Entering Link 1 = C:\G09W\l1.exe PID= 164. 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 05-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Diels Alder\diels alder 2\diels alder 2 exo freeze.chk ---------------------- # opt=modredundant am1 ---------------------- 1/14=-1,18=120,19=15,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ diels alder 2 exo freeze ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.93423 1.15169 -0.68046 C -0.21995 1.83642 -0.68043 C -1.55249 1.18845 -0.68011 C -1.55249 -0.33313 -0.68057 C -0.21995 -0.9811 -0.68025 C 0.93423 -0.29637 -0.68023 H 1.9104 1.65871 -0.68065 H -0.23347 2.93748 -0.68058 H -2.11807 1.55469 0.22128 H -2.11882 -0.69989 0.22014 H -0.23347 -2.08216 -0.68011 H 1.9104 -0.80338 -0.68004 H -2.11808 -0.69937 -1.58195 H -2.11883 1.55521 -1.5808 C -1.30177 -0.84138 1.45168 O -2.15408 0.281 1.45101 C -1.34634 1.42699 1.30813 C 0.08167 0.98584 1.21576 C 0.10811 -0.35985 1.30096 H 0.89538 1.70261 1.10024 H 0.94953 -1.05307 1.27471 O -1.91273 2.50334 1.28618 O -1.82555 -1.93323 1.56704 The following ModRedundant input section has been read: B 5 19 F B 2 18 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,6) 1.4481 estimate D2E/DX2 ! ! R3 R(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.4817 estimate D2E/DX2 ! ! R5 R(2,8) 1.1011 estimate D2E/DX2 ! ! R6 R(2,18) 2.1 Frozen ! ! R7 R(3,4) 1.5216 estimate D2E/DX2 ! ! R8 R(3,9) 1.1254 estimate D2E/DX2 ! ! R9 R(3,14) 1.1254 estimate D2E/DX2 ! ! R10 R(4,5) 1.4817 estimate D2E/DX2 ! ! R11 R(4,10) 1.1254 estimate D2E/DX2 ! ! R12 R(4,13) 1.1254 estimate D2E/DX2 ! ! R13 R(5,6) 1.342 estimate D2E/DX2 ! ! R14 R(5,11) 1.1011 estimate D2E/DX2 ! ! R15 R(5,19) 2.1021 Frozen ! ! R16 R(6,12) 1.1 estimate D2E/DX2 ! ! R17 R(9,17) 1.3391 estimate D2E/DX2 ! ! R18 R(15,16) 1.4093 estimate D2E/DX2 ! ! R19 R(15,19) 1.4974 estimate D2E/DX2 ! ! R20 R(15,23) 1.2165 estimate D2E/DX2 ! ! R21 R(16,17) 1.4093 estimate D2E/DX2 ! ! R22 R(17,18) 1.4974 estimate D2E/DX2 ! ! R23 R(17,22) 1.2165 estimate D2E/DX2 ! ! R24 R(18,19) 1.3486 estimate D2E/DX2 ! ! R25 R(18,20) 1.0905 estimate D2E/DX2 ! ! R26 R(19,21) 1.0905 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6793 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.8737 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.4469 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.3886 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.3832 estimate D2E/DX2 ! ! A6 A(3,2,8) 115.2282 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.932 estimate D2E/DX2 ! ! A8 A(2,3,9) 108.0487 estimate D2E/DX2 ! ! A9 A(2,3,14) 108.0516 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.0064 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.0051 estimate D2E/DX2 ! ! A12 A(9,3,14) 106.384 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.932 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.005 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.0064 estimate D2E/DX2 ! ! A16 A(5,4,10) 108.0516 estimate D2E/DX2 ! ! A17 A(5,4,13) 108.0487 estimate D2E/DX2 ! ! A18 A(10,4,13) 106.384 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.3886 estimate D2E/DX2 ! ! A20 A(4,5,11) 115.2281 estimate D2E/DX2 ! ! A21 A(6,5,11) 121.3832 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6793 estimate D2E/DX2 ! ! A23 A(1,6,12) 117.447 estimate D2E/DX2 ! ! A24 A(5,6,12) 121.8737 estimate D2E/DX2 ! ! A25 A(3,9,17) 109.2336 estimate D2E/DX2 ! ! A26 A(16,15,19) 108.256 estimate D2E/DX2 ! ! A27 A(16,15,23) 117.0305 estimate D2E/DX2 ! ! A28 A(19,15,23) 134.7135 estimate D2E/DX2 ! ! A29 A(15,16,17) 107.5192 estimate D2E/DX2 ! ! A30 A(9,17,16) 80.184 estimate D2E/DX2 ! ! A31 A(9,17,18) 121.8445 estimate D2E/DX2 ! ! A32 A(9,17,22) 68.4471 estimate D2E/DX2 ! ! A33 A(16,17,18) 108.256 estimate D2E/DX2 ! ! A34 A(16,17,22) 117.0305 estimate D2E/DX2 ! ! A35 A(18,17,22) 134.7135 estimate D2E/DX2 ! ! A36 A(17,18,19) 107.9844 estimate D2E/DX2 ! ! A37 A(17,18,20) 121.6327 estimate D2E/DX2 ! ! A38 A(19,18,20) 130.3829 estimate D2E/DX2 ! ! A39 A(15,19,18) 107.9844 estimate D2E/DX2 ! ! A40 A(15,19,21) 121.6327 estimate D2E/DX2 ! ! A41 A(18,19,21) 130.3829 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0033 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9988 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9965 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0131 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9872 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9871 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0126 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0325 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 122.6056 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -122.6713 estimate D2E/DX2 ! ! D12 D(8,2,3,4) 179.9717 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -57.3901 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 57.333 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0445 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 122.1794 estimate D2E/DX2 ! ! D17 D(2,3,4,13) -122.0876 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -122.0876 estimate D2E/DX2 ! ! D19 D(9,3,4,10) 0.0473 estimate D2E/DX2 ! ! D20 D(9,3,4,13) 115.7802 estimate D2E/DX2 ! ! D21 D(14,3,4,5) 122.1794 estimate D2E/DX2 ! ! D22 D(14,3,4,10) -115.6857 estimate D2E/DX2 ! ! D23 D(14,3,4,13) 0.0473 estimate D2E/DX2 ! ! D24 D(2,3,9,17) -49.8812 estimate D2E/DX2 ! ! D25 D(4,3,9,17) 76.8957 estimate D2E/DX2 ! ! D26 D(14,3,9,17) -165.6991 estimate D2E/DX2 ! ! D27 D(3,4,5,6) -0.0321 estimate D2E/DX2 ! ! D28 D(3,4,5,11) 179.9721 estimate D2E/DX2 ! ! D29 D(10,4,5,6) -122.6708 estimate D2E/DX2 ! ! D30 D(10,4,5,11) 57.3335 estimate D2E/DX2 ! ! D31 D(13,4,5,6) 122.6061 estimate D2E/DX2 ! ! D32 D(13,4,5,11) -57.3896 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0029 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.9969 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.9984 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.0014 estimate D2E/DX2 ! ! D37 D(3,9,17,16) -99.9513 estimate D2E/DX2 ! ! D38 D(3,9,17,18) 5.5219 estimate D2E/DX2 ! ! D39 D(3,9,17,22) 135.7001 estimate D2E/DX2 ! ! D40 D(19,15,16,17) 0.0014 estimate D2E/DX2 ! ! D41 D(23,15,16,17) 179.9966 estimate D2E/DX2 ! ! D42 D(16,15,19,18) -0.003 estimate D2E/DX2 ! ! D43 D(16,15,19,21) 179.9987 estimate D2E/DX2 ! ! D44 D(23,15,19,18) -179.9971 estimate D2E/DX2 ! ! D45 D(23,15,19,21) 0.0046 estimate D2E/DX2 ! ! D46 D(15,16,17,9) 120.449 estimate D2E/DX2 ! ! D47 D(15,16,17,18) 0.0006 estimate D2E/DX2 ! ! D48 D(15,16,17,22) 179.9975 estimate D2E/DX2 ! ! D49 D(9,17,18,19) -89.6331 estimate D2E/DX2 ! ! D50 D(9,17,18,20) 90.3687 estimate D2E/DX2 ! ! D51 D(16,17,18,19) -0.0026 estimate D2E/DX2 ! ! D52 D(16,17,18,20) 179.9992 estimate D2E/DX2 ! ! D53 D(22,17,18,19) -179.9987 estimate D2E/DX2 ! ! D54 D(22,17,18,20) 0.0031 estimate D2E/DX2 ! ! D55 D(17,18,19,15) 0.0033 estimate D2E/DX2 ! ! D56 D(17,18,19,21) -179.9986 estimate D2E/DX2 ! ! D57 D(20,18,19,15) -179.9987 estimate D2E/DX2 ! ! D58 D(20,18,19,21) -0.0006 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 135 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934228 1.151688 -0.680457 2 6 0 -0.219946 1.836423 -0.680432 3 6 0 -1.552492 1.188452 -0.680105 4 6 0 -1.552492 -0.333130 -0.680567 5 6 0 -0.219946 -0.981101 -0.680252 6 6 0 0.934228 -0.296366 -0.680229 7 1 0 1.910405 1.658705 -0.680646 8 1 0 -0.233473 2.937480 -0.680584 9 1 0 -2.118072 1.554689 0.221283 10 1 0 -2.118818 -0.699888 0.220136 11 1 0 -0.233474 -2.082158 -0.680107 12 1 0 1.910405 -0.803384 -0.680043 13 1 0 -2.118081 -0.699368 -1.581949 14 1 0 -2.118827 1.555211 -1.580802 15 6 0 -1.301774 -0.841377 1.451677 16 8 0 -2.154084 0.280999 1.451009 17 6 0 -1.346343 1.426992 1.308133 18 6 0 0.081666 0.985841 1.215759 19 6 0 0.108110 -0.359851 1.300964 20 1 0 0.895380 1.702606 1.100239 21 1 0 0.949530 -1.053067 1.274711 22 8 0 -1.912731 2.503337 1.286178 23 8 0 -1.825552 -1.933231 1.567038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342006 0.000000 3 C 2.486992 1.481737 0.000000 4 C 2.896284 2.546103 1.521582 0.000000 5 C 2.425058 2.817524 2.546103 1.481737 0.000000 6 C 1.448054 2.425058 2.896284 2.486992 1.342006 7 H 1.099994 2.137751 3.494681 3.994880 3.392193 8 H 2.133677 1.101140 2.190642 3.526571 3.918604 9 H 3.208127 2.120223 1.125394 2.167274 3.293308 10 H 3.682457 3.293875 2.167253 1.125390 2.120258 11 H 3.438210 3.918604 3.526570 2.190641 1.101140 12 H 2.185230 3.392193 3.994880 3.494681 2.137751 13 H 3.681805 3.293309 2.167274 1.125394 2.120223 14 H 3.208519 2.120258 1.125390 2.167254 3.293876 15 C 3.676685 3.589827 2.954245 2.206273 2.394785 16 O 3.852131 3.271586 2.393121 2.298408 3.142619 17 C 3.038303 2.321808 2.013080 2.663730 3.319843 18 C 2.085666 2.100000 2.511140 2.829525 2.748580 19 C 2.625500 2.976100 3.013217 2.585494 2.102092 20 H 1.864376 2.105386 3.070189 3.647954 3.408282 21 H 2.946839 3.679594 3.886622 3.256000 2.279196 22 O 3.714805 2.679150 2.392689 3.470360 4.344384 23 O 4.710026 4.673263 3.856050 2.772474 2.921444 6 7 8 9 10 6 C 0.000000 7 H 2.185229 0.000000 8 H 3.438210 2.496293 0.000000 9 H 3.681802 4.129518 2.505432 0.000000 10 H 3.208516 4.754893 4.194791 2.254577 0.000000 11 H 2.133678 4.311644 5.019638 4.194147 2.505121 12 H 1.099995 2.462089 4.311644 4.754106 4.129851 13 H 3.208130 4.754109 4.194147 2.886593 1.802085 14 H 3.682460 4.129855 2.505119 1.802085 2.885975 15 C 3.137159 4.595140 4.468509 2.814489 1.484680 16 O 3.796471 4.791878 3.910157 1.770822 1.574303 17 C 3.482032 3.823001 2.734053 1.339073 2.510792 18 C 2.442476 2.719078 2.739402 2.480205 2.945348 19 C 2.147471 3.354045 3.862072 3.128428 2.498604 20 H 2.677212 2.050306 2.443472 3.142505 3.953726 21 H 2.096335 3.478564 4.598602 4.161765 3.263683 22 O 4.450872 4.381571 2.622315 1.440867 3.382243 23 O 3.917387 5.649023 5.595565 3.749962 1.849672 11 12 13 14 15 11 H 0.000000 12 H 2.496293 0.000000 13 H 2.505428 4.129522 0.000000 14 H 4.194790 4.754897 2.254579 0.000000 15 C 2.687993 3.855356 3.144744 3.950588 0.000000 16 O 3.716841 4.715648 3.187671 3.288881 1.409312 17 C 4.183983 4.419709 3.670090 2.993179 2.273344 18 C 3.620254 3.184287 3.937764 3.603762 2.303973 19 C 2.647200 2.714660 3.658195 4.114765 1.497449 20 H 4.332249 3.237231 4.695164 4.036725 3.379770 21 H 2.505961 2.192416 4.206644 4.936789 2.268149 22 O 5.264308 5.423725 4.304142 3.026713 3.404082 23 O 2.757998 4.503699 3.394718 4.707880 1.216468 16 17 18 19 20 16 O 0.000000 17 C 1.409312 0.000000 18 C 2.355997 1.497449 0.000000 19 C 2.355997 2.303973 1.348646 0.000000 20 H 3.382785 2.268150 1.090518 2.216712 0.000000 21 H 3.382785 3.379770 2.216712 1.090517 2.761722 22 O 2.241475 1.216468 2.507064 3.504548 2.925958 23 O 2.241475 3.404082 3.504548 2.507064 4.565160 21 22 23 21 H 0.000000 22 O 4.565159 0.000000 23 O 2.925957 4.446304 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 -1.841100 -1.160829 -0.303123 2 6 0 -1.895983 0.012380 0.346143 3 6 0 -0.816869 0.503881 1.234674 4 6 0 0.391231 -0.409320 1.382224 5 6 0 0.341516 -1.678133 0.618556 6 6 0 -0.691089 -2.029600 -0.163223 7 1 0 -2.657278 -1.501460 -0.957197 8 1 0 -2.764678 0.681912 0.248137 9 1 0 -0.475250 1.504025 0.847999 10 1 0 1.314945 0.151190 1.067451 11 1 0 1.221667 -2.329797 0.733341 12 1 0 -0.701849 -2.978511 -0.719496 13 1 0 0.528731 -0.662319 2.470156 14 1 0 -1.260833 0.691502 2.251628 15 6 0 1.618039 0.082462 -0.384336 16 8 0 1.087462 1.318573 0.035996 17 6 0 -0.226983 1.408200 -0.464364 18 6 0 -0.521771 0.158599 -1.235047 19 6 0 0.572793 -0.627865 -1.187611 20 1 0 -1.485969 -0.000923 -1.718890 21 1 0 0.755448 -1.611427 -1.621744 22 8 0 -0.851389 2.418231 -0.200260 23 8 0 2.757223 -0.174658 -0.043829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3039369 1.1890561 0.8512201 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 498.5607781080 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) = 0.335875087610 A.U. after 17 cycles Convg = 0.4243D-08 -V/T = 1.0070 ********************************************************************** 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 -- -1.69302 -1.49748 -1.46152 -1.38443 -1.24584 Alpha occ. eigenvalues -- -1.23028 -1.17216 -0.97983 -0.92717 -0.87191 Alpha occ. eigenvalues -- -0.82856 -0.82117 -0.73950 -0.69275 -0.66180 Alpha occ. eigenvalues -- -0.65651 -0.63039 -0.60434 -0.58948 -0.58746 Alpha occ. eigenvalues -- -0.56469 -0.55479 -0.54222 -0.52310 -0.49539 Alpha occ. eigenvalues -- -0.47949 -0.46355 -0.45843 -0.44903 -0.43323 Alpha occ. eigenvalues -- -0.42919 -0.40709 -0.34640 -0.34304 Alpha virt. eigenvalues -- -0.02947 -0.02038 0.04054 0.04361 0.05134 Alpha virt. eigenvalues -- 0.05515 0.08035 0.09252 0.11192 0.11316 Alpha virt. eigenvalues -- 0.12395 0.12543 0.13289 0.13386 0.14318 Alpha virt. eigenvalues -- 0.14443 0.14872 0.15335 0.15532 0.15781 Alpha virt. eigenvalues -- 0.16100 0.16775 0.17991 0.18193 0.18515 Alpha virt. eigenvalues -- 0.18995 0.21376 0.21799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152560 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.084303 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.314975 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.229926 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.106459 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150410 7 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848219 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.761500 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.822185 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852832 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859883 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 0.888505 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877781 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.626882 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.303105 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.576478 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.239032 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.208493 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.809261 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.816709 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.327572 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.284806 Mulliken atomic charges: 1 1 C -0.152560 2 C -0.084303 3 C -0.314975 4 C -0.229926 5 C -0.106459 6 C -0.150410 7 H 0.141876 8 H 0.151781 9 H 0.238500 10 H 0.177815 11 H 0.147168 12 H 0.140117 13 H 0.111495 14 H 0.122219 15 C 0.373118 16 O -0.303105 17 C 0.423522 18 C -0.239032 19 C -0.208493 20 H 0.190739 21 H 0.183291 22 O -0.327572 23 O -0.284806 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010684 2 C 0.067478 3 C 0.045745 4 C 0.059384 5 C 0.040709 6 C -0.010293 15 C 0.373118 16 O -0.303105 17 C 0.423522 18 C -0.048294 19 C -0.025202 22 O -0.327572 23 O -0.284806 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7935 Y= -3.5442 Z= -0.8205 Tot= 4.5867 N-N= 4.985607781080D+02 E-N=-8.970651512264D+02 KE=-4.785410297550D+01 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 0.043589387 -0.021320464 -0.076269678 2 6 -0.014547028 0.024581473 -0.067114879 3 6 0.007349333 -0.027032119 -0.142127475 4 6 0.003591678 0.003883265 -0.107007240 5 6 -0.014123565 -0.021421449 -0.047310711 6 6 0.044238257 0.015518762 -0.074147214 7 1 0.002694483 0.000744215 -0.002772417 8 1 -0.000712190 0.002839854 -0.000057780 9 1 -0.077596150 -0.002918410 -0.126211715 10 1 -0.045329584 -0.019736900 -0.097373377 11 1 -0.000292451 -0.002876888 -0.001822259 12 1 0.001709195 -0.000306376 -0.002286434 13 1 -0.000199897 0.000041668 -0.001151522 14 1 -0.000268911 0.000083567 -0.000855654 15 6 0.039638064 -0.015991220 0.089407814 16 8 -0.026587293 0.015737925 0.130959909 17 6 0.063150096 -0.021346064 0.144488022 18 6 -0.012474806 0.030434765 0.108880293 19 6 -0.007533134 -0.031549540 0.078210466 20 1 0.008461296 0.006923318 0.043265904 21 1 0.003845908 -0.003890085 0.025454997 22 8 -0.015125991 0.104601531 0.092888995 23 8 -0.003476700 -0.037000830 0.032951954 ------------------------------------------------------------------- Cartesian Forces: Max 0.144488022 RMS 0.052304262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.289575560 RMS 0.067059052 Search for a local minimum. Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00315 0.00741 0.00972 0.01190 0.01451 Eigenvalues --- 0.01499 0.01620 0.01688 0.01799 0.02055 Eigenvalues --- 0.02122 0.02129 0.02431 0.02647 0.03514 Eigenvalues --- 0.04198 0.05247 0.05612 0.05973 0.07823 Eigenvalues --- 0.08866 0.10034 0.11719 0.12766 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17040 0.18967 0.19725 0.21200 0.21921 Eigenvalues --- 0.22000 0.23587 0.25000 0.29502 0.30495 Eigenvalues --- 0.30885 0.31023 0.31023 0.31023 0.32397 Eigenvalues --- 0.33036 0.33556 0.33556 0.33683 0.33683 Eigenvalues --- 0.34005 0.34753 0.34753 0.37574 0.41714 Eigenvalues --- 0.42812 0.53243 0.53958 0.55760 0.96965 Eigenvalues --- 0.969651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.16783226D-01 EMin= 3.15246028D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.14990520 RMS(Int)= 0.00783834 Iteration 2 RMS(Cart)= 0.01380080 RMS(Int)= 0.00125384 Iteration 3 RMS(Cart)= 0.00018231 RMS(Int)= 0.00125129 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00125129 Iteration 1 RMS(Cart)= 0.00027294 RMS(Int)= 0.00004594 Iteration 2 RMS(Cart)= 0.00003650 RMS(Int)= 0.00004867 Iteration 3 RMS(Cart)= 0.00000553 RMS(Int)= 0.00004953 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00004967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53602 0.02586 0.00000 0.00945 0.00934 2.54536 R2 2.73643 -0.04936 0.00000 -0.02209 -0.02213 2.71429 R3 2.07869 0.00273 0.00000 0.00126 0.00126 2.07995 R4 2.80008 0.04666 0.00000 0.02159 0.02161 2.82169 R5 2.08085 0.00285 0.00000 0.00131 0.00131 2.08217 R6 3.96842 0.13761 0.00000 0.00000 0.00000 3.96842 R7 2.87537 -0.00541 0.00000 -0.00276 -0.00308 2.87230 R8 2.12669 0.24558 0.00000 0.11472 0.11390 2.24058 R9 2.12668 0.00085 0.00000 0.00040 0.00040 2.12708 R10 2.80008 0.05617 0.00000 0.02588 0.02592 2.82600 R11 2.12668 -0.04869 0.00000 -0.02309 -0.02309 2.10359 R12 2.12669 0.00101 0.00000 0.00048 0.00048 2.12716 R13 2.53602 0.02135 0.00000 0.00770 0.00777 2.54379 R14 2.08085 0.00288 0.00000 0.00133 0.00133 2.08218 R15 3.97238 0.26968 0.00000 0.00000 0.00000 3.97238 R16 2.07869 0.00166 0.00000 0.00076 0.00076 2.07945 R17 2.53048 0.28958 0.00000 0.16002 0.15954 2.69002 R18 2.66321 0.03951 0.00000 0.01623 0.01667 2.67988 R19 2.82977 -0.02494 0.00000 -0.01100 -0.01022 2.81954 R20 2.29879 0.03783 0.00000 0.01048 0.01048 2.30928 R21 2.66321 0.06037 0.00000 0.02442 0.02393 2.68714 R22 2.82977 -0.02170 0.00000 -0.01039 -0.01071 2.81906 R23 2.29879 0.09792 0.00000 0.02713 0.02713 2.32593 R24 2.54857 0.11362 0.00000 0.04357 0.04375 2.59232 R25 2.06078 0.00628 0.00000 0.00286 0.00286 2.06364 R26 2.06078 0.00483 0.00000 0.00220 0.00220 2.06298 A1 2.10625 -0.02458 0.00000 -0.01331 -0.01358 2.09267 A2 2.12710 0.01289 0.00000 0.00700 0.00711 2.13420 A3 2.04984 0.01168 0.00000 0.00631 0.00642 2.05625 A4 2.15354 0.05804 0.00000 0.03090 0.03063 2.18417 A5 2.11854 -0.02832 0.00000 -0.01505 -0.01495 2.10358 A6 2.01111 -0.02973 0.00000 -0.01585 -0.01577 1.99534 A7 2.02340 -0.03002 0.00000 -0.01591 -0.01546 2.00794 A8 1.88581 -0.04369 0.00000 -0.02723 -0.02674 1.85906 A9 1.88586 -0.00401 0.00000 -0.00518 -0.00571 1.88015 A10 1.90252 0.08898 0.00000 0.05164 0.04996 1.95248 A11 1.90250 -0.00262 0.00000 -0.00083 -0.00057 1.90193 A12 1.85675 -0.00829 0.00000 -0.00216 -0.00180 1.85495 A13 2.02340 -0.03963 0.00000 -0.02038 -0.02096 2.00244 A14 1.90250 0.01130 0.00000 0.00518 0.00509 1.90758 A15 1.90252 0.02364 0.00000 0.01404 0.01455 1.91707 A16 1.88586 0.01113 0.00000 0.00546 0.00568 1.89153 A17 1.88581 0.02771 0.00000 0.01642 0.01665 1.90245 A18 1.85675 -0.03493 0.00000 -0.02147 -0.02156 1.83519 A19 2.15354 0.06225 0.00000 0.03289 0.03281 2.18635 A20 2.01111 -0.03139 0.00000 -0.01660 -0.01675 1.99436 A21 2.11854 -0.03086 0.00000 -0.01630 -0.01646 2.10208 A22 2.10625 -0.02609 0.00000 -0.01421 -0.01427 2.09198 A23 2.04984 0.01251 0.00000 0.00680 0.00683 2.05667 A24 2.12710 0.01358 0.00000 0.00741 0.00744 2.13454 A25 1.90649 0.07409 0.00000 0.02541 0.02023 1.92672 A26 1.88942 -0.02665 0.00000 -0.01365 -0.01356 1.87586 A27 2.04257 0.02647 0.00000 0.01349 0.01336 2.05593 A28 2.35119 0.00018 0.00000 0.00016 0.00002 2.35122 A29 1.87656 0.03837 0.00000 0.01716 0.01560 1.89216 A30 1.39948 0.17806 0.00000 0.11058 0.11390 1.51338 A31 2.12659 -0.21333 0.00000 -0.13304 -0.13492 1.99167 A32 1.19463 0.09897 0.00000 0.06324 0.06710 1.26172 A33 1.88942 -0.02723 0.00000 -0.01200 -0.01059 1.87883 A34 2.04257 0.00634 0.00000 -0.00035 -0.00421 2.03835 A35 2.35119 0.02089 0.00000 0.01235 0.01361 2.36481 A36 1.88468 0.00220 0.00000 0.00073 -0.00046 1.88423 A37 2.12289 -0.00102 0.00000 -0.00032 0.00027 2.12317 A38 2.27561 -0.00118 0.00000 -0.00041 0.00018 2.27579 A39 1.88468 0.01331 0.00000 0.00776 0.00681 1.89149 A40 2.12289 -0.00995 0.00000 -0.00575 -0.00626 2.11663 A41 2.27561 -0.00336 0.00000 -0.00201 -0.00249 2.27312 D1 0.00006 -0.02713 0.00000 -0.02048 -0.02097 -0.02092 D2 3.14157 -0.00308 0.00000 -0.00451 -0.00540 3.13617 D3 -3.14153 -0.01338 0.00000 -0.00956 -0.00951 3.13215 D4 -0.00002 0.01066 0.00000 0.00641 0.00606 0.00605 D5 0.00023 0.01437 0.00000 0.01039 0.01075 0.01097 D6 -3.14137 0.01422 0.00000 0.01072 0.01107 -3.13030 D7 -3.14137 0.00121 0.00000 -0.00007 -0.00022 -3.14158 D8 0.00022 0.00106 0.00000 0.00027 0.00010 0.00032 D9 -0.00057 -0.00436 0.00000 -0.00145 -0.00151 -0.00208 D10 2.13987 0.05716 0.00000 0.03384 0.03221 2.17208 D11 -2.14102 0.02320 0.00000 0.01483 0.01414 -2.12688 D12 3.14110 -0.02705 0.00000 -0.01652 -0.01623 3.12487 D13 -1.00165 0.03447 0.00000 0.01877 0.01749 -0.98416 D14 1.00065 0.00051 0.00000 -0.00025 -0.00058 1.00007 D15 0.00078 0.04514 0.00000 0.03099 0.03073 0.03150 D16 2.13243 0.04055 0.00000 0.02777 0.02733 2.15976 D17 -2.13083 0.01809 0.00000 0.01273 0.01240 -2.11843 D18 -2.13083 0.05387 0.00000 0.03745 0.03801 -2.09282 D19 0.00082 0.04928 0.00000 0.03424 0.03461 0.03544 D20 2.02075 0.02682 0.00000 0.01919 0.01968 2.04043 D21 2.13243 0.01640 0.00000 0.01216 0.01204 2.14447 D22 -2.01910 0.01180 0.00000 0.00894 0.00864 -2.01045 D23 0.00082 -0.01065 0.00000 -0.00610 -0.00629 -0.00546 D24 -0.87059 -0.01276 0.00000 -0.01159 -0.01273 -0.88332 D25 1.34208 -0.02058 0.00000 -0.01550 -0.01755 1.32453 D26 -2.89199 0.01722 0.00000 0.00868 0.00728 -2.88472 D27 -0.00056 -0.06069 0.00000 -0.04292 -0.04357 -0.04413 D28 3.14111 -0.01803 0.00000 -0.01271 -0.01297 3.12813 D29 -2.14101 -0.05659 0.00000 -0.03977 -0.04008 -2.18109 D30 1.00066 -0.01394 0.00000 -0.00957 -0.00948 0.99118 D31 2.13988 -0.03555 0.00000 -0.02581 -0.02626 2.11362 D32 -1.00164 0.00711 0.00000 0.00439 0.00434 -0.99730 D33 0.00005 0.03177 0.00000 0.02288 0.02312 0.02317 D34 -3.14154 0.03193 0.00000 0.02252 0.02278 -3.11876 D35 3.14156 -0.01343 0.00000 -0.00913 -0.00924 3.13233 D36 -0.00002 -0.01327 0.00000 -0.00948 -0.00957 -0.00960 D37 -1.74448 -0.17905 0.00000 -0.12384 -0.11603 -1.86051 D38 0.09637 -0.10326 0.00000 -0.07099 -0.07406 0.02232 D39 2.36841 -0.03282 0.00000 -0.02713 -0.03122 2.33719 D40 0.00002 -0.05408 0.00000 -0.03614 -0.03625 -0.03622 D41 3.14153 -0.02757 0.00000 -0.01848 -0.01861 3.12292 D42 -0.00005 0.09095 0.00000 0.06211 0.06196 0.06191 D43 3.14157 0.00266 0.00000 0.00179 0.00150 -3.14011 D44 -3.14154 0.05772 0.00000 0.03998 0.04001 -3.10154 D45 0.00008 -0.03057 0.00000 -0.02033 -0.02046 -0.02037 D46 2.10223 -0.17207 0.00000 -0.10857 -0.10763 1.99460 D47 0.00001 0.00237 0.00000 0.00037 0.00007 0.00008 D48 3.14155 0.06991 0.00000 0.04603 0.04448 -3.09715 D49 -1.56439 -0.07526 0.00000 -0.04488 -0.04355 -1.60794 D50 1.57723 -0.06772 0.00000 -0.04187 -0.04119 1.53604 D51 -0.00004 0.05586 0.00000 0.03942 0.03941 0.03936 D52 3.14158 0.06340 0.00000 0.04242 0.04177 -3.09984 D53 -3.14157 -0.02880 0.00000 -0.01782 -0.01716 3.12446 D54 0.00005 -0.02126 0.00000 -0.01481 -0.01480 -0.01474 D55 0.00006 -0.08704 0.00000 -0.06019 -0.06104 -0.06098 D56 -3.14157 0.01165 0.00000 0.00723 0.00667 -3.13490 D57 -3.14157 -0.09546 0.00000 -0.06355 -0.06367 3.07794 D58 -0.00001 0.00322 0.00000 0.00387 0.00403 0.00402 Item Value Threshold Converged? Maximum Force 0.283369 0.000450 NO RMS Force 0.061725 0.000300 NO Maximum Displacement 0.869760 0.001800 NO RMS Displacement 0.156674 0.001200 NO Predicted change in Energy=-2.602374D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979345 1.221526 -0.716395 2 6 0 -0.211824 1.850216 -0.705102 3 6 0 -1.541857 1.172256 -0.735910 4 6 0 -1.489219 -0.345954 -0.786162 5 6 0 -0.111040 -0.925594 -0.754142 6 6 0 1.031304 -0.213754 -0.735126 7 1 0 1.933588 1.769835 -0.701138 8 1 0 -0.263686 2.950657 -0.685559 9 1 0 -2.141018 1.562325 0.209952 10 1 0 -2.065145 -0.762553 0.070521 11 1 0 -0.082253 -2.026815 -0.777409 12 1 0 2.022266 -0.692154 -0.732957 13 1 0 -2.021367 -0.716428 -1.706297 14 1 0 -2.097814 1.549245 -1.639111 15 6 0 -1.426330 -0.843416 1.727254 16 8 0 -2.196701 0.347172 1.738461 17 6 0 -1.349602 1.433593 1.386150 18 6 0 0.015637 0.882840 1.144882 19 6 0 -0.044358 -0.478964 1.298873 20 1 0 0.858983 1.530398 0.895942 21 1 0 0.739471 -1.233774 1.211467 22 8 0 -1.854245 2.556172 1.395464 23 8 0 -1.986285 -1.887326 2.027295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346946 0.000000 3 C 2.521758 1.493173 0.000000 4 C 2.925007 2.541942 1.519953 0.000000 5 C 2.408420 2.778072 2.539398 1.495455 0.000000 6 C 1.436342 2.409614 2.922700 2.524503 1.346116 7 H 1.100662 2.146921 3.526617 4.024848 3.383585 8 H 2.129783 1.101836 2.190654 3.518479 3.879862 9 H 3.272755 2.154528 1.185666 2.249136 3.352615 10 H 3.718162 3.295899 2.160474 1.113172 2.127246 11 H 3.417957 3.879870 3.516564 2.192014 1.101844 12 H 2.179479 3.384610 4.022314 3.528912 2.146146 13 H 3.706729 3.296133 2.176857 1.125647 2.144691 14 H 3.229197 2.126009 1.125603 2.165569 3.294733 15 C 4.002833 3.827144 3.184879 2.562944 2.809637 16 O 4.108294 3.488535 2.689256 2.711951 3.490413 17 C 3.144783 2.416909 2.146717 2.811622 3.417696 18 C 2.123157 2.100000 2.459050 2.739244 2.625409 19 C 2.828593 3.077180 3.018173 2.540213 2.102092 20 H 1.646062 1.952499 2.924934 3.444448 3.113778 21 H 3.130925 3.753558 3.845220 3.121827 2.163784 22 O 3.777626 2.758314 2.560383 3.648982 4.447725 23 O 5.097818 4.958218 4.146548 3.246296 3.489679 6 7 8 9 10 6 C 0.000000 7 H 2.179425 0.000000 8 H 3.419496 2.494514 0.000000 9 H 3.756495 4.180378 2.500756 0.000000 10 H 3.246266 4.795656 4.195813 2.330291 0.000000 11 H 2.128142 4.299300 4.981625 4.253860 2.499841 12 H 1.100399 2.463790 4.300918 4.827493 4.166229 13 H 3.242630 4.778443 4.192715 2.979772 1.777956 14 H 3.703610 4.144955 2.497447 1.849614 2.875469 15 C 3.535499 4.900532 4.644179 2.932673 1.777467 16 O 4.105276 5.003489 4.048525 1.953468 2.007691 17 C 3.589188 3.905018 2.787952 1.423500 2.658183 18 C 2.401776 2.805902 2.775681 2.446825 2.862032 19 C 2.316147 3.601307 3.968422 3.122273 2.381774 20 H 2.394189 1.939786 2.403886 3.077597 3.806504 21 H 2.216942 3.755748 4.702606 4.137442 3.064259 22 O 4.531919 4.400199 2.648802 1.573343 3.579649 23 O 4.420142 6.015362 5.808012 3.902149 2.258384 11 12 13 14 15 11 H 0.000000 12 H 2.492449 0.000000 13 H 2.517958 4.159201 0.000000 14 H 4.194428 4.777033 2.267957 0.000000 15 C 3.079012 4.238907 3.487043 4.184272 0.000000 16 O 4.054172 4.998779 3.609480 3.586468 1.418132 17 C 4.273358 4.514300 3.825844 3.118557 2.303694 18 C 3.488679 3.167562 3.851787 3.558285 2.323442 19 C 2.590024 2.905980 3.604996 4.118502 1.492039 20 H 4.042251 2.991033 4.485118 3.894804 3.398341 21 H 2.293419 2.391589 4.050089 4.890928 2.260334 22 O 5.372625 5.487179 4.512068 3.206536 3.442440 23 O 3.392810 5.011578 3.913048 5.026429 1.222016 16 17 18 19 20 16 O 0.000000 17 C 1.421974 0.000000 18 C 2.352385 1.491783 0.000000 19 C 2.346981 2.317143 1.371795 0.000000 20 H 3.383351 2.264403 1.092033 2.239624 0.000000 21 H 3.376126 3.392579 2.237951 1.091681 2.784688 22 O 2.261548 1.230827 2.521763 3.535119 2.943355 23 O 2.262892 3.441647 3.529895 2.507022 4.588719 21 22 23 21 H 0.000000 22 O 4.596185 0.000000 23 O 2.919324 4.490135 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235591 -0.273364 -0.521267 2 6 0 -1.816384 0.767360 0.223999 3 6 0 -0.742114 0.705722 1.259234 4 6 0 -0.107811 -0.662639 1.447663 5 6 0 -0.630859 -1.725710 0.535148 6 6 0 -1.618101 -1.560744 -0.364945 7 1 0 -3.039373 -0.176429 -1.266917 8 1 0 -2.279297 1.760589 0.108891 9 1 0 0.059731 1.527089 0.962241 10 1 0 0.992310 -0.581876 1.298128 11 1 0 -0.156482 -2.711147 0.669092 12 1 0 -1.979699 -2.384460 -0.998679 13 1 0 -0.235776 -0.999471 2.514083 14 1 0 -1.188794 1.039785 2.236915 15 6 0 1.754840 -0.502684 -0.305513 16 8 0 1.667756 0.860462 0.075730 17 6 0 0.435058 1.382951 -0.403301 18 6 0 -0.275329 0.282821 -1.117780 19 6 0 0.489046 -0.851561 -1.014196 20 1 0 -1.235139 0.446708 -1.612190 21 1 0 0.317012 -1.856037 -1.405604 22 8 0 0.221628 2.577583 -0.197784 23 8 0 2.764239 -1.117753 0.004528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3012033 1.0505268 0.7681027 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 488.4758284532 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) = 0.183367789451 A.U. after 17 cycles Convg = 0.3649D-08 -V/T = 1.0039 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 0.038582615 -0.014177256 -0.080376206 2 6 -0.030546887 0.026466691 -0.063737427 3 6 -0.005056059 -0.006244258 -0.077822560 4 6 0.005018484 0.004290693 -0.035727798 5 6 -0.022578169 -0.021101258 -0.033145280 6 6 0.036136250 0.006051402 -0.061434032 7 1 0.002949459 0.002201470 -0.003660796 8 1 -0.001152504 0.002682148 0.000822499 9 1 -0.040603111 -0.028176631 -0.114082962 10 1 -0.016729579 -0.009821206 -0.021203300 11 1 -0.000534718 -0.002586587 -0.002840116 12 1 -0.000184183 -0.000724839 -0.000983711 13 1 0.002021868 0.001155528 -0.001747971 14 1 -0.000836133 -0.000113305 0.001659710 15 6 0.005864684 0.000078177 0.017274471 16 8 -0.005347880 -0.002725641 0.036725742 17 6 0.024430823 -0.006590528 0.107595360 18 6 -0.016268668 -0.003108789 0.119899344 19 6 -0.001303087 -0.005209889 0.055811761 20 1 0.013703685 0.007230137 0.063022468 21 1 0.003856179 -0.002435607 0.023160241 22 8 0.007518310 0.046508106 0.066027036 23 8 0.001058620 0.006351443 0.004763528 ------------------------------------------------------------------- Cartesian Forces: Max 0.119899344 RMS 0.035701308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.173283308 RMS 0.037532331 Search for a local minimum. Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.53D-01 DEPred=-2.60D-01 R= 5.86D-01 SS= 1.41D+00 RLast= 4.01D-01 DXNew= 5.0454D-01 1.2019D+00 Trust test= 5.86D-01 RLast= 4.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00410 0.00785 0.00976 0.01173 0.01476 Eigenvalues --- 0.01542 0.01630 0.01716 0.01814 0.02083 Eigenvalues --- 0.02118 0.02142 0.02435 0.02837 0.03499 Eigenvalues --- 0.04466 0.05443 0.05802 0.06390 0.08064 Eigenvalues --- 0.08649 0.09903 0.11536 0.15545 0.15947 Eigenvalues --- 0.15993 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.17964 0.19585 0.20279 0.21353 0.21997 Eigenvalues --- 0.23179 0.24954 0.26864 0.29511 0.30424 Eigenvalues --- 0.31008 0.31023 0.31023 0.32345 0.32983 Eigenvalues --- 0.33555 0.33556 0.33682 0.33682 0.33783 Eigenvalues --- 0.34751 0.34753 0.37489 0.41432 0.42845 Eigenvalues --- 0.50909 0.53806 0.55557 0.93397 0.96787 Eigenvalues --- 1.714501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.06106049D-01 EMin= 4.10403271D-03 Quartic linear search produced a step of 0.65045. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.20324146 RMS(Int)= 0.02476996 Iteration 2 RMS(Cart)= 0.06054806 RMS(Int)= 0.00484601 Iteration 3 RMS(Cart)= 0.00203050 RMS(Int)= 0.00465810 Iteration 4 RMS(Cart)= 0.00001196 RMS(Int)= 0.00465810 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00465810 Iteration 1 RMS(Cart)= 0.00135439 RMS(Int)= 0.00021999 Iteration 2 RMS(Cart)= 0.00017402 RMS(Int)= 0.00023271 Iteration 3 RMS(Cart)= 0.00002583 RMS(Int)= 0.00023659 Iteration 4 RMS(Cart)= 0.00000384 RMS(Int)= 0.00023720 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00023730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54536 0.04053 0.00607 0.04918 0.05534 2.60070 R2 2.71429 -0.01603 -0.01440 -0.02513 -0.03936 2.67493 R3 2.07995 0.00360 0.00082 0.00555 0.00637 2.08632 R4 2.82169 0.00994 0.01406 0.01695 0.03034 2.85203 R5 2.08217 0.00275 0.00086 0.00427 0.00513 2.08730 R6 3.96842 0.17328 0.00000 0.00000 0.00000 3.96843 R7 2.87230 0.00314 -0.00200 0.00564 0.00351 2.87581 R8 2.24058 0.08366 0.07409 0.13733 0.20520 2.44578 R9 2.12708 -0.00096 0.00026 -0.00147 -0.00120 2.12588 R10 2.82600 0.01190 0.01686 0.01925 0.03582 2.86182 R11 2.10359 -0.00399 -0.01502 -0.00806 -0.02308 2.08051 R12 2.12716 0.00009 0.00031 0.00018 0.00050 2.12766 R13 2.54379 0.01881 0.00505 0.02200 0.02707 2.57086 R14 2.08218 0.00263 0.00086 0.00410 0.00496 2.08715 R15 3.97238 0.16940 0.00000 0.00000 0.00000 3.97238 R16 2.07945 0.00015 0.00050 0.00029 0.00079 2.08024 R17 2.69002 0.14319 0.10378 0.27060 0.36665 3.05668 R18 2.67988 0.00726 0.01084 0.01156 0.02335 2.70324 R19 2.81954 0.01285 -0.00665 0.02091 0.01558 2.83512 R20 2.30928 -0.00474 0.00682 -0.00142 0.00540 2.31468 R21 2.68714 0.00499 0.01556 0.00770 0.02247 2.70961 R22 2.81906 -0.04061 -0.00697 -0.06717 -0.07339 2.74567 R23 2.32593 0.03983 0.01765 0.03880 0.05645 2.38238 R24 2.59232 0.03021 0.02845 0.04338 0.07181 2.66413 R25 2.06364 0.00050 0.00186 0.00102 0.00288 2.06653 R26 2.06298 0.00260 0.00143 0.00408 0.00551 2.06849 A1 2.09267 -0.00940 -0.00883 -0.01498 -0.02531 2.06736 A2 2.13420 0.00430 0.00462 0.00663 0.01150 2.14570 A3 2.05625 0.00491 0.00417 0.00791 0.01211 2.06837 A4 2.18417 0.03230 0.01992 0.06218 0.07990 2.26407 A5 2.10358 -0.01516 -0.00973 -0.02936 -0.03915 2.06444 A6 1.99534 -0.01745 -0.01026 -0.03369 -0.04420 1.95114 A7 2.00794 -0.03373 -0.01005 -0.06590 -0.07595 1.93199 A8 1.85906 0.06590 -0.01739 0.13394 0.10877 1.96784 A9 1.88015 0.00119 -0.00371 0.01147 0.01129 1.89144 A10 1.95248 -0.03835 0.03250 -0.07751 -0.03900 1.91348 A11 1.90193 0.01794 -0.00037 0.02705 0.02431 1.92624 A12 1.85495 -0.01029 -0.00117 -0.02349 -0.02474 1.83021 A13 2.00244 0.00849 -0.01363 0.01616 0.00046 2.00290 A14 1.90758 -0.01216 0.00331 -0.02230 -0.01874 1.88884 A15 1.91707 0.01135 0.00946 0.02204 0.03253 1.94960 A16 1.89153 0.00763 0.00369 0.01495 0.01947 1.91101 A17 1.90245 -0.00992 0.01083 -0.01779 -0.00669 1.89576 A18 1.83519 -0.00679 -0.01403 -0.01599 -0.03005 1.80514 A19 2.18635 0.02089 0.02134 0.03623 0.05461 2.24096 A20 1.99436 -0.01140 -0.01090 -0.02024 -0.03188 1.96248 A21 2.10208 -0.01042 -0.01071 -0.01825 -0.02993 2.07214 A22 2.09198 -0.02023 -0.00928 -0.03760 -0.04811 2.04387 A23 2.05667 0.01089 0.00444 0.02033 0.02533 2.08200 A24 2.13454 0.00934 0.00484 0.01726 0.02257 2.15711 A25 1.92672 0.09126 0.01316 0.14038 0.12234 2.04906 A26 1.87586 0.00708 -0.00882 0.01287 0.00402 1.87988 A27 2.05593 -0.00704 0.00869 -0.01210 -0.00356 2.05237 A28 2.35122 -0.00016 0.00001 -0.00098 -0.00121 2.35001 A29 1.89216 -0.01810 0.01014 -0.03471 -0.02736 1.86480 A30 1.51338 -0.00788 0.07409 -0.01547 0.07015 1.58353 A31 1.99167 -0.07359 -0.08776 -0.16064 -0.25859 1.73308 A32 1.26172 0.10042 0.04364 0.21920 0.26974 1.53147 A33 1.87883 0.02508 -0.00689 0.04514 0.03977 1.91860 A34 2.03835 0.01430 -0.00274 0.02579 0.00956 2.04791 A35 2.36481 -0.04089 0.00885 -0.07438 -0.05916 2.30565 A36 1.88423 -0.00282 -0.00030 -0.00752 -0.01109 1.87314 A37 2.12317 0.00076 0.00018 0.00248 0.00413 2.12729 A38 2.27579 0.00205 0.00012 0.00500 0.00669 2.28248 A39 1.89149 -0.01329 0.00443 -0.02051 -0.01953 1.87196 A40 2.11663 0.00013 -0.00407 -0.00325 -0.00997 2.10666 A41 2.27312 0.01086 -0.00162 0.01816 0.01314 2.28627 D1 -0.02092 -0.04242 -0.01364 -0.10363 -0.11847 -0.13939 D2 3.13617 -0.01558 -0.00352 -0.03095 -0.03539 3.10078 D3 3.13215 -0.02233 -0.00618 -0.05750 -0.06519 3.06695 D4 0.00605 0.00450 0.00394 0.01518 0.01789 0.02394 D5 0.01097 0.00950 0.00699 0.01987 0.02492 0.03589 D6 -3.13030 0.01703 0.00720 0.04024 0.04579 -3.08452 D7 -3.14158 -0.00970 -0.00014 -0.02423 -0.02595 3.11565 D8 0.00032 -0.00216 0.00007 -0.00385 -0.00508 -0.00476 D9 -0.00208 0.02987 -0.00098 0.07837 0.07840 0.07632 D10 2.17208 0.00796 0.02095 0.03623 0.05489 2.22696 D11 -2.12688 0.02828 0.00920 0.07876 0.08854 -2.03834 D12 3.12487 0.00449 -0.01055 0.00964 -0.00043 3.12444 D13 -0.98416 -0.01742 0.01137 -0.03251 -0.02394 -1.00810 D14 1.00007 0.00290 -0.00038 0.01002 0.00972 1.00979 D15 0.03150 0.01128 0.01999 0.02065 0.03780 0.06930 D16 2.15976 0.01792 0.01778 0.03449 0.04922 2.20898 D17 -2.11843 0.00926 0.00806 0.01502 0.02017 -2.09826 D18 -2.09282 -0.02082 0.02472 -0.04696 -0.01963 -2.11245 D19 0.03544 -0.01418 0.02251 -0.03313 -0.00822 0.02722 D20 2.04043 -0.02285 0.01280 -0.05260 -0.03726 2.00317 D21 2.14447 0.00330 0.00783 0.01091 0.01877 2.16325 D22 -2.01045 0.00994 0.00562 0.02474 0.03019 -1.98026 D23 -0.00546 0.00128 -0.00409 0.00527 0.00115 -0.00432 D24 -0.88332 0.03214 -0.00828 0.10255 0.10185 -0.78147 D25 1.32453 0.01124 -0.01142 0.06373 0.05491 1.37944 D26 -2.88472 0.00536 0.00473 0.03901 0.04896 -2.83576 D27 -0.04413 -0.04439 -0.02834 -0.10359 -0.13232 -0.17645 D28 3.12813 -0.00896 -0.00844 -0.01805 -0.02730 3.10083 D29 -2.18109 -0.04021 -0.02607 -0.09706 -0.12304 -2.30413 D30 0.99118 -0.00479 -0.00617 -0.01152 -0.01802 0.97315 D31 2.11362 -0.03110 -0.01708 -0.07688 -0.09427 2.01935 D32 -0.99730 0.00432 0.00282 0.00865 0.01074 -0.98655 D33 0.02317 0.03456 0.01504 0.08545 0.09899 0.12216 D34 -3.11876 0.02667 0.01482 0.06414 0.07714 -3.04162 D35 3.13233 -0.00287 -0.00601 -0.00495 -0.01164 3.12069 D36 -0.00960 -0.01075 -0.00623 -0.02626 -0.03349 -0.04309 D37 -1.86051 0.05430 -0.07547 0.17272 0.11645 -1.74406 D38 0.02232 0.07212 -0.04817 0.20183 0.15930 0.18162 D39 2.33719 0.06050 -0.02031 0.19277 0.15414 2.49133 D40 -0.03622 -0.01195 -0.02358 -0.02282 -0.04901 -0.08524 D41 3.12292 -0.00659 -0.01210 -0.01336 -0.02706 3.09587 D42 0.06191 0.02661 0.04030 0.05976 0.09905 0.16096 D43 -3.14011 -0.00893 0.00098 -0.02656 -0.02346 3.11961 D44 -3.10154 0.01985 0.02602 0.04786 0.07168 -3.02986 D45 -0.02037 -0.01569 -0.01331 -0.03846 -0.05084 -0.07121 D46 1.99460 -0.08433 -0.07001 -0.19038 -0.26467 1.72993 D47 0.00008 -0.00635 0.00005 -0.01995 -0.01838 -0.01829 D48 -3.09715 0.02300 0.02893 0.04629 0.07700 -3.02015 D49 -1.60794 0.04667 -0.02833 0.11146 0.08484 -1.52310 D50 1.53604 0.05279 -0.02679 0.12983 0.10503 1.64107 D51 0.03936 0.02345 0.02563 0.05824 0.08147 0.12084 D52 -3.09984 0.02958 0.02717 0.07660 0.10166 -2.99818 D53 3.12446 -0.01119 -0.01116 -0.02116 -0.02957 3.09489 D54 -0.01474 -0.00506 -0.00962 -0.00279 -0.00938 -0.02413 D55 -0.06098 -0.02977 -0.03970 -0.07031 -0.10793 -0.16891 D56 -3.13490 0.01065 0.00434 0.02755 0.03316 -3.10174 D57 3.07794 -0.03663 -0.04142 -0.09085 -0.13057 2.94737 D58 0.00402 0.00380 0.00262 0.00702 0.01051 0.01453 Item Value Threshold Converged? Maximum Force 0.133891 0.000450 NO RMS Force 0.030633 0.000300 NO Maximum Displacement 1.020765 0.001800 NO RMS Displacement 0.240786 0.001200 NO Predicted change in Energy=-2.523328D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119232 1.005814 -0.820855 2 6 0 -0.073981 1.687047 -0.742295 3 6 0 -1.488625 1.164827 -0.804299 4 6 0 -1.498192 -0.355431 -0.872380 5 6 0 -0.133406 -1.003526 -0.768587 6 6 0 1.089659 -0.409360 -0.811890 7 1 0 2.100172 1.512326 -0.830575 8 1 0 -0.045369 2.790750 -0.709888 9 1 0 -2.212184 1.560036 0.193377 10 1 0 -2.146049 -0.732105 -0.065841 11 1 0 -0.188423 -2.106557 -0.780812 12 1 0 2.038221 -0.967905 -0.819361 13 1 0 -2.002450 -0.727157 -1.807910 14 1 0 -1.987904 1.600569 -1.713362 15 6 0 -1.330220 -0.806302 1.712570 16 8 0 -2.254422 0.261974 1.938272 17 6 0 -1.552445 1.482737 1.668218 18 6 0 -0.178469 1.191936 1.295829 19 6 0 -0.063370 -0.208027 1.175910 20 1 0 0.567404 1.982707 1.176550 21 1 0 0.800169 -0.840483 0.946916 22 8 0 -2.145233 2.562764 1.935630 23 8 0 -1.716266 -1.947128 1.935736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376229 0.000000 3 C 2.612753 1.509231 0.000000 4 C 2.950687 2.493395 1.521812 0.000000 5 C 2.368392 2.691357 2.557273 1.514411 0.000000 6 C 1.415512 2.398712 3.020872 2.589120 1.360439 7 H 1.104034 2.182948 3.605677 4.054441 3.364851 8 H 2.134152 1.104550 2.176127 3.469230 3.795751 9 H 3.526210 2.337418 1.294251 2.305349 3.437810 10 H 3.775245 3.256279 2.139130 1.100958 2.149012 11 H 3.376154 3.795525 3.520373 2.188680 1.104470 12 H 2.177179 3.393538 4.121578 3.589450 2.172512 13 H 3.704371 3.268472 2.202465 1.125909 2.156362 14 H 3.287035 2.147919 1.124965 2.184721 3.333628 15 C 3.962553 3.717699 3.200792 2.629347 2.761774 16 O 4.421269 3.737726 2.987187 2.975372 3.664325 17 C 3.682499 2.835167 2.493689 3.136311 3.759414 18 C 2.489784 2.100000 2.475436 2.972734 3.013950 19 C 2.618975 2.696466 2.799519 2.505182 2.102092 20 H 2.290952 2.044690 2.969840 3.732519 3.632117 21 H 2.575972 3.163222 3.510926 2.971124 1.959871 22 O 4.547420 3.496890 3.145246 4.101152 4.907000 23 O 4.935454 4.803766 4.152574 3.235208 3.272490 6 7 8 9 10 6 C 0.000000 7 H 2.171258 0.000000 8 H 3.396969 2.500455 0.000000 9 H 3.973820 4.432512 2.650591 0.000000 10 H 3.336249 4.863402 4.151887 2.307700 0.000000 11 H 2.124838 4.282109 4.899909 4.299831 2.496518 12 H 1.100817 2.481029 4.298931 5.047975 4.258111 13 H 3.264075 4.775141 4.172707 3.046373 1.747985 14 H 3.784688 4.183236 2.489365 1.920312 2.860193 15 C 3.519413 4.859137 4.523044 2.947094 1.958016 16 O 4.381433 5.309650 4.276374 2.175180 2.239733 17 C 4.087992 4.425658 3.104443 1.617525 2.874865 18 C 2.935094 3.133121 2.568428 2.342412 3.070416 19 C 2.306807 3.415628 3.542488 2.951071 2.480757 20 H 3.154144 2.568888 2.141746 2.978488 4.034423 21 H 1.833867 3.222606 4.079925 3.924867 3.117310 22 O 5.181400 5.174820 3.385288 2.011316 3.855132 23 O 4.217510 5.846836 5.677914 3.947397 2.380610 11 12 13 14 15 11 H 0.000000 12 H 2.501191 0.000000 13 H 2.499673 4.166798 0.000000 14 H 4.224993 4.858598 2.329691 0.000000 15 C 3.035015 4.217011 3.584960 4.238230 0.000000 16 O 4.155924 5.248230 3.882750 3.898372 1.430491 17 C 4.554265 5.008650 4.143622 3.411539 2.300229 18 C 3.897768 3.748687 4.079586 3.535007 2.343749 19 C 2.729252 2.995865 3.596207 3.914428 1.500281 20 H 4.596153 3.853968 4.780639 3.876497 3.415679 21 H 2.359089 2.160727 3.931486 4.561707 2.264056 22 O 5.745495 6.128366 4.985785 3.776998 3.473414 23 O 3.120794 4.758740 3.947799 5.096652 1.224875 16 17 18 19 20 16 O 0.000000 17 C 1.433863 0.000000 18 C 2.363714 1.452945 0.000000 19 C 2.367024 2.306164 1.409796 0.000000 20 H 3.391732 2.232816 1.093559 2.279735 0.000000 21 H 3.395397 3.384143 2.282587 1.094596 2.842061 22 O 2.303381 1.260699 2.481264 3.548043 2.875946 23 O 2.273708 3.444180 3.553593 2.516718 4.608157 21 22 23 21 H 0.000000 22 O 4.608149 0.000000 23 O 2.921451 4.530246 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.204468 0.841966 -0.612839 2 6 0 -1.290556 1.480395 0.194119 3 6 0 -0.456619 0.933730 1.327028 4 6 0 -0.654199 -0.568989 1.463800 5 6 0 -1.542035 -1.190782 0.406179 6 6 0 -2.320866 -0.565530 -0.517551 7 1 0 -2.807463 1.370398 -1.371817 8 1 0 -1.174080 2.573815 0.089732 9 1 0 0.803600 1.196229 1.192760 10 1 0 0.335932 -1.049868 1.441377 11 1 0 -1.625997 -2.286456 0.517102 12 1 0 -3.008141 -1.096119 -1.194253 13 1 0 -1.056188 -0.845438 2.478517 14 1 0 -0.760820 1.456522 2.275552 15 6 0 1.115551 -1.303509 -0.336736 16 8 0 2.000713 -0.290529 0.149745 17 6 0 1.459649 0.969807 -0.268308 18 6 0 0.246969 0.756724 -1.039704 19 6 0 -0.059312 -0.617595 -0.969240 20 1 0 -0.254023 1.574050 -1.565877 21 1 0 -0.863020 -1.198781 -1.432290 22 8 0 2.158552 1.997943 -0.058939 23 8 0 1.421425 -2.471371 -0.129717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2401232 0.9676526 0.7062679 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 478.5920187613 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) = 0.718250170600E-01 A.U. after 18 cycles Convg = 0.4524D-08 -V/T = 1.0015 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 0.000093474 0.003760842 -0.026716641 2 6 -0.015086373 0.019383559 -0.015901238 3 6 -0.008749078 0.004243171 -0.001909154 4 6 0.014645695 0.005474514 -0.026709394 5 6 -0.038568387 -0.019708040 -0.034427961 6 6 0.016547109 0.015274776 -0.054236218 7 1 -0.005318091 0.001802700 -0.000929002 8 1 0.000676665 0.002877568 -0.003673426 9 1 0.026739405 -0.019044816 -0.083778302 10 1 -0.015194339 -0.009351519 0.000694591 11 1 -0.001253091 -0.001601561 0.002858521 12 1 -0.001414764 -0.002052179 -0.000692275 13 1 0.003991415 0.003901399 -0.003558587 14 1 0.000166760 -0.000931185 0.004823276 15 6 -0.003004969 0.006492531 0.007430672 16 8 0.015661277 0.004310566 0.005626938 17 6 -0.048059840 0.048244221 0.064095518 18 6 0.026284517 -0.038055309 0.012317377 19 6 -0.008811737 0.016081638 0.082862197 20 1 0.004868953 -0.000049616 0.025398335 21 1 0.007908701 -0.000399284 0.047061374 22 8 0.025046565 -0.055614099 -0.003114677 23 8 0.002830132 0.014960121 0.002478077 ------------------------------------------------------------------- Cartesian Forces: Max 0.083778302 RMS 0.025039610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.118067863 RMS 0.022902499 Search for a local minimum. Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.12D-01 DEPred=-2.52D-01 R= 4.42D-01 Trust test= 4.42D-01 RLast= 8.71D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.00750 0.00981 0.01338 0.01442 Eigenvalues --- 0.01613 0.01637 0.01721 0.02015 0.02112 Eigenvalues --- 0.02132 0.02190 0.02439 0.03194 0.03519 Eigenvalues --- 0.04655 0.05528 0.05882 0.07203 0.08713 Eigenvalues --- 0.09964 0.11387 0.13094 0.15503 0.15885 Eigenvalues --- 0.15934 0.15964 0.15986 0.15994 0.16434 Eigenvalues --- 0.19113 0.19238 0.20943 0.21854 0.22010 Eigenvalues --- 0.23348 0.25001 0.29234 0.29638 0.30988 Eigenvalues --- 0.31021 0.31023 0.32242 0.32808 0.33539 Eigenvalues --- 0.33556 0.33676 0.33679 0.33696 0.34749 Eigenvalues --- 0.34751 0.37291 0.40646 0.42813 0.50127 Eigenvalues --- 0.50721 0.52486 0.56167 0.92057 0.97559 Eigenvalues --- 1.119861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04777253D-01 EMin= 4.29372319D-03 Quartic linear search produced a step of -0.12474. Iteration 1 RMS(Cart)= 0.14279499 RMS(Int)= 0.00974918 Iteration 2 RMS(Cart)= 0.01125498 RMS(Int)= 0.00208472 Iteration 3 RMS(Cart)= 0.00008853 RMS(Int)= 0.00208286 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00208286 Iteration 1 RMS(Cart)= 0.00021265 RMS(Int)= 0.00003690 Iteration 2 RMS(Cart)= 0.00003035 RMS(Int)= 0.00003912 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00003981 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00003992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60070 -0.01552 -0.00690 0.01056 0.00366 2.60436 R2 2.67493 -0.01053 0.00491 -0.01923 -0.01451 2.66042 R3 2.08632 -0.00389 -0.00079 -0.00366 -0.00445 2.08187 R4 2.85203 -0.02188 -0.00379 -0.04487 -0.04884 2.80320 R5 2.08730 0.00279 -0.00064 0.00725 0.00661 2.09391 R6 3.96843 0.09853 0.00000 0.00000 0.00000 3.96842 R7 2.87581 -0.02614 -0.00044 -0.04687 -0.04741 2.82840 R8 2.44578 -0.07607 -0.02560 -0.13908 -0.16499 2.28079 R9 2.12588 -0.00433 0.00015 -0.00956 -0.00941 2.11646 R10 2.86182 -0.02206 -0.00447 -0.04052 -0.04458 2.81724 R11 2.08051 0.01265 0.00288 0.03356 0.03644 2.11695 R12 2.12766 -0.00012 -0.00006 -0.00041 -0.00047 2.12719 R13 2.57086 0.02156 -0.00338 0.03804 0.03449 2.60535 R14 2.08715 0.00163 -0.00062 0.00505 0.00443 2.09158 R15 3.97238 0.11807 0.00000 0.00000 0.00000 3.97238 R16 2.08024 -0.00017 -0.00010 -0.00061 -0.00071 2.07954 R17 3.05668 0.04672 -0.04574 0.19731 0.15138 3.20806 R18 2.70324 -0.01785 -0.00291 -0.03094 -0.03524 2.66800 R19 2.83512 -0.01000 -0.00194 0.00445 0.00285 2.83797 R20 2.31468 -0.01437 -0.00067 -0.01848 -0.01915 2.29552 R21 2.70961 -0.01584 -0.00280 -0.03517 -0.03913 2.67048 R22 2.74567 0.05487 0.00915 0.06751 0.07744 2.82311 R23 2.38238 -0.06008 -0.00704 -0.03379 -0.04083 2.34155 R24 2.66413 0.01926 -0.00896 0.02852 0.02130 2.68543 R25 2.06653 0.00051 -0.00036 -0.00028 -0.00064 2.06589 R26 2.06849 -0.00338 -0.00069 -0.00433 -0.00502 2.06347 A1 2.06736 -0.01084 0.00316 -0.03319 -0.03288 2.03448 A2 2.14570 0.00141 -0.00143 0.00293 0.00232 2.14802 A3 2.06837 0.00927 -0.00151 0.02735 0.02707 2.09544 A4 2.26407 -0.00096 -0.00997 0.01128 -0.00373 2.26033 A5 2.06444 -0.00113 0.00488 -0.01298 -0.01021 2.05422 A6 1.95114 0.00071 0.00551 -0.01031 -0.00627 1.94487 A7 1.93199 0.02413 0.00947 0.01957 0.02512 1.95712 A8 1.96784 -0.03053 -0.01357 -0.02963 -0.04137 1.92647 A9 1.89144 -0.00641 -0.00141 0.01454 0.01148 1.90292 A10 1.91348 0.00805 0.00486 -0.04542 -0.04188 1.87160 A11 1.92624 0.00104 -0.00303 0.04665 0.04486 1.97110 A12 1.83021 0.00241 0.00309 -0.00411 0.00000 1.83021 A13 2.00290 -0.02139 -0.00006 -0.03315 -0.03589 1.96701 A14 1.88884 0.00436 0.00234 -0.01273 -0.00941 1.87943 A15 1.94960 0.00807 -0.00406 0.03180 0.02846 1.97806 A16 1.91101 0.00706 -0.00243 0.02562 0.02321 1.93422 A17 1.89576 0.00821 0.00083 -0.00123 0.00128 1.89704 A18 1.80514 -0.00451 0.00375 -0.00725 -0.00391 1.80123 A19 2.24096 0.00652 -0.00681 0.01996 0.00817 2.24912 A20 1.96248 -0.00539 0.00398 -0.02225 -0.01915 1.94333 A21 2.07214 -0.00277 0.00373 -0.01378 -0.01076 2.06139 A22 2.04387 -0.00101 0.00600 -0.01913 -0.01708 2.02680 A23 2.08200 0.00285 -0.00316 0.01741 0.01429 2.09628 A24 2.15711 -0.00206 -0.00282 -0.00006 -0.00248 2.15463 A25 2.04906 0.02080 -0.01526 0.02101 0.00325 2.05231 A26 1.87988 0.01143 -0.00050 0.04321 0.04235 1.92223 A27 2.05237 -0.00932 0.00044 -0.03687 -0.03849 2.01388 A28 2.35001 -0.00146 0.00015 -0.00230 -0.00431 2.34569 A29 1.86480 0.01600 0.00341 -0.00773 -0.00463 1.86017 A30 1.58353 0.02634 -0.00875 0.03956 0.02870 1.61223 A31 1.73308 0.01386 0.03226 -0.03244 -0.00089 1.73219 A32 1.53147 -0.02348 -0.03365 0.06783 0.03512 1.56658 A33 1.91860 -0.01424 -0.00496 0.01251 0.00790 1.92650 A34 2.04791 -0.01405 -0.00119 -0.02357 -0.02465 2.02327 A35 2.30565 0.02619 0.00738 -0.00136 0.00397 2.30962 A36 1.87314 -0.00830 0.00138 -0.01325 -0.01533 1.85781 A37 2.12729 0.00157 -0.00052 -0.00352 -0.01418 2.11312 A38 2.28248 0.00595 -0.00083 0.01148 -0.00084 2.28164 A39 1.87196 -0.00304 0.00244 -0.02228 -0.01938 1.85258 A40 2.10666 -0.00525 0.00124 -0.02321 -0.02722 2.07944 A41 2.28627 0.00380 -0.00164 0.01383 0.00639 2.29265 D1 -0.13939 -0.01581 0.01478 -0.17920 -0.16191 -0.30130 D2 3.10078 0.00325 0.00441 -0.01186 -0.00593 3.09485 D3 3.06695 -0.01322 0.00813 -0.12680 -0.11665 2.95030 D4 0.02394 0.00584 -0.00223 0.04054 0.03933 0.06327 D5 0.03589 -0.00595 -0.00311 -0.03196 -0.03314 0.00275 D6 -3.08452 0.00534 -0.00571 0.05836 0.05408 -3.03043 D7 3.11565 -0.00867 0.00324 -0.08280 -0.07780 3.03785 D8 -0.00476 0.00262 0.00063 0.00752 0.00942 0.00466 D9 0.07632 0.02081 -0.00978 0.20400 0.19559 0.27191 D10 2.22696 0.02720 -0.00685 0.13786 0.13050 2.35746 D11 -2.03834 0.00877 -0.01104 0.12503 0.11419 -1.92414 D12 3.12444 0.00266 0.00005 0.04511 0.04719 -3.11156 D13 -1.00810 0.00905 0.00299 -0.02103 -0.01791 -1.02601 D14 1.00979 -0.00938 -0.00121 -0.03386 -0.03421 0.97557 D15 0.06930 -0.00388 -0.00471 -0.03351 -0.03816 0.03114 D16 2.20898 -0.00608 -0.00614 -0.03265 -0.03920 2.16978 D17 -2.09826 -0.00471 -0.00252 -0.03183 -0.03435 -2.13261 D18 -2.11245 0.01253 0.00245 0.02295 0.02620 -2.08625 D19 0.02722 0.01033 0.00102 0.02380 0.02516 0.05238 D20 2.00317 0.01169 0.00465 0.02462 0.03001 2.03318 D21 2.16325 0.00439 -0.00234 0.02763 0.02624 2.18949 D22 -1.98026 0.00219 -0.00377 0.02849 0.02520 -1.95506 D23 -0.00432 0.00355 -0.00014 0.02931 0.03006 0.02574 D24 -0.78147 -0.02428 -0.01270 0.01586 0.00208 -0.77939 D25 1.37944 -0.00871 -0.00685 -0.01358 -0.02226 1.35718 D26 -2.83576 -0.00218 -0.00611 0.01631 0.00932 -2.82644 D27 -0.17645 -0.01694 0.01651 -0.16374 -0.14743 -0.32388 D28 3.10083 -0.00209 0.00341 -0.01946 -0.01623 3.08460 D29 -2.30413 -0.01297 0.01535 -0.14333 -0.12733 -2.43146 D30 0.97315 0.00188 0.00225 0.00095 0.00387 0.97703 D31 2.01935 -0.01553 0.01176 -0.14720 -0.13540 1.88395 D32 -0.98655 -0.00069 -0.00134 -0.00292 -0.00420 -0.99075 D33 0.12216 0.02409 -0.01235 0.20379 0.19159 0.31375 D34 -3.04162 0.01233 -0.00962 0.10944 0.10136 -2.94026 D35 3.12069 0.00833 0.00145 0.05132 0.05243 -3.11007 D36 -0.04309 -0.00343 0.00418 -0.04303 -0.03780 -0.08089 D37 -1.74406 -0.04183 -0.01453 -0.07662 -0.09286 -1.83692 D38 0.18162 -0.05054 -0.01987 -0.05922 -0.07960 0.10202 D39 2.49133 -0.02692 -0.01923 -0.05113 -0.06857 2.42277 D40 -0.08524 0.00193 0.00611 0.00100 0.00739 -0.07785 D41 3.09587 -0.01189 0.00338 -0.08519 -0.08038 3.01549 D42 0.16096 -0.00735 -0.01236 -0.04508 -0.05788 0.10308 D43 3.11961 -0.02900 0.00293 -0.19945 -0.19559 2.92402 D44 -3.02986 0.00969 -0.00894 0.06149 0.05237 -2.97749 D45 -0.07121 -0.01195 0.00634 -0.09289 -0.08533 -0.15654 D46 1.72993 0.02692 0.03301 0.02179 0.05383 1.78375 D47 -0.01829 0.00348 0.00229 0.04076 0.04317 0.02488 D48 -3.02015 0.01420 -0.00960 0.11876 0.10698 -2.91317 D49 -1.52310 -0.04042 -0.01058 -0.10408 -0.11375 -1.63686 D50 1.64107 -0.00838 -0.01310 0.11470 0.10030 1.74137 D51 0.12084 -0.00947 -0.01016 -0.07112 -0.08145 0.03939 D52 -2.99818 0.02258 -0.01268 0.14765 0.13261 -2.86557 D53 3.09489 -0.02758 0.00369 -0.16677 -0.16238 2.93251 D54 -0.02413 0.00446 0.00117 0.05200 0.05168 0.02755 D55 -0.16891 0.01108 0.01346 0.07478 0.08617 -0.08273 D56 -3.10174 0.03722 -0.00414 0.25700 0.25294 -2.84880 D57 2.94737 -0.02496 0.01629 -0.17086 -0.15668 2.79069 D58 0.01453 0.00119 -0.00131 0.01137 0.01009 0.02462 Item Value Threshold Converged? Maximum Force 0.079611 0.000450 NO RMS Force 0.018350 0.000300 NO Maximum Displacement 0.752728 0.001800 NO RMS Displacement 0.140776 0.001200 NO Predicted change in Energy=-9.060368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098633 1.116029 -0.916470 2 6 0 -0.121286 1.731909 -0.738044 3 6 0 -1.489052 1.175943 -0.881417 4 6 0 -1.489637 -0.320553 -0.907477 5 6 0 -0.125892 -0.899425 -0.741180 6 6 0 1.099167 -0.291805 -0.916743 7 1 0 2.051214 1.668235 -0.953223 8 1 0 -0.137197 2.838767 -0.689239 9 1 0 -2.181053 1.517714 0.046503 10 1 0 -2.174419 -0.674769 -0.094738 11 1 0 -0.159208 -2.005162 -0.705473 12 1 0 2.050797 -0.843459 -0.949213 13 1 0 -1.952721 -0.750087 -1.839228 14 1 0 -1.974411 1.628363 -1.783696 15 6 0 -1.404451 -0.834319 1.807560 16 8 0 -2.274668 0.271579 1.921627 17 6 0 -1.512843 1.418626 1.603946 18 6 0 -0.116119 1.031616 1.241744 19 6 0 -0.064786 -0.387459 1.296698 20 1 0 0.686027 1.773883 1.214646 21 1 0 0.780041 -1.077563 1.345242 22 8 0 -2.029465 2.508152 1.889227 23 8 0 -1.860825 -1.896712 2.179899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378167 0.000000 3 C 2.588615 1.483387 0.000000 4 C 2.960235 2.472588 1.496723 0.000000 5 C 2.364793 2.631340 2.486971 1.490822 0.000000 6 C 1.407835 2.369991 2.975636 2.588980 1.378693 7 H 1.101677 2.184058 3.575050 4.061403 3.373074 8 H 2.132307 1.108047 2.151610 3.443547 3.738570 9 H 3.441658 2.214506 1.206942 2.183428 3.269051 10 H 3.820349 3.228203 2.124553 1.120241 2.159820 11 H 3.371723 3.737405 3.452372 2.156097 1.106814 12 H 2.178826 3.375656 4.075918 3.579085 2.187324 13 H 3.693864 3.275220 2.200451 1.125658 2.136660 14 H 3.233908 2.130301 1.119984 2.191126 3.300541 15 C 4.182060 3.835641 3.358409 2.764532 2.852197 16 O 4.488547 3.720681 3.048298 2.995117 3.616495 17 C 3.641959 2.742170 2.497296 3.054918 3.577235 18 C 2.478031 2.100000 2.532506 2.886878 2.767852 19 C 2.917557 2.938553 3.035942 2.625465 2.102092 20 H 2.268187 2.113413 3.079282 3.691014 3.410432 21 H 3.166811 3.611870 3.896804 3.286221 2.281580 22 O 4.426617 3.338601 3.121425 4.014292 4.706827 23 O 5.236649 4.970641 4.353283 3.486251 3.540801 6 7 8 9 10 6 C 0.000000 7 H 2.179330 0.000000 8 H 3.373550 2.495791 0.000000 9 H 3.868081 4.351344 2.542409 0.000000 10 H 3.396869 4.907406 4.104709 2.197037 0.000000 11 H 2.136290 4.294320 4.844005 4.130857 2.490787 12 H 1.100443 2.511697 4.291118 4.947236 4.314051 13 H 3.221028 4.760754 4.183117 2.958215 1.760133 14 H 3.726330 4.110587 2.457288 1.845148 2.863039 15 C 3.739553 5.081960 4.618604 3.039160 2.058408 16 O 4.444830 5.378537 4.239795 2.253377 2.229653 17 C 4.012735 4.393622 3.027854 1.697631 2.775880 18 C 2.808457 3.149682 2.644794 2.434922 2.989069 19 C 2.502651 3.710186 3.789159 3.109865 2.543461 20 H 2.996761 2.564089 2.331621 3.106498 3.986544 21 H 2.415747 3.799767 4.507558 4.146115 3.311287 22 O 5.049908 5.043503 3.215350 2.097518 3.753414 23 O 4.574545 6.150556 5.798931 4.038840 2.601049 11 12 13 14 15 11 H 0.000000 12 H 2.508602 0.000000 13 H 2.465219 4.102317 0.000000 14 H 4.202383 4.796724 2.379196 0.000000 15 C 3.039216 4.420251 3.688734 4.391671 0.000000 16 O 4.069444 5.309867 3.910432 3.957326 1.411843 17 C 4.346040 4.933070 4.092951 3.425368 2.264723 18 C 3.607704 3.607177 4.004992 3.600367 2.337020 19 C 2.575765 3.118934 3.678292 4.147171 1.501787 20 H 4.322321 3.659968 4.760206 4.011129 3.394756 21 H 2.438864 2.633278 4.209047 4.969838 2.246088 22 O 5.531756 5.994879 4.952110 3.777224 3.401386 23 O 3.351511 5.118737 4.180499 5.305575 1.214739 16 17 18 19 20 16 O 0.000000 17 C 1.413158 0.000000 18 C 2.387306 1.493923 0.000000 19 C 2.389235 2.335212 1.421067 0.000000 20 H 3.394475 2.261149 1.093222 2.289510 0.000000 21 H 3.388754 3.399295 2.294003 1.091940 2.855983 22 O 2.250207 1.239093 2.502056 3.549030 2.892768 23 O 2.222488 3.382939 3.535426 2.506719 4.570715 21 22 23 21 H 0.000000 22 O 4.587657 0.000000 23 O 2.888222 4.417664 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403011 0.365482 -0.635879 2 6 0 -1.592722 1.184067 0.120887 3 6 0 -0.776202 0.859688 1.316090 4 6 0 -0.588427 -0.615293 1.487410 5 6 0 -1.227414 -1.407043 0.397741 6 6 0 -2.208342 -1.021275 -0.490942 7 1 0 -3.099891 0.748175 -1.398503 8 1 0 -1.698678 2.278993 -0.012079 9 1 0 0.321959 1.351312 1.220916 10 1 0 0.512938 -0.815238 1.531657 11 1 0 -1.025853 -2.489060 0.514573 12 1 0 -2.748267 -1.725496 -1.141733 13 1 0 -0.959557 -0.999919 2.478082 14 1 0 -1.233056 1.348721 2.214140 15 6 0 1.523425 -1.021471 -0.249755 16 8 0 1.998823 0.218443 0.229735 17 6 0 1.121382 1.207191 -0.269756 18 6 0 0.027775 0.576672 -1.068677 19 6 0 0.235020 -0.827349 -0.996545 20 1 0 -0.594529 1.172188 -1.741903 21 1 0 -0.156866 -1.646631 -1.602792 22 8 0 1.511335 2.378910 -0.167971 23 8 0 2.241454 -1.975736 -0.027489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2686045 0.9258611 0.6974673 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 477.0398531900 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) = 0.588679398049E-02 A.U. after 17 cycles Convg = 0.3846D-08 -V/T = 1.0001 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 0.004396942 -0.013327835 -0.021566882 2 6 -0.006704454 0.029354025 -0.007888119 3 6 -0.016571287 0.011576248 -0.002753053 4 6 0.001997530 -0.008303761 -0.017614067 5 6 -0.009100454 -0.031007478 -0.000931624 6 6 0.002446766 0.012585185 -0.017373296 7 1 -0.003848527 0.001209865 -0.000456938 8 1 0.001439620 0.001315771 0.002457293 9 1 0.010833482 -0.004908527 -0.052665264 10 1 -0.005191046 -0.007065761 -0.004375413 11 1 0.001773605 -0.001824252 0.000865807 12 1 -0.003637751 -0.001641053 -0.000662197 13 1 0.002790268 0.004489277 -0.003856756 14 1 -0.000731150 -0.002007630 -0.001854100 15 6 0.011021520 0.006889805 0.004368188 16 8 0.009550625 0.005474630 0.000754678 17 6 0.000032022 0.028547151 0.052154460 18 6 -0.001939733 -0.019904771 0.023423276 19 6 -0.009245823 0.020491678 0.016052506 20 1 0.002560781 -0.002657036 0.022892571 21 1 0.002896138 0.004684121 0.011192843 22 8 0.008753854 -0.021910678 -0.004035389 23 8 -0.003522928 -0.012058975 0.001871473 ------------------------------------------------------------------- Cartesian Forces: Max 0.052665264 RMS 0.014263375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048968531 RMS 0.010341260 Search for a local minimum. Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.59D-02 DEPred=-9.06D-02 R= 7.28D-01 SS= 1.41D+00 RLast= 7.73D-01 DXNew= 8.4853D-01 2.3190D+00 Trust test= 7.28D-01 RLast= 7.73D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00755 0.00982 0.01365 0.01575 Eigenvalues --- 0.01677 0.01725 0.02045 0.02121 0.02193 Eigenvalues --- 0.02240 0.02445 0.03012 0.03598 0.04151 Eigenvalues --- 0.04777 0.05621 0.05970 0.07512 0.08692 Eigenvalues --- 0.09677 0.11411 0.12370 0.14405 0.14609 Eigenvalues --- 0.15283 0.15608 0.15623 0.15885 0.15987 Eigenvalues --- 0.17515 0.19085 0.20592 0.21463 0.23081 Eigenvalues --- 0.24232 0.24987 0.29516 0.29693 0.31004 Eigenvalues --- 0.31023 0.31024 0.32333 0.32476 0.33537 Eigenvalues --- 0.33556 0.33672 0.33680 0.33688 0.34749 Eigenvalues --- 0.34751 0.37276 0.40271 0.42676 0.48325 Eigenvalues --- 0.51471 0.52195 0.53999 0.92013 0.96404 Eigenvalues --- 1.111841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.73790227D-02 EMin= 4.61513550D-03 Quartic linear search produced a step of 0.29733. Iteration 1 RMS(Cart)= 0.18378198 RMS(Int)= 0.01330911 Iteration 2 RMS(Cart)= 0.01841529 RMS(Int)= 0.00323179 Iteration 3 RMS(Cart)= 0.00014518 RMS(Int)= 0.00323000 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00323000 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00323000 Iteration 1 RMS(Cart)= 0.00096927 RMS(Int)= 0.00014584 Iteration 2 RMS(Cart)= 0.00011264 RMS(Int)= 0.00015327 Iteration 3 RMS(Cart)= 0.00001415 RMS(Int)= 0.00015517 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00015542 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00015545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60436 0.00832 0.00109 -0.00465 -0.00349 2.60087 R2 2.66042 0.00210 -0.00431 0.00750 0.00253 2.66295 R3 2.08187 -0.00271 -0.00132 -0.01075 -0.01207 2.06979 R4 2.80320 -0.00229 -0.01452 -0.01187 -0.02680 2.77640 R5 2.09391 0.00140 0.00197 0.00325 0.00522 2.09913 R6 3.96842 0.03826 0.00000 0.00000 0.00000 3.96842 R7 2.82840 0.01877 -0.01410 0.04957 0.03425 2.86265 R8 2.28079 -0.02111 -0.04906 -0.10203 -0.15277 2.12802 R9 2.11646 0.00100 -0.00280 0.00297 0.00017 2.11663 R10 2.81724 0.00000 -0.01325 -0.00402 -0.01513 2.80212 R11 2.11695 0.00223 0.01083 0.00564 0.01648 2.13342 R12 2.12719 0.00033 -0.00014 0.00109 0.00095 2.12814 R13 2.60535 0.00835 0.01026 0.01229 0.02191 2.62727 R14 2.09158 0.00180 0.00132 0.00426 0.00557 2.09715 R15 3.97238 0.04897 0.00000 0.00000 0.00000 3.97238 R16 2.07954 -0.00230 -0.00021 -0.00665 -0.00686 2.07267 R17 3.20806 0.04812 0.04501 0.19809 0.24108 3.44914 R18 2.66800 0.00696 -0.01048 0.01370 0.00169 2.66968 R19 2.83797 -0.00225 0.00085 -0.02227 -0.02091 2.81706 R20 2.29552 0.01244 -0.00570 0.01623 0.01054 2.30606 R21 2.67048 -0.00562 -0.01163 -0.01038 -0.02338 2.64710 R22 2.82311 -0.00288 0.02302 0.02848 0.05210 2.87521 R23 2.34155 -0.02384 -0.01214 -0.03975 -0.05189 2.28966 R24 2.68543 -0.01544 0.00633 -0.03131 -0.02195 2.66348 R25 2.06589 -0.00049 -0.00019 -0.00081 -0.00100 2.06489 R26 2.06347 -0.00022 -0.00149 -0.00238 -0.00387 2.05960 A1 2.03448 0.00763 -0.00978 0.02524 0.01005 2.04453 A2 2.14802 -0.00677 0.00069 -0.03093 -0.02897 2.11906 A3 2.09544 -0.00135 0.00805 0.00009 0.00948 2.10492 A4 2.26033 -0.01801 -0.00111 -0.09684 -0.10240 2.15793 A5 2.05422 0.00733 -0.00304 0.03757 0.03355 2.08777 A6 1.94487 0.00931 -0.00186 0.04984 0.04666 1.99153 A7 1.95712 0.00805 0.00747 0.06136 0.06410 2.02121 A8 1.92647 -0.00041 -0.01230 -0.08406 -0.09229 1.83418 A9 1.90292 -0.00094 0.00341 -0.00825 -0.00760 1.89532 A10 1.87160 -0.01029 -0.01245 -0.01197 -0.02662 1.84498 A11 1.97110 -0.00313 0.01334 -0.02035 -0.00352 1.96758 A12 1.83021 0.00644 0.00000 0.05930 0.06103 1.89124 A13 1.96701 0.00511 -0.01067 -0.00413 -0.02016 1.94685 A14 1.87943 0.00011 -0.00280 0.01363 0.01342 1.89285 A15 1.97806 -0.00239 0.00846 -0.00678 0.00184 1.97990 A16 1.93422 -0.00430 0.00690 -0.03083 -0.02423 1.90999 A17 1.89704 0.00111 0.00038 0.03724 0.04142 1.93846 A18 1.80123 -0.00036 -0.00116 -0.01168 -0.01338 1.78785 A19 2.24912 -0.01900 0.00243 -0.09082 -0.09592 2.15321 A20 1.94333 0.01059 -0.00569 0.04611 0.03631 1.97964 A21 2.06139 0.00594 -0.00320 0.01954 0.01440 2.07579 A22 2.02680 0.01066 -0.00508 0.05359 0.04284 2.06963 A23 2.09628 -0.00236 0.00425 -0.01145 -0.00561 2.09067 A24 2.15463 -0.00844 -0.00074 -0.04322 -0.04166 2.11297 A25 2.05231 0.01125 0.00097 0.00982 -0.00419 2.04813 A26 1.92223 -0.00259 0.01259 -0.01538 -0.00151 1.92072 A27 2.01388 0.00342 -0.01144 0.01965 0.00670 2.02058 A28 2.34569 -0.00085 -0.00128 -0.00431 -0.00708 2.33861 A29 1.86017 -0.00121 -0.00138 0.02876 0.02776 1.88793 A30 1.61223 -0.00741 0.00853 0.00018 0.00726 1.61949 A31 1.73219 0.00337 -0.00026 0.08065 0.07647 1.80866 A32 1.56658 0.00696 0.01044 -0.03794 -0.02469 1.54189 A33 1.92650 -0.00225 0.00235 -0.04446 -0.04265 1.88385 A34 2.02327 0.00587 -0.00733 0.00830 -0.00047 2.02280 A35 2.30962 -0.00462 0.00118 0.02588 0.02673 2.33634 A36 1.85781 0.00562 -0.00456 0.02362 0.01837 1.87618 A37 2.11312 -0.00417 -0.00422 -0.02360 -0.03512 2.07799 A38 2.28164 -0.00243 -0.00025 -0.01715 -0.02528 2.25636 A39 1.85258 0.00000 -0.00576 0.00135 -0.00756 1.84502 A40 2.07944 0.00045 -0.00809 -0.01028 -0.03014 2.04930 A41 2.29265 -0.00416 0.00190 -0.04483 -0.05273 2.23992 D1 -0.30130 -0.01090 -0.04814 -0.09971 -0.14777 -0.44907 D2 3.09485 -0.00545 -0.00176 -0.05946 -0.06204 3.03282 D3 2.95030 -0.00569 -0.03468 -0.04148 -0.07552 2.87478 D4 0.06327 -0.00024 0.01169 -0.00124 0.01021 0.07348 D5 0.00275 0.00237 -0.00985 0.03341 0.02529 0.02805 D6 -3.03043 0.00416 0.01608 0.04673 0.06609 -2.96434 D7 3.03785 -0.00306 -0.02313 -0.02510 -0.04891 2.98894 D8 0.00466 -0.00127 0.00280 -0.01178 -0.00811 -0.00344 D9 0.27191 0.00716 0.05816 0.04210 0.10205 0.37397 D10 2.35746 -0.00083 0.03880 0.01034 0.04501 2.40247 D11 -1.92414 0.00614 0.03395 0.03058 0.06418 -1.85996 D12 -3.11156 0.00205 0.01403 0.00399 0.02045 -3.09111 D13 -1.02601 -0.00595 -0.00532 -0.02778 -0.03659 -1.06260 D14 0.97557 0.00103 -0.01017 -0.00754 -0.01743 0.95815 D15 0.03114 0.00345 -0.01135 0.06891 0.05970 0.09084 D16 2.16978 0.00139 -0.01166 0.03689 0.02572 2.19549 D17 -2.13261 -0.00025 -0.01021 0.02739 0.01864 -2.11397 D18 -2.08625 0.00589 0.00779 0.14365 0.15467 -1.93158 D19 0.05238 0.00383 0.00748 0.11164 0.12069 0.17307 D20 2.03318 0.00219 0.00892 0.10214 0.11361 2.14679 D21 2.18949 0.00606 0.00780 0.09005 0.09905 2.28854 D22 -1.95506 0.00400 0.00749 0.05804 0.06507 -1.88999 D23 0.02574 0.00236 0.00894 0.04854 0.05799 0.08373 D24 -0.77939 0.00881 0.00062 0.04683 0.03929 -0.74010 D25 1.35718 0.01187 -0.00662 0.06369 0.04898 1.40617 D26 -2.82644 0.00654 0.00277 0.06482 0.06277 -2.76366 D27 -0.32388 -0.01059 -0.04384 -0.13939 -0.18114 -0.50502 D28 3.08460 -0.00133 -0.00482 -0.03403 -0.03697 3.04764 D29 -2.43146 -0.01119 -0.03786 -0.13207 -0.16815 -2.59961 D30 0.97703 -0.00194 0.00115 -0.02671 -0.02398 0.95305 D31 1.88395 -0.00912 -0.04026 -0.12256 -0.16163 1.72232 D32 -0.99075 0.00014 -0.00125 -0.01720 -0.01746 -1.00821 D33 0.31375 0.00865 0.05697 0.09366 0.15272 0.46647 D34 -2.94026 0.00727 0.03014 0.08232 0.11395 -2.82631 D35 -3.11007 -0.00088 0.01559 -0.01588 0.00266 -3.10741 D36 -0.08089 -0.00227 -0.01124 -0.02722 -0.03611 -0.11700 D37 -1.83692 0.02270 -0.02761 0.13595 0.10617 -1.73076 D38 0.10202 0.01935 -0.02367 0.09934 0.07334 0.17536 D39 2.42277 0.01663 -0.02039 0.12931 0.10765 2.53041 D40 -0.07785 -0.00036 0.00220 -0.00929 -0.00779 -0.08565 D41 3.01549 -0.00057 -0.02390 -0.01020 -0.03419 2.98130 D42 0.10308 0.00363 -0.01721 0.05290 0.03620 0.13928 D43 2.92402 -0.00699 -0.05815 -0.09749 -0.15503 2.76899 D44 -2.97749 0.00375 0.01557 0.05323 0.06866 -2.90883 D45 -0.15654 -0.00687 -0.02537 -0.09716 -0.12257 -0.27912 D46 1.78375 -0.00229 0.01600 0.04416 0.05545 1.83921 D47 0.02488 -0.00278 0.01284 -0.03741 -0.02336 0.00152 D48 -2.91317 0.00214 0.03181 0.00242 0.03148 -2.88169 D49 -1.63686 0.01249 -0.03382 0.04924 0.02123 -1.61563 D50 1.74137 0.01639 0.02982 0.11579 0.14824 1.88961 D51 0.03939 0.00530 -0.02422 0.07192 0.04728 0.08667 D52 -2.86557 0.00920 0.03943 0.13848 0.17429 -2.69128 D53 2.93251 0.00104 -0.04828 0.01800 -0.02872 2.90379 D54 0.02755 0.00494 0.01536 0.08456 0.09829 0.12584 D55 -0.08273 -0.00543 0.02562 -0.07412 -0.04967 -0.13241 D56 -2.84880 0.00563 0.07521 0.09111 0.16237 -2.68643 D57 2.79069 -0.00999 -0.04659 -0.14981 -0.19482 2.59586 D58 0.02462 0.00108 0.00300 0.01541 0.01722 0.04184 Item Value Threshold Converged? Maximum Force 0.046364 0.000450 NO RMS Force 0.008754 0.000300 NO Maximum Displacement 0.622473 0.001800 NO RMS Displacement 0.181925 0.001200 NO Predicted change in Energy=-4.145743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986919 1.057573 -0.867349 2 6 0 -0.185369 1.754797 -0.683301 3 6 0 -1.514496 1.206463 -0.985496 4 6 0 -1.608961 -0.304649 -1.034332 5 6 0 -0.330972 -0.943288 -0.637311 6 6 0 0.911731 -0.348965 -0.825389 7 1 0 1.957981 1.564213 -0.870460 8 1 0 -0.158764 2.862487 -0.604475 9 1 0 -2.165882 1.525000 -0.123908 10 1 0 -2.428106 -0.634392 -0.330897 11 1 0 -0.392559 -2.049322 -0.570438 12 1 0 1.833164 -0.943312 -0.798819 13 1 0 -1.967661 -0.699247 -2.026234 14 1 0 -1.898722 1.694531 -1.917549 15 6 0 -1.152213 -0.852664 1.738322 16 8 0 -2.109212 0.184059 1.810291 17 6 0 -1.458546 1.397759 1.553845 18 6 0 0.011423 1.097140 1.301330 19 6 0 0.163802 -0.304050 1.303144 20 1 0 0.753756 1.874001 1.499850 21 1 0 1.053659 -0.887021 1.540131 22 8 0 -2.071697 2.399880 1.850255 23 8 0 -1.531426 -1.951489 2.109742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376319 0.000000 3 C 2.508626 1.469208 0.000000 4 C 2.936347 2.528074 1.514850 0.000000 5 C 2.406908 2.702402 2.478587 1.482816 0.000000 6 C 1.409171 2.376895 2.886445 2.529725 1.390289 7 H 1.095287 2.159930 3.492752 4.030208 3.403120 8 H 2.153928 1.110810 2.173845 3.509787 3.809811 9 H 3.272820 2.070787 1.126101 2.118171 3.118160 10 H 3.848757 3.295798 2.156834 1.128960 2.141793 11 H 3.412318 3.811428 3.468595 2.176859 1.109764 12 H 2.173562 3.371589 3.982864 3.508787 2.170155 13 H 3.627531 3.316981 2.218158 1.126162 2.160420 14 H 3.136170 2.112482 1.120073 2.204712 3.324897 15 C 3.874844 3.687533 3.433720 2.862962 2.515210 16 O 4.185548 3.519431 3.035691 2.929329 3.228591 17 C 3.458064 2.598707 2.547151 3.101529 3.398984 18 C 2.378303 2.100000 2.751354 3.169539 2.835297 19 C 2.691204 2.882141 3.214997 2.933681 2.102092 20 H 2.514866 2.379561 3.430381 4.092802 3.698812 21 H 3.095458 3.668520 4.166159 3.749209 2.581012 22 O 4.306077 3.223860 3.126692 3.981137 4.516070 23 O 4.925402 4.832133 4.421927 3.550112 3.162887 6 7 8 9 10 6 C 0.000000 7 H 2.181036 0.000000 8 H 3.392372 2.497373 0.000000 9 H 3.670902 4.191077 2.459337 0.000000 10 H 3.388289 4.935864 4.177670 2.185081 0.000000 11 H 2.158098 4.321190 4.917488 4.014952 2.490554 12 H 1.096811 2.511652 4.299960 4.747677 4.298000 13 H 3.139366 4.676508 4.240219 2.933498 1.757948 14 H 3.642435 3.998441 2.473002 1.821336 2.867333 15 C 3.329594 4.724442 4.503108 3.185704 2.440741 16 O 4.044381 5.062935 4.099917 2.354243 2.314356 17 C 3.785500 4.192567 2.914310 1.825204 2.936314 18 C 2.724832 2.953628 2.603364 2.637238 3.407884 19 C 2.256561 3.381426 3.710797 3.287754 3.081754 20 H 3.220756 2.676658 2.497595 3.358969 4.446113 21 H 2.430090 3.554897 4.486436 4.353425 3.960714 22 O 4.859636 4.933451 3.146271 2.161390 3.753833 23 O 4.141508 5.780806 5.694342 4.180634 2.914704 11 12 13 14 15 11 H 0.000000 12 H 2.495848 0.000000 13 H 2.534363 4.001548 0.000000 14 H 4.254371 4.704971 2.397236 0.000000 15 C 2.709140 3.918900 3.854916 4.517839 0.000000 16 O 3.688192 4.860118 3.939440 4.027732 1.412735 17 C 4.187037 4.674505 4.180143 3.511752 2.278656 18 C 3.683332 3.448595 4.268074 3.790344 2.312303 19 C 2.620271 2.759289 3.972917 4.315228 1.490722 20 H 4.581767 3.792922 5.144024 4.329718 3.335309 21 H 2.810159 2.466067 4.677884 5.228433 2.215024 22 O 5.336165 5.782947 4.964129 3.837159 3.381866 23 O 2.913752 4.560330 4.343352 5.444946 1.220316 16 17 18 19 20 16 O 0.000000 17 C 1.400786 0.000000 18 C 2.364287 1.521494 0.000000 19 C 2.379504 2.364534 1.409452 0.000000 20 H 3.338992 2.263626 1.092695 2.265093 0.000000 21 H 3.350217 3.395818 2.253924 1.089891 2.777554 22 O 2.216499 1.211635 2.517507 3.550778 2.895258 23 O 2.232503 3.395850 3.511132 2.497689 4.497599 21 22 23 21 H 0.000000 22 O 4.546179 0.000000 23 O 2.853106 4.392452 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.225178 0.129755 -0.758285 2 6 0 -1.588876 1.115692 -0.039048 3 6 0 -1.002799 0.903116 1.291326 4 6 0 -0.674325 -0.532653 1.645503 5 6 0 -0.906250 -1.443238 0.498426 6 6 0 -1.855043 -1.203002 -0.488986 7 1 0 -2.858163 0.369535 -1.619383 8 1 0 -1.771566 2.182450 -0.289150 9 1 0 -0.015727 1.444584 1.266782 10 1 0 0.410476 -0.585468 1.953672 11 1 0 -0.586246 -2.487948 0.692729 12 1 0 -2.205857 -2.009064 -1.144874 13 1 0 -1.206543 -0.899582 2.567647 14 1 0 -1.657794 1.397942 2.053358 15 6 0 1.454692 -0.958340 -0.220678 16 8 0 1.812144 0.290852 0.333910 17 6 0 0.997065 1.273789 -0.242009 18 6 0 0.061011 0.588523 -1.226468 19 6 0 0.274481 -0.800407 -1.117568 20 1 0 -0.340893 1.163062 -2.064538 21 1 0 0.109863 -1.570811 -1.870722 22 8 0 1.359195 2.419505 -0.086262 23 8 0 2.192884 -1.890871 0.052504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2040263 0.9977622 0.7590377 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 480.0415071017 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) = -0.437751158034E-02 A.U. after 16 cycles Convg = 0.5684D-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 0.015675087 -0.018986401 -0.024158009 2 6 0.011015489 0.020170097 -0.006951785 3 6 -0.013741285 -0.003464272 -0.008215454 4 6 -0.002480662 0.000802365 0.001883751 5 6 0.010612187 -0.018843867 -0.017674534 6 6 0.012611147 0.010434086 -0.035082321 7 1 0.002075347 0.000534954 -0.001644766 8 1 0.000451146 -0.002905307 0.002048975 9 1 -0.016769361 0.006322294 -0.018072528 10 1 -0.000513984 -0.000962939 0.000837243 11 1 0.001334797 0.001968210 0.004992671 12 1 0.001042030 -0.001737278 -0.001564224 13 1 0.007740309 0.003919967 -0.001915145 14 1 -0.001599624 -0.002836494 -0.002303353 15 6 -0.001877643 0.000128099 0.012088607 16 8 -0.004309418 -0.011161652 -0.000434185 17 6 0.046745278 -0.022150792 0.044028720 18 6 -0.026071474 0.014936728 0.011116366 19 6 -0.029845823 0.003655323 0.040958882 20 1 0.000762461 -0.003578646 0.004055800 21 1 0.004172301 0.001197014 -0.002949048 22 8 -0.014479447 0.025715772 0.001547354 23 8 -0.002548860 -0.003157261 -0.002593016 ------------------------------------------------------------------- Cartesian Forces: Max 0.046745278 RMS 0.014543773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.059568779 RMS 0.017420779 Search for a local minimum. Step number 5 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.03D-02 DEPred=-4.15D-02 R= 2.48D-01 Trust test= 2.48D-01 RLast= 7.97D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00432 0.00825 0.00983 0.01408 0.01493 Eigenvalues --- 0.01728 0.01931 0.02010 0.02154 0.02218 Eigenvalues --- 0.02437 0.02612 0.02782 0.03773 0.04150 Eigenvalues --- 0.05045 0.05764 0.07323 0.07571 0.08920 Eigenvalues --- 0.09559 0.11020 0.12790 0.13331 0.14416 Eigenvalues --- 0.14938 0.15075 0.15707 0.15739 0.16134 Eigenvalues --- 0.17515 0.20228 0.20992 0.22213 0.23408 Eigenvalues --- 0.24877 0.28449 0.29329 0.30351 0.31021 Eigenvalues --- 0.31022 0.31224 0.32158 0.32627 0.33541 Eigenvalues --- 0.33556 0.33664 0.33681 0.34742 0.34750 Eigenvalues --- 