0.00079 0.00000 -0.02827 -0.02776 1.71431 A14 1.67919 -0.00030 0.00000 -0.01099 -0.01123 1.66795 A15 2.00773 0.00011 0.00000 0.01491 0.01456 2.02229 A16 2.06505 -0.00037 0.00000 -0.00361 -0.00388 2.06117 A17 2.10158 0.00010 0.00000 0.00080 0.00071 2.10228 A18 2.10840 0.00018 0.00000 -0.00076 -0.00080 2.10760 A19 1.57202 0.00017 0.00000 -0.01446 -0.01407 1.55794 A20 1.87981 -0.00026 0.00000 -0.00023 -0.00071 1.87910 A21 1.67929 0.00042 0.00000 0.03304 0.03308 1.71236 A22 2.19631 0.00040 0.00000 0.00573 0.00563 2.20194 A23 2.12222 -0.00048 0.00000 -0.01535 -0.01535 2.10687 A24 1.86986 -0.00009 0.00000 0.00213 0.00213 1.87199 A25 1.87657 -0.00050 0.00000 -0.00363 -0.00425 1.87232 A26 1.53878 -0.00004 0.00000 0.00716 0.00737 1.54615 A27 1.79870 0.00035 0.00000 -0.01594 -0.01567 1.78303 A28 2.22824 -0.00033 0.00000 -0.02672 -0.02670 2.20154 A29 1.86356 -0.00028 0.00000 -0.00149 -0.00149 1.86207 A30 2.05873 0.00079 0.00000 0.03528 0.03531 2.09404 A31 1.91025 -0.00031 0.00000 0.00750 0.00748 1.91773 A32 1.88301 -0.00033 0.00000 -0.00779 -0.00801 1.87500 A33 1.99400 -0.00012 0.00000 -0.00837 -0.00842 1.98557 A34 1.84842 0.00038 0.00000 0.01061 0.01071 1.85913 A35 1.90573 0.00077 0.00000 0.01308 0.01303 1.91876 A36 1.91678 -0.00037 0.00000 -0.01381 -0.01392 1.90286 A37 1.98343 -0.00114 0.00000 -0.00702 -0.00722 1.97621 A38 1.91167 0.00057 0.00000 0.01377 0.01375 1.92541 A39 1.88398 0.00018 0.00000 -0.00736 -0.00755 1.87643 A40 1.90244 0.00083 0.00000 0.01807 0.01797 1.92041 A41 1.91918 0.00006 0.00000 -0.01394 -0.01396 1.90523 A42 1.85906 -0.00047 0.00000 -0.00357 -0.00345 1.85561 A43 2.35349 -0.00122 0.00000 0.00011 -0.00030 2.35319 A44 1.90996 -0.00223 0.00000 -0.00896 -0.00909 1.90087 A45 2.01902 0.00348 0.00000 0.01050 0.01009 2.02911 A46 2.34389 0.00176 0.00000 0.00563 0.00543 2.34932 A47 1.90007 0.00188 0.00000 0.00589 0.00574 1.90581 A48 2.03802 -0.00362 0.00000 -0.00990 -0.01009 2.02792 A49 1.88071 0.00074 0.00000 0.00306 0.00313 1.88385 D1 -1.15608 0.00084 0.00000 0.01987 0.01999 -1.13610 D2 -2.94836 -0.00038 0.00000 0.00438 0.00429 -2.94407 D3 0.55669 0.00096 0.00000 0.03191 0.03199 0.58868 D4 1.84039 0.00015 0.00000 -0.00280 -0.00278 1.83761 D5 0.04811 -0.00107 0.00000 -0.01829 -0.01847 0.02964 D6 -2.73003 0.00027 0.00000 0.00924 0.00923 -2.72080 D7 0.01946 -0.00017 0.00000 -0.00819 -0.00826 0.01120 D8 3.02524 -0.00088 0.00000 -0.03784 -0.03796 2.98728 D9 -2.97715 0.00050 0.00000 0.01397 0.01391 -2.96325 D10 0.02864 -0.00021 0.00000 -0.01569 -0.01580 0.01284 D11 3.12840 0.00040 0.00000 0.03589 0.03592 -3.11887 D12 0.89520 -0.00003 0.00000 0.03564 0.03566 0.93085 D13 -1.02877 -0.00004 0.00000 0.02083 0.02070 -1.00807 D14 -1.04419 0.00073 0.00000 0.04997 0.05002 -0.99417 D15 3.00580 0.00030 0.00000 0.04972 0.04976 3.05556 D16 1.08183 0.00030 0.00000 0.03491 0.03480 1.11663 D17 1.02202 -0.00033 0.00000 0.03265 0.03267 1.05469 D18 -1.21118 -0.00076 0.00000 0.03240 0.03240 -1.17877 D19 -3.13514 -0.00076 0.00000 0.01759 0.01744 -3.11770 D20 -0.56258 -0.00092 0.00000 -0.02481 -0.02484 -0.58742 D21 -2.69482 -0.00162 0.00000 -0.05350 -0.05344 -2.74826 D22 1.57093 -0.00146 0.00000 -0.05251 -0.05241 1.51852 D23 1.16807 0.00058 0.00000 0.00204 0.00181 1.16988 D24 -0.96417 -0.00012 0.00000 -0.02665 -0.02679 -0.99097 D25 -2.98161 0.00004 0.00000 -0.02566 -0.02576 -3.00737 D26 2.93498 0.00023 0.00000 -0.00285 -0.00302 2.93195 D27 0.80274 -0.00047 0.00000 -0.03155 -0.03163 0.77111 D28 -1.21470 -0.00031 0.00000 -0.03056 -0.03059 -1.24529 D29 1.17174 -0.00010 0.00000 -0.00785 -0.00798 1.16376 D30 -1.83349 0.00061 0.00000 0.02180 0.02169 -1.81180 D31 2.98150 -0.00020 0.00000 -0.01532 -0.01548 2.96602 D32 -0.02373 0.00051 0.00000 0.01433 0.01420 -0.00953 D33 -0.56107 -0.00065 0.00000 -0.02341 -0.02344 -0.58451 D34 2.71688 0.00007 0.00000 0.00624 0.00623 2.72312 D35 -1.12928 0.00094 0.00000 0.05120 0.05116 -1.07812 D36 2.90021 0.00142 0.00000 0.07786 0.07784 2.97805 D37 0.83551 0.00059 0.00000 0.04116 0.04119 0.87670 D38 3.01822 0.00115 0.00000 0.06451 0.06470 3.08292 D39 0.76453 0.00163 0.00000 0.09117 0.09137 0.85590 D40 -1.30017 0.00080 0.00000 0.05447 0.05473 -1.24544 D41 0.97976 0.00128 0.00000 0.05771 0.05773 1.03749 D42 -1.27393 0.00176 0.00000 0.08437 0.08440 -1.18953 D43 2.94455 0.00092 0.00000 0.04767 0.04776 2.99231 D44 2.65034 0.00098 0.00000 0.04383 0.04378 2.69411 D45 -1.62927 0.00110 0.00000 0.05606 0.05596 -1.57331 D46 0.50747 0.00030 0.00000 0.02697 0.02704 0.53450 D47 0.94399 -0.00057 0.00000 -0.00513 -0.00500 0.93899 D48 2.94758 -0.00045 0.00000 0.00710 0.00718 2.95476 D49 -1.19888 -0.00125 0.00000 -0.02199 -0.02174 -1.22062 D50 -0.86922 0.00045 0.00000 0.02892 0.02894 -0.84028 D51 1.13436 0.00057 0.00000 0.04115 0.04113 1.17549 D52 -3.01209 -0.00023 0.00000 0.01206 0.01220 -2.99989 D53 0.13102 -0.00006 0.00000 -0.04891 -0.04879 0.08223 D54 1.90450 -0.00070 0.00000 -0.05518 -0.05507 1.84944 D55 -1.78946 -0.00011 0.00000 -0.02856 -0.02857 -1.81803 D56 -1.67406 -0.00027 0.00000 -0.03235 -0.03226 -1.70632 D57 0.09942 -0.00091 0.00000 -0.03861 -0.03853 0.06088 D58 2.68864 -0.00032 0.00000 -0.01199 -0.01204 2.67660 D59 1.92094 0.00028 0.00000 -0.01120 -0.01111 1.90982 D60 -2.58877 -0.00037 0.00000 -0.01746 -0.01739 -2.60616 D61 0.00045 0.00022 0.00000 0.00916 0.00911 0.00956 D62 -1.18597 -0.00110 0.00000 -0.03511 -0.03515 -1.22113 D63 1.91172 0.00005 0.00000 0.01551 0.01537 1.92709 D64 0.45331 -0.00071 0.00000 -0.03393 -0.03401 0.41930 D65 -2.73219 0.00044 0.00000 0.01669 0.01652 -2.71567 D66 -3.11830 -0.00096 0.00000 -0.04761 -0.04750 3.11738 D67 -0.02061 0.00020 0.00000 0.00301 0.00303 -0.01758 D68 1.24330 -0.00037 0.00000 -0.04392 -0.04378 1.19952 D69 -1.95485 0.00010 0.00000 -0.00643 -0.00618 -1.96103 D70 -3.06556 -0.00089 0.00000 -0.05532 -0.05562 -3.12119 D71 0.01947 -0.00041 0.00000 -0.01783 -0.01802 0.00145 D72 -0.41350 -0.00073 0.00000 -0.05328 -0.05312 -0.46662 D73 2.67154 -0.00026 0.00000 -0.01579 -0.01552 2.65602 D74 0.04126 -0.00002 0.00000 -0.00523 -0.00530 0.03597 D75 2.17860 0.00054 0.00000 0.02103 0.02094 2.19954 D76 -2.07266 0.00049 0.00000 0.01927 0.01909 -2.05357 D77 -2.10406 -0.00012 0.00000 -0.01906 -0.01902 -2.12309 D78 0.03327 0.00044 0.00000 0.00720 0.00721 0.04049 D79 2.06520 0.00039 0.00000 0.00544 0.00536 2.07056 D80 2.15946 -0.00081 0.00000 -0.03151 -0.03138 2.12808 D81 -1.98639 -0.00024 0.00000 -0.00524 -0.00514 -1.99152 D82 0.04554 -0.00030 0.00000 -0.00700 -0.00699 0.03855 D83 0.03271 -0.00043 0.00000 -0.01414 -0.01429 0.01842 D84 3.13977 0.00038 0.00000 0.02550 0.02548 -3.11793 D85 -0.03233 0.00053 0.00000 0.01964 0.01986 -0.01247 D86 3.06393 0.00106 0.00000 0.05015 0.05015 3.11408 Item Value Threshold Converged? Maximum Force 0.009503 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 0.140859 0.001800 NO RMS Displacement 0.035622 0.001200 NO Predicted change in Energy=-1.524753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.053231 0.780200 -0.199572 2 6 0 -0.735689 0.546587 0.184964 3 6 0 -1.634956 3.106010 0.179814 4 6 0 -2.519984 2.096607 -0.196078 5 1 0 -2.659321 -0.022595 -0.646135 6 1 0 -3.501978 2.341329 -0.628315 7 6 0 0.221118 1.602261 -1.460485 8 1 0 1.195905 1.322647 -1.054481 9 6 0 -0.318754 2.903033 -1.505452 10 1 0 0.183910 3.821170 -1.189098 11 1 0 -1.912365 4.163579 0.036789 12 1 0 -0.280747 -0.443347 0.017277 13 6 0 -0.592357 2.841233 1.210137 14 1 0 0.276489 3.536207 1.061313 15 1 0 -1.037088 3.094857 2.212878 16 6 0 -0.104785 1.397236 1.233696 17 1 0 1.013007 1.367365 1.139251 18 1 0 -0.350192 0.940484 2.233416 19 6 0 -0.383229 0.834713 -2.581922 20 6 0 -1.271416 2.932146 -2.653620 21 8 0 -1.986560 3.785986 -3.152323 22 8 0 -0.260785 -0.301289 -3.011748 23 8 0 -1.290998 1.668539 -3.270275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392250 0.000000 3 C 2.393382 2.712812 0.000000 4 C 1.396709 2.394047 1.394082 0.000000 5 H 1.100564 2.171417 3.394065 2.170940 0.000000 6 H 2.172513 3.396303 2.173380 1.100469 2.509686 7 C 2.727333 2.176563 2.897731 3.058879 3.405914 8 H 3.403235 2.422715 3.566180 3.891491 4.103558 9 C 3.036471 2.929877 2.147954 2.685181 3.843954 10 H 3.902751 3.668325 2.386137 3.357269 4.811788 11 H 3.394549 3.806462 1.102663 2.166979 4.306782 12 H 2.164669 1.102298 3.802398 3.392796 2.504947 13 C 2.892973 2.517324 1.489525 2.499531 3.989936 14 H 3.822696 3.275717 2.148425 3.387291 4.919291 15 H 3.494295 3.270620 2.119179 2.999759 4.530353 16 C 2.496284 1.490464 2.524282 2.892500 3.474959 17 H 3.396915 2.154595 3.309851 3.846677 4.313419 18 H 2.974133 2.121301 3.249215 3.456452 3.814631 19 C 2.909892 2.804087 3.788509 3.442434 3.108512 20 C 3.356256 3.746392 2.861947 2.880375 3.832332 21 O 4.214016 4.816208 3.418937 3.446437 4.608565 22 O 3.505826 3.341167 4.866631 4.333807 3.380351 23 O 3.286238 3.675026 3.753364 3.338314 3.408571 6 7 8 9 10 6 H 0.000000 7 C 3.885894 0.000000 8 H 4.825913 1.092352 0.000000 9 C 3.349298 1.409075 2.234992 0.000000 10 H 4.011257 2.235753 2.699050 1.093493 0.000000 11 H 2.507952 3.654302 4.350070 2.550897 2.452430 12 H 4.306686 2.572967 2.539272 3.676739 4.456159 13 C 3.477888 3.054343 3.260748 2.730036 2.705401 14 H 4.308061 3.178471 3.197149 2.709890 2.270270 15 H 3.836126 4.159869 4.336199 3.791936 3.686707 16 C 3.987395 2.721554 2.633080 3.133072 3.439293 17 H 4.945502 2.727800 2.201798 3.335614 3.482782 18 H 4.481699 3.795951 3.653318 4.222762 4.505244 19 C 3.976566 1.487275 2.250516 2.332573 3.343730 20 C 3.070233 2.328051 3.351925 1.492214 2.247924 21 O 3.279351 3.536214 4.538398 2.504669 2.926846 22 O 4.813473 2.502429 2.930871 3.541182 4.529291 23 O 3.510133 2.359285 3.348741 2.363014 3.337734 11 12 13 14 15 11 H 0.000000 12 H 4.887364 0.000000 13 C 2.206302 3.508344 0.000000 14 H 2.496864 4.151792 1.122511 0.000000 15 H 2.577526 4.232210 1.125878 1.801770 0.000000 16 C 3.514625 2.213229 1.524273 2.179514 2.170231 17 H 4.194287 2.492249 2.180483 2.291814 2.887870 18 H 4.201654 2.613634 2.172232 2.916219 2.261320 19 C 4.503027 2.898237 4.295296 4.583281 5.340964 20 C 3.027465 4.416907 3.924029 4.069598 4.874853 21 O 3.212244 5.553685 4.676260 4.789416 5.492225 22 O 5.652994 3.032420 5.273490 5.621821 6.279584 23 O 4.189032 4.035922 4.683738 4.970699 5.671315 16 17 18 19 20 16 C 0.000000 17 H 1.122173 0.000000 18 H 1.126183 1.799371 0.000000 19 C 3.866899 4.010028 4.816613 0.000000 20 C 4.339147 4.696062 5.357097 2.278868 0.000000 21 O 5.337074 5.767559 6.307199 3.406764 1.220319 22 O 4.575272 4.651639 5.390894 1.220755 3.406572 23 O 4.665454 4.984282 5.630790 1.411786 1.406182 21 22 23 21 O 0.000000 22 O 4.438905 0.000000 23 O 2.231883 2.237945 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 0.831362 -0.606495 1.471877 2 6 0 1.277127 -1.336097 0.373089 3 6 0 1.331896 1.371919 0.221428 4 6 0 0.865429 0.787853 1.398177 5 1 0 0.318471 -1.105934 2.307787 6 1 0 0.390917 1.399468 2.180352 7 6 0 -0.266973 -0.699898 -1.022774 8 1 0 0.179486 -1.340458 -1.786706 9 6 0 -0.285920 0.709045 -1.026360 10 1 0 0.096332 1.357108 -1.819849 11 1 0 1.219123 2.457234 0.062563 12 1 0 1.092537 -2.421613 0.321693 13 6 0 2.405513 0.707515 -0.568886 14 1 0 2.334237 1.017264 -1.645457 15 1 0 3.392309 1.094311 -0.189119 16 6 0 2.394135 -0.813082 -0.463710 17 1 0 2.359827 -1.269026 -1.488508 18 1 0 3.358538 -1.158480 0.004172 19 6 0 -1.451514 -1.155112 -0.247125 20 6 0 -1.482225 1.123525 -0.236573 21 8 0 -1.982464 2.195787 0.062079 22 8 0 -1.922038 -2.242678 0.046217 23 8 0 -2.152343 -0.023724 0.223980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574541 0.8576821 0.6508979 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5912162476 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512996956893E-01 A.U. after 15 cycles Convg = 0.2985D-08 -V/T = 0.9989 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 -0.000359722 -0.000311877 -0.000110946 2 6 0.001762206 0.000253577 -0.000116947 3 6 -0.001094861 0.000330026 -0.001148650 4 6 0.000171712 0.000221619 0.000546053 5 1 -0.000058003 -0.000082683 -0.000019482 6 1 0.000045576 0.000015214 -0.000148333 7 6 -0.000732429 -0.000598088 0.000108411 8 1 -0.000014103 -0.000120647 -0.000058638 9 6 0.000471565 -0.000469436 -0.000829903 10 1 0.000004572 -0.000180514 0.000561729 11 1 -0.000293181 -0.000088413 -0.000248181 12 1 0.000129765 0.000030364 0.000073650 13 6 0.001116763 -0.000722593 0.000791923 14 1 0.000144365 -0.000081966 0.000056770 15 1 0.000091112 -0.000004911 0.000164705 16 6 -0.001104453 0.000818188 -0.000175240 17 1 -0.000051051 0.000054956 -0.000129618 18 1 -0.000151811 0.000085391 -0.000053665 19 6 -0.001030658 0.000533599 -0.000334317 20 6 0.000577621 0.001037623 0.000870130 21 8 -0.000650463 0.000757487 -0.000009428 22 8 -0.000300674 0.000774838 0.000016365 23 8 0.001326151 -0.002251751 0.000193610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251751 RMS 0.000609851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001464922 RMS 0.000274716 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 18 22 24 25 26 27 28 32 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 --- -0.09158 0.00072 0.00358 0.00728 0.00936 Eigenvalues --- 0.00954 0.01191 0.01257 0.01606 0.02055 Eigenvalues --- 0.02181 0.02569 0.02735 0.02897 0.03080 Eigenvalues --- 0.03441 0.03510 0.03601 0.03668 0.03779 Eigenvalues --- 0.03830 0.03948 0.04430 0.04498 0.05497 Eigenvalues --- 0.05985 0.06126 0.06453 0.06852 0.07300 Eigenvalues --- 0.07943 0.09596 0.09705 0.10122 0.10589 Eigenvalues --- 0.11599 0.13540 0.15188 0.16220 0.19599 Eigenvalues --- 0.27586 0.28733 0.30032 0.31150 0.33983 Eigenvalues --- 0.35358 0.36924 0.38990 0.39366 0.39886 Eigenvalues --- 0.40012 0.40132 0.40400 0.40643 0.40794 Eigenvalues --- 0.42875 0.44785 0.45070 0.48190 0.51277 Eigenvalues --- 0.68441 0.95911 0.96541 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D60 1 0.62187 0.58754 -0.13232 0.12545 -0.12332 D6 D33 R7 D46 D73 1 -0.11352 0.11344 -0.11200 -0.10833 0.10401 RFO step: Lambda0=2.066569336D-06 Lambda=-6.48756156D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06662700 RMS(Int)= 0.00169259 Iteration 2 RMS(Cart)= 0.00254147 RMS(Int)= 0.00060143 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00060143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63097 0.00046 0.00000 0.00234 0.00254 2.63351 R2 2.63940 0.00027 0.00000 0.00291 0.00338 2.64278 R3 2.07977 0.00010 0.00000 0.00039 0.00039 2.08016 R4 4.11311 -0.00056 0.00000 -0.03711 -0.03726 4.07584 R5 2.08304 0.00002 0.00000 -0.00009 -0.00009 2.08295 R6 2.81657 -0.00035 0.00000 -0.00099 -0.00092 2.81565 R7 2.63443 -0.00026 0.00000 -0.00338 -0.00313 2.63130 R8 4.05905 -0.00010 0.00000 0.04148 0.04133 4.10037 R9 2.08373 0.00002 0.00000 -0.00098 -0.00098 2.08275 R10 2.81479 0.00118 0.00000 0.00713 0.00710 2.82189 R11 2.07958 0.00002 0.00000 0.00068 0.00068 2.08026 R12 2.06425 0.00000 0.00000 0.00118 0.00118 2.06543 R13 2.66277 -0.00013 0.00000 -0.00322 -0.00381 2.65896 R14 2.81054 -0.00014 0.00000 0.00521 0.00518 2.81572 R15 2.06640 0.00001 0.00000 -0.00131 -0.00131 2.06509 R16 2.81988 -0.00060 0.00000 -0.01047 -0.01048 2.80939 R17 2.12124 0.00005 0.00000 -0.00032 -0.00032 2.12092 R18 2.12760 0.00011 0.00000 0.00110 0.00110 2.12870 R19 2.88046 -0.00088 0.00000 -0.00722 -0.00718 2.87328 R20 2.12060 -0.00004 0.00000 0.00103 0.00103 2.12163 R21 2.12818 -0.00005 0.00000 0.00010 0.00010 2.12828 R22 2.30689 -0.00076 0.00000 -0.00089 -0.00089 2.30600 R23 2.66789 -0.00146 0.00000 -0.01269 -0.01264 2.65525 R24 2.30607 0.00092 0.00000 0.00128 0.00128 2.30735 R25 2.65730 0.00124 0.00000 0.01354 0.01360 2.67090 A1 2.06429 -0.00006 0.00000 -0.00127 -0.00163 2.06266 A2 2.10695 0.00002 0.00000 0.00045 0.00064 2.10759 A3 2.09958 0.00004 0.00000 0.00044 0.00053 2.10011 A4 1.69695 -0.00005 0.00000 -0.01168 -0.01222 1.68473 A5 2.09353 0.00000 0.00000 0.00193 0.00202 2.09555 A6 2.09342 -0.00020 0.00000 -0.00317 -0.00315 2.09027 A7 1.71039 -0.00002 0.00000 -0.00219 -0.00131 1.70909 A8 1.63989 0.00014 0.00000 0.02215 0.02160 1.66149 A9 2.03184 0.00017 0.00000 -0.00171 -0.00176 2.03009 A10 1.68005 0.00007 0.00000 0.01085 0.01007 1.69012 A11 2.09412 -0.00002 0.00000 0.00046 0.00052 2.09464 A12 2.09690 -0.00011 0.00000 -0.00772 -0.00767 2.08923 A13 1.71431 0.00007 0.00000 -0.00403 -0.00305 1.71126 A14 1.66795 -0.00015 0.00000 -0.01829 -0.01877 1.64918 A15 2.02229 0.00014 0.00000 0.01151 0.01147 2.03375 A16 2.06117 -0.00001 0.00000 0.00503 0.00472 2.06589 A17 2.10228 -0.00001 0.00000 -0.00518 -0.00512 2.09716 A18 2.10760 0.00000 0.00000 -0.00136 -0.00122 2.10637 A19 1.55794 -0.00016 0.00000 -0.02369 -0.02267 1.53527 A20 1.87910 0.00008 0.00000 -0.00231 -0.00516 1.87393 A21 1.71236 0.00011 0.00000 0.04970 0.05108 1.76345 A22 2.20194 -0.00006 0.00000 0.00030 0.00039 2.20233 A23 2.10687 0.00017 0.00000 -0.00052 -0.00069 2.10618 A24 1.87199 -0.00010 0.00000 -0.00805 -0.00797 1.86402 A25 1.87232 0.00008 0.00000 0.01330 0.01059 1.88290 A26 1.54615 -0.00002 0.00000 -0.00118 0.00012 1.54627 A27 1.78303 -0.00033 0.00000 -0.06187 -0.06064 1.72239 A28 2.20154 -0.00008 0.00000 0.00086 0.00070 2.20224 A29 1.86207 0.00023 0.00000 0.01055 0.01073 1.87279 A30 2.09404 -0.00003 0.00000 0.01244 0.01146 2.10550 A31 1.91773 0.00020 0.00000 0.00681 0.00697 1.92470 A32 1.87500 0.00012 0.00000 0.00049 0.00069 1.87569 A33 1.98557 -0.00021 0.00000 -0.00662 -0.00719 1.97838 A34 1.85913 -0.00005 0.00000 -0.00223 -0.00232 1.85681 A35 1.91876 -0.00011 0.00000 0.00155 0.00148 1.92024 A36 1.90286 0.00006 0.00000 0.00013 0.00055 1.90341 A37 1.97621 0.00050 0.00000 0.01365 0.01323 1.98944 A38 1.92541 -0.00022 0.00000 -0.00960 -0.00941 1.91601 A39 1.87643 -0.00010 0.00000 -0.00182 -0.00175 1.87469 A40 1.92041 -0.00021 0.00000 -0.00176 -0.00192 1.91849 A41 1.90523 -0.00015 0.00000 -0.00532 -0.00488 1.90035 A42 1.85561 0.00016 0.00000 0.00434 0.00426 1.85986 A43 2.35319 0.00027 0.00000 -0.00144 -0.00139 2.35180 A44 1.90087 0.00025 0.00000 0.00438 0.00424 1.90511 A45 2.02911 -0.00052 0.00000 -0.00299 -0.00292 2.02618 A46 2.34932 -0.00008 0.00000 0.00481 0.00481 2.35413 A47 1.90581 -0.00050 0.00000 -0.00742 -0.00758 1.89823 A48 2.02792 0.00058 0.00000 0.00290 0.00290 2.03082 A49 1.88385 0.00012 0.00000 0.00084 0.00077 1.88462 D1 -1.13610 -0.00002 0.00000 -0.02153 -0.02037 -1.15647 D2 -2.94407 0.00003 0.00000 -0.01217 -0.01175 -2.95582 D3 0.58868 0.00008 0.00000 -0.00324 -0.00307 0.58561 D4 1.83761 -0.00006 0.00000 -0.02405 -0.02332 1.81429 D5 0.02964 -0.00001 0.00000 -0.01469 -0.01470 0.01494 D6 -2.72080 0.00004 0.00000 -0.00576 -0.00601 -2.72681 D7 0.01120 -0.00002 0.00000 -0.01594 -0.01588 -0.00468 D8 2.98728 -0.00012 0.00000 -0.02621 -0.02661 2.96067 D9 -2.96325 0.00002 0.00000 -0.01344 -0.01296 -2.97620 D10 0.01284 -0.00008 0.00000 -0.02370 -0.02369 -0.01085 D11 -3.11887 0.00008 0.00000 0.09581 0.09573 -3.02314 D12 0.93085 0.00019 0.00000 0.10535 0.10503 1.03589 D13 -1.00807 0.00024 0.00000 0.09503 0.09462 -0.91345 D14 -0.99417 0.00007 0.00000 0.09445 0.09461 -0.89956 D15 3.05556 0.00018 0.00000 0.10400 0.10391 -3.12372 D16 1.11663 0.00023 0.00000 0.09367 0.09350 1.21013 D17 1.05469 0.00027 0.00000 0.09668 0.09690 1.15159 D18 -1.17877 0.00038 0.00000 0.10622 0.10620 -1.07257 D19 -3.11770 0.00042 0.00000 0.09590 0.09579 -3.02191 D20 -0.58742 -0.00011 0.00000 0.03845 0.03834 -0.54907 D21 -2.74826 -0.00004 0.00000 0.03809 0.03843 -2.70983 D22 1.51852 -0.00006 0.00000 0.03901 0.03927 1.55779 D23 1.16988 -0.00012 0.00000 0.03751 0.03640 1.20628 D24 -0.99097 -0.00004 0.00000 0.03716 0.03649 -0.95448 D25 -3.00737 -0.00006 0.00000 0.03807 0.03733 -2.97004 D26 2.93195 -0.00004 0.00000 0.04626 0.04587 2.97782 D27 0.77111 0.00004 0.00000 0.04590 0.04596 0.81707 D28 -1.24529 0.00002 0.00000 0.04682 0.04680 -1.19850 D29 1.16376 -0.00016 0.00000 -0.02149 -0.02270 1.14106 D30 -1.81180 -0.00007 0.00000 -0.01082 -0.01153 -1.82333 D31 2.96602 -0.00004 0.00000 -0.01943 -0.01993 2.94610 D32 -0.00953 0.00005 0.00000 -0.00876 -0.00875 -0.01829 D33 -0.58451 0.00001 0.00000 -0.00493 -0.00510 -0.58961 D34 2.72312 0.00010 0.00000 0.00574 0.00607 2.72919 D35 -1.07812 0.00017 0.00000 0.10800 0.10812 -0.97000 D36 2.97805 0.00024 0.00000 0.10475 0.10506 3.08310 D37 0.87670 0.00031 0.00000 0.09830 0.09820 0.97490 D38 3.08292 0.00015 0.00000 0.10583 0.10586 -3.09441 D39 0.85590 0.00023 0.00000 0.10258 0.10280 0.95870 D40 -1.24544 0.00030 0.00000 0.09613 0.09594 -1.14950 D41 1.03749 0.00003 0.00000 0.09863 0.09851 1.13600 D42 -1.18953 0.00011 0.00000 0.09539 0.09545 -1.09408 D43 2.99231 0.00018 0.00000 0.08894 0.08860 3.08091 D44 2.69411 -0.00006 0.00000 0.04330 0.04287 2.73699 D45 -1.57331 0.00005 0.00000 0.04448 0.04415 -1.52916 D46 0.53450 0.00007 0.00000 0.04084 0.04083 0.57533 D47 0.93899 -0.00002 0.00000 0.04329 0.04389 0.98288 D48 2.95476 0.00009 0.00000 0.04448 0.04517 2.99993 D49 -1.22062 0.00011 0.00000 0.04083 0.04185 -1.17877 D50 -0.84028 -0.00005 0.00000 0.05496 0.05492 -0.78536 D51 1.17549 0.00006 0.00000 0.05615 0.05620 1.23169 D52 -2.99989 0.00009 0.00000 0.05250 0.05288 -2.94701 D53 0.08223 -0.00030 0.00000 -0.11835 -0.11851 -0.03628 D54 1.84944 -0.00030 0.00000 -0.10879 -0.10943 1.74000 D55 -1.81803 -0.00006 0.00000 -0.05865 -0.05903 -1.87706 D56 -1.70632 -0.00012 0.00000 -0.08507 -0.08446 -1.79078 D57 0.06088 -0.00013 0.00000 -0.07551 -0.07539 -0.01450 D58 2.67660 0.00011 0.00000 -0.02537 -0.02498 2.65162 D59 1.90982 -0.00019 0.00000 -0.06669 -0.06643 1.84339 D60 -2.60616 -0.00019 0.00000 -0.05713 -0.05736 -2.66351 D61 0.00956 0.00005 0.00000 -0.00699 -0.00695 0.00261 D62 -1.22113 0.00005 0.00000 0.01915 0.01745 -1.20368 D63 1.92709 0.00009 0.00000 0.02875 0.02675 1.95384 D64 0.41930 -0.00004 0.00000 0.02125 0.02152 0.44082 D65 -2.71567 0.00000 0.00000 0.03085 0.03083 -2.68484 D66 3.11738 -0.00004 0.00000 0.00450 0.00520 3.12259 D67 -0.01758 -0.00001 0.00000 0.01410 0.01451 -0.00307 D68 1.19952 -0.00020 0.00000 -0.01606 -0.01451 1.18500 D69 -1.96103 -0.00012 0.00000 0.00470 0.00671 -1.95432 D70 -3.12119 -0.00017 0.00000 -0.02319 -0.02402 3.13798 D71 0.00145 -0.00008 0.00000 -0.00243 -0.00280 -0.00134 D72 -0.46662 0.00003 0.00000 0.01910 0.01915 -0.44747 D73 2.65602 0.00011 0.00000 0.03986 0.04037 2.69639 D74 0.03597 0.00008 0.00000 -0.05350 -0.05359 -0.01762 D75 2.19954 0.00000 0.00000 -0.05747 -0.05775 2.14179 D76 -2.05357 -0.00001 0.00000 -0.05631 -0.05652 -2.11009 D77 -2.12309 0.00005 0.00000 -0.05881 -0.05862 -2.18171 D78 0.04049 -0.00003 0.00000 -0.06278 -0.06278 -0.02230 D79 2.07056 -0.00004 0.00000 -0.06163 -0.06155 2.00901 D80 2.12808 0.00014 0.00000 -0.05708 -0.05698 2.07110 D81 -1.99152 0.00006 0.00000 -0.06105 -0.06115 -2.05267 D82 0.03855 0.00005 0.00000 -0.05990 -0.05992 -0.02137 D83 0.01842 -0.00005 0.00000 -0.01550 -0.01619 0.00223 D84 -3.11793 -0.00002 0.00000 -0.00791 -0.00883 -3.12676 D85 -0.01247 0.00008 0.00000 0.01123 0.01188 -0.00060 D86 3.11408 0.00014 0.00000 0.02774 0.02871 -3.14039 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.300336 0.001800 NO RMS Displacement 0.066526 0.001200 NO Predicted change in Energy=-4.279304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022625 0.747171 -0.182429 2 6 0 -0.699746 0.551144 0.209573 3 6 0 -1.660988 3.093055 0.150858 4 6 0 -2.514855 2.055777 -0.214945 5 1 0 -2.611436 -0.078933 -0.609693 6 1 0 -3.490746 2.268232 -0.677892 7 6 0 0.205756 1.538613 -1.480678 8 1 0 1.176078 1.198458 -1.110043 9 6 0 -0.260656 2.866081 -1.490996 10 1 0 0.276744 3.741569 -1.118260 11 1 0 -1.951922 4.139201 -0.037973 12 1 0 -0.226043 -0.435744 0.080682 13 6 0 -0.634731 2.867383 1.211873 14 1 0 0.207884 3.600301 1.100168 15 1 0 -1.119661 3.089440 2.204062 16 6 0 -0.090632 1.447736 1.231891 17 1 0 1.024977 1.463827 1.106794 18 1 0 -0.293867 0.993729 2.242329 19 6 0 -0.463706 0.838101 -2.612601 20 6 0 -1.218233 2.989532 -2.621476 21 8 0 -1.902314 3.892789 -3.076438 22 8 0 -0.419716 -0.292439 -3.069804 23 8 0 -1.313566 1.739932 -3.274972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393592 0.000000 3 C 2.396880 2.718225 0.000000 4 C 1.398498 2.395570 1.392425 0.000000 5 H 1.100773 2.173189 3.397543 2.173049 0.000000 6 H 2.171288 3.394947 2.171446 1.100828 2.507394 7 C 2.697686 2.156844 2.926249 3.044875 3.363278 8 H 3.360926 2.383090 3.637075 3.893479 4.028317 9 C 3.050682 2.905799 2.169823 2.714095 3.869879 10 H 3.889639 3.591028 2.405418 3.383918 4.816270 11 H 3.395840 3.808330 1.102143 2.165379 4.307491 12 H 2.167077 1.102250 3.810042 3.396135 2.508791 13 C 2.892339 2.524638 1.493280 2.495873 3.988263 14 H 3.841950 3.303682 2.156657 3.395348 4.940542 15 H 3.463655 3.255344 2.123369 2.977687 4.492349 16 C 2.494732 1.489977 2.518278 2.887889 3.475141 17 H 3.385789 2.147712 3.283687 3.824631 4.306964 18 H 2.988117 2.119603 3.263502 3.478351 3.828285 19 C 2.888638 2.846528 3.762314 3.382115 3.076578 20 C 3.409425 3.772188 2.809374 2.888688 3.924762 21 O 4.276059 4.838454 3.333655 3.455137 4.728875 22 O 3.462230 3.397699 4.834769 4.248994 3.301721 23 O 3.324479 3.732565 3.699724 3.302517 3.477995 6 7 8 9 10 6 H 0.000000 7 C 3.852394 0.000000 8 H 4.807330 1.092978 0.000000 9 C 3.384087 1.407060 2.233897 0.000000 10 H 4.069230 2.233696 2.697458 1.092799 0.000000 11 H 2.505594 3.674238 4.425120 2.567584 2.508403 12 H 4.306415 2.553895 2.460566 3.656968 4.374951 13 C 3.476639 3.117992 3.384617 2.728632 2.650379 14 H 4.314600 3.303230 3.404598 2.733632 2.223988 15 H 3.821268 4.211782 4.453035 3.800162 3.662383 16 C 3.985130 2.730226 2.674200 3.074853 3.304519 17 H 4.921781 2.715092 2.237771 3.219888 3.270906 18 H 4.513545 3.795695 3.666204 4.176664 4.378331 19 C 3.866697 1.490016 2.253093 2.326356 3.348350 20 C 3.076054 2.331165 3.350388 1.486667 2.249483 21 O 3.303835 3.540135 4.539012 2.502558 2.933534 22 O 4.659346 2.503854 2.934279 3.534711 4.535063 23 O 3.429875 2.359737 3.343417 2.357838 3.344703 11 12 13 14 15 11 H 0.000000 12 H 4.891100 0.000000 13 C 2.216896 3.515291 0.000000 14 H 2.500108 4.185369 1.122340 0.000000 15 H 2.611777 4.211202 1.126458 1.800538 0.000000 16 C 3.510119 2.211587 1.520474 2.177154 2.167766 17 H 4.162936 2.495261 2.176152 2.287402 2.906215 18 H 4.224088 2.592434 2.165319 2.889724 2.252866 19 C 4.443057 2.988802 4.332879 4.676050 5.357150 20 C 2.921391 4.474216 3.879428 4.032057 4.827579 21 O 3.048844 5.613688 4.587793 4.688553 5.398297 22 O 5.583823 3.159684 5.325736 5.738987 6.304022 23 O 4.079479 4.144477 4.675868 4.991757 5.646113 16 17 18 19 20 16 C 0.000000 17 H 1.122716 0.000000 18 H 1.126238 1.802715 0.000000 19 C 3.910365 4.054826 4.860392 0.000000 20 C 4.300820 4.610831 5.338003 2.279922 0.000000 21 O 5.274673 5.654054 6.267451 3.408205 1.220996 22 O 4.651997 4.755584 5.467067 1.220282 3.407339 23 O 4.678970 4.974424 5.660143 1.405097 1.413381 21 22 23 21 O 0.000000 22 O 4.440076 0.000000 23 O 2.240721 2.229707 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 0.845213 -0.735109 1.422931 2 6 0 1.304511 -1.372707 0.272013 3 6 0 1.297518 1.345060 0.321410 4 6 0 0.839482 0.663191 