0.35426 0.37902 0.41920 0.46593 0.49829 Eigenvalues --- 0.51019 0.53612 0.60845 0.93105 0.97071 Eigenvalues --- 1.178811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.17149935D-02 EMin= 4.31870344D-03 Quartic linear search produced a step of -0.39020. Iteration 1 RMS(Cart)= 0.17276425 RMS(Int)= 0.00970838 Iteration 2 RMS(Cart)= 0.01633206 RMS(Int)= 0.00129929 Iteration 3 RMS(Cart)= 0.00009430 RMS(Int)= 0.00129787 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00129787 Iteration 1 RMS(Cart)= 0.00011755 RMS(Int)= 0.00001539 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00001607 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00001625 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60087 0.02649 0.00136 0.04099 0.04156 2.64243 R2 2.66295 -0.01908 -0.00099 -0.01266 -0.01335 2.64959 R3 2.06979 0.00209 0.00471 -0.00866 -0.00395 2.06584 R4 2.77640 0.04120 0.01046 0.02947 0.04005 2.81645 R5 2.09913 -0.00274 -0.00204 0.00317 0.00113 2.10026 R6 3.96842 0.05822 0.00000 0.00000 0.00000 3.96842 R7 2.86265 0.00870 -0.01337 0.08043 0.06655 2.92920 R8 2.12802 0.03752 0.05961 -0.08031 -0.02127 2.10675 R9 2.11663 0.00123 -0.00007 0.00421 0.00415 2.12078 R10 2.80212 0.02880 0.00590 0.02507 0.03063 2.83274 R11 2.13342 0.00118 -0.00643 0.01658 0.01016 2.14358 R12 2.12814 -0.00215 -0.00037 -0.00120 -0.00157 2.12657 R13 2.62727 0.00476 -0.00855 0.02771 0.02025 2.64752 R14 2.09715 -0.00173 -0.00217 0.00546 0.00329 2.10044 R15 3.97238 0.04010 0.00000 0.00000 0.00000 3.97238 R16 2.07267 0.00178 0.00268 -0.00698 -0.00430 2.06837 R17 3.44914 -0.00271 -0.09407 0.24935 0.15463 3.60377 R18 2.66968 -0.02097 -0.00066 -0.00108 -0.00171 2.66798 R19 2.81706 -0.00869 0.00816 -0.01546 -0.00847 2.80858 R20 2.30606 0.00285 -0.00411 0.01768 0.01357 2.31963 R21 2.64710 0.01466 0.00912 -0.01224 -0.00199 2.64512 R22 2.87521 -0.04394 -0.02033 -0.05129 -0.07067 2.80454 R23 2.28966 0.02897 0.02025 -0.02680 -0.00655 2.28311 R24 2.66348 0.01673 0.00856 -0.02235 -0.01423 2.64925 R25 2.06489 -0.00129 0.00039 -0.00340 -0.00301 2.06189 R26 2.05960 0.00213 0.00151 0.00063 0.00214 2.06173 A1 2.04453 0.00850 -0.00392 0.03460 0.02884 2.07337 A2 2.11906 -0.00288 0.01130 -0.03785 -0.02496 2.09409 A3 2.10492 -0.00531 -0.00370 -0.00390 -0.00669 2.09824 A4 2.15793 0.00533 0.03996 -0.10729 -0.07047 2.08746 A5 2.08777 -0.00787 -0.01309 0.01668 0.00312 2.09089 A6 1.99153 -0.00186 -0.01821 0.04376 0.02262 2.01415 A7 2.02121 -0.03032 -0.02501 -0.00831 -0.03357 1.98765 A8 1.83418 0.01611 0.03601 0.01300 0.04804 1.88222 A9 1.89532 0.00461 0.00296 0.01146 0.01544 1.91076 A10 1.84498 0.02908 0.01039 0.00422 0.01537 1.86035 A11 1.96758 0.00947 0.00137 0.00069 0.00152 1.96910 A12 1.89124 -0.02888 -0.02381 -0.02226 -0.04578 1.84546 A13 1.94685 0.01660 0.00787 0.03601 0.04232 1.98917 A14 1.89285 -0.00896 -0.00524 0.00276 -0.00282 1.89003 A15 1.97990 -0.00161 -0.00072 -0.02285 -0.02244 1.95746 A16 1.90999 0.00555 0.00945 -0.00350 0.00670 1.91669 A17 1.93846 -0.01724 -0.01616 -0.02318 -0.03934 1.89912 A18 1.78785 0.00492 0.00522 0.00912 0.01409 1.80194 A19 2.15321 -0.00226 0.03743 -0.12540 -0.08833 2.06487 A20 1.97964 0.00204 -0.01417 0.05248 0.03881 2.01845 A21 2.07579 -0.00308 -0.00562 0.01815 0.01273 2.08852 A22 2.06963 -0.00505 -0.01671 0.03119 0.01386 2.08349 A23 2.09067 0.00268 0.00219 0.00045 0.00243 2.09310 A24 2.11297 0.00152 0.01626 -0.04125 -0.02550 2.08747 A25 2.04813 0.03867 0.00163 0.03947 0.03748 2.08560 A26 1.92072 -0.01699 0.00059 -0.02566 -0.02663 1.89409 A27 2.02058 0.00760 -0.00261 0.01951 0.01751 2.03809 A28 2.33861 0.01022 0.00276 0.00791 0.01125 2.34986 A29 1.88793 0.00401 -0.01083 -0.00078 -0.01042 1.87752 A30 1.61949 0.01245 -0.00283 -0.04365 -0.04601 1.57348 A31 1.80866 -0.05957 -0.02984 -0.13354 -0.16427 1.64440 A32 1.54189 0.02725 0.00963 0.08035 0.09065 1.63254 A33 1.88385 0.01212 0.01664 0.01406 0.02701 1.91085 A34 2.02280 -0.01627 0.00018 0.00943 0.00791 2.03071 A35 2.33634 0.01034 -0.01043 0.00394 -0.00774 2.32861 A36 1.87618 -0.01800 -0.00717 -0.00784 -0.01481 1.86137 A37 2.07799 0.01160 0.01370 -0.01819 -0.00449 2.07350 A38 2.25636 0.00427 0.00986 -0.02055 -0.00998 2.24638 A39 1.84502 0.01845 0.00295 0.02151 0.02498 1.87000 A40 2.04930 -0.00538 0.01176 -0.01425 0.00199 2.05129 A41 2.23992 -0.01126 0.02057 -0.05624 -0.03244 2.20749 D1 -0.44907 -0.01038 0.05766 -0.17043 -0.11490 -0.56397 D2 3.03282 0.00591 0.02421 -0.01143 0.00961 3.04243 D3 2.87478 -0.01178 0.02947 -0.12641 -0.09779 2.77699 D4 0.07348 0.00451 -0.00398 0.03259 0.02672 0.10020 D5 0.02805 -0.00663 -0.00987 -0.02631 -0.03747 -0.00942 D6 -2.96434 -0.00046 -0.02579 0.04905 0.02295 -2.94139 D7 2.98894 -0.00499 0.01908 -0.07375 -0.05662 2.93232 D8 -0.00344 0.00119 0.00316 0.00162 0.00380 0.00035 D9 0.37397 0.00961 -0.03982 0.19129 0.14906 0.52302 D10 2.40247 0.04000 -0.01756 0.20076 0.18130 2.58377 D11 -1.85996 0.01698 -0.02504 0.18698 0.16048 -1.69949 D12 -3.09111 -0.00704 -0.00798 0.03735 0.02737 -3.06374 D13 -1.06260 0.02335 0.01428 0.04683 0.05961 -1.00299 D14 0.95815 0.00033 0.00680 0.03304 0.03879 0.99693 D15 0.09084 -0.00337 -0.02329 -0.03252 -0.05727 0.03358 D16 2.19549 0.00795 -0.01004 -0.01270 -0.02336 2.17213 D17 -2.11397 0.00758 -0.00727 -0.01240 -0.02011 -2.13408 D18 -1.93158 -0.02633 -0.06035 -0.04692 -0.10811 -2.03969 D19 0.17307 -0.01501 -0.04709 -0.02710 -0.07421 0.09887 D20 2.14679 -0.01538 -0.04433 -0.02680 -0.07096 2.07584 D21 2.28854 -0.01466 -0.03865 -0.02294 -0.06300 2.22554 D22 -1.88999 -0.00334 -0.02539 -0.00312 -0.02910 -1.91909 D23 0.08373 -0.00371 -0.02263 -0.00282 -0.02584 0.05788 D24 -0.74010 -0.01419 -0.01533 0.01110 -0.00447 -0.74458 D25 1.40617 -0.02633 -0.01911 0.01027 -0.00984 1.39633 D26 -2.76366 -0.01423 -0.02449 0.00168 -0.02369 -2.78736 D27 -0.50502 -0.01033 0.07068 -0.13820 -0.06796 -0.57298 D28 3.04764 -0.00106 0.01442 -0.00331 0.01123 3.05886 D29 -2.59961 -0.01335 0.06561 -0.16222 -0.09726 -2.69686 D30 0.95305 -0.00408 0.00936 -0.02733 -0.01807 0.93498 D31 1.72232 -0.01306 0.06307 -0.15867 -0.09661 1.62571 D32 -1.00821 -0.00380 0.00681 -0.02378 -0.01742 -1.02563 D33 0.46647 0.01220 -0.05959 0.18218 0.12214 0.58861 D34 -2.82631 0.00603 -0.04446 0.10962 0.06439 -2.76193 D35 -3.10741 0.00359 -0.00104 0.04526 0.04409 -3.06332 D36 -0.11700 -0.00258 0.01409 -0.02730 -0.01366 -0.13067 D37 -1.73076 -0.03841 -0.04143 -0.05263 -0.09821 -1.82897 D38 0.17536 -0.03053 -0.02862 -0.06816 -0.09231 0.08305 D39 2.53041 -0.02311 -0.04200 -0.06567 -0.10804 2.42237 D40 -0.08565 -0.01433 0.00304 -0.05228 -0.04893 -0.13458 D41 2.98130 -0.00439 0.01334 -0.03212 -0.01815 2.96315 D42 0.13928 0.00746 -0.01412 0.01287 -0.00049 0.13879 D43 2.76899 0.00708 0.06049 -0.08031 -0.01939 2.74960 D44 -2.90883 -0.00441 -0.02679 -0.01257 -0.03893 -2.94776 D45 -0.27912 -0.00480 0.04783 -0.10575 -0.05783 -0.33694 D46 1.83921 -0.04145 -0.02164 -0.08480 -0.10742 1.73179 D47 0.00152 0.01568 0.00911 0.07006 0.08045 0.08196 D48 -2.88169 -0.00581 -0.01228 -0.01616 -0.02866 -2.91035 D49 -1.61563 -0.00799 -0.00828 0.02839 0.02101 -1.59462 D50 1.88961 -0.00332 -0.05784 0.14348 0.08660 1.97621 D51 0.08667 -0.01230 -0.01845 -0.06302 -0.08155 0.00512 D52 -2.69128 -0.00763 -0.06801 0.05207 -0.01596 -2.70724 D53 2.90379 0.00905 0.01120 0.04697 0.05839 2.96218 D54 0.12584 0.01372 -0.03835 0.16206 0.12399 0.24983 D55 -0.13241 0.00196 0.01938 0.02801 0.04690 -0.08551 D56 -2.68643 -0.00166 -0.06336 0.11377 0.05163 -2.63480 D57 2.59586 -0.00213 0.07602 -0.10169 -0.02606 2.56980 D58 0.04184 -0.00575 -0.00672 -0.01593 -0.02133 0.02051 Item Value Threshold Converged? Maximum Force 0.063516 0.000450 NO RMS Force 0.016313 0.000300 NO Maximum Displacement 0.748983 0.001800 NO RMS Displacement 0.175368 0.001200 NO Predicted change in Energy=-4.789262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036656 1.090461 -1.055743 2 6 0 -0.112677 1.775993 -0.650329 3 6 0 -1.455075 1.189992 -0.925768 4 6 0 -1.468883 -0.359689 -0.957419 5 6 0 -0.140105 -0.986757 -0.660438 6 6 0 1.018627 -0.311493 -1.065626 7 1 0 1.979920 1.629479 -1.177358 8 1 0 -0.087794 2.882137 -0.545179 9 1 0 -2.138053 1.497612 -0.100061 10 1 0 -2.241515 -0.724134 -0.211140 11 1 0 -0.135636 -2.096310 -0.594755 12 1 0 1.951777 -0.868680 -1.195164 13 1 0 -1.848346 -0.760745 -1.937997 14 1 0 -1.879247 1.648206 -1.858293 15 6 0 -1.393356 -0.814323 1.829864 16 8 0 -2.267292 0.289672 1.933293 17 6 0 -1.515177 1.447227 1.701675 18 6 0 -0.129309 1.070473 1.327540 19 6 0 -0.077863 -0.330483 1.335613 20 1 0 0.676293 1.783892 1.507945 21 1 0 0.797696 -0.946218 1.546796 22 8 0 -2.041171 2.495496 1.991738 23 8 0 -1.831619 -1.902306 2.191758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398313 0.000000 3 C 2.497103 1.490401 0.000000 4 C 2.896606 2.548477 1.550066 0.000000 5 C 2.419890 2.762905 2.556909 1.499022 0.000000 6 C 1.402105 2.410377 2.897105 2.490329 1.401006 7 H 1.093196 2.162912 3.472123 3.987406 3.406817 8 H 2.176043 1.111410 2.208543 3.547786 3.870964 9 H 3.340341 2.117177 1.114846 2.152305 3.236960 10 H 3.840900 3.312925 2.189306 1.134334 2.164894 11 H 3.426702 3.872769 3.556722 2.219217 1.111504 12 H 2.166823 3.398987 3.989655 3.466485 2.162370 13 H 3.539573 3.332518 2.232632 1.125332 2.145071 14 H 3.075330 2.143892 1.122268 2.238664 3.376760 15 C 4.226095 3.808048 3.408019 2.825127 2.793201 16 O 4.526773 3.677855 3.105560 3.068443 3.589100 17 C 3.773922 2.758082 2.640689 3.215256 3.659875 18 C 2.653283 2.100000 2.617123 3.010126 2.860834 19 C 2.996634 2.895241 3.053261 2.682124 2.102092 20 H 2.680149 2.297974 3.289134 3.908291 3.611770 21 H 3.313363 3.614771 3.968872 3.428191 2.398540 22 O 4.553491 3.349223 3.249568 4.144529 4.772230 23 O 5.265921 4.956017 4.407161 3.525417 3.440127 6 7 8 9 10 6 C 0.000000 7 H 2.168856 0.000000 8 H 3.419694 2.498849 0.000000 9 H 3.764280 4.258599 2.513684 0.000000 10 H 3.395430 4.928852 4.213703 2.226925 0.000000 11 H 2.177066 4.323946 4.978924 4.143750 2.542588 12 H 1.094535 2.498381 4.318676 4.850289 4.309629 13 H 3.030247 4.576829 4.279028 2.926109 1.771428 14 H 3.586979 3.918826 2.540897 1.783547 2.910730 15 C 3.801889 5.137562 4.583573 3.102294 2.212059 16 O 4.489118 5.432315 4.196894 2.368618 2.372143 17 C 4.143817 4.531860 3.024028 1.907030 2.983494 18 C 2.992462 3.322025 2.605941 2.501108 3.170105 19 C 2.639811 3.793540 3.722688 3.106038 2.688642 20 H 3.336330 2.989003 2.450569 3.253948 4.214148 21 H 2.697487 3.931015 4.451601 4.159695 3.518020 22 O 5.156455 5.192527 3.225078 2.319651 3.906255 23 O 4.611415 6.192922 5.781233 4.111664 2.707402 11 12 13 14 15 11 H 0.000000 12 H 2.494967 0.000000 13 H 2.553705 3.873550 0.000000 14 H 4.319503 4.631545 2.410468 0.000000 15 C 3.017303 4.510395 3.795611 4.461238 0.000000 16 O 4.077731 5.378622 4.033086 4.046273 1.411832 17 C 4.442226 5.076896 4.270053 3.584176 2.268454 18 C 3.704560 3.802008 4.119730 3.680433 2.324349 19 C 2.616831 3.288454 3.746500 4.166681 1.486239 20 H 4.487375 3.996222 4.972272 4.228564 3.337334 21 H 2.603855 2.975947 4.379466 5.048930 2.213194 22 O 5.604078 6.116998 5.107162 3.945486 3.376503 23 O 3.267820 5.182057 4.284661 5.386216 1.227497 16 17 18 19 20 16 O 0.000000 17 C 1.399735 0.000000 18 C 2.355326 1.484099 0.000000 19 C 2.352746 2.315194 1.401923 0.000000 20 H 3.328409 2.225627 1.091103 2.251450 0.000000 21 H 3.327305 3.331958 2.230348 1.091023 2.733083 22 O 2.218154 1.208170 2.475291 3.503032 2.850447 23 O 2.249752 3.399954 3.533009 2.505848 4.510574 21 22 23 21 H 0.000000 22 O 4.483585 0.000000 23 O 2.871128 4.407333 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430819 0.485231 -0.601730 2 6 0 -1.486755 1.300684 0.029981 3 6 0 -0.868250 0.854988 1.310646 4 6 0 -0.753716 -0.684554 1.449918 5 6 0 -1.243672 -1.442455 0.253007 6 6 0 -2.308870 -0.906457 -0.482438 7 1 0 -3.129626 0.916489 -1.323369 8 1 0 -1.510979 2.400177 -0.130517 9 1 0 0.171389 1.255995 1.345657 10 1 0 0.332015 -0.943986 1.651401 11 1 0 -1.099089 -2.543936 0.288736 12 1 0 -2.914823 -1.563809 -1.113877 13 1 0 -1.284600 -1.068543 2.364841 14 1 0 -1.407299 1.331078 2.172185 15 6 0 1.481380 -1.070289 -0.234391 16 8 0 1.984968 0.123470 0.326507 17 6 0 1.257599 1.187056 -0.220281 18 6 0 0.173192 0.653939 -1.081907 19 6 0 0.268604 -0.743734 -1.029023 20 1 0 -0.216618 1.281342 -1.884976 21 1 0 -0.024547 -1.444023 -1.812598 22 8 0 1.711188 2.293063 -0.045130 23 8 0 2.122846 -2.094938 -0.021400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553465 0.9058852 0.6796548 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 474.0395011074 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) = -0.332132982646E-01 A.U. after 16 cycles Convg = 0.5742D-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 -0.000609838 -0.019058463 0.003016792 2 6 -0.005016994 -0.005161473 -0.001297764 3 6 0.000411240 -0.019733645 -0.009964952 4 6 -0.004316313 0.008415952 -0.002939487 5 6 -0.010522689 0.009775700 0.000139322 6 6 0.002387450 0.016055396 0.004703806 7 1 0.003810906 0.001754045 -0.003145415 8 1 0.000132406 -0.006232229 0.002801513 9 1 -0.013811100 0.005168082 -0.008704915 10 1 0.002377242 0.001681159 -0.005728274 11 1 -0.000101210 0.006945836 0.004105048 12 1 0.003248463 -0.001534992 -0.003148364 13 1 0.004025431 0.005922554 -0.001910369 14 1 0.002171364 -0.005844282 -0.002658512 15 6 -0.008380144 -0.013998705 0.007814390 16 8 -0.007660733 -0.013030404 0.006458828 17 6 0.017856023 -0.012754790 0.021708505 18 6 0.008653697 0.023425955 -0.012922046 19 6 0.009903912 -0.025835930 -0.004232477 20 1 0.004428741 -0.002368013 0.006567108 21 1 0.004610744 0.000499656 0.001250201 22 8 -0.017495486 0.030669761 0.004760024 23 8 0.003896885 0.015238830 -0.006672960 ------------------------------------------------------------------- Cartesian Forces: Max 0.030669761 RMS 0.009985292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035370351 RMS 0.007160413 Search for a local minimum. Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.88D-02 DEPred=-4.79D-02 R= 6.02D-01 SS= 1.41D+00 RLast= 6.32D-01 DXNew= 1.4270D+00 1.8955D+00 Trust test= 6.02D-01 RLast= 6.32D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00467 0.00945 0.00981 0.01495 0.01601 Eigenvalues --- 0.01797 0.02001 0.02194 0.02268 0.02337 Eigenvalues --- 0.02450 0.02676 0.02792 0.03714 0.04195 Eigenvalues --- 0.04947 0.05728 0.07356 0.07877 0.08711 Eigenvalues --- 0.09856 0.11188 0.12768 0.13109 0.14024 Eigenvalues --- 0.14340 0.14510 0.15614 0.15733 0.16300 Eigenvalues --- 0.17933 0.20061 0.20761 0.22458 0.23835 Eigenvalues --- 0.24961 0.28533 0.29356 0.30598 0.31018 Eigenvalues --- 0.31023 0.31207 0.32055 0.33014 0.33475 Eigenvalues --- 0.33556 0.33664 0.33681 0.34718 0.34749 Eigenvalues --- 0.36424 0.37322 0.42294 0.46382 0.49614 Eigenvalues --- 0.51837 0.53408 0.60446 0.92025 0.95692 Eigenvalues --- 1.139741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.66984814D-02 EMin= 4.67339894D-03 Quartic linear search produced a step of -0.12974. Iteration 1 RMS(Cart)= 0.04651291 RMS(Int)= 0.00099719 Iteration 2 RMS(Cart)= 0.00148032 RMS(Int)= 0.00039596 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00039596 Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64243 0.00047 -0.00539 0.02003 0.01459 2.65702 R2 2.64959 -0.02106 0.00173 -0.05979 -0.05810 2.59149 R3 2.06584 0.00450 0.00051 0.01096 0.01147 2.07731 R4 2.81645 -0.00413 -0.00520 0.01703 0.01185 2.82830 R5 2.10026 -0.00593 -0.00015 -0.01448 -0.01463 2.08563 R6 3.96842 -0.00334 0.00000 0.00000 0.00000 3.96843 R7 2.92920 -0.02634 -0.00863 -0.05505 -0.06358 2.86562 R8 2.10675 0.01394 0.00276 0.05769 0.06058 2.16733 R9 2.12078 -0.00100 -0.00054 -0.00163 -0.00217 2.11861 R10 2.83274 -0.00773 -0.00397 0.00136 -0.00263 2.83011 R11 2.14358 -0.00593 -0.00132 -0.01424 -0.01555 2.12803 R12 2.12657 -0.00180 0.00020 -0.00585 -0.00565 2.12092 R13 2.64752 0.00142 -0.00263 0.01104 0.00841 2.65593 R14 2.10044 -0.00669 -0.00043 -0.01556 -0.01598 2.08445 R15 3.97238 0.00088 0.00000 0.00000 0.00000 3.97238 R16 2.06837 0.00392 0.00056 0.00928 0.00984 2.07821 R17 3.60377 0.03069 -0.02006 0.17370 0.15380 3.75756 R18 2.66798 0.00533 0.00022 0.00325 0.00342 2.67139 R19 2.80858 0.00932 0.00110 0.01656 0.01737 2.82596 R20 2.31963 -0.01687 -0.00176 -0.00950 -0.01126 2.30837 R21 2.64512 0.01404 0.00026 0.03222 0.03266 2.67778 R22 2.80454 0.01755 0.00917 0.01313 0.02248 2.82703 R23 2.28311 0.03537 0.00085 0.04046 0.04131 2.32442 R24 2.64925 0.02253 0.00185 0.04786 0.04958 2.69883 R25 2.06189 0.00281 0.00039 0.00582 0.00621 2.06809 R26 2.06173 0.00366 -0.00028 0.00998 0.00971 2.07144 A1 2.07337 -0.00487 -0.00374 -0.01472 -0.01811 2.05526 A2 2.09409 0.00322 0.00324 0.01102 0.01405 2.10814 A3 2.09824 0.00164 0.00087 0.00456 0.00530 2.10354 A4 2.08746 0.00485 0.00914 0.01503 0.02486 2.11232 A5 2.09089 -0.00193 -0.00040 -0.00739 -0.00780 2.08309 A6 2.01415 -0.00183 -0.00293 -0.00603 -0.00871 2.00544 A7 1.98765 0.00119 0.00435 -0.02246 -0.01802 1.96963 A8 1.88222 -0.00453 -0.00623 -0.00856 -0.01500 1.86723 A9 1.91076 0.00278 -0.00200 0.01706 0.01484 1.92560 A10 1.86035 -0.00024 -0.00199 0.01280 0.01064 1.87099 A11 1.96910 -0.00547 -0.00020 -0.02256 -0.02291 1.94619 A12 1.84546 0.00657 0.00594 0.02789 0.03391 1.87937 A13 1.98917 -0.00460 -0.00549 -0.00862 -0.01399 1.97518 A14 1.89003 0.00044 0.00037 -0.00943 -0.00927 1.88076 A15 1.95746 -0.00146 0.00291 -0.01860 -0.01558 1.94188 A16 1.91669 0.00006 -0.00087 0.00586 0.00498 1.92166 A17 1.89912 0.00517 0.00510 0.00332 0.00790 1.90701 A18 1.80194 0.00088 -0.00183 0.03172 0.02983 1.83178 A19 2.06487 0.00765 0.01146 0.01009 0.02168 2.08655 A20 2.01845 -0.00329 -0.00504 -0.00085 -0.00558 2.01287 A21 2.08852 -0.00382 -0.00165 -0.00904 -0.01071 2.07781 A22 2.08349 -0.00365 -0.00180 -0.02078 -0.02209 2.06140 A23 2.09310 0.00088 -0.00032 0.00793 0.00751 2.10062 A24 2.08747 0.00310 0.00331 0.01212 0.01530 2.10277 A25 2.08560 -0.00624 -0.00486 0.00248 -0.00153 2.08408 A26 1.89409 0.00662 0.00345 0.00508 0.00785 1.90194 A27 2.03809 -0.00526 -0.00227 -0.00846 -0.01047 2.02762 A28 2.34986 -0.00135 -0.00146 0.00463 0.00343 2.35328 A29 1.87752 0.00151 0.00135 0.00310 0.00411 1.88162 A30 1.57348 -0.00018 0.00597 -0.02753 -0.02135 1.55213 A31 1.64440 0.00585 0.02131 -0.05076 -0.02930 1.61509 A32 1.63254 -0.00423 -0.01176 -0.01479 -0.02641 1.60613 A33 1.91085 -0.00334 -0.00350 0.00312 -0.00079 1.91006 A34 2.03071 0.00317 -0.00103 0.00687 0.00479 2.03550 A35 2.32861 -0.00006 0.00100 0.00636 0.00611 2.33471 A36 1.86137 0.00082 0.00192 -0.00815 -0.00755 1.85382 A37 2.07350 0.00212 0.00058 0.00446 0.00337 2.07688 A38 2.24638 -0.00375 0.00130 -0.03775 -0.03665 2.20973 A39 1.87000 -0.00544 -0.00324 0.00445 0.00038 1.87038 A40 2.05129 0.00447 -0.00026 0.02448 0.02460 2.07590 A41 2.20749 0.00012 0.00421 -0.00894 -0.00488 2.20261 D1 -0.56397 0.00038 0.01491 -0.03456 -0.01931 -0.58328 D2 3.04243 -0.00176 -0.00125 -0.03689 -0.03779 3.00464 D3 2.77699 0.00031 0.01269 -0.03983 -0.02695 2.75003 D4 0.10020 -0.00183 -0.00347 -0.04215 -0.04543 0.05477 D5 -0.00942 0.00215 0.00486 -0.00298 0.00212 -0.00730 D6 -2.94139 -0.00002 -0.00298 -0.00046 -0.00357 -2.94495 D7 2.93232 0.00241 0.00735 0.00305 0.01079 2.94311 D8 0.00035 0.00023 -0.00049 0.00557 0.00509 0.00545 D9 0.52302 -0.00121 -0.01934 0.02090 0.00150 0.52453 D10 2.58377 -0.00385 -0.02352 0.01762 -0.00567 2.57810 D11 -1.69949 0.00291 -0.02082 0.05472 0.03397 -1.66551 D12 -3.06374 0.00071 -0.00355 0.02246 0.01894 -3.04480 D13 -1.00299 -0.00192 -0.00773 0.01918 0.01176 -0.99122 D14 0.99693 0.00483 -0.00503 0.05628 0.05141 1.04835 D15 0.03358 0.00270 0.00743 0.02457 0.03165 0.06523 D16 2.17213 0.00000 0.00303 0.01932 0.02208 2.19421 D17 -2.13408 0.00054 0.00261 0.04207 0.04423 -2.08985 D18 -2.03969 0.00778 0.01403 0.03971 0.05356 -1.98613 D19 0.09887 0.00508 0.00963 0.03447 0.04399 0.14285 D20 2.07584 0.00562 0.00921 0.05721 0.06614 2.14198 D21 2.22554 0.00290 0.00817 0.01021 0.01856 2.24410 D22 -1.91909 0.00019 0.00377 0.00497 0.00898 -1.91011 D23 0.05788 0.00074 0.00335 0.02771 0.03114 0.08902 D24 -0.74458 0.00857 0.00058 0.01400 0.01476 -0.72982 D25 1.39633 0.00731 0.00128 -0.01020 -0.00895 1.38737 D26 -2.78736 0.00421 0.00307 -0.01568 -0.01233 -2.79969 D27 -0.57298 -0.00300 0.00882 -0.06371 -0.05531 -0.62829 D28 3.05886 -0.00292 -0.00146 -0.06140 -0.06318 2.99569 D29 -2.69686 -0.00041 0.01262 -0.04981 -0.03735 -2.73421 D30 0.93498 -0.00033 0.00234 -0.04751 -0.04521 0.88977 D31 1.62571 -0.00423 0.01253 -0.09208 -0.07985 1.54586 D32 -1.02563 -0.00414 0.00226 -0.08977 -0.08772 -1.11335 D33 0.58861 0.00027 -0.01585 0.05120 0.03520 0.62381 D34 -2.76193 0.00216 -0.00835 0.04821 0.03995 -2.72198 D35 -3.06332 0.00051 -0.00572 0.05144 0.04529 -3.01803 D36 -0.13067 0.00241 0.00177 0.04844 0.05004 -0.08063 D37 -1.82897 0.00857 0.01274 0.02150 0.03467 -1.79430 D38 0.08305 0.00538 0.01198 0.02098 0.03224 0.11529 D39 2.42237 0.00556 0.01402 0.01704 0.03135 2.45372 D40 -0.13458 0.00108 0.00635 0.01881 0.02536 -0.10922 D41 2.96315 0.00115 0.00235 0.04288 0.04533 3.00848 D42 0.13879 -0.00062 0.00006 -0.07125 -0.07136 0.06743 D43 2.74960 -0.00217 0.00252 -0.04443 -0.04151 2.70809 D44 -2.94776 -0.00064 0.00505 -0.10098 -0.09617 -3.04393 D45 -0.33694 -0.00219 0.00750 -0.07415 -0.06632 -0.40327 D46 1.73179 0.00390 0.01394 -0.02547 -0.01090 1.72089 D47 0.08196 -0.00215 -0.01044 0.03807 0.02774 0.10970 D48 -2.91035 -0.00080 0.00372 -0.05541 -0.05098 -2.96133 D49 -1.59462 0.00004 -0.00273 -0.03599 -0.03906 -1.63368 D50 1.97621 0.00272 -0.01124 0.05583 0.04479 2.02100 D51 0.00512 0.00166 0.01058 -0.08309 -0.07217 -0.06705 D52 -2.70724 0.00434 0.00207 0.00872 0.01167 -2.69557 D53 2.96218 0.00028 -0.00758 0.03244 0.02497 2.98716 D54 0.24983 0.00296 -0.01609 0.12425 0.10882 0.35864 D55 -0.08551 -0.00022 -0.00608 0.09153 0.08527 -0.00024 D56 -2.63480 0.00005 -0.00670 0.04774 0.04077 -2.59403 D57 2.56980 -0.00111 0.00338 0.00277 0.00724 2.57704 D58 0.02051 -0.00084 0.00277 -0.04102 -0.03726 -0.01676 Item Value Threshold Converged? Maximum Force 0.035370 0.000450 NO RMS Force 0.007211 0.000300 NO Maximum Displacement 0.159728 0.001800 NO RMS Displacement 0.046691 0.001200 NO Predicted change in Energy=-1.103967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040134 1.060128 -1.060487 2 6 0 -0.126810 1.741729 -0.672425 3 6 0 -1.482357 1.177511 -0.962568 4 6 0 -1.494967 -0.338547 -0.993252 5 6 0 -0.172471 -0.946088 -0.639982 6 6 0 1.013161 -0.310903 -1.047571 7 1 0 1.989695 1.598680 -1.189642 8 1 0 -0.096746 2.837850 -0.547119 9 1 0 -2.171838 1.505150 -0.106615 10 1 0 -2.286908 -0.690084 -0.273976 11 1 0 -0.175943 -2.041470 -0.510230 12 1 0 1.943495 -0.886197 -1.161374 13 1 0 -1.822993 -0.722621 -1.995520 14 1 0 -1.889545 1.611273 -1.912809 15 6 0 -1.362812 -0.833770 1.822960 16 8 0 -2.245716 0.260730 1.967634 17 6 0 -1.500405 1.448608 1.764155 18 6 0 -0.113707 1.097439 1.326254 19 6 0 -0.032396 -0.327895 1.364266 20 1 0 0.699417 1.802993 1.522995 21 1 0 0.864117 -0.919607 1.582685 22 8 0 -2.062097 2.506534 2.043911 23 8 0 -1.814461 -1.931937 2.109663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406033 0.000000 3 C 2.527118 1.496673 0.000000 4 C 2.896126 2.510444 1.516421 0.000000 5 C 2.381625 2.688400 2.515856 1.497631 0.000000 6 C 1.371358 2.377723 2.906925 2.508868 1.405458 7 H 1.099266 2.183477 3.504866 3.991777 3.384218 8 H 2.171713 1.103670 2.202099 3.499079 3.785835 9 H 3.380041 2.135005 1.146903 2.154878 3.207883 10 H 3.840709 3.276964 2.146945 1.126103 2.161097 11 H 3.376616 3.786993 3.503308 2.207505 1.103046 12 H 2.148121 3.381010 4.004357 3.485858 2.180080 13 H 3.499996 3.271182 2.189412 1.122344 2.147474 14 H 3.100521 2.159352 1.121120 2.191592 3.332945 15 C 4.204196 3.793131 3.437835 2.862475 2.737811 16 O 4.539313 3.695001 3.163746 3.112813 3.543221 17 C 3.818881 2.812402 2.740225 3.285916 3.643878 18 C 2.651277 2.100000 2.668017 3.057784 2.836466 19 C 2.992717 2.905231 3.127745 2.774368 2.102092 20 H 2.709670 2.346545 3.365915 3.966486 3.605011 21 H 3.307067 3.626316 4.047487 3.540955 2.452644 22 O 4.620954 3.421805 3.337861 4.200058 4.763881 23 O 5.210663 4.907545 4.383783 3.502720 3.350906 6 7 8 9 10 6 C 0.000000 7 H 2.149491 0.000000 8 H 3.375943 2.510302 0.000000 9 H 3.785190 4.301168 2.505222 0.000000 10 H 3.410671 4.936215 4.161458 2.204610 0.000000 11 H 2.167386 4.289788 4.880102 4.089623 2.517585 12 H 1.099744 2.485468 4.290504 4.875143 4.326921 13 H 3.018590 4.535909 4.213638 2.941534 1.783253 14 H 3.587352 3.946090 2.565878 1.831199 2.853053 15 C 3.762790 5.121708 4.549834 3.138205 2.296027 16 O 4.476439 5.449515 4.193281 2.420030 2.435274 17 C 4.161694 4.574739 3.040105 1.988416 3.057216 18 C 2.981326 3.317420 2.557117 2.540717 3.237094 19 C 2.628770 3.784573 3.698578 3.178168 2.810310 20 H 3.342874 3.010807 2.447483 3.314881 4.285169 21 H 2.703883 3.910818 4.424682 4.236768 3.664537 22 O 5.191573 5.262802 3.268917 2.374779 3.954935 23 O 4.537766 6.149981 5.723627 4.105261 2.728944 11 12 13 14 15 11 H 0.000000 12 H 2.500132 0.000000 13 H 2.580353 3.861216 0.000000 14 H 4.271556 4.636184 2.336307 0.000000 15 C 2.882877 4.454286 3.847715 4.495737 0.000000 16 O 3.965337 5.353095 4.105151 4.124156 1.413640 17 C 4.371232 5.086303 4.353556 3.701075 2.287277 18 C 3.637210 3.788824 4.155534 3.729498 2.352987 19 C 2.543753 3.254950 3.827559 4.236578 1.495432 20 H 4.436232 3.998164 5.012108 4.306301 3.360846 21 H 2.592411 2.948904 4.479165 5.119227 2.241498 22 O 5.546671 6.150549 5.177028 4.060407 3.419861 23 O 3.092018 5.090725 4.279608 5.360993 1.221538 16 17 18 19 20 16 O 0.000000 17 C 1.417020 0.000000 18 C 2.378426 1.495997 0.000000 19 C 2.368400 2.339001 1.428157 0.000000 20 H 3.354115 2.241197 1.094388 2.258634 0.000000 21 H 3.348499 3.351468 2.256185 1.096159 2.728231 22 O 2.254589 1.230028 2.509344 3.551844 2.896944 23 O 2.239183 3.412636 3.561377 2.510841 4.540205 21 22 23 21 H 0.000000 22 O 4.529228 0.000000 23 O 2.911580 4.445860 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418480 0.508662 -0.622343 2 6 0 -1.469176 1.300294 0.047784 3 6 0 -0.879399 0.860044 1.351000 4 6 0 -0.798764 -0.648627 1.481166 5 6 0 -1.242248 -1.371125 0.246573 6 6 0 -2.303530 -0.853713 -0.515841 7 1 0 -3.110422 0.955363 -1.350395 8 1 0 -1.456046 2.390498 -0.123594 9 1 0 0.194478 1.261290 1.385312 10 1 0 0.267873 -0.915919 1.723958 11 1 0 -1.064085 -2.459687 0.247170 12 1 0 -2.899708 -1.514010 -1.162383 13 1 0 -1.395758 -1.013916 2.358558 14 1 0 -1.441124 1.317021 2.206890 15 6 0 1.439917 -1.116753 -0.240150 16 8 0 1.999913 0.056502 0.315059 17 6 0 1.324464 1.167595 -0.248136 18 6 0 0.185524 0.683975 -1.088930 19 6 0 0.261352 -0.742145 -1.080967 20 1 0 -0.173623 1.313863 -1.908649 21 1 0 -0.044712 -1.411278 -1.893464 22 8 0 1.809516 2.276520 -0.029091 23 8 0 2.006218 -2.164580 0.030989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2379676 0.8988558 0.6808555 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 472.8452400315 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) = -0.431162686482E-01 A.U. after 15 cycles Convg = 0.5971D-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 0.002919453 0.007993797 -0.000039484 2 6 -0.010145446 -0.000108233 0.013108994 3 6 -0.000273863 0.003881837 0.005948568 4 6 0.000406299 -0.003648175 -0.000752651 5 6 -0.009200998 -0.001537613 0.013707293 6 6 0.007362118 -0.007809093 0.001143087 7 1 -0.000668135 0.001979488 -0.002337669 8 1 0.000297816 -0.000427267 0.001144376 9 1 -0.001587857 0.001378457 -0.021076499 10 1 -0.000465334 -0.003117979 -0.001594755 11 1 -0.000513989 -0.000119833 0.001473703 12 1 -0.000564948 -0.001895827 -0.002490600 13 1 0.002945115 0.001337527 -0.002350274 14 1 0.001370404 -0.001190931 0.000130872 15 6 0.003301004 0.005897178 0.004049640 16 8 0.006565507 0.004938662 0.002764342 17 6 -0.001261150 0.007995985 0.017741760 18 6 -0.002361826 0.008752186 -0.010133102 19 6 -0.005375509 -0.010030089 -0.017875751 20 1 0.001164518 -0.003076043 0.005066190 21 1 -0.000772883 0.003164780 0.000326939 22 8 0.006146669 -0.017659217 -0.005387848 23 8 0.000713034 0.003300405 -0.002567132 ------------------------------------------------------------------- Cartesian Forces: Max 0.021076499 RMS 0.006486156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019487323 RMS 0.004013338 Search for a local minimum. Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.90D-03 DEPred=-1.10D-02 R= 8.97D-01 SS= 1.41D+00 RLast= 4.13D-01 DXNew= 2.4000D+00 1.2392D+00 Trust test= 8.97D-01 RLast= 4.