1.445734 5 1 0 0.350121 -1.306094 2.223283 6 1 0 0.330198 1.200949 2.260146 7 6 0 -0.287339 -0.713396 -1.025408 8 1 0 0.124161 -1.367635 -1.798221 9 6 0 -0.268639 0.693525 -1.031655 10 1 0 0.171171 1.329407 -1.803945 11 1 0 1.136455 2.431703 0.232045 12 1 0 1.161746 -2.458609 0.147950 13 6 0 2.405692 0.765780 -0.494843 14 1 0 2.373959 1.174572 -1.539606 15 1 0 3.376631 1.117872 -0.045159 16 6 0 2.397276 -0.754262 -0.530123 17 1 0 2.337753 -1.111927 -1.592678 18 1 0 3.374207 -1.133819 -0.117868 19 6 0 -1.484651 -1.124709 -0.239651 20 6 0 -1.446435 1.154867 -0.250543 21 8 0 -1.901729 2.244659 0.059124 22 8 0 -1.985816 -2.194616 0.065670 23 8 0 -2.156476 0.023725 0.212064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578219 0.8596984 0.6516587 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7377716765 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513925895305E-01 A.U. after 15 cycles Convg = 0.8746D-08 -V/T = 0.9989 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 0.000632731 0.000409787 0.000208864 2 6 -0.002625692 0.000052283 -0.000004745 3 6 0.001039671 -0.001002837 0.002249094 4 6 0.000334454 -0.000312164 -0.000565091 5 1 0.000072983 0.000163806 0.000032881 6 1 -0.000079685 0.000003525 0.000243543 7 6 0.000369766 0.000386658 -0.000204614 8 1 0.000263543 -0.000000486 -0.000431244 9 6 0.000617843 0.001542009 0.000683155 10 1 0.000019608 0.000033491 -0.000014071 11 1 0.000247460 -0.000015065 0.000152062 12 1 -0.000108690 -0.000051272 0.000132207 13 6 -0.002274877 0.001411863 -0.001684479 14 1 -0.000214154 0.000033697 -0.000242872 15 1 -0.000082802 0.000141743 -0.000287957 16 6 0.001799319 -0.001456145 0.000711027 17 1 0.000129694 0.000070075 0.000336831 18 1 0.000244595 -0.000268648 0.000022514 19 6 0.001429704 -0.000857581 0.000581047 20 6 -0.001356118 -0.001653682 -0.001700306 21 8 0.001195464 -0.001648350 -0.000080965 22 8 0.000346745 -0.001618912 -0.000033234 23 8 -0.002001562 0.004636206 -0.000103646 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636206 RMS 0.001066965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002644936 RMS 0.000509335 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 13 17 18 22 23 24 25 26 28 29 31 32 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 --- -0.09098 0.00128 0.00322 0.00736 0.00933 Eigenvalues --- 0.00979 0.01221 0.01242 0.01614 0.02049 Eigenvalues --- 0.02178 0.02560 0.02753 0.02888 0.03075 Eigenvalues --- 0.03428 0.03496 0.03592 0.03654 0.03758 Eigenvalues --- 0.03826 0.03931 0.04435 0.04521 0.05497 Eigenvalues --- 0.05965 0.06109 0.06477 0.06841 0.07302 Eigenvalues --- 0.08035 0.09624 0.09689 0.10118 0.10616 Eigenvalues --- 0.11593 0.13474 0.15184 0.16126 0.19577 Eigenvalues --- 0.27577 0.28766 0.30338 0.31378 0.33990 Eigenvalues --- 0.35328 0.36883 0.38944 0.39358 0.39886 Eigenvalues --- 0.40013 0.40130 0.40397 0.40647 0.40793 Eigenvalues --- 0.42852 0.44774 0.45029 0.48154 0.51271 Eigenvalues --- 0.68243 0.95912 0.96689 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D60 1 -0.62411 -0.58419 0.13392 -0.12656 0.12440 R7 D6 D33 D46 D73 1 0.11401 0.11393 -0.11283 0.10882 -0.10523 RFO step: Lambda0=1.036902613D-05 Lambda=-2.42534008D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01721278 RMS(Int)= 0.00012520 Iteration 2 RMS(Cart)= 0.00019222 RMS(Int)= 0.00003953 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63351 -0.00088 0.00000 -0.00152 -0.00151 2.63200 R2 2.64278 -0.00061 0.00000 -0.00250 -0.00245 2.64033 R3 2.08016 -0.00017 0.00000 -0.00030 -0.00030 2.07986 R4 4.07584 0.00102 0.00000 0.00989 0.00987 4.08572 R5 2.08295 -0.00002 0.00000 0.00027 0.00027 2.08322 R6 2.81565 0.00064 0.00000 0.00128 0.00129 2.81694 R7 2.63130 -0.00020 0.00000 0.00031 0.00034 2.63164 R8 4.10037 0.00051 0.00000 -0.01369 -0.01370 4.08667 R9 2.08275 -0.00011 0.00000 0.00047 0.00047 2.08322 R10 2.82189 -0.00230 0.00000 -0.00665 -0.00665 2.81524 R11 2.08026 -0.00003 0.00000 -0.00038 -0.00038 2.07988 R12 2.06543 0.00009 0.00000 0.00002 0.00002 2.06545 R13 2.65896 0.00041 0.00000 0.00345 0.00339 2.66234 R14 2.81572 0.00031 0.00000 -0.00137 -0.00137 2.81435 R15 2.06509 0.00003 0.00000 0.00008 0.00008 2.06517 R16 2.80939 0.00114 0.00000 0.00560 0.00560 2.81499 R17 2.12092 -0.00011 0.00000 0.00015 0.00015 2.12106 R18 2.12870 -0.00019 0.00000 -0.00063 -0.00063 2.12807 R19 2.87328 0.00161 0.00000 0.00580 0.00581 2.87909 R20 2.12163 0.00009 0.00000 -0.00068 -0.00068 2.12095 R21 2.12828 0.00008 0.00000 -0.00029 -0.00029 2.12799 R22 2.30600 0.00152 0.00000 0.00055 0.00055 2.30655 R23 2.65525 0.00264 0.00000 0.00758 0.00758 2.66283 R24 2.30735 -0.00186 0.00000 -0.00097 -0.00097 2.30638 R25 2.67090 -0.00259 0.00000 -0.00949 -0.00949 2.66142 A1 2.06266 0.00017 0.00000 0.00005 0.00002 2.06268 A2 2.10759 -0.00004 0.00000 -0.00007 -0.00006 2.10753 A3 2.10011 -0.00013 0.00000 0.00002 0.00003 2.10014 A4 1.68473 0.00002 0.00000 0.00369 0.00367 1.68840 A5 2.09555 -0.00001 0.00000 -0.00057 -0.00055 2.09501 A6 2.09027 0.00026 0.00000 0.00307 0.00304 2.09331 A7 1.70909 -0.00003 0.00000 0.00070 0.00073 1.70982 A8 1.66149 0.00002 0.00000 -0.00460 -0.00462 1.65688 A9 2.03009 -0.00025 0.00000 -0.00247 -0.00246 2.02762 A10 1.69012 0.00000 0.00000 0.00206 0.00201 1.69213 A11 2.09464 0.00003 0.00000 -0.00111 -0.00110 2.09354 A12 2.08923 0.00017 0.00000 0.00360 0.00358 2.09281 A13 1.71126 -0.00019 0.00000 -0.00246 -0.00241 1.70885 A14 1.64918 0.00023 0.00000 0.00420 0.00418 1.65335 A15 2.03375 -0.00021 0.00000 -0.00393 -0.00392 2.02984 A16 2.06589 0.00007 0.00000 -0.00255 -0.00258 2.06332 A17 2.09716 0.00001 0.00000 0.00308 0.00308 2.10024 A18 2.10637 -0.00005 0.00000 0.00092 0.00091 2.10728 A19 1.53527 0.00021 0.00000 0.01104 0.01107 1.54634 A20 1.87393 -0.00017 0.00000 0.00386 0.00368 1.87761 A21 1.76345 -0.00002 0.00000 -0.01696 -0.01685 1.74659 A22 2.20233 0.00011 0.00000 -0.00043 -0.00045 2.20187 A23 2.10618 -0.00028 0.00000 -0.00355 -0.00353 2.10265 A24 1.86402 0.00013 0.00000 0.00366 0.00367 1.86769 A25 1.88290 -0.00020 0.00000 -0.00592 -0.00604 1.87686 A26 1.54627 0.00006 0.00000 0.00286 0.00292 1.54919 A27 1.72239 0.00040 0.00000 0.01918 0.01923 1.74162 A28 2.20224 0.00016 0.00000 -0.00046 -0.00048 2.20177 A29 1.87279 -0.00048 0.00000 -0.00621 -0.00619 1.86661 A30 2.10550 0.00023 0.00000 -0.00029 -0.00041 2.10510 A31 1.92470 -0.00037 0.00000 -0.00318 -0.00317 1.92152 A32 1.87569 -0.00033 0.00000 -0.00008 -0.00007 1.87562 A33 1.97838 0.00056 0.00000 0.00375 0.00371 1.98208 A34 1.85681 0.00012 0.00000 0.00055 0.00055 1.85736 A35 1.92024 0.00005 0.00000 -0.00201 -0.00199 1.91825 A36 1.90341 -0.00007 0.00000 0.00089 0.00090 1.90430 A37 1.98944 -0.00115 0.00000 -0.00849 -0.00852 1.98092 A38 1.91601 0.00057 0.00000 0.00604 0.00605 1.92206 A39 1.87469 0.00019 0.00000 -0.00009 -0.00009 1.87460 A40 1.91849 0.00033 0.00000 0.00010 0.00011 1.91861 A41 1.90035 0.00043 0.00000 0.00435 0.00436 1.90471 A42 1.85986 -0.00033 0.00000 -0.00151 -0.00152 1.85834 A43 2.35180 -0.00046 0.00000 0.00029 0.00029 2.35209 A44 1.90511 -0.00051 0.00000 -0.00237 -0.00239 1.90271 A45 2.02618 0.00098 0.00000 0.00217 0.00218 2.02836 A46 2.35413 0.00030 0.00000 -0.00227 -0.00229 2.35184 A47 1.89823 0.00093 0.00000 0.00529 0.00525 1.90348 A48 2.03082 -0.00122 0.00000 -0.00299 -0.00300 2.02782 A49 1.88462 -0.00007 0.00000 -0.00036 -0.00037 1.88425 D1 -1.15647 -0.00007 0.00000 0.00553 0.00558 -1.15089 D2 -2.95582 -0.00005 0.00000 0.00254 0.00257 -2.95324 D3 0.58561 0.00001 0.00000 0.00301 0.00304 0.58865 D4 1.81429 -0.00004 0.00000 0.00550 0.00553 1.81982 D5 0.01494 -0.00001 0.00000 0.00251 0.00252 0.01747 D6 -2.72681 0.00005 0.00000 0.00298 0.00299 -2.72383 D7 -0.00468 -0.00001 0.00000 0.00544 0.00546 0.00078 D8 2.96067 0.00014 0.00000 0.01474 0.01473 2.97540 D9 -2.97620 -0.00006 0.00000 0.00548 0.00552 -2.97068 D10 -0.01085 0.00010 0.00000 0.01478 0.01479 0.00394 D11 -3.02314 0.00007 0.00000 -0.02024 -0.02023 -3.04336 D12 1.03589 -0.00009 0.00000 -0.02458 -0.02463 1.01125 D13 -0.91345 -0.00018 0.00000 -0.02286 -0.02291 -0.93636 D14 -0.89956 0.00006 0.00000 -0.01980 -0.01976 -0.91932 D15 -3.12372 -0.00011 0.00000 -0.02414 -0.02417 3.13530 D16 1.21013 -0.00019 0.00000 -0.02243 -0.02244 1.18768 D17 1.15159 -0.00020 0.00000 -0.02315 -0.02310 1.12849 D18 -1.07257 -0.00037 0.00000 -0.02749 -0.02750 -1.10008 D19 -3.02191 -0.00045 0.00000 -0.02578 -0.02578 -3.04769 D20 -0.54907 0.00010 0.00000 -0.01413 -0.01413 -0.56320 D21 -2.70983 0.00007 0.00000 -0.01274 -0.01272 -2.72255 D22 1.55779 0.00005 0.00000 -0.01404 -0.01403 1.54376 D23 1.20628 0.00019 0.00000 -0.01196 -0.01200 1.19428 D24 -0.95448 0.00015 0.00000 -0.01057 -0.01060 -0.96507 D25 -2.97004 0.00014 0.00000 -0.01187 -0.01190 -2.98195 D26 2.97782 0.00012 0.00000 -0.01404 -0.01405 2.96378 D27 0.81707 0.00008 0.00000 -0.01266 -0.01264 0.80442 D28 -1.19850 0.00007 0.00000 -0.01396 -0.01395 -1.21245 D29 1.14106 0.00027 0.00000 0.00667 0.00661 1.14766 D30 -1.82333 0.00010 0.00000 -0.00291 -0.00293 -1.82626 D31 2.94610 0.00005 0.00000 0.00475 0.00471 2.95081 D32 -0.01829 -0.00012 0.00000 -0.00482 -0.00482 -0.02311 D33 -0.58961 -0.00004 0.00000 -0.00026 -0.00027 -0.58988 D34 2.72919 -0.00021 0.00000 -0.00983 -0.00981 2.71938 D35 -0.97000 0.00005 0.00000 -0.02610 -0.02609 -0.99610 D36 3.08310 -0.00010 0.00000 -0.02542 -0.02539 3.05771 D37 0.97490 -0.00036 0.00000 -0.02680 -0.02684 0.94806 D38 -3.09441 0.00006 0.00000 -0.02489 -0.02488 -3.11929 D39 0.95870 -0.00008 0.00000 -0.02421 -0.02418 0.93452 D40 -1.14950 -0.00035 0.00000 -0.02558 -0.02563 -1.17513 D41 1.13600 0.00027 0.00000 -0.02132 -0.02132 1.11469 D42 -1.09408 0.00012 0.00000 -0.02064 -0.02061 -1.11469 D43 3.08091 -0.00015 0.00000 -0.02201 -0.02206 3.05885 D44 2.73699 0.00012 0.00000 -0.01370 -0.01374 2.72325 D45 -1.52916 -0.00011 0.00000 -0.01476 -0.01479 -1.54394 D46 0.57533 -0.00007 0.00000 -0.01137 -0.01140 0.56393 D47 0.98288 -0.00005 0.00000 -0.01928 -0.01926 0.96362 D48 2.99993 -0.00028 0.00000 -0.02034 -0.02031 2.97961 D49 -1.17877 -0.00024 0.00000 -0.01695 -0.01692 -1.19569 D50 -0.78536 0.00009 0.00000 -0.01800 -0.01800 -0.80336 D51 1.23169 -0.00014 0.00000 -0.01906 -0.01906 1.21263 D52 -2.94701 -0.00011 0.00000 -0.01567 -0.01567 -2.96268 D53 -0.03628 0.00011 0.00000 0.02798 0.02796 -0.00832 D54 1.74000 0.00011 0.00000 0.02674 0.02669 1.76669 D55 -1.87706 -0.00005 0.00000 0.01138 0.01136 -1.86570 D56 -1.79078 -0.00008 0.00000 0.01052 0.01056 -1.78022 D57 -0.01450 -0.00008 0.00000 0.00927 0.00929 -0.00521 D58 2.65162 -0.00024 0.00000 -0.00608 -0.00604 2.64558 D59 1.84339 0.00007 0.00000 0.01202 0.01204 1.85543 D60 -2.66351 0.00007 0.00000 0.01078 0.01077 -2.65274 D61 0.00261 -0.00009 0.00000 -0.00458 -0.00456 -0.00195 D62 -1.20368 -0.00003 0.00000 0.00639 0.00627 -1.19742 D63 1.95384 -0.00010 0.00000 -0.00178 -0.00190 1.95194 D64 0.44082 0.00014 0.00000 0.00831 0.00834 0.44916 D65 -2.68484 0.00007 0.00000 0.00014 0.00018 -2.68467 D66 3.12259 0.00012 0.00000 0.00781 0.00785 3.13044 D67 -0.00307 0.00006 0.00000 -0.00036 -0.00032 -0.00339 D68 1.18500 0.00042 0.00000 0.02169 0.02180 1.20681 D69 -1.95432 0.00030 0.00000 0.00867 0.00882 -1.94549 D70 3.13798 0.00022 0.00000 0.02108 0.02102 -3.12419 D71 -0.00134 0.00010 0.00000 0.00806 0.00804 0.00669 D72 -0.44747 0.00007 0.00000 0.00682 0.00682 -0.44066 D73 2.69639 -0.00005 0.00000 -0.00620 -0.00616 2.69022 D74 -0.01762 -0.00008 0.00000 0.01731 0.01728 -0.00034 D75 2.14179 0.00008 0.00000 0.01911 0.01910 2.16089 D76 -2.11009 0.00012 0.00000 0.01985 0.01985 -2.09024 D77 -2.18171 -0.00004 0.00000 0.02028 0.02027 -2.16144 D78 -0.02230 0.00012 0.00000 0.02209 0.02209 -0.00021 D79 2.00901 0.00016 0.00000 0.02283 0.02284 2.03184 D80 2.07110 -0.00018 0.00000 0.02024 0.02022 2.09132 D81 -2.05267 -0.00002 0.00000 0.02204 0.02204 -2.03063 D82 -0.02137 0.00002 0.00000 0.02278 0.02279 0.00142 D83 0.00223 0.00001 0.00000 0.00541 0.00536 0.00759 D84 -3.12676 -0.00003 0.00000 -0.00104 -0.00109 -3.12786 D85 -0.00060 -0.00007 0.00000 -0.00825 -0.00822 -0.00881 D86 -3.14039 -0.00017 0.00000 -0.01854 -0.01849 3.12430 Item Value Threshold Converged? Maximum Force 0.002645 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.066641 0.001800 NO RMS Displacement 0.017225 0.001200 NO Predicted change in Energy=-1.190459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029852 0.753054 -0.186731 2 6 0 -0.708266 0.549816 0.203117 3 6 0 -1.655233 3.092319 0.158389 4 6 0 -2.517331 2.062264 -0.209203 5 1 0 -2.621379 -0.067758 -0.619993 6 1 0 -3.498312 2.282544 -0.657007 7 6 0 0.209172 1.558166 -1.474999 8 1 0 1.184159 1.233723 -1.102489 9 6 0 -0.275493 2.880900 -1.493379 10 1 0 0.254006 3.766585 -1.133528 11 1 0 -1.944131 4.141361 -0.018580 12 1 0 -0.237560 -0.437296 0.064139 13 6 0 -0.625308 2.859575 1.209329 14 1 0 0.224278 3.582194 1.083429 15 1 0 -1.098261 3.094504 2.203957 16 6 0 -0.092913 1.432303 1.234920 17 1 0 1.023698 1.438437 1.121668 18 1 0 -0.309340 0.975650 2.241246 19 6 0 -0.446606 0.838166 -2.601738 20 6 0 -1.228910 2.978230 -2.633781 21 8 0 -1.910171 3.871736 -3.110339 22 8 0 -0.389351 -0.297442 -3.045486 23 8 0 -1.310901 1.725923 -3.272909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392795 0.000000 3 C 2.394078 2.713498 0.000000 4 C 1.397201 2.393788 1.392605 0.000000 5 H 1.100614 2.172306 3.394909 2.171766 0.000000 6 H 2.171836 3.395073 2.171991 1.100625 2.508845 7 C 2.705748 2.162068 2.915062 3.047978 3.374416 8 H 3.376318 2.398668 3.620268 3.896853 4.050775 9 C 3.051693 2.915363 2.162572 2.710186 3.867889 10 H 3.897923 3.613888 2.401849 3.382217 4.820139 11 H 3.393560 3.804695 1.102392 2.165073 4.305467 12 H 2.166145 1.102393 3.804848 3.394094 2.507427 13 C 2.891221 2.520780 1.489762 2.495533 3.987480 14 H 3.833854 3.292400 2.151333 3.390796 4.931689 15 H 3.473563 3.260505 2.120041 2.983725 4.504940 16 C 2.496840 1.490658 2.520996 2.891392 3.476209 17 H 3.392025 2.152460 3.292401 3.833962 4.311450 18 H 2.984089 2.120010 3.260369 3.472845 3.823730 19 C 2.888974 2.831752 3.763015 3.392719 3.078579 20 C 3.403083 3.770445 2.826832 2.894409 3.907986 21 O 4.276445 4.843420 3.370025 3.472668 4.714579 22 O 3.459374 3.372385 4.832986 4.259227 3.304198 23 O 3.314794 3.718757 3.709368 3.309818 3.460146 6 7 8 9 10 6 H 0.000000 7 C 3.865136 0.000000 8 H 4.819130 1.092990 0.000000 9 C 3.382914 1.408851 2.235301 0.000000 10 H 4.063169 2.235112 2.698432 1.092840 0.000000 11 H 2.505647 3.664801 4.406292 2.558934 2.493065 12 H 4.306981 2.559372 2.484876 3.665750 4.398711 13 C 3.474237 3.097683 3.355900 2.725335 2.661736 14 H 4.309974 3.262280 3.348869 2.716895 2.224811 15 H 3.821602 4.195763 4.427700 3.793793 3.663212 16 C 3.987361 2.729608 2.670922 3.094412 3.343467 17 H 4.932016 2.724054 2.239314 3.256849 3.331457 18 H 4.503042 3.797190 3.671198 4.192677 4.415402 19 C 3.896295 1.489290 2.250245 2.330343 3.349945 20 C 3.088981 2.329686 3.348293 1.489629 2.251955 21 O 3.326644 3.538157 4.534915 2.503695 2.933002 22 O 4.693272 2.503586 2.931832 3.538906 4.537158 23 O 3.455075 2.360348 3.343398 2.360671 3.345173 11 12 13 14 15 11 H 0.000000 12 H 4.887057 0.000000 13 C 2.211341 3.511577 0.000000 14 H 2.495814 4.172355 1.122419 0.000000 15 H 2.598284 4.218203 1.126126 1.800703 0.000000 16 C 3.512445 2.210668 1.523550 2.178437 2.170868 17 H 4.173006 2.495499 2.178656 2.288281 2.901141 18 H 4.219133 2.596414 2.171143 2.901613 2.261267 19 C 4.452682 2.962668 4.317668 4.643299 5.348870 20 C 2.950201 4.464008 3.892031 4.036604 4.840898 21 O 3.103679 5.607379 4.618969 4.714594 5.431853 22 O 5.593074 3.116467 5.303384 5.698776 6.290032 23 O 4.101948 4.119159 4.673934 4.977971 5.649274 16 17 18 19 20 16 C 0.000000 17 H 1.122356 0.000000 18 H 1.126083 1.801282 0.000000 19 C 3.898467 4.047946 4.846878 0.000000 20 C 4.318244 4.642048 5.349937 2.278794 0.000000 21 O 5.304200 5.695474 6.292013 3.406354 1.220482 22 O 4.626205 4.730239 5.438446 1.220572 3.406522 23 O 4.678700 4.984507 5.654373 1.409110 1.408361 21 22 23 21 O 0.000000 22 O 4.438372 0.000000 23 O 2.233846 2.234946 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 0.848322 -0.708363 1.431624 2 6 0 1.307936 -1.357008 0.287993 3 6 0 1.296560 1.356407 0.305828 4 6 0 0.843032 0.688799 1.440711 5 1 0 0.352529 -1.271264 2.237033 6 1 0 0.346244 1.237506 2.255266 7 6 0 -0.276942 -0.702679 -1.029030 8 1 0 0.140730 -1.346224 -1.807506 9 6 0 -0.277512 0.706171 -1.026917 10 1 0 0.143662 1.352199 -1.801229 11 1 0 1.139717 2.443105 0.207047 12 1 0 1.162443 -2.443788 0.173923 13 6 0 2.397512 0.771538 -0.509784 14 1 0 2.347210 1.160915 -1.561296 15 1 0 3.370188 1.141581 -0.079515 16 6 0 2.404427 -0.751959 -0.520514 17 1 0 2.357384 -1.127288 -1.577207 18 1 0 3.379667 -1.119619 -0.094137 19 6 0 -1.464838 -1.140029 -0.244420 20 6 0 -1.467953 1.138762 -0.242882 21 8 0 -1.952221 2.217584 0.059117 22 8 0 -1.943922 -2.220780 0.059313 23 8 0 -2.154238 -0.001423 0.218065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577444 0.8586364 0.6514222 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6681640528 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514980209622E-01 A.U. after 15 cycles Convg = 0.3438D-08 -V/T = 0.9989 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 -0.000159452 0.000045434 -0.000159104 2 6 0.000555160 -0.000195483 0.000133281 3 6 0.000027567 0.000563935 -0.000218449 4 6 -0.000496153 -0.000303982 -0.000123223 5 1 -0.000018774 -0.000034380 0.000049901 6 1 0.000029921 -0.000006618 -0.000114518 7 6 0.000033617 0.000312737 0.000076687 8 1 -0.000040885 0.000049923 0.000059490 9 6 -0.000327522 -0.000751549 -0.000368753 10 1 -0.000059969 0.000018763 -0.000100750 11 1 -0.000022050 0.000049683 0.000092332 12 1 -0.000119747 -0.000063332 -0.000046772 13 6 0.000600117 -0.000298126 0.000540377 14 1 0.000032898 0.000034842 0.000046245 15 1 0.000015847 -0.000085713 0.000021722 16 6 -0.000337422 0.000340172 -0.000168609 17 1 -0.000022922 -0.000038927 -0.000040400 18 1 0.000029759 0.000122272 0.000032530 19 6 -0.000112407 -0.000034628 0.000043908 20 6 0.000359867 0.000372092 0.000338836 21 8 -0.000187130 0.000332693 -0.000031587 22 8 0.000075648 0.000080167 -0.000055020 23 8 0.000144029 -0.000509979 -0.000008123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751549 RMS 0.000240634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000610714 RMS 0.000110549 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 13 17 18 22 23 24 25 26 28 32 34 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 --- -0.09086 0.00041 0.00410 0.00732 0.00935 Eigenvalues --- 0.00979 0.01211 0.01261 0.01638 0.02053 Eigenvalues --- 0.02203 0.02563 0.02792 0.02913 0.03060 Eigenvalues --- 0.03431 0.03505 0.03589 0.03681 0.03772 Eigenvalues --- 0.03841 0.03933 0.04463 0.04549 0.05526 Eigenvalues --- 0.05947 0.06120 0.06496 0.06844 0.07311 Eigenvalues --- 0.08143 0.09644 0.09706 0.10131 0.10681 Eigenvalues --- 0.11634 0.13500 0.15186 0.16177 0.19686 Eigenvalues --- 0.27620 0.28799 0.30538 0.31606 0.34011 Eigenvalues --- 0.35363 0.36979 0.38975 0.39365 0.39886 Eigenvalues --- 0.40020 0.40131 0.40399 0.40651 0.40795 Eigenvalues --- 0.42961 0.44791 0.45055 0.48178 0.51365 Eigenvalues --- 0.68340 0.95924 0.96750 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 0.62264 0.58651 -0.13291 -0.12475 0.12397 D6 R7 D33 D46 D3 1 -0.11602 -0.11477 0.11170 -0.10828 -0.10421 RFO step: Lambda0=7.234476705D-09 Lambda=-2.11049218D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01380750 RMS(Int)= 0.00007740 Iteration 2 RMS(Cart)= 0.00010883 RMS(Int)= 0.00002424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63200 0.00030 0.00000 0.00101 0.00102 2.63302 R2 2.64033 0.00007 0.00000 0.00004 0.00005 2.64038 R3 2.07986 0.00002 0.00000 0.00006 0.00006 2.07992 R4 4.08572 -0.00003 0.00000 0.00091 0.00090 4.08662 R5 2.08322 0.00001 0.00000 -0.00014 -0.00014 2.08308 R6 2.81694 0.00003 0.00000 -0.00058 -0.00058 2.81635 R7 2.63164 0.00055 0.00000 0.00214 0.00214 2.63379 R8 4.08667 0.00006 0.00000 -0.00004 -0.00004 4.08663 R9 2.08322 0.00004 0.00000 -0.00007 -0.00007 2.08315 R10 2.81524 0.00061 0.00000 0.00285 0.00285 2.81809 R11 2.07988 0.00002 0.00000 -0.00002 -0.00002 2.07986 R12 2.06545 -0.00003 0.00000 -0.00017 -0.00017 2.06528 R13 2.66234 -0.00022 0.00000 -0.00148 -0.00149 2.66085 R14 2.81435 -0.00005 0.00000 -0.00034 -0.00035 2.81400 R15 2.06517 -0.00005 0.00000 0.00038 0.00038 2.06555 R16 2.81499 -0.00031 0.00000 -0.00172 -0.00172 2.81327 R17 2.12106 0.00004 0.00000 0.00021 0.00021 2.12128 R18 2.12807 -0.00001 0.00000 -0.00014 -0.00014 2.12793 R19 2.87909 -0.00035 0.00000 -0.00215 -0.00216 2.87693 R20 2.12095 -0.00002 0.00000 0.00002 0.00002 2.12096 R21 2.12799 -0.00003 0.00000 0.00030 0.00030 2.12829 R22 2.30655 -0.00005 0.00000 0.00012 0.00012 2.30667 R23 2.66283 -0.00013 0.00000 -0.00031 -0.00031 2.66252 R24 2.30638 0.00036 0.00000 0.00034 0.00034 2.30672 R25 2.66142 0.00042 0.00000 0.00217 0.00218 2.66360 A1 2.06268 0.00002 0.00000 0.00063 0.00061 2.06330 A2 2.10753 -0.00003 0.00000 -0.00054 -0.00053 2.10700 A3 2.10014 0.00001 0.00000 0.00014 0.00015 2.10028 A4 1.68840 -0.00004 0.00000 0.00110 0.00108 1.68948 A5 2.09501 -0.00006 0.00000 -0.00065 -0.00065 2.09436 A6 2.09331 0.00001 0.00000 -0.00309 -0.00309 2.09022 A7 1.70982 0.00006 0.00000 -0.00022 -0.00018 1.70964 A8 1.65688 -0.00003 0.00000 -0.00007 -0.00011 1.65677 A9 2.02762 0.00005 0.00000 0.00341 0.00342 2.03104 A10 1.69213 -0.00009 0.00000 -0.00530 -0.00531 1.68683 A11 2.09354 0.00000 0.00000 0.00066 0.00067 2.09421 A12 2.09281 0.00002 0.00000 0.00189 0.00187 2.09468 A13 1.70885 0.00008 0.00000 0.00361 0.00365 1.71250 A14 1.65335 -0.00001 0.00000 0.00056 0.00053 1.65388 A15 2.02984 -0.00001 0.00000 -0.00205 -0.00204 2.02780 A16 2.06332 -0.00013 0.00000 0.00020 0.00017 2.06349 A17 2.10024 0.00005 0.00000 -0.00003 -0.00002 2.10022 A18 2.10728 0.00008 0.00000 -0.00037 -0.00035 2.10693 A19 1.54634 -0.00001 0.00000 0.00203 0.00208 1.54842 A20 1.87761 0.00006 0.00000 0.00245 0.00235 1.87996 A21 1.74659 -0.00003 0.00000 -0.00696 -0.00693 1.73967 A22 2.20187 -0.00003 0.00000 -0.00083 -0.00083 2.20105 A23 2.10265 0.00001 0.00000 0.00206 0.00205 2.10470 A24 1.86769 0.00002 0.00000 -0.00026 -0.00024 1.86745 A25 1.87686 0.00005 0.00000 -0.00110 -0.00123 1.87563 A26 1.54919 -0.00004 0.00000 -0.00473 -0.00468 1.54450 A27 1.74162 -0.00002 0.00000 0.01227 0.01232 1.75395 A28 2.20177 -0.00007 0.00000 -0.00050 -0.00050 2.20126 A29 1.86661 0.00019 0.00000 0.00174 0.00173 1.86833 A30 2.10510 -0.00013 0.00000 -0.00396 -0.00396 2.10113 A31 1.92152 0.00005 0.00000 -0.00097 -0.00094 1.92058 A32 1.87562 0.00010 0.00000 0.00084 0.00086 1.87648 A33 1.98208 -0.00014 0.00000 -0.00046 -0.00054 1.98155 A34 1.85736 -0.00002 0.00000 0.00020 0.00019 1.85755 A35 1.91825 0.00003 0.00000 0.00141 0.00141 1.91966 A36 1.90430 -0.00001 0.00000 -0.00101 -0.00097 1.90333 A37 1.98092 0.00026 0.00000 0.00229 0.00221 1.98313 A38 1.92206 -0.00013 0.00000 -0.00073 -0.00071 1.92135 A39 1.87460 0.00001 0.00000 0.00029 0.00032 1.87492 A40 1.91861 -0.00006 0.00000 0.00121 0.00122 1.91983 A41 1.90471 -0.00014 0.00000 -0.00276 -0.00272 1.90199 A42 1.85834 0.00004 0.00000 -0.00054 -0.00055 1.85779 A43 2.35209 0.00003 0.00000 -0.00012 -0.00011 2.35198 A44 1.90271 -0.00003 0.00000 -0.00021 -0.00022 1.90249 A45 2.02836 0.00001 0.00000 0.00032 0.00033 2.02869 A46 2.35184 -0.00005 0.00000 0.00041 0.00041 2.35225 A47 1.90348 -0.00018 0.00000 -0.00150 -0.00150 1.90198 A48 2.02782 0.00023 0.00000 0.00109 0.00109 2.02891 A49 1.88425 0.00000 0.00000 0.00025 0.00025 1.88449 D1 -1.15089 0.00000 0.00000 0.00025 0.00029 -1.15059 D2 -2.95324 -0.00003 0.00000 -0.00001 0.00000 -2.95324 D3 0.58865 -0.00005 0.00000 0.00016 0.00015 0.58880 D4 1.81982 0.00004 0.00000 0.00181 0.00184 1.82166 D5 0.01747 0.00001 0.00000 0.00155 0.00155 0.01902 D6 -2.72383 -0.00002 0.00000 0.00172 0.00170 -2.72213 D7 0.00078 0.00000 0.00000 0.00499 0.00498 0.00576 D8 2.97540 -0.00002 0.00000 0.00363 0.00362 2.97902 D9 -2.97068 -0.00003 0.00000 0.00350 0.00351 -2.96717 D10 0.00394 -0.00005 0.00000 0.00214 0.00214 0.00608 D11 -3.04336 -0.00001 0.00000 -0.01929 -0.01929 -3.06266 D12 1.01125 0.00002 0.00000 -0.01970 -0.01971 0.99154 D13 -0.93636 -0.00001 0.00000 -0.01734 -0.01734 -0.95370 D14 -0.91932 -0.00007 0.00000 -0.01975 -0.01975 -0.93907 D15 3.13530 -0.00004 0.00000 -0.02016 -0.02017 3.11513 D16 1.18768 -0.00006 0.00000 -0.01780 -0.01779 1.16989 D17 1.12849 -0.00001 0.00000 -0.01631 -0.01630 1.11220 D18 -1.10008 0.00002 0.00000 -0.01672 -0.01672 -1.11679 D19 -3.04769 0.00000 0.00000 -0.01436 -0.01434 -3.06203 D20 -0.56320 0.00001 0.00000 -0.01494 -0.01495 -0.57815 D21 -2.72255 -0.00001 0.00000 -0.01764 -0.01762 -2.74017 D22 1.54376 0.00000 0.00000 -0.01678 -0.01677 1.52699 D23 1.19428 -0.00005 0.00000 -0.01430 -0.01435 1.17992 D24 -0.96507 -0.00007 0.00000 -0.01700 -0.01702 -0.98210 D25 -2.98195 -0.00006 0.00000 -0.01614 -0.01618 -2.99812 D26 2.96378 0.00001 0.00000 -0.01394 -0.01397 2.94981 D27 0.80442 -0.00001 0.00000 -0.01664 -0.01664 0.78778 D28 -1.21245 0.00000 0.00000 -0.01579 -0.01579 -1.22824 D29 1.14766 0.00000 0.00000 0.00130 0.00126 1.14893 D30 -1.82626 0.00002 0.00000 0.00263 0.00260 -1.82366 D31 2.95081 0.00004 0.00000 0.00246 0.00246 2.95327 D32 -0.02311 0.00006 0.00000 0.00379 0.00380 -0.01931 D33 -0.58988 0.00005 0.00000 0.00343 0.00344 -0.58644 D34 2.71938 0.00007 0.00000 0.00476 0.00478 2.72416 D35 -0.99610 -0.00012 0.00000 -0.02031 -0.02030 -1.01639 D36 3.05771 -0.00004 0.00000 -0.01772 -0.01772 3.04000 D37 0.94806 0.00010 0.00000 -0.01376 -0.01374 0.93432 D38 -3.11929 -0.00012 0.00000 -0.02056 -0.02055 -3.13984 D39 0.93452 -0.00004 0.00000 -0.01797 -0.01797 0.91655 D40 -1.17513 0.00010 0.00000 -0.01401 -0.01400 -1.18913 D41 1.11469 -0.00012 0.00000 -0.01917 -0.01918 1.09551 D42 -1.11469 -0.00004 0.00000 -0.01658 -0.01660 -1.13129 D43 3.05885 0.00010 0.00000 -0.01262 -0.01262 3.04622 D44 2.72325 -0.00004 0.00000 -0.01705 -0.01706 2.70619 D45 -1.54394 0.00001 0.00000 -0.01685 -0.01685 -1.56079 D46 0.56393 -0.00002 0.00000 -0.01782 -0.01780 0.54613 D47 0.96362 0.00006 0.00000 -0.01156 -0.01153 0.95209 D48 2.97961 0.00012 0.00000 -0.01135 -0.01132 2.96829 D49 -1.19569 0.00008 0.00000 -0.01233 -0.01227 -1.20797 D50 -0.80336 -0.00002 0.00000 -0.01555 -0.01556 -0.81892 D51 1.21263 0.00003 0.00000 -0.01535 -0.01534 1.19729 D52 -2.96268 0.00000 0.00000 -0.01633 -0.01630 -2.97897 D53 -0.00832 0.00007 0.00000 0.02293 0.02294 0.01462 D54 1.76669 0.00002 0.00000 0.01552 0.01551 1.78220 D55 -1.86570 -0.00001 0.00000 0.00883 0.00882 -1.85688 D56 -1.78022 0.00006 0.00000 0.01864 0.01866 -1.76156 D57 -0.00521 0.00001 0.00000 0.01123 0.01123 0.00602 D58 2.64558 -0.00002 0.00000 0.00454 0.00455 2.65013 D59 1.85543 0.00007 0.00000 0.01598 0.01599 1.87142 D60 -2.65274 0.00002 0.00000 0.00858 0.00856 -2.64418 D61 -0.00195 -0.00001 0.00000 0.00188 0.00188 -0.00007 D62 -1.19742 -0.00001 0.00000 -0.00236 -0.00241 -1.19983 D63 1.95194 0.00005 0.00000 -0.00144 -0.00151 1.95043 D64 0.44916 -0.00004 0.00000 -0.00370 -0.00370 0.44546 D65 -2.68467 0.00002 0.00000 -0.00279 -0.00279 -2.68746 D66 3.13044 -0.00007 0.00000 -0.00216 -0.00213 3.12830 D67 -0.00339 -0.00001 0.00000 -0.00124 -0.00123 -0.00462 D68 1.20681 -0.00009 0.00000 -0.00563 -0.00559 1.20122 D69 -1.94549 -0.00008 0.00000 -0.00616 -0.00612 -1.95161 D70 -3.12419 0.00002 0.00000 -0.00141 -0.00143 -3.12562 D71 0.00669 0.00002 0.00000 -0.00195 -0.00196 0.00474 D72 -0.44066 0.00000 0.00000 -0.00662 -0.00661 -0.44727 D73 2.69022 0.00000 0.00000 -0.00715 -0.00714 2.68309 D74 -0.00034 0.00000 0.00000 0.02220 0.02221 0.02186 D75 2.16089 -0.00002 0.00000 0.02384 0.02382 2.18471 D76 -2.09024 -0.00008 0.00000 0.02228 0.02228 -2.06797 D77 -2.16144 0.00002 0.00000 0.02272 0.02275 -2.13870 D78 -0.00021 0.00000 0.00000 0.02436 0.02436 0.02415 D79 2.03184 -0.00007 0.00000 0.02280 0.02282 2.05466 D80 2.09132 0.00003 0.00000 0.02226 0.02227 2.11359 D81 -2.03063 0.00001 0.00000 0.02390 0.02389 -2.00674 D82 0.00142 -0.00006 0.00000 0.02234 0.02234 0.02376 D83 0.00759 0.00002 0.00000 0.00001 -0.00001 0.00759 D84 -3.12786 0.00007 0.00000 0.00074 0.00072 -3.12714 D85 -0.00881 -0.00003 0.00000 0.00117 0.00118 -0.00763 D86 3.12430 -0.00002 0.00000 0.00075 0.00077 3.12507 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.057293 0.001800 NO RMS Displacement 0.013808 0.001200 NO Predicted change in Energy=-1.067492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.033397 0.758550 -0.191366 2 6 0 -0.711892 0.549013 0.197352 3 6 0 -1.652372 3.096032 0.166351 4 6 0 -2.518521 2.068796 -0.203894 5 1 0 -2.626774 -0.058176 -0.629866 6 1 0 -3.500451 2.293742 -0.647251 7 6 0 0.210712 1.568666 -1.471691 8 1 0 1.186598 1.257088 -1.090916 9 6 0 -0.287962 2.885202 -1.498147 10 1 0 0.233683 3.779028 -1.146428 11 1 0 -1.940572 4.146847 -0.000718 12 1 0 -0.244141 -0.438271 0.050431 13 6 0 -0.613514 2.856426 1.209060 14 1 0 0.242549 3.569112 1.070100 15 1 0 -1.072841 3.101208 2.207606 16 6 0 -0.098855 1.423911 1.236525 17 1 0 1.019036 1.415702 1.136743 18 1 0 -0.332672 0.969950 2.240351 19 6 0 -0.432004 0.837025 -2.598215 20 6 0 -1.238907 2.968834 -2.640509 21 8 0 -1.928946 3.853302 -3.121733 22 8 0 -0.359033 -0.299320 -3.037932 23 8 0 -1.303727 1.712287 -3.275821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393335 0.000000 3 C 2.395196 2.715285 0.000000 4 C 1.397229 2.394712 1.393739 0.000000 5 H 1.100645 2.172496 3.395946 2.171907 0.000000 6 H 2.171841 3.396100 2.172790 1.100615 2.509010 7 C 2.707682 2.162544 2.913264 3.050598 3.377367 8 H 3.380252 2.401098 3.608627 3.895329 4.060086 9 C 3.045796 2.917570 2.162550 2.704996 3.858423 10 H 3.895521 3.623928 2.397306 3.374595 4.813853 11 H 3.394926 3.807007 1.102354 2.166472 4.306845 12 H 2.166168 1.102318 3.806291 3.394535 2.506834 13 C 2.894537 2.521386 1.491267 2.499170 3.991211 14 H 3.830207 3.285369 2.152044 3.390799 4.927486 15 H 3.487947 3.268808 2.121933 2.995195 4.521908 16 C 2.494801 1.490350 2.520848 2.888852 3.474244 17 H 3.393091 2.151678 3.301755 3.839030 4.311050 18 H 2.974963 2.120104 3.250124 3.458285 3.815507 19 C 2.891979 2.824267 3.772961 3.406404 3.081039 20 C 3.393356 3.766528 2.839999 2.895612 3.889941 21 O 4.263268 4.838995 3.385476 3.470712 4.689992 22 O 3.467783 3.363219 4.844437 4.278216 3.316562 23 O 3.309969 3.710311 3.726238 3.322583 3.447618 6 7 8 9 10 6 H 0.000000 7 C 3.870164 0.000000 8 H 4.820781 1.092898 0.000000 9 C 3.375491 1.408063 2.234037 0.000000 10 H 4.049569 2.234284 2.696537 1.093044 0.000000 11 H 2.507036 3.665896 4.395274 2.562257 2.485020 12 H 4.307460 2.559598 2.494780 3.666809 4.409807 13 C 3.478062 3.086114 3.329892 2.726864 2.667819 14 H 4.311139 3.234733 3.302526 2.710179 2.226463 15 H 3.833471 4.187292 4.402964 3.794114 3.662784 16 C 3.984479 2.729692 2.664058 3.106375 3.366842 17 H 4.937546 2.735089 2.239576 3.287905 3.378603 18 H 4.486145 3.799077 3.672598 4.200781 4.436434 19 C 3.917097 1.489107 2.251283 2.329362 3.347567 20 C 3.089240 2.329806 3.348789 1.488718 2.248825 21 O 3.320379 3.538409 4.535545 2.503213 2.929900 22 O 4.723117 2.503416 2.932959 3.537961 4.534536 23 O 3.474632 2.359880 3.344060 2.359583 3.342059 11 12 13 14 15 11 H 0.000000 12 H 4.889151 0.000000 13 C 2.211297 3.511963 0.000000 14 H 2.499289 4.163617 1.122531 0.000000 15 H 2.592877 4.227062 1.126052 1.800862 0.000000 16 C 3.512417 2.212611 1.522408 2.178564 2.169095 17 H 4.184764 2.492570 2.178562 2.290098 2.891994 18 H 4.207185 2.605124 2.168231 2.907922 2.256365 19 C 4.469641 2.945675 4.313499 4.623403 5.350991 20 C 2.974650 4.454108 3.901658 4.040255 4.852763 21 O 3.134810 5.596320 4.634641 4.729442 5.449808 22 O 5.611981 3.093622 5.297210 5.674733 6.291961 23 O 4.130248 4.100192 4.679701 4.972504 5.661305 16 17 18 19 20 16 C 0.000000 17 H 1.122366 0.000000 18 H 1.126241 1.801045 0.000000 19 C 3.893669 4.048493 4.841411 0.000000 20 C 4.326418 4.666707 5.351597 2.279800 0.000000 21 O 5.314658 5.724256 6.293946 3.407761 1.220662 22 O 4.616080 4.718928 5.428813 1.220637 3.407778 23 O 4.679331 4.995389 5.649970 1.408948 1.409515 21 22 23 21 O 0.000000 22 O 4.440261 0.000000 23 O 2.235752 2.235084 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 0.843408 -0.686690 1.439775 2 6 0 1.299772 -1.353782 0.304829 3 6 0 1.308329 1.361439 0.288263 4 6 0 0.851145 0.710499 1.432714 5 1 0 0.341623 -1.235754 2.251046 6 1 0 0.360436 1.273167 2.241395 7 6 0 -0.274570 -0.700963 -1.026287 8 1 0 0.150165 -1.341687 -1.803139 9 6 0 -0.281279 0.707082 -1.023829 10 1 0 0.132627 1.354792 -1.800938 11 1 0 1.163701 2.448673 0.177859 12 1 0 1.143847 -2.440367 0.204204 13 6 0 2.399729 0.756516 -0.528312 14 1 0 2.336739 1.123861 -1.587163 15 1 0 3.378433 1.133251 -0.118186 16 6 0 2.404097 -0.765707 -0.504971 17 1 0 2.368767 -1.165759 -1.553023 18 1 0 3.375362 -1.122366 -0.060159 19 6 0 -1.462480 -1.143288 -0.244842 20 6 0 -1.472766 1.136486 -0.241364 21 8 0 -1.960127 2.214050 0.060881 22 8 0 -1.938787 -2.226158 0.055958 23 8 0 -2.156587 -0.007562 0.217193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575843 0.8577080 0.6506309 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5768900804 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514924348751E-01 A.U. after 14 cycles Convg = 0.4071D-08 -V/T = 0.9989 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 0.000118960 0.000012108 0.000035330 2 6 -0.000341752 0.000290577 -0.000186369 3 6 -0.000093749 -0.000620309 0.000045762 4 6 0.000554423 0.000484269 0.000263484 5 1 -0.000030337 0.000018442 0.000041693 6 1 0.000053307 0.000025222 -0.000049995 7 6 0.000022736 -0.000508895 0.000016329 8 1 -0.000024510 -0.000065397 0.000010061 9 6 0.000305435 0.000766159 0.000487681 10 1 0.000033080 0.000018714 0.000058591 11 1 -0.000041529 -0.000064872 -0.000045089 12 1 0.000004679 0.000022920 0.000077338 13 6 -0.000567331 0.000258907 -0.000519735 14 1 -0.000031816 -0.000033215 0.000026363 15 1 -0.000063489 0.000045071 -0.000042914 16 6 0.000362084 -0.000345614 0.000235406 17 1 0.000012961 0.000087808 -0.000046789 18 1 0.000083235 -0.000154293 -0.000005930 19 6 -0.000028882 -0.000025060 -0.000071933 20 6 -0.000352095 -0.000290527 -0.000435417 21 8 0.000173012 -0.000366460 0.000081317 22 8 0.000008954 0.000121369 -0.000023734 23 8 -0.000157377 0.000323075 0.000048552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766159 RMS 0.000246969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000770698 RMS 0.000119950 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 13 17 18 22 23 24 25 26 28 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09131 0.00076 0.00416 0.00742 0.00983 Eigenvalues --- 0.00990 0.01202 0.01349 0.01637 0.02049 Eigenvalues --- 0.02177 0.02570 0.02809 0.02896 0.03060 Eigenvalues --- 0.03455 0.03522 0.03593 0.03676 0.03786 Eigenvalues --- 0.03855 0.03913 0.04402 0.04553 0.05541 Eigenvalues --- 0.05941 0.06125 0.06504 0.06844 0.07316 Eigenvalues --- 0.08185 0.09647 0.09703 0.10149 0.10699 Eigenvalues --- 0.11646 0.13519 0.15186 0.16238 0.19744 Eigenvalues --- 0.27632 0.28812 0.30652 0.31785 0.34037 Eigenvalues --- 0.35478 0.37057 0.39008 0.39389 0.39886 Eigenvalues --- 0.40028 0.40133 0.40401 0.40654 0.40797 Eigenvalues --- 0.43077 0.44811 0.45126 0.48214 0.51450 Eigenvalues --- 0.68414 0.95949 0.96780 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D34 D60 1 0.62298 0.58452 -0.13393 0.12477 -0.12408 D6 R7 D33 D46 D3 1 -0.11521 -0.11264 0.11263 -0.10684 -0.10452 RFO step: Lambda0=7.126629183D-08 Lambda=-2.60636389D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01270485 RMS(Int)= 0.00008044 Iteration 2 RMS(Cart)= 0.00010643 RMS(Int)= 0.00002094 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63302 -0.00020 0.00000 -0.00031 -0.00030 2.63272 R2 2.64038 -0.00006 0.00000 -0.00009 -0.00008 2.64030 R3 2.07992 -0.00001 0.00000 0.00000 0.00000 2.07992 R4 4.08662 -0.00010 0.00000 -0.00079 -0.00080 4.08582 R5 2.08308 -0.00003 0.00000 0.00011 0.00011 2.08319 R6 2.81635 0.00000 0.00000 0.00034 0.00034 2.81670 R7 2.63379 -0.00077 0.00000 -0.00051 -0.00051 2.63328 R8 4.08663 -0.00015 0.00000 -0.00079 -0.00079 4.08584 R9 2.08315 -0.00004 0.00000 0.00000 0.00000 2.08315 R10 2.81809 -0.00051 0.00000 -0.00101 -0.00102 2.81707 R11 2.07986 -0.00002 0.00000 0.00000 0.00000 2.07986 R12 2.06528 0.00000 0.00000 0.00013 0.00013 2.06540 R13 2.66085 0.00029 0.00000 0.00047 0.00045 2.66130 R14 2.81400 0.00011 0.00000 0.00026 0.00026 2.81426 R15 2.06555 0.00005 0.00000 -0.00017 -0.00017 2.06539 R16 2.81327 0.00037 0.00000 0.00066 0.00066 2.81393 R17 2.12128 -0.00005 0.00000 -0.00024 -0.00024 2.12103 R18 2.12793 0.00000 0.00000 0.00014 0.00014 2.12807 R19 2.87693 0.00037 0.00000 0.00082 0.00082 2.87775 R20 2.12096 0.00002 0.00000 0.00018 0.00018 2.12114 R21 2.12829 0.00004 0.00000 -0.00031 -0.00031 2.12798 R22 2.30667 -0.00010 0.00000 -0.00012 -0.00012 2.30655 R23 2.66252 0.00002 0.00000 0.00014 0.00015 2.66268 R24 2.30672 -0.00040 0.00000 -0.00011 -0.00011 2.30660 R25 2.66360 -0.00037 0.00000 -0.00065 -0.00064 2.66296 A1 2.06330 -0.00002 0.00000 0.00018 0.00016 2.06345 A2 2.10700 0.00004 0.00000 -0.00010 -0.00008 2.10692 A3 2.10028 -0.00002 0.00000 -0.00006 -0.00005 2.10024 A4 1.68948 -0.00001 0.00000 -0.00074 -0.00074 1.68874 A5 2.09436 0.00004 0.00000 -0.00084 -0.00083 2.09352 A6 2.09022 -0.00001 0.00000 0.00277 0.00275 2.09296 A7 1.70964 -0.00005 0.00000 0.00182 0.00184 1.71148 A8 1.65677 0.00007 0.00000 -0.00184 -0.00186 1.65491 A9 2.03104 -0.00004 0.00000 -0.00162 -0.00160 2.02944 A10 1.68683 0.00006 0.00000 0.00234 0.00234 1.68917 A11 2.09421 -0.00004 0.00000 0.00011 0.00012 2.09433 A12 2.09468 0.00000 0.00000 -0.00255 -0.00258 2.09210 A13 1.71250 -0.00005 0.00000 -0.00184 -0.00183 1.71067 A14 1.65388 0.00000 0.00000 0.00218 0.00216 1.65604 A15 2.02780 0.00003 0.00000 0.00137 0.00140 2.02919 A16 2.06349 0.00016 0.00000 -0.00042 -0.00045 2.06304 A17 2.10022 -0.00005 0.00000 0.00003 0.00004 2.10026 A18 2.10693 -0.00010 0.00000 0.00031 0.00033 2.10726 A19 1.54842 -0.00001 0.00000 -0.00245 -0.00243 1.54600 A20 1.87996 -0.00008 0.00000 -0.00271 -0.00277 1.87719 A21 1.73967 0.00010 0.00000 0.00737 0.00740 1.74707 A22 2.20105 0.00005 0.00000 0.00082 0.00081 2.20186 A23 2.10470 0.00001 0.00000 -0.00159 -0.00159 2.10311 A24 1.86745 -0.00006 0.00000 -0.00001 0.00000 1.86745 A25 1.87563 -0.00003 0.00000 0.00263 0.00256 1.87819 A26 1.54450 0.00002 0.00000 0.00211 0.00213 1.54664 A27 1.75395 0.00001 0.00000 -0.00917 -0.00914 1.74481 A28 2.20126 0.00010 0.00000 0.00001 0.00000 2.20126 A29 1.86833 -0.00021 0.00000 -0.00049 -0.00048 1.86785 A30 2.10113 0.00012 0.00000 0.00237 0.00237 2.10350 A31 1.92058 -0.00004 0.00000 0.00085 0.00089 1.92147 A32 1.87648 -0.00011 0.00000 -0.00121 -0.00118 1.87530 A33 1.98155 0.00017 0.00000 0.00022 0.00012 1.98166 A34 1.85755 0.00003 0.00000 0.00026 0.00025 1.85780 A35 1.91966 -0.00006 0.00000 -0.00048 -0.00046 1.91920 A36 1.90333 0.00000 0.00000 0.00034 0.00038 1.90371 A37 1.98313 -0.00031 0.00000 -0.00056 -0.00067 1.98246 A38 1.92135 0.00014 0.00000 -0.00053 -0.00050 1.92085 A39 1.87492 0.00000 0.00000 0.00084 0.00087 1.87579 A40 1.91983 0.00008 0.00000 -0.00112 -0.00110 1.91873 A41 1.90199 0.00016 0.00000 0.00149 0.00153 1.90352 A42 1.85779 -0.00005 0.00000 -0.00001 -0.00002 1.85777 A43 2.35198 0.00000 0.00000 0.00000 0.00000 2.35198 A44 1.90249 0.00010 0.00000 0.00013 0.00012 1.90261 A45 2.02869 -0.00009 0.00000 -0.00014 -0.00014 2.02855 A46 2.35225 0.00005 0.00000 -0.00022 -0.00022 2.35203 A47 1.90198 0.00018 0.00000 0.00046 0.00045 1.90243 A48 2.02891 -0.00023 0.00000 -0.00023 -0.00023 2.02868 A49 1.88449 0.00000 0.00000 -0.00011 -0.00011 1.88438 D1 -1.15059 -0.00001 0.00000 0.00111 0.00113 -1.14947 D2 -2.95324 0.00004 0.00000 -0.00037 -0.00037 -2.95362 D3 0.58880 0.00006 0.00000 -0.00089 -0.00090 0.58789 D4 1.82166 -0.00003 0.00000 0.00127 0.00129 1.82296 D5 0.01902 0.00002 0.00000 -0.00021 -0.00021 0.01880 D6 -2.72213 0.00004 0.00000 -0.00072 -0.00074 -2.72287 D7 0.00576 -0.00003 0.00000 -0.00670 -0.00670 -0.00094 D8 2.97902 -0.00004 0.00000 -0.00720 -0.00720 2.97181 D9 -2.96717 -0.00002 0.00000 -0.00686 -0.00686 -2.97403 D10 0.00608 -0.00003 0.00000 -0.00736 -0.00736 -0.00128 D11 -3.06266 0.00000 0.00000 0.01390 0.01389 -3.04876 D12 0.99154 -0.00003 0.00000 0.01456 0.01455 1.00610 D13 -0.95370 0.00002 0.00000 0.01238 0.01238 -0.94132 D14 -0.93907 0.00004 0.00000 0.01327 0.01327 -0.92580 D15 3.11513 0.00000 0.00000 0.01393 0.01393 3.12906 D16 1.16989 0.00005 0.00000 0.01175 0.01176 1.18165 D17 1.11220 0.00000 0.00000 0.01154 0.01156 1.12376 D18 -1.11679 -0.00003 0.00000 0.01221 0.01223 -1.10457 D19 -3.06203 0.00002 0.00000 0.01003 0.01005 -3.05198 D20 -0.57815 0.00005 0.00000 0.01899 0.01899 -0.55916 D21 -2.74017 0.00007 0.00000 0.02129 0.02130 -2.71887 D22 1.52699 0.00006 0.00000 0.02111 0.02111 1.54810 D23 1.17992 0.00008 0.00000 0.01757 0.01755 1.19747 D24 -0.98210 0.00010 0.00000 0.01986 0.01986 -0.96224 D25 -2.99812 0.00009 0.00000 0.01969 0.01966 -2.97846 D26 2.94981 0.00006 0.00000 0.01837 0.01836 2.96816 D27 0.78778 0.00008 0.00000 0.02066 0.02067 0.80845 D28 -1.22824 0.00006 0.00000 0.02048 0.02047 -1.20777 D29 1.14893 0.00003 0.00000 0.00063 0.00061 1.14954 D30 -1.82366 0.00004 0.00000 0.00117 0.00115 -1.82251 D31 2.95327 0.00000 0.00000 -0.00007 -0.00006 2.95321 D32 -0.01931 0.00001 0.00000 0.00047 0.00047 -0.01884 D33 -0.58644 -0.00001 0.00000 -0.00279 -0.00277 -0.58922 D34 2.72416 0.00000 0.00000 -0.00226 -0.00224 2.72192 D35 -1.01639 0.00011 0.00000 0.01479 0.01479 -1.00160 D36 3.04000 0.00000 0.00000 0.01343 0.01344 3.05344 D37 0.93432 -0.00013 0.00000 0.01132 0.01132 0.94565 D38 -3.13984 0.00014 0.00000 0.01453 0.01452 -3.12532 D39 0.91655 0.00004 0.00000 0.01317 0.01317 0.92972 D40 -1.18913 -0.00009 0.00000 0.01106 0.01105 -1.17808 D41 1.09551 0.00012 0.00000 0.01298 0.01296 1.10847 D42 -1.13129 0.00001 0.00000 0.01163 0.01161 -1.11968 D43 3.04622 -0.00011 0.00000 0.00952 0.00949 3.05571 D44 2.70619 0.00005 0.00000 0.02082 0.02081 2.72700 D45 -1.56079 -0.00001 0.00000 0.02091 0.02091 -1.53988 D46 0.54613 0.00003 0.00000 0.02064 0.02064 0.56677 D47 0.95209 -0.00003 0.00000 0.01726 0.01727 0.96936 D48 2.96829 -0.00008 0.00000 0.01735 0.01738 2.98567 D49 -1.20797 -0.00005 0.00000 0.01708 0.01710 -1.19086 D50 -0.81892 0.00002 0.00000 0.01796 0.01796 -0.80096 D51 1.19729 -0.00003 0.00000 0.01805 0.01806 1.21535 D52 -2.97897 0.00000 0.00000 0.01778 0.01779 -2.96118 D53 0.01462 -0.00010 0.00000 -0.01722 -0.01722 -0.00261 D54 1.78220 -0.00005 0.00000 -0.01231 -0.01233 1.76987 D55 -1.85688 -0.00001 0.00000 -0.00776 -0.00777 -1.86465 D56 -1.76156 -0.00005 0.00000 -0.01216 -0.01214 -1.77370 D57 0.00602 0.00000 0.00000 -0.00725 -0.00725 -0.00123 D58 2.65013 0.00004 0.00000 -0.00270 -0.00269 2.64744 D59 1.87142 -0.00004 0.00000 -0.01003 -0.01002 1.86140 D60 -2.64418 0.00001 0.00000 -0.00512 -0.00513 -2.64931 D61 -0.00007 0.00005 0.00000 -0.00057 -0.00057 -0.00064 D62 -1.19983 -0.00007 0.00000 -0.00233 -0.00237 -1.20220 D63 1.95043 -0.00010 0.00000 -0.00048 -0.00052 1.94991 D64 0.44546 -0.00002 0.00000 -0.00111 -0.00111 0.44436 D65 -2.68746 -0.00005 0.00000 0.00074 0.00074 -2.68672 D66 3.12830 -0.00001 0.00000 -0.00232 -0.00230 3.12600 D67 -0.00462 -0.00004 0.00000 -0.00047 -0.00046 -0.00508 D68 1.20122 0.00005 0.00000 0.00126 0.00129 1.20250 D69 -1.95161 0.00005 0.00000 0.00244 0.00247 -1.94914 D70 -3.12562 -0.00004 0.00000 0.00025 0.00024 -3.12538 D71 0.00474 -0.00004 0.00000 0.00143 0.00142 0.00616 D72 -0.44727 -0.00001 0.00000 0.00375 0.00375 -0.44353 D73 2.68309 -0.00001 0.00000 0.00493 0.00493 2.68802 D74 0.02186 -0.00003 0.00000 -0.02690 -0.02690 -0.00503 D75 2.18471 -0.00001 0.00000 -0.02887 -0.02888 2.15583 D76 -2.06797 0.00006 0.00000 -0.02865 -0.02865 -2.09661 D77 -2.13870 -0.00006 0.00000 -0.02781 -0.02780 -2.16649 D78 0.02415 -0.00004 0.00000 -0.02978 -0.02978 -0.00563 D79 2.05466 0.00003 0.00000 -0.02956 -0.02955 2.02511 D80 2.11359 -0.00006 0.00000 -0.02805 -0.02805 2.08554 D81 -2.00674 -0.00004 0.00000 -0.03002 -0.03004 -2.03678 D82 0.02376 0.00003 0.00000 -0.02980 -0.02980 -0.00604 D83 0.00759 0.00001 0.00000 0.00136 0.00135 0.00894 D84 -3.12714 -0.00001 0.00000 0.00283 0.00281 -3.12433 D85 -0.00763 0.00002 0.00000 -0.00172 -0.00171 -0.00934 D86 3.12507 0.00002 0.00000 -0.00079 -0.00077 3.12430 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.053241 0.001800 NO RMS Displacement 0.012705 0.001200 NO Predicted change in Energy=-1.323608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031837 0.755741 -0.186388 2 6 0 -0.710035 0.549830 0.202680 3 6 0 -1.653777 3.094815 0.159937 4 6 0 -2.517632 2.065558 -0.209038 5 1 0 -2.625312 -0.064789 -0.617592 6 1 0 -3.497096 2.287467 -0.659321 7 6 0 0.208924 1.558592 -1.474427 8 1 0 1.183619 1.236714 -1.099014 9 6 0 -0.278746 2.879606 -1.494691 10 1 0 0.249422 3.766974 -1.136686 11 1 0 -1.941108 4.144661 -0.014558 12 1 0 -0.242932 -0.438902 0.063197 13 6 0 -0.624330 2.858766 1.211980 14 1 0 0.224800 3.582538 1.089844 15 1 0 -1.099139 3.089322 2.206748 16 6 0 -0.092374 1.432014 1.233179 17 1 0 1.023913 1.437988 1.115778 18 1 0 -0.304498 0.975320 2.240393 19 6 0 -0.442606 0.836665 -2.602336 20 6 0 -1.231079 2.975203 -2.635413 21 8 0 -1.914393 3.867202 -3.112159 22 8 0 -0.378777 -0.297940 -3.047754 23 8 0 -1.309009 1.721611 -3.274330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393174 0.000000 3 C 2.394605 2.714668 0.000000 4 C 1.397186 2.394650 1.393470 0.000000 5 H 1.100645 2.172299 3.395810 2.171840 0.000000 6 H 2.171827 3.395606 2.172745 1.100613 2.508956 7 C 2.706405 2.162123 2.915611 3.048333 3.376748 8 H 3.376889 2.398362 3.617777 3.895934 4.053841 9 C 3.048899 2.914607 2.162132 2.707063 3.865893 10 H 3.895476 3.614481 2.398999 3.378156 4.818294 11 H 3.394486 3.805988 1.102355 2.166304 4.307117 12 H 2.165559 1.102375 3.806179 3.394214 2.505826 13 C 2.891232 2.521352 1.490730 2.496610 3.987284 14 H 3.835617 3.295193 2.152127 3.392530 4.933707 15 H 3.470248 3.258329 2.120634 2.982656 4.500501 16 C 2.496804 1.490531 2.520859 2.891927 3.475851 17 H 3.390974 2.151546 3.290703 3.832952 4.310423 18 H 2.986835 2.120797 3.262071 3.476535 3.825713 19 C 2.892924 2.832297 3.767801 3.397615 3.084807 20 C 3.400728 3.769442 2.829658 2.893091 3.906026 21 O 4.272601 4.841858 3.372108 3.469573 4.710501 22 O 3.468467 3.375465 4.840009 4.268388 3.317674 23 O 3.315233 3.717719 3.714666 3.312867 3.461521 6 7 8 9 10 6 H 0.000000 7 C 3.863968 0.000000 8 H 4.817314 1.092964 0.000000 9 C 3.377313 1.408302 2.234764 0.000000 10 H 4.056256 2.234427 2.697474 1.092955 0.000000 11 H 2.507187 3.666281 4.404103 2.560196 2.490028 12 H 4.306356 2.560946 2.488668 3.666169 4.401310 13 C 3.475764 3.098637 3.352675 2.728723 2.665430 14 H 4.311531 3.266818 3.348630 2.725342 2.234291 15 H 3.821979 4.195857 4.423935 3.797061 3.668293 16 C 3.988168 2.727258 2.665600 3.093789 3.344417 17 H 4.930732 2.718072 2.229646 3.254187 3.331307 18 H 4.508077 3.795221 3.665305 4.192591 4.416427 19 C 3.900005 1.489244 2.250473 2.329665 3.348693 20 C 3.084276 2.329868 3.348677 1.489068 2.250548 21 O 3.319175 3.538407 4.535406 2.503376 2.931661 22 O 4.702431 2.503489 2.931524 3.538193 4.535454 23 O 3.456326 2.360158 3.343699 2.359981 3.343911 11 12 13 14 15 11 H 0.000000 12 H 4.888650 0.000000 13 C 2.211748 3.512802 0.000000 14 H 2.495365 4.176692 1.122402 0.000000 15 H 2.599395 4.216191 1.126127 1.800986 0.000000 16 C 3.511854 2.211754 1.522841 2.178508 2.169811 17 H 4.170742 2.497106 2.178203 2.288744 2.902493 18 H 4.219956 2.596921 2.169630 2.898535 2.258671 19 C 4.459253 2.961758 4.320987 4.649456 5.350961 20 C 2.956460 4.462628 3.896683 4.045489 4.845302 21 O 3.110117 5.605283 4.623785 4.723771 5.436957 22 O 5.601594 3.117104 5.307581 5.704571 6.293032 23 O 4.110576 4.116239 4.678556 4.986144 5.653042 16 17 18 19 20 16 C 0.000000 17 H 1.122459 0.000000 18 H 1.126076 1.800971 0.000000 19 C 3.897215 4.041861 4.846682 0.000000 20 C 4.317880 4.638906 5.350848 2.279501 0.000000 21 O 5.303947 5.692993 6.293215 3.407379 1.220601 22 O 4.626138 4.723979 5.439780 1.220574 3.407332 23 O 4.677788 4.979560 5.654924 1.409027 1.409178 21 22 23 21 O 0.000000 22 O 4.439671 0.000000 23 O 2.235252 2.235006 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 0.847641 -0.701520 1.435141 2 6 0 1.304295 -1.358100 0.294394 3 6 0 1.302418 1.356565 0.298655 4 6 0 0.846021 0.695663 1.437368 5 1 0 0.352555 -1.259267 2.244601 6 1 0 0.348631 1.249683 2.247933 7 6 0 -0.278142 -0.704478 -1.026003 8 1 0 0.140541 -1.349488 -1.802687 9 6 0 -0.277071 0.703823 -1.025716 10 1 0 0.143723 1.347984 -1.801952 11 1 0 1.151031 2.443487 0.194406 12 1 0 1.155096 -2.445158 0.188207 13 6 0 2.402498 0.762857 -0.513510 14 1 0 2.356673 1.149738 -1.566130 15 1 0 3.376162 1.128401 -0.081632 16 6 0 2.400959 -0.759974 -0.518783 17 1 0 2.348417 -1.138978 -1.574013 18 1 0 3.376484 -1.130228 -0.095332 19 6 0 -1.467945 -1.139071 -0.242840 20 6 0 -1.466427 1.140430 -0.243329 21 8 0 -1.948082 2.220928 0.057336 22 8 0 -1.951061 -2.218741 0.058342 23 8 0 -2.155207 0.001144 0.218614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576512 0.8579821 0.6508562 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6057117370 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515038878887E-01 A.U. after 13 cycles Convg = 0.8270D-08 -V/T = 0.9989 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 -0.000030612 0.000047039 0.000003084 2 6 -0.000101007 0.000087503 -0.000062125 3 6 -0.000069916 -0.000281642 -0.000019776 4 6 0.000256612 0.000193519 0.000067485 5 1 0.000001251 0.000018051 -0.000017219 6 1 0.000010061 0.000009602 0.000007547 7 6 0.000036575 -0.000327126 0.000105961 8 1 0.000015852 0.000019444 -0.000040097 9 6 -0.000064497 0.000331000 0.000202882 10 1 0.000007386 0.000015871 -0.000027392 11 1 -0.000030029 -0.000033682 0.000000806 12 1 0.000031552 0.000029066 0.000019128 13 6 -0.000153973 0.000060769 -0.000172892 14 1 0.000002138 -0.000017797 -0.000022347 15 1 0.000001212 0.000020744 -0.000006971 16 6 0.000129317 -0.000077040 0.000030266 17 1 0.000015674 -0.000008714 0.000035734 18 1 -0.000004403 -0.000034857 0.000007241 19 6 -0.000016125 0.000066145 -0.000056678 20 6 -0.000051296 -0.000131861 -0.000117782 21 8 0.000050578 -0.000125285 0.000012029 22 8 -0.000028957 0.000042053 0.000003142 23 8 -0.000007393 0.000097199 0.000047976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331000 RMS 0.000097788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000331503 RMS 0.000046406 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 13 17 18 22 23 24 25 26 28 31 32 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 --- -0.09128 0.00121 0.00304 0.00741 0.00976 Eigenvalues --- 0.00998 0.01215 0.01332 0.01647 0.02046 Eigenvalues --- 0.02185 0.02581 0.02801 0.02890 0.03059 Eigenvalues --- 0.03457 0.03519 0.03576 0.03683 0.03783 Eigenvalues --- 0.03855 0.03912 0.04424 0.04552 0.05517 Eigenvalues --- 0.05918 0.06122 0.06506 0.06848 0.07322 Eigenvalues --- 0.08227 0.09629 0.09707 0.10154 0.10735 Eigenvalues --- 0.11660 0.13508 0.15185 0.16197 0.19801 Eigenvalues --- 0.27652 0.28822 0.30701 0.32015 0.34036 Eigenvalues --- 0.35505 0.37126 0.39005 0.39397 0.39887 Eigenvalues --- 0.40037 0.40133 0.40400 0.40656 0.40797 Eigenvalues --- 0.43159 0.44813 0.45160 0.48200 0.51459 Eigenvalues --- 0.68406 0.95965 0.96803 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 -0.62263 -0.58345 0.13463 0.12670 -0.12418 D6 R7 D33 D46 D73 1 0.11554 0.11281 -0.11235 0.10879 -0.10645 RFO step: Lambda0=1.011697660D-07 Lambda=-2.58983419D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00320623 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63272 -0.00002 0.00000 -0.00021 -0.00021 2.63251 R2 2.64030 -0.00006 0.00000 0.00006 0.00007 2.64036 R3 2.07992 -0.00001 0.00000 -0.00002 -0.00002 2.07989 R4 4.08582 -0.00008 0.00000 0.00101 0.00101 4.08683 R5 2.08319 -0.00002 0.00000 -0.00002 -0.00002 2.08316 R6 2.81670 0.00000 0.00000 -0.00002 -0.00002 2.81668 R7 2.63328 -0.00033 0.00000 -0.00115 -0.00115 2.63213 R8 4.08584 -0.00010 0.00000 -0.00033 -0.00033 4.08551 R9 2.08315 -0.00002 0.00000 0.00004 0.00004 2.08319 R10 2.81707 -0.00014 0.00000 -0.00047 -0.00047 2.81660 R11 2.07986 -0.00001 0.00000 0.00005 0.00005 2.07991 R12 2.06540 -0.00001 0.00000 -0.00008 -0.00008 2.06532 R13 2.66130 0.00017 0.00000 0.00072 0.00072 2.66203 R14 2.81426 0.00002 0.00000 -0.00009 -0.00009 2.81418 R15 2.06539 0.00001 0.00000 -0.00003 -0.00003 2.06535 R16 2.81393 0.00007 0.00000 0.00049 0.00049 2.81442 R17 2.12103 -0.00001 0.00000 0.00006 0.00006 2.12109 R18 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12806 R19 2.87775 0.00010 0.00000 0.00031 0.00031 2.87806 R20 2.12114 0.00001 0.00000 -0.00003 -0.00003 2.12111 R21 2.12798 0.00002 0.00000 0.00007 0.00007 2.12805 R22 2.30655 -0.00004 0.00000 -0.00003 -0.00003 2.30652 R23 2.66268 -0.00005 0.00000 -0.00019 -0.00019 2.66249 R24 2.30660 -0.00012 0.00000 -0.00009 -0.00009 2.30652 R25 2.66296 -0.00015 0.00000 -0.00072 -0.00072 2.66225 A1 2.06345 -0.00001 0.00000 -0.00031 -0.00031 2.06314 A2 2.10692 0.00002 0.00000 0.00034 0.00034 2.10726 A3 2.10024 -0.00001 0.00000 -0.00016 -0.00016 2.10008 A4 1.68874 -0.00001 0.00000 0.00008 0.00008 1.68882 A5 2.09352 0.00003 0.00000 0.00048 0.00048 2.09401 A6 2.09296 0.00000 0.00000 0.00020 0.00020 2.09316 A7 1.71148 -0.00002 0.00000 -0.00068 -0.00068 1.71081 A8 1.65491 0.00003 0.00000 0.00004 0.00004 1.65495 A9 2.02944 -0.00002 0.00000 -0.00047 -0.00047 2.02897 A10 1.68917 0.00002 0.00000 -0.00101 -0.00101 1.68816 A11 2.09433 -0.00003 0.00000 -0.00069 -0.00069 2.09364 A12 2.09210 0.00001 0.00000 0.00094 0.00093 2.09304 A13 1.71067 -0.00001 0.00000 0.00062 0.00062 1.71130 A14 1.65604 -0.00001 0.00000 -0.00012 -0.00012 1.65592 A15 2.02919 0.00002 0.00000 -0.00003 -0.00003 2.02916 A16 2.06304 0.00007 0.00000 0.00031 0.00031 2.06334 A17 2.10026 -0.00002 0.00000 -0.00023 -0.00023 2.10003 A18 2.10726 -0.00005 0.00000 -0.00015 -0.00015 2.10711 A19 1.54600 0.00002 0.00000 0.00133 0.00133 1.54733 A20 1.87719 -0.00004 0.00000 0.00017 0.00017 1.87736 A21 1.74707 0.00004 0.00000 -0.00199 -0.00199 1.74508 A22 2.20186 0.00002 0.00000 -0.00037 -0.00037 2.20149 A23 2.10311 0.00002 0.00000 0.00049 0.00049 2.10360 A24 1.86745 -0.00005 0.00000 0.00002 0.00002 1.86747 A25 1.87819 -0.00002 0.00000 -0.00055 -0.00055 1.87764 A26 1.54664 0.00002 0.00000 0.00004 0.00004 1.54668 A27 1.74481 0.00002 0.00000 0.00167 0.00168 1.74648 A28 2.20126 0.00004 0.00000 0.00061 0.00061 2.20188 A29 1.86785 -0.00008 0.00000 -0.00064 -0.00064 1.86721 A30 2.10350 0.00003 0.00000 -0.00049 -0.00049 2.10301 A31 1.92147 -0.00001 0.00000 -0.00006 -0.00006 1.92141 A32 1.87530 -0.00003 0.00000 0.00001 0.00001 1.87531 A33 1.98166 0.00006 0.00000 0.00046 0.00046 1.98212 A34 1.85780 0.00001 0.00000 -0.00005 -0.00005 1.85775 A35 1.91920 -0.00001 0.00000 -0.00043 -0.00043 1.91877 A36 1.90371 -0.00002 0.00000 0.00005 0.00006 1.90377 A37 1.98246 -0.00011 0.00000 -0.00072 -0.00072 1.98174 A38 1.92085 0.00004 0.00000 0.00047 0.00047 1.92132 A39 1.87579 0.00002 0.00000 -0.00021 -0.00021 1.87559 A40 1.91873 0.00005 0.00000 0.00018 0.00018 1.91890 A41 1.90352 0.00003 0.00000 0.00047 0.00047 1.90399 A42 1.85777 -0.00003 0.00000 -0.00016 -0.00016 1.85761 A43 2.35198 0.00001 0.00000 0.00013 0.00013 2.35211 A44 1.90261 0.00004 0.00000 0.00020 0.00020 1.90281 A45 2.02855 -0.00005 0.00000 -0.00033 -0.00033 2.02822 A46 2.35203 0.00003 0.00000 -0.00002 -0.00002 2.35201 A47 1.90243 0.00007 0.00000 0.00050 0.00050 1.90293 A48 2.02868 -0.00009 0.00000 -0.00048 -0.00048 2.02820 A49 1.88438 0.00002 0.00000 -0.00007 -0.00007 1.88431 D1 -1.14947 -0.00002 0.00000 -0.00011 -0.00011 -1.14957 D2 -2.95362 0.00000 0.00000 0.00052 0.00052 -2.95310 D3 0.58789 0.00000 0.00000 0.00003 0.00003 0.58792 D4 1.82296 -0.00002 0.00000 -0.00096 -0.00096 1.82200 D5 0.01880 0.00000 0.00000 -0.00033 -0.00033 0.01847 D6 -2.72287 0.00000 0.00000 -0.00082 -0.00082 -2.72369 D7 -0.00094 0.00000 0.00000 0.00087 0.00087 -0.00007 D8 2.97181 0.00001 0.00000 0.00040 0.00040 2.97221 D9 -2.97403 0.00000 0.00000 0.00166 0.00166 -2.97237 D10 -0.00128 0.00001 0.00000 0.00119 0.00119 -0.00008 D11 -3.04876 -0.00001 0.00000 -0.00362 -0.00362 -3.05239 D12 1.00610 -0.00003 0.00000 -0.00377 -0.00377 1.00233 D13 -0.94132 0.00001 0.00000 -0.00302 -0.00302 -0.94434 D14 -0.92580 0.00001 0.00000 -0.00326 -0.00325 -0.92905 D15 3.12906 -0.00001 0.00000 -0.00340 -0.00340 3.12566 D16 1.18165 0.00004 0.00000 -0.00266 -0.00266 1.17899 D17 1.12376 -0.00001 0.00000 -0.00384 -0.00384 1.11992 D18 -1.10457 -0.00003 0.00000 -0.00399 -0.00399 -1.10856 D19 -3.05198 0.00001 0.00000 -0.00324 -0.00324 -3.05522 D20 -0.55916 0.00003 0.00000 -0.00310 -0.00310 -0.56226 D21 -2.71887 0.00001 0.00000 -0.00316 -0.00316 -2.72203 D22 1.54810 0.00001 0.00000 -0.00310 -0.00310 1.54500 D23 1.19747 0.00003 0.00000 -0.00294 -0.00294 1.19453 D24 -0.96224 0.00001 0.00000 -0.00301 -0.00301 -0.96525 D25 -2.97846 0.00001 0.00000 -0.00294 -0.00294 -2.98141 D26 2.96816 0.00001 0.00000 -0.00377 -0.00377 2.96439 D27 0.80845 0.00000 0.00000 -0.00384 -0.00384 0.80462 D28 -1.20777 0.00000 0.00000 -0.00377 -0.00377 -1.21154 D29 1.14954 0.00002 0.00000 0.00096 0.00095 1.15049 D30 -1.82251 0.00001 0.00000 0.00143 0.00143 -1.82108 D31 2.95321 0.00001 0.00000 0.00089 0.00089 2.95409 D32 -0.01884 0.00000 0.00000 0.00137 0.00137 -0.01748 D33 -0.58922 0.00001 0.00000 0.00150 0.00150 -0.58772 D34 2.72192 0.00000 0.00000 0.00198 0.00198 2.72390 D35 -1.00160 0.00001 0.00000 -0.00433 -0.00433 -1.00592 D36 3.05344 -0.00003 0.00000 -0.00488 -0.00488 3.04856 D37 0.94565 -0.00007 0.00000 -0.00452 -0.00452 0.94113 D38 -3.12532 0.00004 0.00000 -0.00352 -0.00352 -3.12883 D39 0.92972 0.00000 0.00000 -0.00407 -0.00407 0.92565 D40 -1.17808 -0.00003 0.00000 -0.00371 -0.00371 -1.18178 D41 1.10847 0.00003 0.00000 -0.00357 -0.00357 1.10491 D42 -1.11968 -0.00001 0.00000 -0.00412 -0.00412 -1.12380 D43 3.05571 -0.00005 0.00000 -0.00376 -0.00376 3.05196 D44 2.72700 0.00000 0.00000 -0.00483 -0.00484 2.72216 D45 -1.53988 -0.00001 0.00000 -0.00492 -0.00492 -1.54480 D46 0.56677 -0.00001 0.00000 -0.00456 -0.00456 0.56222 D47 0.96936 -0.00002 0.00000 -0.00377 -0.00377 0.96559 D48 2.98567 -0.00003 0.00000 -0.00385 -0.00385 2.98182 D49 -1.19086 -0.00004 0.00000 -0.00349 -0.00349 -1.19435 D50 -0.80096 -0.00001 0.00000 -0.00440 -0.00440 -0.80536 D51 1.21535 -0.00002 0.00000 -0.00449 -0.00449 1.21086 D52 -2.96118 -0.00002 0.00000 -0.00413 -0.00413 -2.96531 D53 -0.00261 -0.00002 0.00000 0.00459 0.00459 0.00198 D54 1.76987 0.00000 0.00000 0.00448 0.00448 1.77435 D55 -1.86465 -0.00001 0.00000 0.00320 0.00320 -1.86145 D56 -1.77370 -0.00003 0.00000 0.00286 0.00286 -1.77084 D57 -0.00123 0.00000 0.00000 0.00275 0.00275 0.00153 D58 2.64744 -0.00001 0.00000 0.00147 0.00147 2.64891 D59 1.86140 -0.00001 0.00000 0.00242 0.00242 1.86382 D60 -2.64931 0.00002 0.00000 0.00231 0.00231 -2.64700 D61 -0.00064 0.00000 0.00000 0.00103 0.00103 0.00039 D62 -1.20220 -0.00003 0.00000 -0.00110 -0.00110 -1.20330 D63 1.94991 -0.00004 0.00000 -0.00151 -0.00151 1.94840 D64 0.44436 0.00002 0.00000 -0.00062 -0.00062 0.44373 D65 -2.68672 0.00001 0.00000 -0.00103 -0.00103 -2.68775 D66 3.12600 0.00001 0.00000 -0.00049 -0.00049 3.12551 D67 -0.00508 0.00000 0.00000 -0.00090 -0.00090 -0.00597 D68 1.20250 0.00003 0.00000 -0.00067 -0.00067 1.20183 D69 -1.94914 0.00003 0.00000 -0.00071 -0.00071 -1.94984 D70 -3.12538 -0.00001 0.00000 -0.00080 -0.00081 -3.12619 D71 0.00616 0.00000 0.00000 -0.00084 -0.00084 0.00532 D72 -0.44353 -0.00002 0.00000 -0.00162 -0.00162 -0.44515 D73 2.68802 -0.00001 0.00000 -0.00166 -0.00166 2.68636 D74 -0.00503 0.00001 0.00000 0.00501 0.00501 -0.00002 D75 2.15583 0.00002 0.00000 0.00524 0.00524 2.16107 D76 -2.09661 0.00004 0.00000 0.00541 0.00541 -2.09120 D77 -2.16649 -0.00001 0.00000 0.00509 0.00509 -2.16140 D78 -0.00563 0.00000 0.00000 0.00531 0.00531 -0.00032 D79 2.02511 0.00002 0.00000 0.00549 0.00549 2.03060 D80 2.08554 -0.00001 0.00000 0.00536 0.00536 2.09090 D81 -2.03678 0.00001 0.00000 0.00558 0.00558 -2.03120 D82 -0.00604 0.00002 0.00000 0.00576 0.00576 -0.00029 D83 0.00894 0.00000 0.00000 0.00037 0.00037 0.00931 D84 -3.12433 -0.00001 0.00000 0.00005 0.00005 -3.12428 D85 -0.00934 0.00000 0.00000 0.00027 0.00027 -0.00907 D86 3.12430 0.00001 0.00000 0.00025 0.00025 3.12455 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.011075 0.001800 NO RMS Displacement 0.003206 0.001200 NO Predicted change in Energy=-1.244470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032567 0.757157 -0.187841 2 6 0 -0.711249 0.549828 0.201723 3 6 0 -1.653047 3.095246 0.161649 4 6 0 -2.517203 2.067473 -0.208464 5 1 0 -2.626275 -0.061845 -0.621588 6 1 0 -3.496407 2.290755 -0.658704 7 6 0 0.209799 1.560898 -1.473536 8 1 0 1.184891 1.241783 -1.096927 9 6 0 -0.280813 2.881209 -1.495224 10 1 0 0.245556 3.770656 -1.139789 11 1 0 -1.940794 4.145326 -0.010882 12 1 0 -0.244031 -0.438609 0.060643 13 6 0 -0.622058 2.857900 1.211533 14 1 0 0.228919 3.579003 1.086208 15 1 0 -1.093856 3.091560 2.207002 16 6 0 -0.093521 1.429726 1.234121 17 1 0 1.023082 1.432838 1.119825 18 1 0 -0.309467 0.972956 2.240529 19 6 0 -0.439605 0.836579 -2.601078 20 6 0 -1.233891 2.972457 -2.636019 21 8 0 -1.920074 3.861719 -3.113640 22 8 0 -0.372916 -0.298116 -3.045805 23 8 0 -1.308474 1.718460 -3.273706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393064 0.000000 3 C 2.394335 2.714359 0.000000 4 C 1.397221 2.394363 1.392863 0.000000 5 H 1.100632 2.172398 3.395270 2.171766 0.000000 6 H 2.171742 3.395331 2.172133 1.100641 2.508632 7 C 2.706883 2.162657 2.915176 3.048535 3.376749 8 H 3.378362 2.400133 3.615693 3.895719 4.055907 9 C 3.047866 2.915517 2.161959 2.705431 3.863418 10 H 3.895795 3.617853 2.398877 3.376541 4.817054 11 H 3.394028 3.805863 1.102376 2.165354 4.306174 12 H 2.165747 1.102362 3.805741 3.394139 2.506487 13 C 2.891522 2.520886 1.490479 2.496545 3.987747 14 H 3.834101 3.292739 2.151889 3.391472 4.931985 15 H 3.473599 3.260052 2.120419 2.984820 4.504797 16 C 2.496842 1.490521 2.521165 2.891713 3.476101 17 H 3.391684 2.151865 3.292927 3.834154 4.310963 18 H 2.985402 2.120660 3.260532 3.474138 3.824935 19 C 2.892671 2.830496 3.769175 3.399428 3.083354 20 C 3.396912 3.767634 2.831557 2.891177 3.899186 21 O 4.267465 4.839578 3.374359 3.466399 4.701425 22 O 3.469294 3.373413 4.841633 4.271356 3.318174 23 O 3.312247 3.714968 3.716980 3.313389 3.455405 6 7 8 9 10 6 H 0.000000 7 C 3.864273 0.000000 8 H 4.817357 1.092919 0.000000 9 C 3.374677 1.408684 2.234871 0.000000 10 H 4.052633 2.235105 2.698034 1.092939 0.000000 11 H 2.505802 3.666562 4.402268 2.560625 2.488962 12 H 4.306372 2.560800 2.491085 3.666506 4.404389 13 C 3.475819 3.095771 3.347519 2.728282 2.667319 14 H 4.310726 3.259663 3.338047 2.722230 2.234294 15 H 3.824371 4.193901 4.419311 3.796283 3.668270 16 C 3.987955 2.727749 2.665228 3.096967 3.351175 17 H 4.932035 2.720910 2.230846 3.261350 3.343021 18 H 4.505412 3.795998 3.666605 4.195010 4.422864 19 C 3.902753 1.489199 2.250699 2.329944 3.348674 20 C 3.081148 2.329829 3.348812 1.489327 2.250464 21 O 3.313527 3.538372 4.535637 2.503567 2.931610 22 O 4.707090 2.503501 2.931924 3.538487 4.535451 23 O 3.457284 2.360210 3.344018 2.360311 3.343669 11 12 13 14 15 11 H 0.000000 12 H 4.888413 0.000000 13 C 2.211521 3.512040 0.000000 14 H 2.496393 4.173329 1.122434 0.000000 15 H 2.597447 4.217956 1.126122 1.800975 0.000000 16 C 3.512396 2.211420 1.523004 2.178357 2.169991 17 H 4.173805 2.495948 2.178463 2.288635 2.900818 18 H 4.218295 2.597826 2.170153 2.900655 2.259397 19 C 4.462117 2.957890 4.319146 4.643694 5.350758 20 C 2.960858 4.459504 3.897578 4.045082 4.846509 21 O 3.115761 5.601608 4.625971 4.726185 5.439210 22 O 5.604746 3.112293 5.305415 5.698052 6.292983 23 O 4.115280 4.111432 4.678339 4.983378 5.654169 16 17 18 19 20 16 C 0.000000 17 H 1.122442 0.000000 18 H 1.126113 1.800877 0.000000 19 C 3.896196 4.042288 4.845275 0.000000 20 C 4.319542 4.644428 5.351008 2.279053 0.000000 21 O 5.306025 5.699461 6.293341 3.406755 1.220556 22 O 4.623988 4.722021 5.437369 1.220559 3.406736 23 O 4.677604 4.982053 5.653370 1.408927 1.408799 21 22 23 21 O 0.000000 22 O 4.438753 0.000000 23 O 2.234555 2.234678 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 0.845297 -0.696053 1.437120 2 6 0 1.302444 -1.356935 0.299192 3 6 0 1.304551 1.357420 0.294678 4 6 0 0.846397 0.701165 1.434630 5 1 0 0.347212 -1.249946 2.247370 6 1 0 0.349100 1.258682 2.242889 7 6 0 -0.277227 -0.704611 -1.026026 8 1 0 0.142744 -1.349369 -1.802160 9 6 0 -0.277155 0.704073 -1.026462 10 1 0 0.141585 1.348664 -1.803427 11 1 0 1.155620 2.444470 0.188023 12 1 0 1.151226 -2.443935 0.195437 13 6 0 2.402517 0.759422 -0.516738 14 1 0 2.354027 1.140516 -1.571381 15 1 0 3.377194 1.127497 -0.089331 16 6 0 2.401445 -0.763580 -0.514306 17 1 0 2.352084 -1.148115 -1.567669 18 1 0 3.375642 -1.131898 -0.086040 19 6 0 -1.467075 -1.139654 -0.243267 20 6 0 -1.466851 1.139399 -0.243386 21 8 0 -1.949272 2.219327 0.057916 22 8 0 -1.949912 -2.219426 0.057939 23 8 0 -2.154877 0.000043 0.218355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579717 0.8580765 0.6509525 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6275376681 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515044408145E-01 A.U. after 13 cycles Convg = 0.4060D-08 -V/T = 0.9989 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 0.000037469 -0.000019818 -0.000016417 2 6 0.000049391 -0.000026499 -0.000026106 3 6 0.000097892 0.000177230 0.000018922 4 6 -0.000173478 -0.000181517 -0.000089464 5 1 0.000004082 -0.000007138 0.000016393 6 1 -0.000018933 -0.000003845 0.000015824 7 6 -0.000096033 0.000161920 0.000016225 8 1 -0.000016989 -0.000018213 -0.000009235 9 6 0.000035855 -0.000147601 -0.000041871 10 1 0.000009605 -0.000022761 0.000021782 11 1 0.000027404 0.000018152 0.000003201 12 1 -0.000012449 -0.000011945 0.000001455 13 6 0.000060861 -0.000001213 0.000059211 14 1 -0.000010385 0.000003916 -0.000014863 15 1 0.000010314 -0.000001088 0.000006702 16 6 -0.000026708 0.000032020 -0.000026352 17 1 -0.000006502 0.000001907 0.000003045 18 1 -0.000014290 0.000013917 -0.000004623 19 6 0.000041500 -0.000029548 0.000036777 20 6 0.000010432 0.000093029 0.000060547 21 8 -0.000023314 0.000075637 -0.000006243 22 8 0.000016911 -0.000046895 0.000003183 23 8 -0.000002637 -0.000059648 -0.000028094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181517 RMS 0.000056863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253653 RMS 0.000029886 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 13 17 18 22 23 24 25 26 28 32 34 35 36 37 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 --- -0.09052 0.00062 0.00406 0.00746 0.00986 Eigenvalues --- 0.01011 0.01152 0.01325 0.01665 0.02048 Eigenvalues --- 0.02199 0.02642 0.02793 0.02881 0.03065 Eigenvalues --- 0.03466 0.03519 0.03569 0.03686 0.03788 Eigenvalues --- 0.03864 0.03938 0.04450 0.04540 0.05497 Eigenvalues --- 0.05931 0.06120 0.06510 0.06855 0.07327 Eigenvalues --- 0.08269 0.09615 0.09714 0.10156 0.10780 Eigenvalues --- 0.11676 0.13514 0.15187 0.16210 0.19887 Eigenvalues --- 0.27693 0.28843 0.30759 0.32223 0.34048 Eigenvalues --- 0.35597 0.37205 0.39029 0.39412 0.39887 Eigenvalues --- 0.40058 0.40136 0.40401 0.40659 0.40798 Eigenvalues --- 0.43316 0.44827 0.45255 0.48226 0.51514 Eigenvalues --- 0.68509 0.96002 0.96819 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 0.62285 0.58369 -0.13598 -0.12881 0.12262 D6 D33 R7 D46 D73 1 -0.11374 0.11111 -0.10941 -0.10773 0.10691 RFO step: Lambda0=1.213817696D-08 Lambda=-8.01208319D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079644 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00000 0.00000 0.00001 0.00001 2.63252 R2 2.64036 0.00002 0.00000 0.00000 0.00000 2.64036 R3 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R4 4.08683 -0.00002 0.00000 -0.00035 -0.00035 4.08648 R5 2.08316 0.00001 0.00000 0.00001 0.00001 2.08317 R6 2.81668 0.00001 0.00000 0.00000 0.00000 2.81668 R7 2.63213 0.00025 0.00000 0.00055 0.00055 2.63268 R8 4.08551 -0.00001 0.00000 0.00054 0.00054 4.08605 R9 2.08319 0.00001 0.00000 -0.00002 -0.00002 2.08317 R10 2.81660 0.00003 0.00000 0.00018 0.00018 2.81678 R11 2.07991 0.00001 0.00000 -0.00002 -0.00002 2.07989 R12 2.06532 -0.00001 0.00000 0.00002 0.00002 2.06534 R13 2.66203 -0.00009 0.00000 -0.00047 -0.00047 2.66155 R14 2.81418 -0.00003 0.00000 0.00000 0.00000 2.81418 R15 2.06535 -0.00001 0.00000 0.00000 0.00000 2.06536 R16 2.81442 -0.00003 0.00000 -0.00015 -0.00015 2.81427 R17 2.12109 0.00000 0.00000 0.00002 0.00002 2.12112 R18 2.12806 0.00000 0.00000 -0.00003 -0.00003 2.12803 R19 2.87806 -0.00004 0.00000 -0.00010 -0.00010 2.87796 R20 2.12111 -0.00001 0.00000 -0.00002 -0.00002 2.12109 R21 2.12805 -0.00001 0.00000 0.00000 0.00000 2.12805 R22 2.30652 0.00004 0.00000 0.00003 0.00003 2.30656 R23 2.66249 0.00005 0.00000 0.00011 0.00011 2.66260 R24 2.30652 0.00007 0.00000 0.00003 0.00003 2.30655 R25 2.66225 0.00010 0.00000 0.00038 0.00038 2.66262 A1 2.06314 0.00002 0.00000 0.00016 0.00016 2.06330 A2 2.10726 -0.00002 0.00000 -0.00013 -0.00013 2.10713 A3 2.10008 0.00000 0.00000 0.00003 0.00003 2.10012 A4 1.68882 0.00001 0.00000 -0.00008 -0.00008 1.68874 A5 2.09401 -0.00002 0.00000 -0.00013 -0.00013 2.09388 A6 2.09316 0.00002 0.00000 -0.00027 -0.00027 2.09289 A7 1.71081 0.00002 0.00000 0.00033 0.00033 1.71114 A8 1.65495 -0.00003 0.00000 0.00016 0.00016 1.65511 A9 2.02897 0.00001 0.00000 0.00025 0.00025 2.02922 A10 1.68816 0.00000 0.00000 0.00043 0.00043 1.68859 A11 2.09364 0.00003 0.00000 0.00030 0.00030 2.09394 A12 2.09304 0.00000 0.00000 0.00010 0.00010 2.09313 A13 1.71130 0.00001 0.00000 -0.00005 -0.00005 1.71125 A14 1.65592 -0.00002 0.00000 -0.00081 -0.00081 1.65511 A15 2.02916 -0.00002 0.00000 -0.00024 -0.00024 2.02892 A16 2.06334 -0.00006 0.00000 -0.00011 -0.00011 2.06323 A17 2.10003 0.00002 0.00000 0.00014 0.00014 2.10017 A18 2.10711 0.00003 0.00000 0.00004 0.00004 2.10715 A19 1.54733 -0.00001 0.00000 -0.00053 -0.00053 1.54680 A20 1.87736 0.00003 0.00000 0.00040 0.00040 1.87776 A21 1.74508 -0.00003 0.00000 0.00004 0.00004 1.74511 A22 2.20149 -0.00001 0.00000 0.00027 0.00027 2.20176 A23 2.10360 -0.00002 0.00000 -0.00032 -0.00032 2.10329 A24 1.86747 0.00004 0.00000 0.00010 0.00010 1.86756 A25 1.87764 0.00001 0.00000 -0.00020 -0.00020 1.87744 A26 1.54668 0.00000 0.00000 -0.00001 -0.00001 1.54667 A27 1.74648 -0.00002 0.00000 -0.00029 -0.00029 1.74619 A28 2.20188 -0.00002 0.00000 -0.00017 -0.00017 2.20171 A29 1.86721 0.00004 0.00000 0.00027 0.00027 1.86748 A30 2.10301 -0.00001 0.00000 0.00014 0.00014 2.10315 A31 1.92141 -0.00001 0.00000 -0.00022 -0.00022 1.92119 A32 1.87531 0.00002 0.00000 0.00027 0.00027 1.87558 A33 1.98212 -0.00002 0.00000 -0.00014 -0.00014 1.98199 A34 1.85775 0.00000 0.00000 -0.00005 -0.00005 1.85770 A35 1.91877 0.00001 0.00000 0.00005 0.00005 1.91882 A36 1.90377 0.00000 0.00000 0.00010 0.00010 1.90387 A37 1.98174 0.00005 0.00000 0.00029 0.00029 1.98203 A38 1.92132 -0.00001 0.00000 -0.00003 -0.00003 1.92129 A39 1.87559 -0.00001 0.00000 -0.00012 -0.00012 1.87547 A40 1.91890 -0.00002 0.00000 -0.00009 -0.00009 1.91881 A41 1.90399 -0.00002 0.00000 -0.00019 -0.00019 1.90380 A42 1.85761 0.00001 0.00000 0.00013 0.00013 1.85774 A43 2.35211 -0.00001 0.00000 -0.00009 -0.00009 2.35203 A44 1.90281 -0.00003 0.00000 -0.00014 -0.00014 1.90267 A45 2.02822 0.00004 0.00000 0.00023 0.00023 2.02845 A46 2.35201 -0.00002 0.00000 -0.00001 -0.00001 2.35201 A47 1.90293 -0.00005 0.00000 -0.00026 -0.00026 1.90267 A48 2.02820 0.00006 0.00000 0.00026 0.00026 2.02847 A49 1.88431 -0.00001 0.00000 0.00004 0.00004 1.88435 D1 -1.14957 0.00002 0.00000 -0.00016 -0.00016 -1.14974 D2 -2.95310 -0.00001 0.00000 -0.00047 -0.00047 -2.95357 D3 0.58792 -0.00001 0.00000 -0.00008 -0.00008 0.58784 D4 1.82200 0.00003 0.00000 0.00024 0.00024 1.82224 D5 0.01847 0.00000 0.00000 -0.00007 -0.00007 0.01840 D6 -2.72369 0.00000 0.00000 0.00032 0.00032 -2.72337 D7 -0.00007 0.00000 0.00000 0.00043 0.00043 0.00035 D8 2.97221 0.00001 0.00000 0.00089 0.00089 2.97310 D9 -2.97237 0.00000 0.00000 0.00004 0.00004 -2.97233 D10 -0.00008 0.00000 0.00000 0.00051 0.00051 0.00042 D11 -3.05239 0.00002 0.00000 0.00088 0.00088 -3.05150 D12 1.00233 0.00003 0.00000 0.00071 0.00071 1.00304 D13 -0.94434 -0.00001 0.00000 0.00046 0.00046 -0.94388 D14 -0.92905 0.00000 0.00000 0.00080 0.00080 -0.92825 D15 3.12566 0.00002 0.00000 0.00063 0.00063 3.12629 D16 1.17899 -0.00002 0.00000 0.00038 0.00038 1.17937 D17 1.11992 0.00001 0.00000 0.00114 0.00114 1.12106 D18 -1.10856 0.00002 0.00000 0.00097 0.00097 -1.10759 D19 -3.05522 -0.00002 0.00000 0.00072 0.00072 -3.05450 D20 -0.56226 -0.00001 0.00000 -0.00091 -0.00091 -0.56316 D21 -2.72203 -0.00001 0.00000 -0.00098 -0.00098 -2.72301 D22 1.54500 -0.00001 0.00000 -0.00105 -0.00105 1.54395 D23 1.19453 -0.00001 0.00000 -0.00096 -0.00096 1.19357 D24 -0.96525 -0.00001 0.00000 -0.00103 -0.00103 -0.96628 D25 -2.98141 -0.00001 0.00000 -0.00111 -0.00111 -2.98251 D26 2.96439 -0.00001 0.00000 -0.00045 -0.00045 2.96394 D27 0.80462 0.00000 0.00000 -0.00052 -0.00052 0.80409 D28 -1.21154 0.00000 0.00000 -0.00060 -0.00060 -1.21214 D29 1.15049 -0.00002 0.00000 -0.00064 -0.00064 1.14985 D30 -1.82108 -0.00002 0.00000 -0.00112 -0.00112 -1.82220 D31 2.95409 0.00000 0.00000 -0.00035 -0.00035 2.95374 D32 -0.01748 -0.00001 0.00000 -0.00083 -0.00083 -0.01831 D33 -0.58772 0.00000 0.00000 0.00002 0.00002 -0.58769 D34 2.72390 0.00000 0.00000 -0.00045 -0.00045 2.72344 D35 -1.00592 0.00000 0.00000 0.00099 0.00099 -1.00493 D36 3.04856 0.00003 0.00000 0.00121 0.00121 3.04977 D37 0.94113 0.00004 0.00000 0.00110 0.00110 0.94222 D38 -3.12883 -0.00002 0.00000 0.00059 0.00059 -3.12824 D39 0.92565 0.00000 0.00000 0.00081 0.00081 0.92646 D40 -1.18178 0.00002 0.00000 0.00070 0.00070 -1.18108 D41 1.10491 0.00000 0.00000 0.00101 0.00101 1.10591 D42 -1.12380 0.00002 0.00000 0.00123 0.00123 -1.12257 D43 3.05196 0.00004 0.00000 0.00112 0.00112 3.05307 D44 2.72216 -0.00001 0.00000 -0.00118 -0.00118 2.72098 D45 -1.54480 -0.00001 0.00000 -0.00121 -0.00121 -1.54601 D46 0.56222 0.00000 0.00000 -0.00098 -0.00098 0.56124 D47 0.96559 0.00001 0.00000 -0.00122 -0.00122 0.96438 D48 2.98182 0.00001 0.00000 -0.00125 -0.00125 2.98057 D49 -1.19435 0.00001 0.00000 -0.00102 -0.00102 -1.19537 D50 -0.80536 0.00001 0.00000 -0.00070 -0.00070 -0.80606 D51 1.21086 0.00001 0.00000 -0.00073 -0.00073 1.21013 D52 -2.96531 0.00001 0.00000 -0.00050 -0.00050 -2.96581 D53 0.00198 0.00001 0.00000 -0.00088 -0.00088 0.00110 D54 1.77435 0.00000 0.00000 -0.00114 -0.00114 1.77321 D55 -1.86145 0.00001 0.00000 -0.00058 -0.00058 -1.86204 D56 -1.77084 0.00000 0.00000 -0.00063 -0.00063 -1.77147 D57 0.00153 -0.00001 0.00000 -0.00089 -0.00089 0.00064 D58 2.64891 0.00000 0.00000 -0.00033 -0.00033 2.64858 D59 1.86382 0.00000 0.00000 -0.00063 -0.00063 1.86319 D60 -2.64700 -0.00001 0.00000 -0.00089 -0.00089 -2.64788 D61 0.00039 0.00000 0.00000 -0.00033 -0.00033 0.00005 D62 -1.20330 0.00003 0.00000 0.00089 0.00089 -1.20241 D63 1.94840 0.00003 0.00000 0.00081 0.00081 1.94921 D64 0.44373 -0.00001 0.00000 0.00021 0.00021 0.44395 D65 -2.68775 -0.00001 0.00000 0.00013 0.00013 -2.68762 D66 3.12551 -0.00001 0.00000 0.00040 0.00040 3.12591 D67 -0.00597 0.00000 0.00000 0.00032 0.00032 -0.00565 D68 1.20183 -0.00001 0.00000 0.00064 0.00064 1.20247 D69 -1.94984 -0.00001 0.00000 0.00049 0.00049 -1.94935 D70 -3.12619 0.00000 0.00000 0.00039 0.00039 -3.12580 D71 0.00532 0.00000 0.00000 0.00024 0.00024 0.00556 D72 -0.44515 0.00001 0.00000 0.00080 0.00080 -0.44435 D73 2.68636 0.00000 0.00000 0.00065 0.00065 2.68701 D74 -0.00002 0.00000 0.00000 0.00133 0.00133 0.00131 D75 2.16107 0.00000 0.00000 0.00144 0.00144 2.16250 D76 -2.09120 -0.00001 0.00000 0.00143 0.00144 -2.08977 D77 -2.16140 0.00001 0.00000 0.00168 0.00168 -2.15972 D78 -0.00032 0.00001 0.00000 0.00178 0.00178 0.00147 D79 2.03060 0.00000 0.00000 0.00178 0.00178 2.03238 D80 2.09090 0.00001 0.00000 0.00166 0.00166 2.09255 D81 -2.03120 0.00001 0.00000 0.00176 0.00176 -2.02944 D82 -0.00029 0.00000 0.00000 0.00176 0.00176 0.00147 D83 0.00931 0.00000 0.00000 -0.00017 -0.00017 0.00914 D84 -3.12428 0.00001 0.00000 -0.00023 -0.00023 -3.12452 D85 -0.00907 0.00000 0.00000 -0.00004 -0.00004 -0.00910 D86 3.12455 -0.00001 0.00000 -0.00015 -0.00015 3.12439 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003653 0.001800 NO RMS Displacement 0.000796 0.001200 YES Predicted change in Energy=-3.945392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032238 0.756478 -0.187867 2 6 0 -0.710830 0.549636 0.201666 3 6 0 -1.653590 3.094906 0.161459 4 6 0 -2.517609 2.066522 -0.208370 5 1 0 -2.625616 -0.062898 -0.621373 6 1 0 -3.497279 2.289321 -0.657814 7 6 0 0.209562 1.560974 -1.473553 8 1 0 1.184506 1.241183 -1.097106 9 6 0 -0.280469 2.881236 -1.495103 10 1 0 0.246096 3.770255 -1.138885 11 1 0 -1.941448 4.144930 -0.011152 12 1 0 -0.243467 -0.438766 0.060792 13 6 0 -0.621946 2.858155 1.210969 14 1 0 0.229068 3.578993 1.084275 15 1 0 -1.092769 3.092795 2.206653 16 6 0 -0.093774 1.429911 1.234145 17 1 0 1.022902 1.432849 1.120641 18 1 0 -0.310638 0.973524 2.240532 19 6 0 -0.440128 0.836861 -2.601059 20 6 0 -1.233261 2.973427 -2.635956 21 8 0 -1.918648 3.863340 -3.113548 22 8 0 -0.374008 -0.297995 -3.045510 23 8 0 -1.308419 1.719320 -3.273803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393068 0.000000 3 C 2.394504 2.714556 0.000000 4 C 1.397220 2.394478 1.393153 0.000000 5 H 1.100637 2.172325 3.395495 2.171790 0.000000 6 H 2.171820 3.395513 2.172410 1.100633 2.508797 7 C 2.706634 2.162471 2.915055 3.048562 3.376597 8 H 3.377735 2.399446 3.615945 3.895727 4.055117 9 C 3.048304 2.915578 2.162247 2.706332 3.864071 10 H 3.895907 3.617343 2.399124 3.377370 4.817428 11 H 3.394272 3.806029 1.102365 2.165788 4.306539 12 H 2.165673 1.102366 3.805971 3.394207 2.506243 13 C 2.891835 2.521082 1.490574 2.496946 3.988072 14 H 3.833855 3.292326 2.151820 3.391568 4.931717 15 H 3.474867 3.260906 2.120694 2.985923 4.506190 16 C 2.496652 1.490522 2.521088 2.891556 3.475867 17 H 3.391688 2.151837 3.293337 3.834452 4.310864 18 H 2.984651 2.120569 3.259804 3.473109 3.824107 19 C 2.892192 2.830379 3.768656 3.398964 3.083031 20 C 3.397995 3.768262 2.831424 2.892266 3.900829 21 O 4.269087 4.840465 3.374377 3.468050 4.703838 22 O 3.468106 3.372844 4.840843 4.270285 3.316843 23 O 3.312699 3.715394 3.716504 3.313543 3.456399 6 7 8 9 10 6 H 0.000000 7 C 3.864788 0.000000 8 H 4.817746 1.092929 0.000000 9 C 3.376282 1.408434 2.234799 0.000000 10 H 4.054312 2.234784 2.697881 1.092940 0.000000 11 H 2.506406 3.666373 4.402571 2.560836 2.489480 12 H 4.306523 2.560939 2.490395 3.666687 4.403948 13 C 3.476127 3.095277 3.347399 2.727630 2.665941 14 H 4.310892 3.258107 3.337161 2.720236 2.231437 15 H 3.825233 4.193620 4.419193 3.795732 3.666625 16 C 3.987723 2.727786 2.665399 3.096771 3.350223 17 H 4.932390 2.721723 2.231872 3.261704 3.342507 18 H 4.504044 3.796068 3.667005 4.194669 4.421778 19 C 3.902822 1.489197 2.250508 2.329828 3.348680 20 C 3.083314 2.329795 3.348779 1.489247 2.250478 21 O 3.316661 3.538327 4.535561 2.503502 2.931565 22 O 4.706391 2.503472 2.931606 3.538365 4.535462 23 O 3.458238 2.360136 3.343844 2.360191 3.343759 11 12 13 14 15 11 H 0.000000 12 H 4.888618 0.000000 13 C 2.211437 3.512242 0.000000 14 H 2.496274 4.172912 1.122446 0.000000 15 H 2.597288 4.218762 1.126107 1.800937 0.000000 16 C 3.512263 2.211588 1.522952 2.178357 2.170010 17 H 4.174171 2.495979 2.178344 2.288543 2.900156 18 H 4.217516 2.598142 2.169964 2.901151 2.259244 19 C 4.461491 2.958269 4.318593 4.642069 5.350633 20 C 2.960329 4.460404 3.896900 4.042924 4.846117 21 O 3.115233 5.602748 4.625287 4.723903 5.438783 22 O 5.603908 3.112229 5.304750 5.696479 6.292797 23 O 4.114511 4.112296 4.677752 4.981475 5.654054 16 17 18 19 20 16 C 0.000000 17 H 1.122434 0.000000 18 H 1.126114 1.800962 0.000000 19 C 3.896211 4.043106 4.845251 0.000000 20 C 4.319555 4.644962 5.350793 2.279297 0.000000 21 O 5.306051 5.699856 6.293084 3.407087 1.220572 22 O 4.623813 4.722710 5.437189 1.220577 3.407089 23 O 4.677682 4.982796 5.653288 1.408988 1.409000 21 22 23 21 O 0.000000 22 O 4.439286 0.000000 23 O 2.234924 2.234906 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 0.845852 -0.697608 1.436466 2 6 0 1.303149 -1.356970 0.297711 3 6 0 1.303664 1.357586 0.296187 4 6 0 0.846301 0.699611 1.435820 5 1 0 0.348428 -1.252837 2.246214 6 1 0 0.349596 1.255959 2.245236 7 6 0 -0.277057 -0.703981 -1.026236 8 1 0 0.142924 -1.348517 -1.802563 9 6 0 -0.277541 0.704453 -1.026128 10 1 0 0.141517 1.349364 -1.802656 11 1 0 1.154068 2.444627 0.190495 12 1 0 1.152689 -2.443990 0.193027 13 6 0 2.401496 0.761101 -0.516699 14 1 0 2.351266 1.142725 -1.571083 15 1 0 3.376358 1.129931 -0.090409 16 6 0 2.401770 -0.761850 -0.515012 17 1 0 2.353225 -1.145816 -1.568611 18 1 0 3.376166 -1.129309 -0.086455 19 6 0 -1.466530 -1.139936 -0.243417 20 6 0 -1.467342 1.139361 -0.243131 21 8 0 -1.950171 2.219145 0.058095 22 8 0 -1.948526 -2.220140 0.057659 23 8 0 -2.154903 -0.000598 0.218427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577346 0.8581412 0.6509761 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6229303243 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047323320E-01 A.U. after 11 cycles Convg = 0.6252D-08 -V/T = 0.9989 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 0.000003423 -0.000005279 -0.000009088 2 6 -0.000013891 0.000019964 -0.000005033 3 6 -0.000036945 -0.000069866 -0.000006014 4 6 0.000066068 0.000076085 0.000031553 5 1 -0.000001972 0.000000644 0.000006124 6 1 0.000006711 0.000001769 0.000000519 7 6 0.000022051 -0.000082900 0.000016356 8 1 0.000001936 0.000004713 -0.000000509 9 6 -0.000022774 0.000065991 0.000010395 10 1 0.000002248 -0.000000230 0.000000643 11 1 -0.000005567 -0.000005530 -0.000008922 12 1 0.000006584 0.000006606 0.000002768 13 6 -0.000020819 0.000005870 -0.000031276 14 1 -0.000005544 0.000002679 0.000008409 15 1 -0.000004397 -0.000007736 -0.000003388 16 6 0.000017961 -0.000005608 0.000005987 17 1 0.000000487 -0.000004784 0.000004875 18 1 -0.000000099 -0.000001457 0.000001079 19 6 -0.000018988 0.000011839 -0.000019051 20 6 0.000000807 -0.000026307 -0.000015988 21 8 0.000009666 -0.000027585 0.000002566 22 8 -0.000004789 0.000023540 -0.000002043 23 8 -0.000002158 0.000017581 0.000010042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082900 RMS 0.000023122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099499 RMS 0.000011601 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 13 17 18 22 23 24 25 26 28 32 34 35 36 37 38 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 --- -0.08943 0.00067 0.00263 0.00747 0.00996 Eigenvalues --- 0.01026 0.01205 0.01317 0.01660 0.02043 Eigenvalues --- 0.02188 0.02656 0.02774 0.02874 0.03057 Eigenvalues --- 0.03471 0.03519 0.03561 0.03694 0.03791 Eigenvalues --- 0.03871 0.03945 0.04458 0.04523 0.05434 Eigenvalues --- 0.05966 0.06161 0.06531 0.06915 0.07332 Eigenvalues --- 0.08265 0.09592 0.09717 0.10162 0.10808 Eigenvalues --- 0.11686 0.13517 0.15189 0.16210 0.20115 Eigenvalues --- 0.27717 0.28919 0.30868 0.32417 0.34071 Eigenvalues --- 0.35641 0.37485 0.39072 0.39439 0.39888 Eigenvalues --- 0.40080 0.40148 0.40409 0.40661 0.40799 Eigenvalues --- 0.43506 0.44839 0.45496 0.48257 0.51606 Eigenvalues --- 0.68551 0.96051 0.96846 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 0.62262 0.58426 -0.13215 -0.12712 0.12299 R7 D6 D33 D46 D73 1 -0.11530 -0.11231 0.11098 -0.10723 0.10501 RFO step: Lambda0=5.203494233D-10 Lambda=-1.38091973D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072412 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 -0.00001 0.00000 0.00000 0.00000 2.63252 R2 2.64036 0.00000 0.00000 0.00002 0.00002 2.64038 R3 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07990 R4 4.08648 -0.00001 0.00000 -0.00028 -0.00028 4.08620 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81668 0.00000 0.00000 0.00001 0.00001 2.81669 R7 2.63268 -0.00010 0.00000 -0.00018 -0.00018 2.63250 R8 4.08605 -0.00001 0.00000 0.00025 0.00025 4.08630 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81678 -0.00002 0.00000 -0.00009 -0.00009 2.81669 R11 2.07989 -0.00001 0.00000 0.00000 0.00000 2.07990 R12 2.06534 0.00000 0.00000 0.00001 0.00001 2.06535 R13 2.66155 0.00004 0.00000 0.00013 0.00013 2.66168 R14 2.81418 0.00001 0.00000 0.00007 0.00007 2.81424 R15 2.06536 0.00000 0.00000 -0.00002 -0.00002 2.06534 R16 2.81427 0.00000 0.00000 -0.00005 -0.00005 2.81422 R17 2.12112 0.00000 0.00000 -0.00002 -0.00002 2.12110 R18 2.12803 0.00000 0.00000 0.00002 0.00002 2.12805 R19 2.87796 0.00001 0.00000 0.00002 0.00002 2.87799 R20 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.30656 -0.00002 0.00000 -0.00002 -0.00002 2.30654 R23 2.66260 -0.00002 0.00000 -0.00005 -0.00005 2.66255 R24 2.30655 -0.00003 0.00000 -0.00001 -0.00001 2.30654 R25 2.66262 -0.00003 0.00000 -0.00009 -0.00009 2.66254 A1 2.06330 -0.00001 0.00000 -0.00006 -0.00006 2.06324 A2 2.10713 0.00000 0.00000 0.00004 0.00004 2.10717 A3 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A4 1.68874 -0.00001 0.00000 -0.00008 -0.00008 1.68866 A5 2.09388 0.00001 0.00000 0.00005 0.00005 2.09393 A6 2.09289 -0.00001 0.00000 0.00010 0.00010 2.09299 A7 1.71114 -0.00001 0.00000 -0.00007 -0.00007 1.71107 A8 1.65511 0.00001 0.00000 0.00015 0.00015 1.65526 A9 2.02922 0.00000 0.00000 -0.00015 -0.00015 2.02907 A10 1.68859 0.00000 0.00000 0.00006 0.00006 1.68865 A11 2.09394 -0.00001 0.00000 -0.00004 -0.00004 2.09390 A12 2.09313 0.00000 0.00000 -0.00012 -0.00012 2.09301 A13 1.71125 0.00000 0.00000 -0.00011 -0.00011 1.71114 A14 1.65511 0.00001 0.00000 0.00010 0.00010 1.65521 A15 2.02892 0.00001 0.00000 0.00015 0.00015 2.02907 A16 2.06323 0.00002 0.00000 0.00004 0.00004 2.06327 A17 2.10017 -0.00001 0.00000 -0.00005 -0.00005 2.10012 A18 2.10715 -0.00001 0.00000 0.00000 0.00000 2.10715 A19 1.54680 0.00000 0.00000 -0.00002 -0.00001 1.54678 A20 1.87776 -0.00001 0.00000 -0.00019 -0.00019 1.87757 A21 1.74511 0.00002 0.00000 0.00055 0.00055 1.74566 A22 2.20176 0.00000 0.00000 -0.00007 -0.00007 2.20168 A23 2.10329 0.00001 0.00000 0.00003 0.00003 2.10332 A24 1.86756 -0.00002 0.00000 -0.00010 -0.00010 1.86746 A25 1.87744 0.00000 0.00000 0.00013 0.00013 1.87757 A26 1.54667 0.00000 0.00000 0.00001 0.00001 1.54668 A27 1.74619 0.00001 0.00000 -0.00044 -0.00044 1.74575 A28 2.20171 0.00001 0.00000 0.00000 0.00000 2.20171 A29 1.86748 -0.00001 0.00000 0.00000 0.00000 1.86748 A30 2.10315 0.00001 0.00000 0.00013 0.00013 2.10328 A31 1.92119 0.00000 0.00000 0.00011 0.00011 1.92130 A32 1.87558 -0.00001 0.00000 -0.00010 -0.00010 1.87548 A33 1.98199 0.00001 0.00000 -0.00001 -0.00001 1.98197 A34 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A35 1.91882 0.00000 0.00000 0.00005 0.00005 1.91887 A36 1.90387 -0.00001 0.00000 -0.00006 -0.00006 1.90381 A37 1.98203 -0.00002 0.00000 -0.00003 -0.00003 1.98200 A38 1.92129 0.00001 0.00000 -0.00002 -0.00002 1.92127 A39 1.87547 0.00000 0.00000 0.00003 0.00003 1.87549 A40 1.91881 0.00001 0.00000 0.00006 0.00006 1.91888 A41 1.90380 0.00000 0.00000 0.00000 0.00000 1.90380 A42 1.85774 0.00000 0.00000 -0.00003 -0.00003 1.85771 A43 2.35203 0.00001 0.00000 0.00000 0.00000 2.35203 A44 1.90267 0.00001 0.00000 0.00005 0.00005 1.90272 A45 2.02845 -0.00002 0.00000 -0.00006 -0.00006 2.02839 A46 2.35201 0.00001 0.00000 0.00004 0.00004 2.35204 A47 1.90267 0.00002 0.00000 0.00005 0.00005 1.90273 A48 2.02847 -0.00002 0.00000 -0.00009 -0.00009 2.02838 A49 1.88435 0.00000 0.00000 -0.00001 -0.00001 1.88434 D1 -1.14974 -0.00001 0.00000 -0.00015 -0.00015 -1.14988 D2 -2.95357 0.00000 0.00000 -0.00003 -0.00003 -2.95360 D3 0.58784 0.00000 0.00000 0.00001 0.00001 0.58785 D4 1.82224 -0.00001 0.00000 -0.00018 -0.00018 1.82206 D5 0.01840 0.00000 0.00000 -0.00006 -0.00006 0.01834 D6 -2.72337 0.00001 0.00000 -0.00002 -0.00002 -2.72339 D7 0.00035 0.00000 0.00000 -0.00030 -0.00030 0.00005 D8 2.97310 0.00000 0.00000 -0.00038 -0.00038 2.97273 D9 -2.97233 0.00000 0.00000 -0.00028 -0.00028 -2.97260 D10 0.00042 0.00000 0.00000 -0.00035 -0.00035 0.00008 D11 -3.05150 0.00000 0.00000 0.00084 0.00084 -3.05067 D12 1.00304 -0.00001 0.00000 0.00097 0.00097 1.00400 D13 -0.94388 0.00001 0.00000 0.00091 0.00091 -0.94297 D14 -0.92825 0.00000 0.00000 0.00086 0.00086 -0.92740 D15 3.12629 0.00000 0.00000 0.00098 0.00098 3.12727 D16 1.17937 0.00001 0.00000 0.00093 0.00093 1.18030 D17 1.12106 0.00000 0.00000 0.00072 0.00072 1.12178 D18 -1.10759 0.00000 0.00000 0.00085 0.00085 -1.10674 D19 -3.05450 0.00001 0.00000 0.00080 0.00080 -3.05371 D20 -0.56316 0.00001 0.00000 0.00080 0.00080 -0.56237 D21 -2.72301 0.00000 0.00000 0.00076 0.00076 -2.72225 D22 1.54395 0.00000 0.00000 0.00079 0.00079 1.54473 D23 1.19357 0.00001 0.00000 0.00082 0.00082 1.19439 D24 -0.96628 0.00000 0.00000 0.00078 0.00078 -0.96550 D25 -2.98251 0.00000 0.00000 0.00081 0.00081 -2.98170 D26 2.96394 0.00001 0.00000 0.00079 0.00079 2.96472 D27 0.80409 0.00000 0.00000 0.00075 0.00075 0.80484 D28 -1.21214 0.00000 0.00000 0.00078 0.00078 -1.21136 D29 1.14985 0.00001 0.00000 -0.00006 -0.00006 1.14979 D30 -1.82220 0.00000 0.00000 0.00002 0.00002 -1.82218 D31 2.95374 0.00000 0.00000 -0.00017 -0.00017 2.95357 D32 -0.01831 0.00000 0.00000 -0.00009 -0.00009 -0.01840 D33 -0.58769 0.00000 0.00000 -0.00017 -0.00017 -0.58787 D34 2.72344 0.00000 0.00000 -0.00010 -0.00010 2.72335 D35 -1.00493 0.00000 0.00000 0.00091 0.00091 -1.00402 D36 3.04977 0.00000 0.00000 0.00088 0.00088 3.05065 D37 0.94222 -0.00001 0.00000 0.00078 0.00078 0.94300 D38 -3.12824 0.00001 0.00000 0.00096 0.00096 -3.12728 D39 0.92646 0.00000 0.00000 0.00093 0.00093 0.92739 D40 -1.18108 0.00000 0.00000 0.00083 0.00083 -1.18025 D41 1.10591 0.00000 0.00000 0.00081 0.00081 1.10673 D42 -1.12257 0.00000 0.00000 0.00078 0.00078 -1.12179 D43 3.05307 -0.00001 0.00000 0.00068 0.00068 3.05375 D44 2.72098 0.00001 0.00000 0.00110 0.00110 2.72208 D45 -1.54601 0.00001 0.00000 0.00112 0.00112 -1.54489 D46 0.56124 0.00000 0.00000 0.00096 0.00096 0.56220 D47 0.96438 0.00000 0.00000 0.00100 0.00100 0.96538 D48 2.98057 0.00000 0.00000 0.00102 0.00102 2.98159 D49 -1.19537 0.00000 0.00000 0.00087 0.00087 -1.19450 D50 -0.80606 0.00000 0.00000 0.00106 0.00106 -0.80501 D51 1.21013 0.00000 0.00000 0.00107 0.00107 1.21121 D52 -2.96581 0.00000 0.00000 0.00092 0.00092 -2.96489 D53 0.00110 -0.00001 0.00000 -0.00107 -0.00107 0.00002 D54 1.77321 -0.00001 0.00000 -0.00095 -0.00095 1.77226 D55 -1.86204 -0.00001 0.00000 -0.00063 -0.00063 -1.86267 D56 -1.77147 0.00000 0.00000 -0.00086 -0.00086 -1.77234 D57 0.00064 0.00000 0.00000 -0.00074 -0.00074 -0.00010 D58 2.64858 0.00000 0.00000 -0.00042 -0.00042 2.64816 D59 1.86319 0.00000 0.00000 -0.00058 -0.00058 1.86261 D60 -2.64788 0.00000 0.00000 -0.00045 -0.00045 -2.64834 D61 0.00005 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D62 -1.20241 -0.00001 0.00000 -0.00007 -0.00007 -1.20248 D63 1.94921 -0.00001 0.00000 0.00004 0.00004 1.94925 D64 0.44395 0.00000 0.00000 0.00025 0.00026 0.44420 D65 -2.68762 0.00000 0.00000 0.00036 0.00036 -2.68726 D66 3.12591 0.00000 0.00000 -0.00004 -0.00004 3.12586 D67 -0.00565 0.00000 0.00000 0.00006 0.00006 -0.00559 D68 1.20247 0.00000 0.00000 0.00015 0.00015 1.20262 D69 -1.94935 0.00000 0.00000 0.00020 0.00020 -1.94915 D70 -3.12580 0.00000 0.00000 0.00012 0.00012 -3.12568 D71 0.00556 0.00000 0.00000 0.00017 0.00017 0.00573 D72 -0.44435 0.00000 0.00000 0.00037 0.00037 -0.44398 D73 2.68701 0.00000 0.00000 0.00043 0.00043 2.68744 D74 0.00131 0.00000 0.00000 -0.00119 -0.00119 0.00012 D75 2.16250 0.00000 0.00000 -0.00120 -0.00120 2.16130 D76 -2.08977 0.00001 0.00000 -0.00120 -0.00120 -2.09097 D77 -2.15972 -0.00001 0.00000 -0.00137 -0.00137 -2.16109 D78 0.00147 0.00000 0.00000 -0.00137 -0.00137 0.00010 D79 2.03238 0.00000 0.00000 -0.00138 -0.00138 2.03101 D80 2.09255 0.00000 0.00000 -0.00137 -0.00137 2.09118 D81 -2.02944 0.00000 0.00000 -0.00137 -0.00137 -2.03081 D82 0.00147 0.00000 0.00000 -0.00138 -0.00138 0.00010 D83 0.00914 0.00000 0.00000 0.00005 0.00005 0.00918 D84 -3.12452 0.00000 0.00000 0.00013 0.00013 -3.12439 D85 -0.00910 0.00000 0.00000 -0.00013 -0.00013 -0.00924 D86 3.12439 0.00000 0.00000 -0.00009 -0.00009 3.12430 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002837 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-6.878830D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032015 0.756291 -0.187596 2 6 0 -0.710565 0.549756 0.201957 3 6 0 -1.653715 3.094806 0.161191 4 6 0 -2.517477 2.066305 -0.208546 5 1 0 -2.625338 -0.063281 -0.620798 6 1 0 -3.497033 2.288877 -0.658351 7 6 0 0.209424 1.560266 -1.473790 8 1 0 1.184392 1.240008 -1.097787 9 6 0 -0.279962 2.880844 -1.494978 10 1 0 0.246952 3.769462 -1.138303 11 1 0 -1.941612 4.144738 -0.011926 12 1 0 -0.243049 -0.438631 0.061479 13 6 0 -0.622533 2.858342 1.211155 14 1 0 0.228063 3.579820 1.085391 15 1 0 -1.094211 3.092170 2.206634 16 6 0 -0.093448 1.430419 1.234078 17 1 0 1.023163 1.433984 1.119941 18 1 0 -0.309451 0.973937 2.240606 19 6 0 -0.440918 0.836827 -2.601401 20 6 0 -1.232742 2.973816 -2.635745 21 8 0 -1.917636 3.864197 -3.113164 22 8 0 -0.375509 -0.297920 -3.046213 23 8 0 -1.308783 1.719923 -3.273804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393068 0.000000 3 C 2.394455 2.714493 0.000000 4 C 1.397228 2.394444 1.393056 0.000000 5 H 1.100634 2.172348 3.395450 2.171802 0.000000 6 H 2.171798 3.395449 2.172325 1.100633 2.508767 7 C 2.706421 2.162322 2.915350 3.048427 3.376296 8 H 3.377529 2.399301 3.616649 3.895811 4.054642 9 C 3.048386 2.915300 2.162377 2.706446 3.864305 10 H 3.895732 3.616578 2.399245 3.377463 4.817445 11 H 3.394201 3.805932 1.102366 2.165679 4.306464 12 H 2.165704 1.102367 3.805929 3.394206 2.506330 13 C 2.891670 2.521071 1.490528 2.496734 3.987877 14 H 3.834157 3.292836 2.151853 3.391606 4.932055 15 H 3.473924 3.260335 2.120587 2.985160 4.505064 16 C 2.496727 1.490528 2.521052 2.891614 3.475942 17 H 3.391612 2.151829 3.292902 3.834167 4.310863 18 H 2.985090 2.120593 3.260230 3.473758 3.824499 19 C 2.892149 2.830889 3.768456 3.398450 3.082965 20 C 3.398483 3.768459 2.831027 2.892303 3.901704 21 O 4.269790 4.840719 3.373873 3.468290 4.705084 22 O 3.468006 3.373637 4.840645 4.269653 3.316538 23 O 3.313054 3.715921 3.715976 3.313115 3.457105 6 7 8 9 10 6 H 0.000000 7 C 3.864407 0.000000 8 H 4.817569 1.092934 0.000000 9 C 3.376376 1.408501 2.234823 0.000000 10 H 4.054616 2.234839 2.697882 1.092931 0.000000 11 H 2.506277 3.666537 4.403231 2.560849 2.489852 12 H 4.306491 2.560736 2.489842 3.666447 4.403137 13 C 3.475930 3.096139 3.348909 2.727823 2.665726 14 H 4.310860 3.260115 3.339993 2.721206 2.231846 15 H 3.824523 4.194248 4.420603 3.795997 3.666885 16 C 3.987810 2.727845 2.665845 3.096170 3.348908 17 H 4.932072 2.721315 2.232026 3.260267 3.340153 18 H 4.504853 3.796017 3.667046 4.194252 4.420585 19 C 3.901760 1.489233 2.250565 2.329824 3.348756 20 C 3.083220 2.329830 3.348722 1.489222 2.250529 21 O 3.316962 3.538366 4.535492 2.503494 2.931636 22 O 4.705031 2.503501 2.931702 3.538361 4.535545 23 O 3.457274 2.360190 3.343843 2.360176 3.343843 11 12 13 14 15 11 H 0.000000 12 H 4.888535 0.000000 13 C 2.211495 3.512234 0.000000 14 H 2.496142 4.173523 1.122436 0.000000 15 H 2.597691 4.218142 1.126115 1.800943 0.000000 16 C 3.512231 2.211496 1.522965 2.178395 2.169979 17 H 4.173631 2.496062 2.178401 2.288665 2.900647 18 H 4.218036 2.597759 2.169971 2.900701 2.259184 19 C 4.460912 2.959201 4.319153 4.643703 5.350753 20 C 2.959389 4.460864 3.896707 4.043272 4.845806 21 O 3.113993 5.603296 4.624799 4.723638 5.438226 22 O 5.603283 3.113695 5.305487 5.698361 6.292984 23 O 4.113399 4.113302 4.677798 4.982339 5.653699 16 17 18 19 20 16 C 0.000000 17 H 1.122435 0.000000 18 H 1.126113 1.800942 0.000000 19 C 3.896663 4.043330 4.845731 0.000000 20 C 4.319213 4.643853 5.350774 2.279229 0.000000 21 O 5.305606 5.698545 6.293069 3.406988 1.220568 22 O 4.624674 4.723624 5.438055 1.220568 3.406991 23 O 4.677805 4.982442 5.653661 1.408962 1.408953 21 22 23 21 O 0.000000 22 O 4.439128 0.000000 23 O 2.234820 2.234835 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 0.846096 -0.698663 1.436024 2 6 0 1.303440 -1.357227 0.296828 3 6 0 1.303436 1.357266 0.296983 4 6 0 0.846128 0.698566 1.436101 5 1 0 0.348936 -1.254468 2.245535 6 1 0 0.349053 1.254299 2.245713 7 6 0 -0.277295 -0.704206 -1.026226 8 1 0 0.142232 -1.348827 -1.802735 9 6 0 -0.277334 0.704294 -1.026145 10 1 0 0.142223 1.349056 -1.802515 11 1 0 1.153359 2.444294 0.191832 12 1 0 1.153361 -2.444240 0.191507 13 6 0 2.401710 0.761558 -0.515791 14 1 0 2.352445 1.144410 -1.569764 15 1 0 3.376287 1.129702 -0.088234 16 6 0 2.401759 -0.761406 -0.515801 17 1 0 2.352622 -1.144255 -1.569781 18 1 0 3.376321 -1.129482 -0.088155 19 6 0 -1.466917 -1.139638 -0.243273 20 6 0 -1.467029 1.139591 -0.243249 21 8 0 -1.949619 2.219511 0.057858 22 8 0 -1.949345 -2.219617 0.057885 23 8 0 -2.154886 -0.000057 0.218492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578050 0.8581007 0.6509572 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6228089202 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515048004532E-01 A.U. after 10 cycles Convg = 0.6119D-08 -V/T = 0.9989 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 0.000003572 -0.000002077 -0.000006065 2 6 -0.000000572 -0.000001852 -0.000004896 3 6 0.000003798 0.000005730 -0.000001336 4 6 -0.000007696 -0.000002896 -0.000009935 5 1 0.000000736 0.000000026 0.000004804 6 1 -0.000000198 0.000000064 0.000001607 7 6 -0.000009446 -0.000006152 0.000011099 8 1 -0.000003068 -0.000000125 -0.000002367 9 6 -0.000005854 0.000006948 0.000012702 10 1 0.000003683 -0.000001262 -0.000003802 11 1 0.000001770 0.000000518 -0.000001577 12 1 -0.000001652 0.000000248 -0.000000100 13 6 0.000006905 0.000001287 -0.000000952 14 1 -0.000003119 0.000000520 0.000001664 15 1 -0.000000026 -0.000002073 -0.000000186 16 6 0.000010811 0.000001955 -0.000000461 17 1 -0.000000974 -0.000000131 0.000002348 18 1 -0.000001859 -0.000000109 0.000000208 19 6 0.000004925 0.000001023 -0.000001692 20 6 -0.000000903 0.000003480 0.000000469 21 8 -0.000001847 0.000003097 0.000001024 22 8 0.000000530 0.000000332 -0.000000063 23 8 0.000000485 -0.000008550 -0.000002494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012702 RMS 0.000004178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009772 RMS 0.000001956 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 13 17 18 22 23 24 25 26 28 32 34 35 36 37 38 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 --- -0.08813 0.00098 0.00417 0.00750 0.00997 Eigenvalues --- 0.01019 0.01247 0.01307 0.01647 0.02047 Eigenvalues --- 0.02209 0.02655 0.02758 0.02864 0.03040 Eigenvalues --- 0.03475 0.03517 0.03543 0.03698 0.03791 Eigenvalues --- 0.03872 0.03942 0.04457 0.04514 0.05372 Eigenvalues --- 0.05953 0.06153 0.06530 0.06910 0.07331 Eigenvalues --- 0.08257 0.09569 0.09720 0.10163 0.10813 Eigenvalues --- 0.11689 0.13518 0.15191 0.16197 0.20184 Eigenvalues --- 0.27730 0.28920 0.30904 0.32521 0.34080 Eigenvalues --- 0.35684 0.37599 0.39087 0.39457 0.39888 Eigenvalues --- 0.40090 0.40158 0.40414 0.40662 0.40799 Eigenvalues --- 0.43590 0.44847 0.45626 0.48278 0.51631 Eigenvalues --- 0.68561 0.96079 0.96860 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D34 1 0.61900 0.58930 -0.13263 -0.12354 0.12318 R7 D6 D33 D46 D73 1 -0.11512 -0.11167 0.11033 -0.10723 0.10131 RFO step: Lambda0=2.056176236D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007398 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 2.63252 0.00000 0.00000 -0.00002 -0.00002 2.63249 R2 2.64038 0.00000 0.00000 0.00002 0.00002 2.64040 R3 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R4 4.08620 -0.00001 0.00000 0.00014 0.00014 4.08633 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81669 0.00001 0.00000 0.00000 0.00000 2.81669 R7 2.63250 0.00001 0.00000 0.00000 0.00000 2.63250 R8 4.08630 -0.00001 0.00000 0.00002 0.00002 4.08632 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R11 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R13 2.66168 0.00000 0.00000 -0.00002 -0.00002 2.66166 R14 2.81424 0.00000 0.00000 -0.00001 -0.00001 2.81424 R15 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R16 2.81422 0.00000 0.00000 0.00001 0.00001 2.81424 R17 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R18 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R20 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.66254 0.00001 0.00000 0.00002 0.00002 2.66256 A1 2.06324 0.00000 0.00000 0.00003 0.00003 2.06327 A2 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A3 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10012 A4 1.68866 0.00000 0.00000 -0.00005 -0.00005 1.68861 A5 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09391 A6 2.09299 0.00000 0.00000 0.00004 0.00004 2.09302 A7 1.71107 0.00000 0.00000 0.00004 0.00004 1.71111 A8 1.65526 0.00000 0.00000 -0.00007 -0.00007 1.65519 A9 2.02907 0.00000 0.00000 0.00001 0.00001 2.02908 A10 1.68865 0.00000 0.00000 -0.00002 -0.00002 1.68863 A11 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A12 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A13 1.71114 0.00000 0.00000 -0.00004 -0.00004 1.71110 A14 1.65521 0.00000 0.00000 0.00001 0.00001 1.65522 A15 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A16 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A17 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A18 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A19 1.54678 0.00000 0.00000 -0.00007 -0.00007 1.54671 A20 1.87757 0.00000 0.00000 0.00001 0.00001 1.87758 A21 1.74566 0.00000 0.00000 0.00005 0.00005 1.74571 A22 2.20168 0.00000 0.00000 0.00003 0.00003 2.20171 A23 2.10332 0.00000 0.00000 -0.00004 -0.00004 2.10328 A24 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A25 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A26 1.54668 0.00000 0.00000 0.00004 0.00004 1.54671 A27 1.74575 0.00000 0.00000 -0.00005 -0.00005 1.74570 A28 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20171 A29 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86747 A30 2.10328 0.00000 0.00000 0.00002 0.00002 2.10330 A31 1.92130 0.00000 0.00000 0.00001 0.00001 1.92131 A32 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 A33 1.98197 0.00000 0.00000 0.00001 0.00001 1.98199 A34 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A35 1.91887 0.00000 0.00000 0.00002 0.00002 1.91889 A36 1.90381 0.00000 0.00000 -0.00003 -0.00003 1.90378 A37 1.98200 0.00000 0.00000 0.00000 0.00000 1.98200 A38 1.92127 0.00000 0.00000 0.00002 0.00002 1.92129 A39 1.87549 0.00000 0.00000 -0.00001 -0.00001 1.87548 A40 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A41 1.90380 0.00000 0.00000 -0.00001 -0.00001 1.90379 A42 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85770 A43 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A44 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A45 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 A46 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A47 1.90273 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A49 1.88434 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -1.14988 0.00000 0.00000 0.00004 0.00004 -1.14984 D2 -2.95360 0.00000 0.00000 0.00003 0.00003 -2.95357 D3 0.58785 0.00000 0.00000 -0.00007 -0.00007 0.58778 D4 1.82206 0.00000 0.00000 0.00008 0.00008 1.82214 D5 0.01834 0.00000 0.00000 0.00007 0.00007 0.01841 D6 -2.72339 0.00000 0.00000 -0.00003 -0.00003 -2.72342 D7 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D8 2.97273 0.00000 0.00000 -0.00004 -0.00004 2.97269 D9 -2.97260 0.00000 0.00000 -0.00010 -0.00010 -2.97271 D10 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D11 -3.05067 0.00000 0.00000 0.00006 0.00006 -3.05061 D12 1.00400 0.00000 0.00000 0.00005 0.00005 1.00405 D13 -0.94297 0.00000 0.00000 0.00001 0.00001 -0.94296 D14 -0.92740 0.00000 0.00000 0.00004 0.00004 -0.92735 D15 3.12727 0.00000 0.00000 0.00003 0.00003 3.12730 D16 1.18030 0.00000 0.00000 -0.00001 -0.00001 1.18029 D17 1.12178 0.00000 0.00000 0.00004 0.00004 1.12183 D18 -1.10674 0.00000 0.00000 0.00003 0.00003 -1.10670 D19 -3.05371 0.00000 0.00000 -0.00001 -0.00001 -3.05371 D20 -0.56237 0.00000 0.00000 0.00020 0.00020 -0.56216 D21 -2.72225 0.00000 0.00000 0.00018 0.00018 -2.72207 D22 1.54473 0.00000 0.00000 0.00019 0.00019 1.54492 D23 1.19439 0.00000 0.00000 0.00011 0.00011 1.19450 D24 -0.96550 0.00000 0.00000 0.00009 0.00009 -0.96541 D25 -2.98170 0.00000 0.00000 0.00009 0.00009 -2.98161 D26 2.96472 0.00000 0.00000 0.00012 0.00012 2.96485 D27 0.80484 0.00000 0.00000 0.00010 0.00010 0.80494 D28 -1.21136 0.00000 0.00000 0.00010 0.00010 -1.21126 D29 1.14979 0.00000 0.00000 0.00007 0.00007 1.14986 D30 -1.82218 0.00000 0.00000 0.00004 0.00004 -1.82213 D31 2.95357 0.00000 0.00000 0.00002 0.00002 2.95359 D32 -0.01840 0.00000 0.00000 -0.00001 -0.00001 -0.01840 D33 -0.58787 0.00000 0.00000 0.00007 0.00007 -0.58780 D34 2.72335 0.00000 0.00000 0.00004 0.00004 2.72339 D35 -1.00402 0.00000 0.00000 0.00004 0.00004 -1.00398 D36 3.05065 0.00000 0.00000 0.00003 0.00003 3.05068 D37 0.94300 0.00000 0.00000 0.00001 0.00001 0.94302 D38 -3.12728 0.00000 0.00000 0.00003 0.00003 -3.12725 D39 0.92739 0.00000 0.00000 0.00003 0.00003 0.92742 D40 -1.18025 0.00000 0.00000 0.00001 0.00001 -1.18025 D41 1.10673 0.00000 0.00000 0.00004 0.00004 1.10677 D42 -1.12179 0.00000 0.00000 0.00003 0.00003 -1.12176 D43 3.05375 0.00000 0.00000 0.00001 0.00001 3.05376 D44 2.72208 0.00000 0.00000 0.00012 0.00012 2.72221 D45 -1.54489 0.00000 0.00000 0.00012 0.00012 -1.54477 D46 0.56220 0.00000 0.00000 0.00008 0.00008 0.56228 D47 0.96538 0.00000 0.00000 0.00014 0.00014 0.96552 D48 2.98159 0.00000 0.00000 0.00013 0.00013 2.98172 D49 -1.19450 0.00000 0.00000 0.00009 0.00009 -1.19441 D50 -0.80501 0.00000 0.00000 0.00018 0.00018 -0.80483 D51 1.21121 0.00000 0.00000 0.00017 0.00017 1.21137 D52 -2.96489 0.00000 0.00000 0.00013 0.00013 -2.96476 D53 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D54 1.77226 0.00000 0.00000 -0.00002 -0.00002 1.77224 D55 -1.86267 0.00000 0.00000 -0.00001 -0.00001 -1.86267 D56 -1.77234 0.00000 0.00000 0.00000 0.00000 -1.77233 D57 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D58 2.64816 0.00000 0.00000 0.00006 0.00006 2.64822 D59 1.86261 0.00000 0.00000 0.00000 0.00000 1.86261 D60 -2.64834 0.00000 0.00000 0.00004 0.00004 -2.64830 D61 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00003 D62 -1.20248 0.00000 0.00000 -0.00002 -0.00002 -1.20250 D63 1.94925 0.00000 0.00000 -0.00001 -0.00001 1.94924 D64 0.44420 0.00000 0.00000 -0.00008 -0.00008 0.44412 D65 -2.68726 0.00000 0.00000 -0.00007 -0.00007 -2.68732 D66 3.12586 0.00000 0.00000 -0.00005 -0.00005 3.12581 D67 -0.00559 0.00000 0.00000 -0.00004 -0.00004 -0.00563 D68 1.20262 0.00000 0.00000 -0.00006 -0.00006 1.20256 D69 -1.94915 0.00000 0.00000 -0.00003 -0.00003 -1.94918 D70 -3.12568 0.00000 0.00000 -0.00008 -0.00008 -3.12576 D71 0.00573 0.00000 0.00000 -0.00006 -0.00006 0.00568 D72 -0.44398 0.00000 0.00000 -0.00007 -0.00007 -0.44406 D73 2.68744 0.00000 0.00000 -0.00005 -0.00005 2.68738 D74 0.00012 0.00000 0.00000 -0.00019 -0.00019 -0.00008 D75 2.16130 0.00000 0.00000 -0.00016 -0.00016 2.16114 D76 -2.09097 0.00000 0.00000 -0.00018 -0.00018 -2.09115 D77 -2.16109 0.00000 0.00000 -0.00023 -0.00023 -2.16132 D78 0.00010 0.00000 0.00000 -0.00020 -0.00020 -0.00011 D79 2.03101 0.00000 0.00000 -0.00021 -0.00021 2.03079 D80 2.09118 0.00000 0.00000 -0.00023 -0.00023 2.09095 D81 -2.03081 0.00000 0.00000 -0.00020 -0.00020 -2.03102 D82 0.00010 0.00000 0.00000 -0.00021 -0.00021 -0.00012 D83 0.00918 0.00000 0.00000 0.00000 0.00000 0.00919 D84 -3.12439 0.00000 0.00000 0.00001 0.00001 -3.12437 D85 -0.00924 0.00000 0.00000 0.00003 0.00003 -0.00920 D86 3.12430 0.00000 0.00000 0.00005 0.00005 3.12435 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000358 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.572601D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1623 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1624 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4892 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4892 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2206 -DE/DX = 0.0 ! ! R23 R(19,23) 1.409 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2206 -DE/DX = 0.0 ! ! R25 R(20,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.215 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.732 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3284 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7532 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9731 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.9192 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0368 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.8396 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2572 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.7524 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9718 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.9206 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0408 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.8363 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2572 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2167 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3281 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7309 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.624 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5768 -DE/DX = 0.0 ! ! A21 A(2,7,19) 100.0191 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.147 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.5112 -DE/DX = 0.0 ! ! A24 A(9,7,19) 106.9978 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.5769 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.6181 -DE/DX = 0.0 ! ! A27 A(3,9,20) 100.0241 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.1489 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.9987 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.5091 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.0824 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.4572 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5588 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.4389 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.943 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.0801 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5601 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.0806 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.4577 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.9435 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.0795 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.4389 -DE/DX = 0.0 ! ! A43 A(7,19,22) 134.7616 -DE/DX = 0.0 ! ! A44 A(7,19,23) 109.018 -DE/DX = 0.0 ! ! A45 A(22,19,23) 116.2182 -DE/DX = 0.0 ! ! A46 A(9,20,21) 134.762 -DE/DX = 0.0 ! ! A47 A(9,20,23) 109.0181 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.2176 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9646 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.8835 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2286 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.6813 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 104.3961 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.0511 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -156.039 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0027 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3247 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3176 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0044 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.7902 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.525 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.0281 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.1359 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.1794 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 67.6262 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.2734 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.4114 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -174.9646 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.2211 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -155.9734 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.5067 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.4333 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.319 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.8388 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.8662 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1139 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.4059 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.8784 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -104.403 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2273 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.054 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.6824 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 156.0363 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.5262 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.7892 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.0301 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.1799 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.1355 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -67.6236 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.4108 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.2737 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 174.9671 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 155.9639 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.5156 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.2118 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.3122 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.8326 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.44 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1235 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.3969 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.8757 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0013 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.543 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -106.7231 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5474 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0057 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 151.7282 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 106.7197 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -151.7386 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0048 -DE/DX = 0.0 ! ! D62 D(2,7,19,22) -68.8969 -DE/DX = 0.0 ! ! D63 D(2,7,19,23) 111.6838 -DE/DX = 0.0 ! ! D64 D(8,7,19,22) 25.4508 -DE/DX = 0.0 ! ! D65 D(8,7,19,23) -153.9685 -DE/DX = 0.0 ! ! D66 D(9,7,19,22) 179.0988 -DE/DX = 0.0 ! ! D67 D(9,7,19,23) -0.3205 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) 68.9049 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) -111.6781 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) -179.0885 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 0.3285 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) -25.4383 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) 153.9787 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0067 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 123.8336 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.8038 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -123.8214 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0055 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.3681 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.816 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.3571 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0055 -DE/DX = 0.0 ! ! D83 D(7,19,23,20) 0.5263 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) -179.0142 -DE/DX = 0.0 ! ! D85 D(9,20,23,19) -0.5292 -DE/DX = 0.0 ! ! D86 D(21,20,23,19) 179.0094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032015 0.756291 -0.187596 2 6 0 -0.710565 0.549756 0.201957 3 6 0 -1.653715 3.094806 0.161191 4 6 0 -2.517477 2.066305 -0.208546 5 1 0 -2.625338 -0.063281 -0.620798 6 1 0 -3.497033 2.288877 -0.658351 7 6 0 0.209424 1.560266 -1.473790 8 1 0 1.184392 1.240008 -1.097787 9 6 0 -0.279962 2.880844 -1.494978 10 1 0 0.246952 3.769462 -1.138303 11 1 0 -1.941612 4.144738 -0.011926 12 1 0 -0.243049 -0.438631 0.061479 13 6 0 -0.622533 2.858342 1.211155 14 1 0 0.228063 3.579820 1.085391 15 1 0 -1.094211 3.092170 2.206634 16 6 0 -0.093448 1.430419 1.234078 17 1 0 1.023163 1.433984 1.119941 18 1 0 -0.309451 0.973937 2.240606 19 6 0 -0.440918 0.836827 -2.601401 20 6 0 -1.232742 2.973816 -2.635745 21 8 0 -1.917636 3.864197 -3.113164 22 8 0 -0.375509 -0.297920 -3.046213 23 8 0 -1.308783 1.719923 -3.273804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393068 0.000000 3 C 2.394455 2.714493 0.000000 4 C 1.397228 2.394444 1.393056 0.000000 5 H 1.100634 2.172348 3.395450 2.171802 0.000000 6 H 2.171798 3.395449 2.172325 1.100633 2.508767 7 C 2.706421 2.162322 2.915350 3.048427 3.376296 8 H 3.377529 2.399301 3.616649 3.895811 4.054642 9 C 3.048386 2.915300 2.162377 2.706446 3.864305 10 H 3.895732 3.616578 2.399245 3.377463 4.817445 11 H 3.394201 3.805932 1.102366 2.165679 4.306464 12 H 2.165704 1.102367 3.805929 3.394206 2.506330 13 C 2.891670 2.521071 1.490528 2.496734 3.987877 14 H 3.834157 3.292836 2.151853 3.391606 4.932055 15 H 3.473924 3.260335 2.120587 2.985160 4.505064 16 C 2.496727 1.490528 2.521052 2.891614 3.475942 17 H 3.391612 2.151829 3.292902 3.834167 4.310863 18 H 2.985090 2.120593 3.260230 3.473758 3.824499 19 C 2.892149 2.830889 3.768456 3.398450 3.082965 20 C 3.398483 3.768459 2.831027 2.892303 3.901704 21 O 4.269790 4.840719 3.373873 3.468290 4.705084 22 O 3.468006 3.373637 4.840645 4.269653 3.316538 23 O 3.313054 3.715921 3.715976 3.313115 3.457105 6 7 8 9 10 6 H 0.000000 7 C 3.864407 0.000000 8 H 4.817569 1.092934 0.000000 9 C 3.376376 1.408501 2.234823 0.000000 10 H 4.054616 2.234839 2.697882 1.092931 0.000000 11 H 2.506277 3.666537 4.403231 2.560849 2.489852 12 H 4.306491 2.560736 2.489842 3.666447 4.403137 13 C 3.475930 3.096139 3.348909 2.727823 2.665726 14 H 4.310860 3.260115 3.339993 2.721206 2.231846 15 H 3.824523 4.194248 4.420603 3.795997 3.666885 16 C 3.987810 2.727845 2.665845 3.096170 3.348908 17 H 4.932072 2.721315 2.232026 3.260267 3.340153 18 H 4.504853 3.796017 3.667046 4.194252 4.420585 19 C 3.901760 1.489233 2.250565 2.329824 3.348756 20 C 3.083220 2.329830 3.348722 1.489222 2.250529 21 O 3.316962 3.538366 4.535492 2.503494 2.931636 22 O 4.705031 2.503501 2.931702 3.538361 4.535545 23 O 3.457274 2.360190 3.343843 2.360176 3.343843 11 12 13 14 15 11 H 0.000000 12 H 4.888535 0.000000 13 C 2.211495 3.512234 0.000000 14 H 2.496142 4.173523 1.122436 0.000000 15 H 2.597691 4.218142 1.126115 1.800943 0.000000 16 C 3.512231 2.211496 1.522965 2.178395 2.169979 17 H 4.173631 2.496062 2.178401 2.288665 2.900647 18 H 4.218036 2.597759 2.169971 2.900701 2.259184 19 C 4.460912 2.959201 4.319153 4.643703 5.350753 20 C 2.959389 4.460864 3.896707 4.043272 4.845806 21 O 3.113993 5.603296 4.624799 4.723638 5.438226 22 O 5.603283 3.113695 5.305487 5.698361 6.292984 23 O 4.113399 4.113302 4.677798 4.982339 5.653699 16 17 18 19 20 16 C 0.000000 17 H 1.122435 0.000000 18 H 1.126113 1.800942 0.000000 19 C 3.896663 4.043330 4.845731 0.000000 20 C 4.319213 4.643853 5.350774 2.279229 0.000000 21 O 5.305606 5.698545 6.293069 3.406988 1.220568 22 O 4.624674 4.723624 5.438055 1.220568 3.406991 23 O 4.677805 4.982442 5.653661 1.408962 1.408953 21 22 23 21 O 0.000000 22 O 4.439128 0.000000 23 O 2.234820 2.234835 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 0.846096 -0.698663 1.436024 2 6 0 1.303440 -1.357227 0.296828 3 6 0 1.303436 1.357266 0.296983 4 6 0 0.846128 0.698566 1.436101 5 1 0 0.348936 -1.254468 2.245535 6 1 0 0.349053 1.254299 2.245713 7 6 0 -0.277295 -0.704206 -1.026226 8 1 0 0.142232 -1.348827 -1.802735 9 6 0 -0.277334 0.704294 -1.026145 10 1 0 0.142223 1.349056 -1.802515 11 1 0 1.153359 2.444294 0.191832 12 1 0 1.153361 -2.444240 0.191507 13 6 0 2.401710 0.761558 -0.515791 14 1 0 2.352445 1.144410 -1.569764 15 1 0 3.376287 1.129702 -0.088234 16 6 0 2.401759 -0.761406 -0.515801 17 1 0 2.352622 -1.144255 -1.569781 18 1 0 3.376321 -1.129482 -0.088155 19 6 0 -1.466917 -1.139638 -0.243273 20 6 0 -1.467029 1.139591 -0.243249 21 8 0 -1.949619 2.219511 0.057858 22 8 0 -1.949345 -2.219617 0.057885 23 8 0 -2.154886 -0.000057 0.218492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578050 0.8581007 0.6509572 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150352 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083414 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083407 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150356 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847282 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847288 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826732 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206910 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826735 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861278 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861275 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140040 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909899 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900618 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140043 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900618 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678885 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678884 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265268 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265268 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258664 Mulliken atomic charges: 1 1 C -0.150352 2 C -0.083414 3 C -0.083407 4 C -0.150356 5 H 0.152718 6 H 0.152712 7 C -0.206885 8 H 0.173268 9 C -0.206910 10 H 0.173265 11 H 0.138722 12 H 0.138725 13 C -0.140040 14 H 0.090101 15 H 0.099382 16 C -0.140043 17 H 0.090100 18 H 0.099382 19 C 0.321115 20 C 0.321116 21 O -0.265268 22 O -0.265268 23 O -0.258664 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002366 2 C 0.055312 3 C 0.055314 4 C 0.002356 7 C -0.033617 9 C -0.033645 13 C 0.049443 16 C 0.049439 19 C 0.321115 20 C 0.321116 21 O -0.265268 22 O -0.265268 23 O -0.258664 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0002 Z= -1.9278 Tot= 6.1663 N-N= 4.686228089202D+02 E-N=-8.394489888120D+02 KE=-4.711707905928D+01 1|1|UNPC-CHWS-LAP89|FTS|RAM1|ZDO|C10H10O3|XT810|30-Oct-2012|0||# opt=( calcfc,ts,noeigen) freq am1 geom=connectivity||endo_ts_opt||0,1|C,-2.0 320148873,0.7562914915,-0.1875961598|C,-0.7105651498,0.5497562919,0.20 19566296|C,-1.6537145641,3.0948064768,0.1611914471|C,-2.5174766847,2.0 663048484,-0.2085457101|H,-2.6253380653,-0.0632813597,-0.6207981869|H, -3.4970332883,2.2888767853,-0.6583507351|C,0.2094240124,1.5602658776,- 1.4737895226|H,1.1843917283,1.2400082555,-1.097787071|C,-0.2799623213, 2.8808437097,-1.4949781888|H,0.2469515485,3.7694616088,-1.1383029876|H ,-1.9416115341,4.1447380861,-0.0119263813|H,-0.2430493736,-0.438630725 4,0.0614790372|C,-0.6225331507,2.8583418641,1.2111546072|H,0.228063200 2,3.5798201361,1.0853911478|H,-1.0942106657,3.0921702482,2.2066341994| C,-0.0934483132,1.4304185609,1.2340782127|H,1.0231627702,1.4339844021, 1.1199413785|H,-0.3094505771,0.9739371338,2.2406061792|C,-0.4409181088 ,0.8368271281,-2.6014006293|C,-1.2327423842,2.9738158468,-2.6357453633 |O,-1.9176358023,3.8641974227,-3.1131637761|O,-0.3755094521,-0.2979198 926,-3.0462130288|O,-1.3087830468,1.7199227933,-3.273804258||Version=E M64W-G09RevC.01|State=1-A|HF=-0.0515048|RMSD=6.119e-009|RMSF=4.178e-00 6|Dipole=0.8431292,0.3484805,2.2479383|PG=C01 [X(C10H10O3)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 1 minutes 41.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 13:43:03 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\xt810\Desktop\project\endo_ts_opt.chk ----------- endo_ts_opt ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0320148873,0.7562914915,-0.1875961598 C,0,-0.7105651498,0.5497562919,0.2019566296 C,0,-1.6537145641,3.0948064768,0.1611914471 C,0,-2.5174766847,2.0663048484,-0.2085457101 H,0,-2.6253380653,-0.0632813597,-0.6207981869 H,0,-3.4970332883,2.2888767853,-0.6583507351 C,0,0.2094240124,1.5602658776,-1.4737895226 H,0,1.1843917283,1.2400082555,-1.097787071 C,0,-0.2799623213,2.8808437097,-1.4949781888 H,0,0.2469515485,3.7694616088,-1.1383029876 H,0,-1.9416115341,4.1447380861,-0.0119263813 H,0,-0.2430493736,-0.4386307254,0.0614790372 C,0,-0.6225331507,2.8583418641,1.2111546072 H,0,0.2280632002,3.5798201361,1.0853911478 H,0,-1.0942106657,3.0921702482,2.2066341994 C,0,-0.0934483132,1.4304185609,1.2340782127 H,0,1.0231627702,1.4339844021,1.1199413785 H,0,-0.3094505771,0.9739371338,2.2406061792 C,0,-0.4409181088,0.8368271281,-2.6014006293 C,0,-1.2327423842,2.9738158468,-2.6357453633 O,0,-1.9176358023,3.8641974227,-3.1131637761 O,0,-0.3755094521,-0.2979198926,-3.0462130288 O,0,-1.3087830468,1.7199227933,-3.273804258 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1623 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1624 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4085 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4892 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4892 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1224 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1261 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1224 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.409 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.215 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.732 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3284 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 96.7532 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.9731 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.9192 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0368 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.8396 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.2572 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 96.7524 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.9718 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.9206 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0408 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.8363 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.2572 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2167 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3281 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7309 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.624 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.5768 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 100.0191 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.147 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 120.5112 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 106.9978 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.5769 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.6181 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 100.0241 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.1489 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 106.9987 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 120.5091 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.0824 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.4572 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.5588 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.4389 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.943 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.0801 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 113.5601 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.0806 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.4577 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.9435 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.0795 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.4389 calculate D2E/DX2 analytically ! ! A43 A(7,19,22) 134.7616 calculate D2E/DX2 analytically ! ! A44 A(7,19,23) 109.018 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 116.2182 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 134.762 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 109.0181 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 116.2176 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.9646 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.8835 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2286 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.6813 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 104.3961 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.0511 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -156.039 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0027 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3247 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3176 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0044 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.7902 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.525 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -54.0281 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.1359 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.1794 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 67.6262 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.2734 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.4114 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -174.9646 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.2211 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -155.9734 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.5067 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.4333 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.319 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.8388 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.8662 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 46.1139 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.4059 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.8784 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -104.403 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2273 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.054 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.6824 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 156.0363 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.5262 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.7892 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 54.0301 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.1799 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.1355 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -67.6236 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.4108 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.2737 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 174.9671 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 155.9639 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.5156 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.2118 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.3122 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 170.8326 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.44 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -46.1235 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.3969 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.8757 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0013 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.543 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -106.7231 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5474 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0057 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 151.7282 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 106.7197 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -151.7386 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0048 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,22) -68.8969 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,23) 111.6838 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,22) 25.4508 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,23) -153.9685 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,22) 179.0988 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,23) -0.3205 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) 68.9049 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) -111.6781 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) -179.0885 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) 0.3285 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) -25.4383 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) 153.9787 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0067 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 123.8336 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -119.8038 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -123.8214 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0055 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.3681 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 119.816 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.3571 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0055 calculate D2E/DX2 analytically ! ! D83 D(7,19,23,20) 0.5263 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) -179.0142 calculate D2E/DX2 analytically ! ! D85 D(9,20,23,19) -0.5292 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) 179.0094 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032015 0.756291 -0.187596 2 6 0 -0.710565 0.549756 0.201957 3 6 0 -1.653715 3.094806 0.161191 4 6 0 -2.517477 2.066305 -0.208546 5 1 0 -2.625338 -0.063281 -0.620798 6 1 0 -3.497033 2.288877 -0.658351 7 6 0 0.209424 1.560266 -1.473790 8 1 0 1.184392 1.240008 -1.097787 9 6 0 -0.279962 2.880844 -1.494978 10 1 0 0.246952 3.769462 -1.138303 11 1 0 -1.941612 4.144738 -0.011926 12 1 0 -0.243049 -0.438631 0.061479 13 6 0 -0.622533 2.858342 1.211155 14 1 0 0.228063 3.579820 1.085391 15 1 0 -1.094211 3.092170 2.206634 16 6 0 -0.093448 1.430419 1.234078 17 1 0 1.023163 1.433984 1.119941 18 1 0 -0.309451 0.973937 2.240606 19 6 0 -0.440918 0.836827 -2.601401 20 6 0 -1.232742 2.973816 -2.635745 21 8 0 -1.917636 3.864197 -3.113164 22 8 0 -0.375509 -0.297920 -3.046213 23 8 0 -1.308783 1.719923 -3.273804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393068 0.000000 3 C 2.394455 2.714493 0.000000 4 C 1.397228 2.394444 1.393056 0.000000 5 H 1.100634 2.172348 3.395450 2.171802 0.000000 6 H 2.171798 3.395449 2.172325 1.100633 2.508767 7 C 2.706421 2.162322 2.915350 3.048427 3.376296 8 H 3.377529 2.399301 3.616649 3.895811 4.054642 9 C 3.048386 2.915300 2.162377 2.706446 3.864305 10 H 3.895732 3.616578 2.399245 3.377463 4.817445 11 H 3.394201 3.805932 1.102366 2.165679 4.306464 12 H 2.165704 1.102367 3.805929 3.394206 2.506330 13 C 2.891670 2.521071 1.490528 2.496734 3.987877 14 H 3.834157 3.292836 2.151853 3.391606 4.932055 15 H 3.473924 3.260335 2.120587 2.985160 4.505064 16 C 2.496727 1.490528 2.521052 2.891614 3.475942 17 H 3.391612 2.151829 3.292902 3.834167 4.310863 18 H 2.985090 2.120593 3.260230 3.473758 3.824499 19 C 2.892149 2.830889 3.768456 3.398450 3.082965 20 C 3.398483 3.768459 2.831027 2.892303 3.901704 21 O 4.269790 4.840719 3.373873 3.468290 4.705084 22 O 3.468006 3.373637 4.840645 4.269653 3.316538 23 O 3.313054 3.715921 3.715976 3.313115 3.457105 6 7 8 9 10 6 H 0.000000 7 C 3.864407 0.000000 8 H 4.817569 1.092934 0.000000 9 C 3.376376 1.408501 2.234823 0.000000 10 H 4.054616 2.234839 2.697882 1.092931 0.000000 11 H 2.506277 3.666537 4.403231 2.560849 2.489852 12 H 4.306491 2.560736 2.489842 3.666447 4.403137 13 C 3.475930 3.096139 3.348909 2.727823 2.665726 14 H 4.310860 3.260115 3.339993 2.721206 2.231846 15 H 3.824523 4.194248 4.420603 3.795997 3.666885 16 C 3.987810 2.727845 2.665845 3.096170 3.348908 17 H 4.932072 2.721315 2.232026 3.260267 3.340153 18 H 4.504853 3.796017 3.667046 4.194252 4.420585 19 C 3.901760 1.489233 2.250565 2.329824 3.348756 20 C 3.083220 2.329830 3.348722 1.489222 2.250529 21 O 3.316962 3.538366 4.535492 2.503494 2.931636 22 O 4.705031 2.503501 2.931702 3.538361 4.535545 23 O 3.457274 2.360190 3.343843 2.360176 3.343843 11 12 13 14 15 11 H 0.000000 12 H 4.888535 0.000000 13 C 2.211495 3.512234 0.000000 14 H 2.496142 4.173523 1.122436 0.000000 15 H 2.597691 4.218142 1.126115 1.800943 0.000000 16 C 3.512231 2.211496 1.522965 2.178395 2.169979 17 H 4.173631 2.496062 2.178401 2.288665 2.900647 18 H 4.218036 2.597759 2.169971 2.900701 2.259184 19 C 4.460912 2.959201 4.319153 4.643703 5.350753 20 C 2.959389 4.460864 3.896707 4.043272 4.845806 21 O 3.113993 5.603296 4.624799 4.723638 5.438226 22 O 5.603283 3.113695 5.305487 5.698361 6.292984 23 O 4.113399 4.113302 4.677798 4.982339 5.653699 16 17 18 19 20 16 C 0.000000 17 H 1.122435 0.000000 18 H 1.126113 1.800942 0.000000 19 C 3.896663 4.043330 4.845731 0.000000 20 C 4.319213 4.643853 5.350774 2.279229 0.000000 21 O 5.305606 5.698545 6.293069 3.406988 1.220568 22 O 4.624674 4.723624 5.438055 1.220568 3.406991 23 O 4.677805 4.982442 5.653661 1.408962 1.408953 21 22 23 21 O 0.000000 22 O 4.439128 0.000000 23 O 2.234820 2.234835 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 0.846096 -0.698663 1.436024 2 6 0 1.303440 -1.357227 0.296828 3 6 0 1.303436 1.357266 0.296983 4 6 0 0.846128 0.698566 1.436101 5 1 0 0.348936 -1.254468 2.245535 6 1 0 0.349053 1.254299 2.245713 7 6 0 -0.277295 -0.704206 -1.026226 8 1 0 0.142232 -1.348827 -1.802735 9 6 0 -0.277334 0.704294 -1.026145 10 1 0 0.142223 1.349056 -1.802515 11 1 0 1.153359 2.444294 0.191832 12 1 0 1.153361 -2.444240 0.191507 13 6 0 2.401710 0.761558 -0.515791 14 1 0 2.352445 1.144410 -1.569764 15 1 0 3.376287 1.129702 -0.088234 16 6 0 2.401759 -0.761406 -0.515801 17 1 0 2.352622 -1.144255 -1.569781 18 1 0 3.376321 -1.129482 -0.088155 19 6 0 -1.466917 -1.139638 -0.243273 20 6 0 -1.467029 1.139591 -0.243249 21 8 0 -1.949619 2.219511 0.057858 22 8 0 -1.949345 -2.219617 0.057885 23 8 0 -2.154886 -0.000057 0.218492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578050 0.8581007 0.6509572 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6228089202 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\xt810\Desktop\project\endo_ts_opt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515048004539E-01 A.U. after 2 cycles Convg = 0.8428D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150352 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083414 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083407 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150356 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847282 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847288 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826732 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206910 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826735 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861278 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861275 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140040 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909898 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900618 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140043 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900618 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678885 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678884 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265268 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265268 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258664 Mulliken atomic charges: 1 1 C -0.150352 2 C -0.083414 3 C -0.083407 4 C -0.150356 5 H 0.152718 6 H 0.152712 7 C -0.206885 8 H 0.173268 9 C -0.206910 10 H 0.173265 11 H 0.138722 12 H 0.138725 13 C -0.140040 14 H 0.090102 15 H 0.099382 16 C -0.140043 17 H 0.090100 18 H 0.099382 19 C 0.321115 20 C 0.321116 21 O -0.265268 22 O -0.265268 23 O -0.258664 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002366 2 C 0.055311 3 C 0.055314 4 C 0.002356 7 C -0.033617 9 C -0.033645 13 C 0.049443 16 C 0.049439 19 C 0.321115 20 C 0.321116 21 O -0.265268 22 O -0.265268 23 O -0.258664 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188980 2 C -0.066488 3 C -0.066436 4 C -0.189005 5 H 0.147454 6 H 0.147447 7 C -0.150695 8 H 0.116795 9 C -0.150764 10 H 0.116793 11 H 0.098157 12 H 0.098169 13 C -0.041913 14 H 0.036081 15 H 0.050505 16 C -0.041908 17 H 0.036081 18 H 0.050504 19 C 1.114987 20 C 1.115026 21 O -0.711038 22 O -0.711016 23 O -0.809757 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041526 2 C 0.031681 3 C 0.031721 4 C -0.041559 5 H 0.000000 6 H 0.000000 7 C -0.033901 8 H 0.000000 9 C -0.033971 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.044674 14 H 0.000000 15 H 0.000000 16 C 0.044677 17 H 0.000000 18 H 0.000000 19 C 1.114987 20 C 1.115026 21 O -0.711038 22 O -0.711016 23 O -0.809757 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0002 Z= -1.9278 Tot= 6.1663 N-N= 4.686228089202D+02 E-N=-8.394489888225D+02 KE=-4.711707905879D+01 Exact polarizability: 98.591 -0.002 121.592 0.852 0.000 82.628 Approx polarizability: 66.328 -0.002 116.027 0.819 -0.001 72.227 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4893 -1.3991 -1.1974 -0.5264 -0.0104 0.5778 Low frequencies --- 1.1673 62.4293 111.7424 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4893 62.4293 111.7424 Red. masses -- 6.7022 4.3329 6.8010 Frc consts -- 2.5684 0.0099 0.0500 IR Inten -- 71.5301 1.5333 3.4381 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 2 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 3 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 4 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 6 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 7 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 8 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 9 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 10 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 11 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 12 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 13 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 14 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 15 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 16 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 17 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 18 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 19 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 20 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 21 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.21 -0.01 -0.15 22 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 23 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 4 5 6 A A A Frequencies -- 113.6103 166.3712 188.0521 Red. masses -- 7.1829 15.5206 2.2258 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2327 0.9929 0.4170 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 2 6 0.11 0.07 0.06 -0.02 0.00 0.00 -0.09 0.05 -0.03 3 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 0.09 0.05 0.03 4 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 5 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 6 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 7 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 8 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 9 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 10 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 11 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 12 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 13 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 14 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 15 1 -0.07 0.16 0.11 -0.01 0.00 0.04 0.11 -0.24 0.37 16 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 17 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 18 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 19 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 20 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 21 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 23 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 7 8 9 A A A Frequencies -- 221.7896 241.4237 340.3436 Red. masses -- 4.0735 3.2207 3.0427 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6951 0.6169 0.4185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 2 6 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 3 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 4 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 5 1 -0.24 0.00 -0.26 0.23 0.00 0.17 -0.31 0.00 -0.14 6 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 7 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 8 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 9 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 10 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 11 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 12 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 13 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 14 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 15 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.33 16 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 17 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 18 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 0.03 0.00 -0.33 19 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 20 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 21 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 22 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 23 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 10 11 12 A A A Frequencies -- 392.2950 447.5175 492.3768 Red. masses -- 10.8463 7.7055 2.1134 Frc consts -- 0.9835 0.9092 0.3019 IR Inten -- 18.4975 0.2205 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 2 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 3 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 4 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 5 1 0.07 0.00 -0.01 0.11 -0.06 0.02 0.53 -0.06 0.26 6 1 0.07 0.00 -0.01 -0.11 -0.06 -0.02 -0.53 -0.06 -0.26 7 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 8 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 9 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 10 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 11 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 12 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 13 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 14 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 15 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 16 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 17 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 18 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 19 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 20 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 21 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 22 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 23 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 549.6616 583.2047 600.5910 Red. masses -- 6.4139 5.5391 5.4333 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8658 0.8282 0.7993 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 2 6 0.04 0.02 -0.04 0.09 0.06 -0.12 0.05 0.31 0.02 3 6 -0.04 0.02 0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 4 6 -0.01 0.06 0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 5 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 6 1 0.05 0.02 0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 7 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 8 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 9 6 -0.19 0.13 0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 10 1 -0.32 0.33 0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 11 1 0.03 0.02 -0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 12 1 -0.03 0.02 0.02 -0.06 0.06 0.06 0.07 0.30 0.00 13 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 14 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 15 1 -0.08 -0.10 0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 16 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 17 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 18 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 19 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 20 6 -0.23 -0.13 0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 21 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 22 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 23 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 16 17 18 A A A Frequencies -- 677.8549 698.3443 732.3101 Red. masses -- 7.2716 12.1325 5.9008 Frc consts -- 1.9686 3.4861 1.8645 IR Inten -- 6.6293 1.3982 5.9357 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 0.01 2 6 0.03 -0.11 0.02 0.00 0.02 0.00 0.03 0.01 0.02 3 6 0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 4 6 0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 5 1 0.02 0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 6 1 0.02 -0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 7 6 0.05 -0.03 0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 8 1 0.31 0.09 0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 9 6 0.05 0.03 0.11 -0.11 0.03 0.04 0.22 0.17 0.11 10 1 0.31 -0.09 0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 11 1 0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 12 1 0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 13 6 -0.02 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 14 1 -0.03 -0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 15 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 16 6 -0.02 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.02 17 1 -0.03 0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 18 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 19 6 -0.26 -0.04 -0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 20 6 -0.26 0.04 -0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 21 8 0.05 0.06 0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 22 8 0.05 -0.06 0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 23 8 0.13 0.00 0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 773.3517 800.3313 801.8428 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2956 0.9716 62.5082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 2 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 5 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 6 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 7 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 8 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.06 9 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 10 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.06 11 1 0.13 0.05 0.12 0.07 0.05 0.03 0.39 0.08 0.27 12 1 -0.13 0.05 -0.12 0.07 -0.05 0.03 0.39 -0.08 0.27 13 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 14 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 15 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 16 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 17 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 18 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 19 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6924 895.8430 974.0118 Red. masses -- 1.5252 1.1396 1.5955 Frc consts -- 0.6954 0.5388 0.8918 IR Inten -- 1.6584 15.7525 0.1908 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 2 6 0.02 0.08 0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 3 6 -0.02 0.08 -0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 4 6 -0.01 -0.04 -0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 5 1 -0.17 -0.01 -0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 6 1 0.17 -0.01 0.01 0.35 0.05 0.18 0.22 0.05 0.21 7 6 0.01 -0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 8 1 -0.01 -0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 9 6 -0.01 -0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 10 1 0.02 -0.06 0.01 0.35 0.09 0.31 -0.30 -0.15 -0.31 11 1 0.45 0.18 0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 12 1 -0.45 0.18 -0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 13 6 -0.07 -0.02 -0.01 0.02 0.00 0.01 0.07 0.03 0.01 14 1 0.12 -0.02 -0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 15 1 -0.15 -0.02 0.20 0.01 0.11 -0.09 0.12 0.03 -0.14 16 6 0.07 -0.02 0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 17 1 -0.12 -0.02 0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 18 1 0.15 -0.02 -0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 19 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 20 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 21 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 980.7694 982.9129 995.1625 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7837 6.1717 0.0643 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 2 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 3 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 5 1 -0.19 0.01 -0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 6 1 -0.19 -0.01 -0.15 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 7 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 8 1 0.24 -0.18 0.27 0.22 -0.11 0.22 0.33 -0.15 0.31 9 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 10 1 0.24 0.18 0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 11 1 0.38 0.05 0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 12 1 0.38 -0.05 0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 13 6 -0.01 -0.03 0.03 -0.02 0.01 -0.01 0.00 -0.04 0.08 14 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 15 1 -0.07 0.16 -0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 16 6 -0.01 0.03 0.03 0.02 0.00 0.01 0.00 -0.04 -0.08 17 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 18 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 19 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 20 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 21 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7463 1060.4051 1071.3832 Red. masses -- 2.1777 1.6519 1.9842 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7676 2.3179 7.1351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 2 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 3 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 4 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 5 1 -0.09 0.16 0.08 -0.03 0.20 0.17 -0.03 0.02 -0.02 6 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 7 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 8 1 0.05 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 9 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 10 1 0.05 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 11 1 -0.25 0.09 0.45 0.22 0.01 0.08 -0.04 -0.03 -0.04 12 1 -0.25 -0.09 0.45 -0.21 0.01 -0.08 0.04 -0.03 0.04 13 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 14 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 15 1 0.08 0.17 -0.08 0.11 0.07 -0.20 -0.09 0.00 0.15 16 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 17 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 18 1 0.08 -0.17 -0.08 -0.11 0.08 0.20 0.09 0.00 -0.15 19 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 20 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 21 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 22 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 31 32 33 A A A Frequencies -- 1094.0702 1099.5499 1099.7104 Red. masses -- 1.5992 2.3311 1.7801 Frc consts -- 1.1278 1.6605 1.2684 IR Inten -- 5.1849 7.7847 13.9613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 2 6 -0.03 0.00 0.00 0.01 0.00 0.00 0.10 0.08 0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.05 5 1 -0.02 0.03 0.01 0.00 -0.02 -0.01 0.14 -0.34 -0.19 6 1 -0.02 -0.03 0.01 -0.01 0.01 0.00 -0.14 -0.34 0.19 7 6 -0.11 0.03 0.06 0.12 0.01 -0.10 0.04 -0.02 0.01 8 1 0.27 0.55 -0.16 0.42 0.43 -0.29 -0.02 0.12 -0.14 9 6 -0.11 -0.03 0.06 0.12 -0.01 -0.10 -0.04 -0.02 0.00 10 1 0.27 -0.55 -0.16 0.43 -0.42 -0.28 0.01 0.13 0.15 11 1 0.03 0.03 0.16 0.04 0.00 -0.05 0.05 0.11 0.16 12 1 0.03 -0.03 0.16 0.03 0.01 -0.06 -0.05 0.11 -0.16 13 6 0.03 0.03 -0.02 -0.01 -0.02 0.00 0.10 -0.01 -0.02 14 1 0.06 -0.05 -0.05 0.01 -0.04 -0.01 0.08 -0.25 -0.10 15 1 -0.05 0.19 0.01 0.01 -0.03 -0.04 0.23 -0.18 -0.22 16 6 0.03 -0.03 -0.02 -0.02 0.02 0.01 -0.10 -0.01 0.02 17 1 0.06 0.05 -0.05 0.00 0.03 0.00 -0.08 -0.25 0.10 18 1 -0.05 -0.19 0.01 0.00 0.02 -0.03 -0.23 -0.18 0.23 19 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 20 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.02 0.00 21 8 0.02 -0.05 -0.02 -0.04 0.06 0.02 0.00 -0.02 0.00 22 8 0.02 0.05 -0.02 -0.04 -0.06 0.02 0.00 -0.02 0.00 23 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 0.06 0.00 34 35 36 A A A Frequencies -- 1165.4680 1170.7378 1182.0170 Red. masses -- 1.2127 1.1503 1.2224 Frc consts -- 0.9705 0.9289 1.0062 IR Inten -- 1.6764 1.5628 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 3 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 5 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 6 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 7 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 11 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 12 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 13 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 14 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 15 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 16 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 17 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 18 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5476 1204.1046 1208.9446 Red. masses -- 1.4138 1.1485 3.0751 Frc consts -- 1.2026 0.9811 2.6481 IR Inten -- 1.1223 32.8247 234.3151 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 3 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 4 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 6 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 7 6 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 0.02 8 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 9 6 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 -0.02 10 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 11 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 12 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 13 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 14 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 15 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 16 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 17 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 18 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 19 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 20 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 40 41 42 A A A Frequencies -- 1240.4253 1306.5568 1335.6789 Red. masses -- 1.1164 2.8470 1.3215 Frc consts -- 1.0121 2.8635 1.3891 IR Inten -- 2.6932 10.9731 0.0582 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 2 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 0.02 -0.06 3 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 5 1 0.02 -0.04 -0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 6 1 0.02 0.04 -0.03 0.01 0.08 -0.05 0.07 0.39 -0.22 7 6 0.02 0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 8 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 9 6 0.02 -0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 10 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 11 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 12 1 0.17 0.01 -0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 13 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 14 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 15 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 16 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 17 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 18 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 19 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4370 1391.4995 1403.8618 Red. masses -- 1.1132 8.0436 1.4326 Frc consts -- 1.2698 9.1763 1.6635 IR Inten -- 2.6503 207.5939 10.5720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 2 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 3 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 5 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 6 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 7 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 8 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 9 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 10 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 11 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 12 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 13 6 0.03 0.05 -0.02 0.02 -0.01 -0.01 -0.08 0.08 0.05 14 1 -0.44 -0.24 -0.08 -0.14 -0.05 -0.01 0.48 0.12 0.03 15 1 -0.07 -0.25 0.41 -0.02 -0.08 0.13 0.11 0.17 -0.42 16 6 -0.03 0.05 0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 17 1 0.44 -0.24 0.08 -0.16 0.06 -0.02 0.48 -0.12 0.03 18 1 0.07 -0.25 -0.41 -0.02 0.09 0.15 0.11 -0.17 -0.42 19 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 20 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 21 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1408.2442 1441.4116 1480.0157 Red. masses -- 2.1037 2.3167 5.6585 Frc consts -- 2.4580 2.8360 7.3027 IR Inten -- 1.5175 3.1190 98.1902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.05 -0.04 0.04 -0.14 -0.08 2 6 0.03 0.05 -0.01 0.07 0.08 -0.04 -0.15 0.06 0.07 3 6 0.03 -0.05 -0.01 -0.07 0.08 0.04 -0.15 -0.06 0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 0.04 0.14 -0.08 5 1 0.00 0.07 0.03 -0.03 0.24 0.13 0.05 -0.06 -0.01 6 1 0.00 -0.07 0.03 0.03 0.24 -0.13 0.05 0.06 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 0.04 8 1 0.02 0.01 0.00 0.00 0.01 -0.01 -0.43 0.07 0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 0.04 10 1 0.02 -0.01 0.00 0.00 0.01 0.01 -0.43 -0.07 0.01 11 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 0.12 -0.01 0.11 12 1 0.18 0.04 -0.16 -0.01 0.07 0.06 0.12 0.01 0.11 13 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 0.05 0.00 -0.02 14 1 -0.21 -0.37 -0.16 -0.26 0.35 0.10 0.08 -0.10 -0.05 15 1 0.05 -0.34 0.24 -0.17 0.30 0.19 0.13 -0.16 -0.09 16 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 0.05 0.00 -0.02 17 1 -0.21 0.37 -0.16 0.26 0.35 -0.10 0.08 0.10 -0.05 18 1 0.05 0.34 0.24 0.17 0.30 -0.19 0.13 0.16 -0.09 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9683 1672.4961 1695.3538 Red. masses -- 4.5393 9.5411 8.4341 Frc consts -- 6.3838 15.7246 14.2827 IR Inten -- 2.7990 13.5539 18.2371 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.14 0.34 4 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 5 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 6 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 7 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 8 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 9 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 10 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 11 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 12 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 13 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 14 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 15 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 16 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 17 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 18 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3529 2175.7817 2985.5548 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9182 5.7043 IR Inten -- 616.7758 199.8213 0.5077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 8 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 9 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 19 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 20 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 21 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0746 3078.3666 3079.2581 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8567 5.8770 IR Inten -- 11.2896 6.3411 2.0293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 14 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.18 -0.53 15 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 0.17 16 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 17 1 0.00 0.14 0.36 0.04 0.19 0.55 0.04 0.18 0.54 18 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4565 3165.4236 3179.4974 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3608 6.4200 IR Inten -- 49.6662 10.5041 46.0443 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 2 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 3 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 5 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 6 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 11 1 -0.09 0.67 -0.07 -0.10 0.67 -0.07 0.02 -0.16 0.02 12 1 0.10 0.68 0.07 -0.09 -0.67 -0.07 -0.02 -0.16 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8687 3220.1535 3226.9636 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6017 6.6718 IR Inten -- 73.8660 52.8068 86.2485 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 6 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 7 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 8 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.41 0.50 9 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 10 1 -0.01 -0.02 0.02 0.27 0.42 -0.50 -0.27 -0.42 0.50 11 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 12 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.833812103.181032772.44218 X 0.99984 0.00001 -0.01763 Y -0.00001 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25781 0.85810 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.1 (Joules/Mol) 116.08869 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.77 163.46 239.37 270.56 (Kelvin) 319.11 347.35 489.68 564.42 643.88 708.42 790.84 839.10 864.12 975.28 1004.76 1053.63 1112.68 1151.50 1153.67 1265.68 1288.92 1401.38 1411.11 1414.19 1431.82 1523.30 1525.68 1541.48 1574.12 1582.01 1582.24 1676.85 1684.43 1700.66 1728.76 1732.44 1739.40 1784.69 1879.84 1921.74 2001.97 2002.05 2019.84 2026.15 2073.87 2129.41 2222.86 2406.35 2439.23 3020.50 3130.46 4295.54 4327.94 4429.08 4430.36 4552.94 4554.33 4574.58 4589.50 4633.08 4642.88 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340000D-68 -68.468521 -157.654597 Total V=0 0.421676D+17 16.624979 38.280429 Vib (Bot) 0.351598D-82 -82.453954 -189.857245 Vib (Bot) 1 0.330683D+01 0.519412 1.195991 Vib (Bot) 2 0.183221D+01 0.262975 0.605522 Vib (Bot) 3 0.180135D+01 0.255599 0.588537 Vib (Bot) 4 0.121272D+01 0.083762 0.192868 Vib (Bot) 5 0.106503D+01 0.027363 0.063005 Vib (Bot) 6 0.891182D+00 -0.050034 -0.115206 Vib (Bot) 7 0.811658D+00 -0.090627 -0.208677 Vib (Bot) 8 0.545463D+00 -0.263235 -0.606121 Vib (Bot) 9 0.456890D+00 -0.340188 -0.783312 Vib (Bot) 10 0.383968D+00 -0.415705 -0.957196 Vib (Bot) 11 0.336047D+00 -0.473600 -1.090504 Vib (Bot) 12 0.285600D+00 -0.544241 -1.253162 Vib (Bot) 13 0.260445D+00 -0.584284 -1.345363 Vib (Bot) 14 0.248470D+00 -0.604726 -1.392432 Vib (V=0) 0.436060D+03 2.639546 6.077780 Vib (V=0) 1 0.384442D+01 0.584831 1.346623 Vib (V=0) 2 0.239921D+01 0.380068 0.875138 Vib (V=0) 3 0.236946D+01 0.374649 0.862661 Vib (V=0) 4 0.181175D+01 0.258099 0.594295 Vib (V=0) 5 0.167656D+01 0.224419 0.516744 Vib (V=0) 6 0.152186D+01 0.182376 0.419936 Vib (V=0) 7 0.145330D+01 0.162356 0.373839 Vib (V=0) 8 0.123995D+01 0.093405 0.215073 Vib (V=0) 9 0.117731D+01 0.070891 0.163232 Vib (V=0) 10 0.113042D+01 0.053240 0.122591 Vib (V=0) 11 0.110243D+01 0.042353 0.097521 Vib (V=0) 12 0.107582D+01 0.031739 0.073082 Vib (V=0) 13 0.106377D+01 0.026846 0.061815 Vib (V=0) 14 0.105833D+01 0.024623 0.056696 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103542D+07 6.015117 13.850318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003575 -0.000002080 -0.000006063 2 6 -0.000000575 -0.000001853 -0.000004897 3 6 0.000003792 0.000005728 -0.000001332 4 6 -0.000007695 -0.000002890 -0.000009936 5 1 0.000000735 0.000000026 0.000004804 6 1 -0.000000197 0.000000064 0.000001607 7 6 -0.000009444 -0.000006147 0.000011098 8 1 -0.000003068 -0.000000126 -0.000002366 9 6 -0.000005852 0.000006945 0.000012698 10 1 0.000003682 -0.000001263 -0.000003801 11 1 0.000001770 0.000000518 -0.000001577 12 1 -0.000001652 0.000000248 -0.000000100 13 6 0.000006906 0.000001287 -0.000000953 14 1 -0.000003119 0.000000520 0.000001665 15 1 -0.000000027 -0.000002073 -0.000000186 16 6 0.000010811 0.000001955 -0.000000461 17 1 -0.000000974 -0.000000130 0.000002347 18 1 -0.000001858 -0.000000109 0.000000208 19 6 0.000004922 0.000001022 -0.000001694 20 6 -0.000000903 0.000003481 0.000000472 21 8 -0.000001847 0.000003096 0.000001023 22 8 0.000000532 0.000000332 -0.000000060 23 8 0.000000485 -0.000008550 -0.000002495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012698 RMS 0.000004177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009768 RMS 0.000001956 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06637 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02375 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04969 0.05169 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14512 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33625 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36198 Eigenvalues --- 0.37232 0.37826 0.38937 0.39522 0.40345 Eigenvalues --- 0.40586 0.44244 0.49746 0.53868 0.60800 Eigenvalues --- 0.67286 1.17462 1.18356 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D60 D58 1 0.57044 0.57041 -0.14526 -0.13513 0.13512 R2 R1 R7 D3 D33 1 0.12683 -0.12597 -0.12596 -0.11273 0.11272 Angle between quadratic step and forces= 76.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005436 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 2.63252 0.00000 0.00000 -0.00003 -0.00003 2.63249 R2 2.64038 0.00000 0.00000 0.00003 0.00003 2.64040 R3 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R4 4.08620 -0.00001 0.00000 0.00012 0.00012 4.08632 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81669 0.00001 0.00000 0.00001 0.00001 2.81670 R7 2.63250 0.00001 0.00000 -0.00001 -0.00001 2.63249 R8 4.08630 -0.00001 0.00000 0.00002 0.00002 4.08632 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R11 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R13 2.66168 0.00000 0.00000 -0.00002 -0.00002 2.66166 R14 2.81424 0.00000 0.00000 -0.00001 -0.00001 2.81424 R15 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R16 2.81422 0.00000 0.00000 0.00001 0.00001 2.81424 R17 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12108 R18 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R20 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R21 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.66254 0.00001 0.00000 0.00002 0.00002 2.66255 A1 2.06324 0.00000 0.00000 0.00002 0.00002 2.06326 A2 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A3 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A4 1.68866 0.00000 0.00000 -0.00005 -0.00005 1.68861 A5 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A6 2.09299 0.00000 0.00000 0.00004 0.00004 2.09302 A7 1.71107 0.00000 0.00000 0.00003 0.00003 1.71110 A8 1.65526 0.00000 0.00000 -0.00006 -0.00006 1.65520 A9 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A10 1.68865 0.00000 0.00000 -0.00004 -0.00004 1.68861 A11 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A12 2.09301 0.00000 0.00000 0.00002 0.00002 2.09302 A13 1.71114 0.00000 0.00000 -0.00004 -0.00004 1.71110 A14 1.65521 0.00000 0.00000 0.00000 0.00000 1.65520 A15 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A16 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A17 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A18 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A19 1.54678 0.00000 0.00000 -0.00007 -0.00007 1.54671 A20 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A21 1.74566 0.00000 0.00000 0.00005 0.00005 1.74572 A22 2.20168 0.00000 0.00000 0.00002 0.00002 2.20170 A23 2.10332 0.00000 0.00000 -0.00003 -0.00003 2.10329 A24 1.86746 0.00000 0.00000 0.00001 0.00001 1.86748 A25 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A26 1.54668 0.00000 0.00000 0.00004 0.00004 1.54671 A27 1.74575 0.00000 0.00000 -0.00003 -0.00003 1.74572 A28 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A29 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A30 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A31 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A32 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 A33 1.98197 0.00000 0.00000 0.00002 0.00002 1.98199 A34 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A35 1.91887 0.00000 0.00000 0.00003 0.00003 1.91890 A36 1.90381 0.00000 0.00000 -0.00003 -0.00003 1.90377 A37 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A38 1.92127 0.00000 0.00000 0.00004 0.00004 1.92130 A39 1.87549 0.00000 0.00000 -0.00003 -0.00003 1.87546 A40 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A41 1.90380 0.00000 0.00000 -0.00002 -0.00002 1.90377 A42 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A43 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A44 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A45 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A46 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A47 1.90273 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A49 1.88434 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -1.14988 0.00000 0.00000 0.00002 0.00002 -1.14986 D2 -2.95360 0.00000 0.00000 0.00002 0.00002 -2.95357 D3 0.58785 0.00000 0.00000 -0.00007 -0.00007 0.58778 D4 1.82206 0.00000 0.00000 0.00011 0.00011 1.82216 D5 0.01834 0.00000 0.00000 0.00010 0.00010 0.01845 D6 -2.72339 0.00000 0.00000 0.00001 0.00001 -2.72339 D7 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D8 2.97273 0.00000 0.00000 0.00001 0.00001 2.97273 D9 -2.97260 0.00000 0.00000 -0.00013 -0.00013 -2.97273 D10 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D11 -3.05067 0.00000 0.00000 0.00002 0.00002 -3.05064 D12 1.00400 0.00000 0.00000 0.00002 0.00002 1.00402 D13 -0.94297 0.00000 0.00000 -0.00002 -0.00002 -0.94299 D14 -0.92740 0.00000 0.00000 0.00001 0.00001 -0.92739 D15 3.12727 0.00000 0.00000 0.00001 0.00001 3.12728 D16 1.18030 0.00000 0.00000 -0.00003 -0.00003 1.18027 D17 1.12178 0.00000 0.00000 0.00000 0.00000 1.12178 D18 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D19 -3.05371 0.00000 0.00000 -0.00004 -0.00004 -3.05374 D20 -0.56237 0.00000 0.00000 0.00016 0.00016 -0.56220 D21 -2.72225 0.00000 0.00000 0.00011 0.00011 -2.72214 D22 1.54473 0.00000 0.00000 0.00011 0.00011 1.54484 D23 1.19439 0.00000 0.00000 0.00007 0.00007 1.19446 D24 -0.96550 0.00000 0.00000 0.00002 0.00002 -0.96548 D25 -2.98170 0.00000 0.00000 0.00002 0.00002 -2.98168 D26 2.96472 0.00000 0.00000 0.00007 0.00007 2.96480 D27 0.80484 0.00000 0.00000 0.00002 0.00002 0.80486 D28 -1.21136 0.00000 0.00000 0.00002 0.00002 -1.21134 D29 1.14979 0.00000 0.00000 0.00007 0.00007 1.14986 D30 -1.82218 0.00000 0.00000 0.00001 0.00001 -1.82216 D31 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D32 -0.01840 0.00000 0.00000 -0.00005 -0.00005 -0.01845 D33 -0.58787 0.00000 0.00000 0.00009 0.00009 -0.58778 D34 2.72335 0.00000 0.00000 0.00004 0.00004 2.72339 D35 -1.00402 0.00000 0.00000 0.00000 0.00000 -1.00402 D36 3.05065 0.00000 0.00000 0.00000 0.00000 3.05064 D37 0.94300 0.00000 0.00000 -0.00002 -0.00002 0.94299 D38 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D39 0.92739 0.00000 0.00000 0.00000 0.00000 0.92739 D40 -1.18025 0.00000 0.00000 -0.00002 -0.00002 -1.18027 D41 1.10673 0.00000 0.00000 0.00001 0.00001 1.10674 D42 -1.12179 0.00000 0.00000 0.00001 0.00001 -1.12178 D43 3.05375 0.00000 0.00000 -0.00001 -0.00001 3.05374 D44 2.72208 0.00000 0.00000 0.00006 0.00006 2.72214 D45 -1.54489 0.00000 0.00000 0.00005 0.00005 -1.54484 D46 0.56220 0.00000 0.00000 0.00000 0.00000 0.56220 D47 0.96538 0.00000 0.00000 0.00010 0.00010 0.96548 D48 2.98159 0.00000 0.00000 0.00009 0.00009 2.98168 D49 -1.19450 0.00000 0.00000 0.00005 0.00005 -1.19446 D50 -0.80501 0.00000 0.00000 0.00015 0.00015 -0.80486 D51 1.21121 0.00000 0.00000 0.00014 0.00014 1.21134 D52 -2.96489 0.00000 0.00000 0.00009 0.00009 -2.96480 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 1.77226 0.00000 0.00000 0.00002 0.00002 1.77228 D55 -1.86267 0.00000 0.00000 0.00001 0.00001 -1.86265 D56 -1.77234 0.00000 0.00000 0.00005 0.00005 -1.77228 D57 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D58 2.64816 0.00000 0.00000 0.00009 0.00009 2.64825 D59 1.86261 0.00000 0.00000 0.00005 0.00005 1.86265 D60 -2.64834 0.00000 0.00000 0.00009 0.00009 -2.64825 D61 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D62 -1.20248 0.00000 0.00000 -0.00006 -0.00006 -1.20254 D63 1.94925 0.00000 0.00000 -0.00004 -0.00004 1.94921 D64 0.44420 0.00000 0.00000 -0.00011 -0.00011 0.44409 D65 -2.68726 0.00000 0.00000 -0.00009 -0.00009 -2.68735 D66 3.12586 0.00000 0.00000 -0.00009 -0.00009 3.12578 D67 -0.00559 0.00000 0.00000 -0.00007 -0.00007 -0.00566 D68 1.20262 0.00000 0.00000 -0.00008 -0.00008 1.20254 D69 -1.94915 0.00000 0.00000 -0.00006 -0.00006 -1.94921 D70 -3.12568 0.00000 0.00000 -0.00009 -0.00009 -3.12578 D71 0.00573 0.00000 0.00000 -0.00007 -0.00007 0.00566 D72 -0.44398 0.00000 0.00000 -0.00010 -0.00010 -0.44409 D73 2.68744 0.00000 0.00000 -0.00009 -0.00009 2.68735 D74 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D75 2.16130 0.00000 0.00000 -0.00006 -0.00006 2.16125 D76 -2.09097 0.00000 0.00000 -0.00006 -0.00006 -2.09103 D77 -2.16109 0.00000 0.00000 -0.00016 -0.00016 -2.16125 D78 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D79 2.03101 0.00000 0.00000 -0.00010 -0.00010 2.03091 D80 2.09118 0.00000 0.00000 -0.00015 -0.00015 2.09103 D81 -2.03081 0.00000 0.00000 -0.00009 -0.00009 -2.03091 D82 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D83 0.00918 0.00000 0.00000 0.00002 0.00002 0.00921 D84 -3.12439 0.00000 0.00000 0.00004 0.00004 -3.12435 D85 -0.00924 0.00000 0.00000 0.00003 0.00003 -0.00921 D86 3.12430 0.00000 0.00000 0.00004 0.00004 3.12435 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000194 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-2.030039D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1623 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1624 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4892 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4892 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2206 -DE/DX = 0.0 ! ! R23 R(19,23) 1.409 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2206 -DE/DX = 0.0 ! ! R25 R(20,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.215 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.732 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3284 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7532 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9731 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.9192 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0368 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.8396 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2572 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.7524 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9718 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.9206 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0408 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.8363 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2572 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2167 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3281 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7309 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.624 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5768 -DE/DX = 0.0 ! ! A21 A(2,7,19) 100.0191 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.147 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.5112 -DE/DX = 0.0 ! ! A24 A(9,7,19) 106.9978 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.5769 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.6181 -DE/DX = 0.0 ! ! A27 A(3,9,20) 100.0241 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.1489 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.9987 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.5091 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.0824 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.4572 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5588 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.4389 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.943 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.0801 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5601 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.0806 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.4577 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.9435 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.0795 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.4389 -DE/DX = 0.0 ! ! A43 A(7,19,22) 134.7616 -DE/DX = 0.0 ! ! A44 A(7,19,23) 109.018 -DE/DX = 0.0 ! ! A45 A(22,19,23) 116.2182 -DE/DX = 0.0 ! ! A46 A(9,20,21) 134.762 -DE/DX = 0.0 ! ! A47 A(9,20,23) 109.0181 -DE/DX = 0.0 ! ! A48 A(21,20,23) 116.2176 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9646 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.8835 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2286 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.6813 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 104.3961 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.0511 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -156.039 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0027 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3247 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3176 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0044 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.7902 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.525 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.0281 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.1359 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.1794 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 67.6262 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.2734 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.4114 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -174.9646 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.2211 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -155.9734 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.5067 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.4333 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.319 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.8388 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.8662 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1139 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.4059 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.8784 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -104.403 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2273 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.054 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.6824 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 156.0363 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.5262 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.7892 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.0301 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.1799 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.1355 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -67.6236 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.4108 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.2737 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 174.9671 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 155.9639 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.5156 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.2118 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.3122 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.8326 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.44 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1235 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.3969 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.8757 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0013 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.543 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -106.7231 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5474 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0057 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 151.7282 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 106.7197 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -151.7386 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0048 -DE/DX = 0.0 ! ! D62 D(2,7,19,22) -68.8969 -DE/DX = 0.0 ! ! D63 D(2,7,19,23) 111.6838 -DE/DX = 0.0 ! ! D64 D(8,7,19,22) 25.4508 -DE/DX = 0.0 ! ! D65 D(8,7,19,23) -153.9685 -DE/DX = 0.0 ! ! D66 D(9,7,19,22) 179.0988 -DE/DX = 0.0 ! ! D67 D(9,7,19,23) -0.3205 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) 68.9049 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) -111.6781 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) -179.0885 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 0.3285 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) -25.4383 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) 153.9787 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0067 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 123.8336 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.8038 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -123.8214 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0055 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.3681 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.816 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.3571 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0055 -DE/DX = 0.0 ! ! D83 D(7,19,23,20) 0.5263 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) -179.0142 -DE/DX = 0.0 ! ! D85 D(9,20,23,19) -0.5292 -DE/DX = 0.0 ! ! D86 D(21,20,23,19) 179.0094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP89|Freq|RAM1|ZDO|C10H10O3|XT810|30-Oct-2012|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||endo_ts_opt|| 0,1|C,-2.0320148873,0.7562914915,-0.1875961598|C,-0.7105651498,0.54975 62919,0.2019566296|C,-1.6537145641,3.0948064768,0.1611914471|C,-2.5174 766847,2.0663048484,-0.2085457101|H,-2.6253380653,-0.0632813597,-0.620 7981869|H,-3.4970332883,2.2888767853,-0.6583507351|C,0.2094240124,1.56 02658776,-1.4737895226|H,1.1843917283,1.2400082555,-1.097787071|C,-0.2 799623213,2.8808437097,-1.4949781888|H,0.2469515485,3.7694616088,-1.13 83029876|H,-1.9416115341,4.1447380861,-0.0119263813|H,-0.2430493736,-0 .4386307254,0.0614790372|C,-0.6225331507,2.8583418641,1.2111546072|H,0 .2280632002,3.5798201361,1.0853911478|H,-1.0942106657,3.0921702482,2.2 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 13:43:07 2012.