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.00944 0.00996 0.01521 0.01560 Eigenvalues --- 0.01786 0.01961 0.02185 0.02265 0.02370 Eigenvalues --- 0.02383 0.02617 0.02947 0.03843 0.04276 Eigenvalues --- 0.05024 0.05728 0.07161 0.08024 0.08459 Eigenvalues --- 0.09719 0.11187 0.12539 0.13174 0.13774 Eigenvalues --- 0.14452 0.14665 0.15622 0.15817 0.16304 Eigenvalues --- 0.17343 0.19849 0.20762 0.22510 0.23342 Eigenvalues --- 0.24957 0.28628 0.29530 0.30202 0.31010 Eigenvalues --- 0.31029 0.31190 0.32040 0.33331 0.33552 Eigenvalues --- 0.33598 0.33677 0.34008 0.34736 0.34802 Eigenvalues --- 0.35086 0.40235 0.44885 0.46261 0.49037 Eigenvalues --- 0.52700 0.52988 0.59070 0.94967 1.02980 Eigenvalues --- 1.141221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21083381D-02 EMin= 4.59508687D-03 Quartic linear search produced a step of 0.06664. Iteration 1 RMS(Cart)= 0.06847146 RMS(Int)= 0.00465410 Iteration 2 RMS(Cart)= 0.00850403 RMS(Int)= 0.00051548 Iteration 3 RMS(Cart)= 0.00003927 RMS(Int)= 0.00051510 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00051510 Iteration 1 RMS(Cart)= 0.00006548 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00001015 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65702 0.00456 0.00097 0.01785 0.01874 2.67576 R2 2.59149 0.01347 -0.00387 0.00947 0.00549 2.59698 R3 2.07731 0.00067 0.00076 0.00311 0.00388 2.08119 R4 2.82830 -0.00623 0.00079 -0.02882 -0.02804 2.80026 R5 2.08563 -0.00029 -0.00097 -0.00520 -0.00618 2.07946 R6 3.96843 -0.01425 0.00000 0.00000 0.00000 3.96843 R7 2.86562 0.00645 -0.00424 -0.00249 -0.00664 2.85898 R8 2.16733 -0.00605 0.00404 -0.07371 -0.06995 2.09739 R9 2.11861 -0.00107 -0.00014 -0.00537 -0.00551 2.11310 R10 2.83011 -0.00287 -0.00018 -0.02034 -0.02033 2.80978 R11 2.12803 0.00028 -0.00104 0.00880 0.00777 2.13579 R12 2.12092 0.00078 -0.00038 -0.00026 -0.00063 2.12029 R13 2.65593 0.00750 0.00056 0.02936 0.02991 2.68584 R14 2.08445 0.00029 -0.00107 -0.00423 -0.00529 2.07916 R15 3.97238 -0.01052 0.00000 0.00000 0.00000 3.97238 R16 2.07821 0.00077 0.00066 0.00433 0.00499 2.08320 R17 3.75756 0.01949 0.01025 0.24208 0.25191 4.00947 R18 2.67139 -0.00346 0.00023 -0.01446 -0.01420 2.65720 R19 2.82596 -0.00551 0.00116 -0.00893 -0.00751 2.81845 R20 2.30837 -0.00383 -0.00075 -0.01061 -0.01136 2.29702 R21 2.67778 -0.01004 0.00218 -0.02502 -0.02311 2.65467 R22 2.82703 -0.00313 0.00150 0.01871 0.02009 2.84711 R23 2.32442 -0.01922 0.00275 -0.02390 -0.02114 2.30327 R24 2.69883 -0.00176 0.00330 0.01030 0.01376 2.71259 R25 2.06809 -0.00021 0.00041 0.00108 0.00149 2.06958 R26 2.07144 -0.00228 0.00065 -0.00361 -0.00296 2.06848 A1 2.05526 0.00043 -0.00121 -0.00565 -0.00797 2.04728 A2 2.10814 -0.00175 0.00094 -0.00967 -0.00839 2.09976 A3 2.10354 0.00161 0.00035 0.01950 0.02037 2.12391 A4 2.11232 -0.00260 0.00166 -0.04502 -0.04481 2.06751 A5 2.08309 0.00089 -0.00052 0.00820 0.00742 2.09052 A6 2.00544 0.00148 -0.00058 0.01435 0.01378 2.01922 A7 1.96963 0.00378 -0.00120 0.01745 0.01532 1.98495 A8 1.86723 -0.00416 -0.00100 -0.03637 -0.03730 1.82993 A9 1.92560 -0.00086 0.00099 -0.00521 -0.00358 1.92202 A10 1.87099 0.00165 0.00071 0.01362 0.01470 1.88569 A11 1.94619 -0.00255 -0.00153 -0.02394 -0.02532 1.92087 A12 1.87937 0.00210 0.00226 0.03579 0.03808 1.91745 A13 1.97518 0.00206 -0.00093 -0.00332 -0.00539 1.96979 A14 1.88076 0.00176 -0.00062 0.02374 0.02347 1.90422 A15 1.94188 -0.00158 -0.00104 -0.02458 -0.02548 1.91640 A16 1.92166 -0.00268 0.00033 -0.00689 -0.00629 1.91538 A17 1.90701 -0.00018 0.00053 -0.00715 -0.00672 1.90029 A18 1.83178 0.00047 0.00199 0.02038 0.02243 1.85420 A19 2.08655 -0.00328 0.00144 -0.04256 -0.04248 2.04407 A20 2.01287 0.00129 -0.00037 0.01089 0.01052 2.02339 A21 2.07781 0.00150 -0.00071 0.00879 0.00796 2.08577 A22 2.06140 -0.00082 -0.00147 -0.00171 -0.00421 2.05719 A23 2.10062 0.00212 0.00050 0.01604 0.01694 2.11756 A24 2.10277 -0.00084 0.00102 -0.00976 -0.00836 2.09440 A25 2.08408 -0.00620 -0.00010 -0.02225 -0.02394 2.06014 A26 1.90194 0.00255 0.00052 0.02179 0.02205 1.92399 A27 2.02762 -0.00150 -0.00070 -0.01623 -0.01812 2.00950 A28 2.35328 -0.00101 0.00023 -0.00369 -0.00468 2.34860 A29 1.88162 -0.00067 0.00027 -0.00379 -0.00335 1.87828 A30 1.55213 -0.00061 -0.00142 -0.05372 -0.05482 1.49730 A31 1.61509 0.00123 -0.00195 0.00942 0.00689 1.62198 A32 1.60613 0.00065 -0.00176 -0.00839 -0.00988 1.59626 A33 1.91006 0.00108 -0.00005 0.00177 0.00129 1.91135 A34 2.03550 -0.00184 0.00032 -0.00639 -0.00685 2.02865 A35 2.33471 0.00063 0.00041 0.00833 0.00822 2.34294 A36 1.85382 0.00047 -0.00050 0.00066 -0.00013 1.85369 A37 2.07688 0.00136 0.00022 0.00174 0.00067 2.07754 A38 2.20973 -0.00139 -0.00244 -0.03188 -0.03471 2.17502 A39 1.87038 -0.00333 0.00003 -0.01948 -0.01982 1.85057 A40 2.07590 0.00222 0.00164 0.00368 0.00334 2.07924 A41 2.20261 -0.00066 -0.00033 -0.02896 -0.03056 2.17205 D1 -0.58328 0.00030 -0.00129 -0.07072 -0.07138 -0.65466 D2 3.00464 0.00052 -0.00252 -0.01692 -0.01922 2.98543 D3 2.75003 -0.00154 -0.00180 -0.09732 -0.09849 2.65155 D4 0.05477 -0.00131 -0.00303 -0.04352 -0.04633 0.00844 D5 -0.00730 0.00064 0.00014 -0.00191 -0.00152 -0.00881 D6 -2.94495 -0.00176 -0.00024 -0.02566 -0.02614 -2.97110 D7 2.94311 0.00208 0.00072 0.02128 0.02263 2.96574 D8 0.00545 -0.00031 0.00034 -0.00247 -0.00199 0.00346 D9 0.52453 -0.00026 0.00010 0.07780 0.07797 0.60249 D10 2.57810 0.00125 -0.00038 0.08122 0.08056 2.65866 D11 -1.66551 0.00093 0.00226 0.10035 0.10274 -1.56277 D12 -3.04480 -0.00056 0.00126 0.02561 0.02714 -3.01766 D13 -0.99122 0.00096 0.00078 0.02903 0.02973 -0.96149 D14 1.04835 0.00063 0.00343 0.04816 0.05192 1.10026 D15 0.06523 0.00126 0.00211 -0.00858 -0.00652 0.05870 D16 2.19421 0.00043 0.00147 -0.00270 -0.00139 2.19282 D17 -2.08985 0.00116 0.00295 0.02230 0.02502 -2.06483 D18 -1.98613 0.00315 0.00357 0.01738 0.02115 -1.96498 D19 0.14285 0.00232 0.00293 0.02326 0.02628 0.16913 D20 2.14198 0.00305 0.00441 0.04825 0.05269 2.19467 D21 2.24410 0.00102 0.00124 -0.02088 -0.01950 2.22459 D22 -1.91011 0.00020 0.00060 -0.01500 -0.01437 -1.92448 D23 0.08902 0.00093 0.00207 0.00999 0.01204 0.10106 D24 -0.72982 0.00063 0.00098 0.05885 0.06041 -0.66941 D25 1.38737 0.00371 -0.00060 0.06696 0.06578 1.45316 D26 -2.79969 0.00275 -0.00082 0.06555 0.06542 -2.73427 D27 -0.62829 -0.00070 -0.00369 -0.06025 -0.06395 -0.69224 D28 2.99569 -0.00015 -0.00421 -0.01498 -0.01930 2.97639 D29 -2.73421 -0.00243 -0.00249 -0.08352 -0.08587 -2.82009 D30 0.88977 -0.00189 -0.00301 -0.03825 -0.04122 0.84855 D31 1.54586 -0.00141 -0.00532 -0.10013 -0.10550 1.44036 D32 -1.11335 -0.00086 -0.00585 -0.05486 -0.06084 -1.17419 D33 0.62381 -0.00105 0.00235 0.06980 0.07188 0.69569 D34 -2.72198 0.00170 0.00266 0.09673 0.09924 -2.62274 D35 -3.01803 -0.00174 0.00302 0.02269 0.02557 -2.99246 D36 -0.08063 0.00102 0.00333 0.04961 0.05293 -0.02770 D37 -1.79430 0.00174 0.00231 -0.06458 -0.06183 -1.85613 D38 0.11529 0.00280 0.00215 -0.06502 -0.06264 0.05265 D39 2.45372 0.00360 0.00209 -0.05659 -0.05472 2.39900 D40 -0.10922 -0.00043 0.00169 -0.00748 -0.00599 -0.11521 D41 3.00848 0.00112 0.00302 0.05815 0.06076 3.06924 D42 0.06743 0.00260 -0.00476 0.03328 0.02857 0.09600 D43 2.70809 -0.00075 -0.00277 -0.05226 -0.05514 2.65295 D44 -3.04393 0.00063 -0.00641 -0.04966 -0.05613 -3.10006 D45 -0.40327 -0.00272 -0.00442 -0.13520 -0.13984 -0.54311 D46 1.72089 -0.00103 -0.00073 -0.03116 -0.03230 1.68858 D47 0.10970 -0.00212 0.00185 -0.02221 -0.02025 0.08945 D48 -2.96133 -0.00060 -0.00340 -0.06743 -0.07030 -3.03163 D49 -1.63368 0.00377 -0.00260 0.09567 0.09302 -1.54066 D50 2.02100 0.00357 0.00298 0.15390 0.15704 2.17804 D51 -0.06705 0.00361 -0.00481 0.04206 0.03730 -0.02975 D52 -2.69557 0.00340 0.00078 0.10028 0.10133 -2.59424 D53 2.98716 0.00160 0.00166 0.09714 0.09900 3.08616 D54 0.35864 0.00139 0.00725 0.15537 0.16303 0.52167 D55 -0.00024 -0.00374 0.00568 -0.04430 -0.03820 -0.03843 D56 -2.59403 -0.00104 0.00272 0.03684 0.03841 -2.55562 D57 2.57704 -0.00237 0.00048 -0.09412 -0.09220 2.48483 D58 -0.01676 0.00032 -0.00248 -0.01298 -0.01560 -0.03236 Item Value Threshold Converged? Maximum Force 0.020195 0.000450 NO RMS Force 0.003704 0.000300 NO Maximum Displacement 0.262867 0.001800 NO RMS Displacement 0.071243 0.001200 NO Predicted change in Energy=-8.028669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992105 1.079852 -1.059904 2 6 0 -0.187414 1.728090 -0.620094 3 6 0 -1.496209 1.137259 -0.985895 4 6 0 -1.489318 -0.374849 -1.034537 5 6 0 -0.184920 -0.959990 -0.625954 6 6 0 0.990544 -0.294386 -1.067887 7 1 0 1.913554 1.658373 -1.230628 8 1 0 -0.184308 2.816198 -0.456100 9 1 0 -2.186670 1.451989 -0.175919 10 1 0 -2.311019 -0.770171 -0.366772 11 1 0 -0.169726 -2.051237 -0.486350 12 1 0 1.915769 -0.867587 -1.242950 13 1 0 -1.734062 -0.722864 -2.072752 14 1 0 -1.844987 1.550856 -1.964501 15 6 0 -1.366002 -0.775484 1.851163 16 8 0 -2.213310 0.335029 2.012486 17 6 0 -1.441750 1.491435 1.810341 18 6 0 -0.052119 1.100237 1.379280 19 6 0 -0.023186 -0.334904 1.374521 20 1 0 0.791604 1.738638 1.662098 21 1 0 0.855500 -0.937335 1.625754 22 8 0 -1.996235 2.554318 2.030329 23 8 0 -1.879995 -1.853964 2.075223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415949 0.000000 3 C 2.490077 1.481836 0.000000 4 C 2.876502 2.507802 1.512906 0.000000 5 C 2.394714 2.688088 2.499498 1.486871 0.000000 6 C 1.374262 2.382963 2.870587 2.481391 1.421284 7 H 1.101318 2.188990 3.458026 3.968878 3.409553 8 H 2.182527 1.100401 2.195587 3.495772 3.780006 9 H 3.320321 2.066530 1.109888 2.135618 3.166572 10 H 3.848850 3.288644 2.164605 1.130213 2.150234 11 H 3.388589 3.781734 3.489357 2.202750 1.100246 12 H 2.163140 3.398362 3.965738 3.446860 2.191372 13 H 3.421642 3.241838 2.167461 1.122009 2.132908 14 H 3.014836 2.141585 1.118203 2.167874 3.294219 15 C 4.180581 3.709996 3.424097 2.915987 2.750474 16 O 4.502114 3.602132 3.185608 3.211299 3.571108 17 C 3.785678 2.745247 2.819104 3.402736 3.677586 18 C 2.653382 2.100000 2.771430 3.173001 2.878044 19 C 2.993121 2.874266 3.147797 2.820408 2.102092 20 H 2.807756 2.483343 3.550721 4.115978 3.670337 21 H 3.361616 3.638131 4.081077 3.590503 2.480560 22 O 4.544642 3.313492 3.369821 4.269706 4.763094 23 O 5.165778 4.791730 4.297110 3.465691 3.311922 6 7 8 9 10 6 C 0.000000 7 H 2.166034 0.000000 8 H 3.380871 2.518229 0.000000 9 H 3.733647 4.238731 2.439061 0.000000 10 H 3.408556 4.948848 4.170481 2.233804 0.000000 11 H 2.184247 4.319168 4.867550 4.054260 2.498113 12 H 1.102382 2.525991 4.312740 4.832079 4.317744 13 H 2.935443 4.436730 4.188109 2.921098 1.801524 14 H 3.499868 3.831026 2.575697 1.823608 2.856062 15 C 3.782277 5.116306 4.429451 3.121569 2.410875 16 O 4.488824 5.412951 4.045610 2.457118 2.625240 17 C 4.170060 4.531382 2.910826 2.121719 3.257347 18 C 3.003455 3.314665 2.516070 2.664335 3.413173 19 C 2.644739 3.809319 3.647817 3.205856 2.907875 20 H 3.409630 3.103720 2.569105 3.511494 4.476238 21 H 2.772602 4.002012 4.416370 4.267282 3.744989 22 O 5.160901 5.169430 3.087715 2.473646 4.110646 23 O 4.533367 6.136463 5.576142 4.011361 2.706239 11 12 13 14 15 11 H 0.000000 12 H 2.514509 0.000000 13 H 2.593915 3.745768 0.000000 14 H 4.238691 4.529104 2.278997 0.000000 15 C 2.919348 4.511323 3.941491 4.494505 0.000000 16 O 4.014310 5.393834 4.247116 4.174964 1.406128 17 C 4.409463 5.114733 4.479619 3.796783 2.268551 18 C 3.664178 3.823742 4.250783 3.820772 2.338225 19 C 2.535767 3.300674 3.867985 4.245482 1.491461 20 H 4.461293 4.061460 5.136837 4.487660 3.318406 21 H 2.598625 3.059166 4.520042 5.135529 2.238767 22 O 5.557063 6.142276 5.257750 4.121708 3.393653 23 O 3.086356 5.137220 4.301905 5.283313 1.215529 16 17 18 19 20 16 O 0.000000 17 C 1.404793 0.000000 18 C 2.378496 1.506627 0.000000 19 C 2.377489 2.353248 1.435441 0.000000 20 H 3.335027 2.251878 1.095176 2.246366 0.000000 21 H 3.344558 3.348186 2.244153 1.094591 2.676982 22 O 2.229952 1.218840 2.513524 3.559580 2.927964 23 O 2.215113 3.384363 3.542990 2.499254 4.496099 21 22 23 21 H 0.000000 22 O 4.526336 0.000000 23 O 2.919788 4.410043 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350814 0.654519 -0.618194 2 6 0 -1.333945 1.338008 0.091546 3 6 0 -0.890160 0.788120 1.394049 4 6 0 -0.909896 -0.723418 1.455283 5 6 0 -1.296918 -1.348872 0.163073 6 6 0 -2.334410 -0.719011 -0.576476 7 1 0 -3.019808 1.204746 -1.298341 8 1 0 -1.217677 2.425274 -0.031805 9 1 0 0.162758 1.122731 1.500122 10 1 0 0.110785 -1.094295 1.768398 11 1 0 -1.172528 -2.440269 0.100457 12 1 0 -2.990575 -1.320073 -1.227183 13 1 0 -1.624574 -1.062288 2.251089 14 1 0 -1.509285 1.213609 2.222313 15 6 0 1.412006 -1.131740 -0.260824 16 8 0 2.004315 0.004010 0.319208 17 6 0 1.384407 1.136491 -0.234547 18 6 0 0.252379 0.703465 -1.129491 19 6 0 0.255266 -0.731880 -1.113185 20 1 0 0.000990 1.315283 -2.002356 21 1 0 -0.021928 -1.361336 -1.964700 22 8 0 1.861165 2.215570 0.071821 23 8 0 1.903813 -2.194264 0.065797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2361522 0.8992614 0.6874094 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 472.8678431912 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) = -0.486026590041E-01 A.U. after 15 cycles Convg = 0.4966D-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 0.006047024 -0.001627552 0.000539287 2 6 0.010870613 -0.001215013 0.021162329 3 6 -0.000201896 -0.000919622 0.000494322 4 6 -0.006629299 -0.006247294 0.001732664 5 6 0.006697622 0.005552647 0.019312779 6 6 0.006546219 -0.001949240 0.002974795 7 1 -0.001593090 -0.000728317 -0.001363461 8 1 0.000698563 0.001908975 0.000319299 9 1 -0.017944873 0.005481709 -0.003233621 10 1 0.001304224 -0.000193161 -0.002413424 11 1 0.000415509 -0.001247440 0.001682775 12 1 -0.002201276 0.000699496 -0.001275333 13 1 0.000924337 -0.001075575 -0.001714982 14 1 -0.000842839 0.001984150 -0.001321098 15 6 0.005164812 0.003975136 -0.006401387 16 8 0.002581913 0.003030834 0.003571086 17 6 0.016263038 -0.003418993 0.006573940 18 6 -0.012867600 0.013514326 -0.021982697 19 6 -0.007748882 -0.008775203 -0.019677732 20 1 -0.000920465 -0.001332762 -0.001330409 21 1 -0.000099156 0.001061368 -0.000972356 22 8 -0.002331245 0.004937099 0.000021024 23 8 -0.004133251 -0.013415568 0.003302201 ------------------------------------------------------------------- Cartesian Forces: Max 0.021982697 RMS 0.007254997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024467883 RMS 0.004902437 Search for a local minimum. Step number 8 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.49D-03 DEPred=-8.03D-03 R= 6.83D-01 SS= 1.41D+00 RLast= 5.85D-01 DXNew= 2.4000D+00 1.7545D+00 Trust test= 6.83D-01 RLast= 5.85D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00547 0.00987 0.01145 0.01377 0.01793 Eigenvalues --- 0.01868 0.02030 0.02188 0.02220 0.02368 Eigenvalues --- 0.02638 0.02863 0.03155 0.03991 0.04261 Eigenvalues --- 0.05027 0.05582 0.06989 0.07644 0.08743 Eigenvalues --- 0.09633 0.10899 0.11974 0.12365 0.13464 Eigenvalues --- 0.14087 0.14368 0.15697 0.15872 0.16357 Eigenvalues --- 0.18146 0.19686 0.20704 0.22699 0.23271 Eigenvalues --- 0.24936 0.28194 0.29470 0.30065 0.31015 Eigenvalues --- 0.31035 0.31141 0.31958 0.33319 0.33554 Eigenvalues --- 0.33580 0.33677 0.34094 0.34326 0.34754 Eigenvalues --- 0.34911 0.40081 0.43627 0.48666 0.49843 Eigenvalues --- 0.52399 0.54160 0.63634 0.96414 1.00608 Eigenvalues --- 1.198191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.84389274D-03 EMin= 5.46804158D-03 Quartic linear search produced a step of -0.09063. Iteration 1 RMS(Cart)= 0.03281107 RMS(Int)= 0.00092824 Iteration 2 RMS(Cart)= 0.00087844 RMS(Int)= 0.00036995 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00036995 Iteration 1 RMS(Cart)= 0.00004237 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67576 0.00643 -0.00170 0.02597 0.02436 2.70012 R2 2.59698 0.00108 -0.00050 0.00678 0.00639 2.60337 R3 2.08119 -0.00150 -0.00035 -0.00052 -0.00087 2.08032 R4 2.80026 0.01530 0.00254 0.02244 0.02498 2.82525 R5 2.07946 0.00194 0.00056 0.00170 0.00226 2.08172 R6 3.96843 -0.02314 0.00000 0.00000 0.00000 3.96843 R7 2.85898 0.01077 0.00060 0.02719 0.02773 2.88671 R8 2.09739 0.01693 0.00634 0.02238 0.02869 2.12608 R9 2.11310 0.00215 0.00050 0.00207 0.00257 2.11566 R10 2.80978 0.00833 0.00184 0.00920 0.01096 2.82074 R11 2.13579 -0.00231 -0.00070 -0.00405 -0.00476 2.13103 R12 2.12029 0.00172 0.00006 0.00481 0.00486 2.12515 R13 2.68584 0.00211 -0.00271 0.02249 0.01978 2.70562 R14 2.07916 0.00146 0.00048 0.00110 0.00158 2.08074 R15 3.97238 -0.02447 0.00000 0.00000 0.00000 3.97238 R16 2.08320 -0.00201 -0.00045 -0.00172 -0.00217 2.08103 R17 4.00947 0.00763 -0.02283 0.19201 0.16910 4.17856 R18 2.65720 0.00287 0.00129 -0.00012 0.00119 2.65838 R19 2.81845 -0.00363 0.00068 -0.01406 -0.01359 2.80486 R20 2.29702 0.01426 0.00103 0.00696 0.00798 2.30500 R21 2.65467 0.00333 0.00209 -0.00620 -0.00391 2.65076 R22 2.84711 -0.01295 -0.00182 -0.02828 -0.02995 2.81716 R23 2.30327 0.00537 0.00192 -0.00128 0.00063 2.30391 R24 2.71259 0.00376 -0.00125 0.02054 0.01910 2.73169 R25 2.06958 -0.00183 -0.00013 -0.00334 -0.00348 2.06610 R26 2.06848 -0.00089 0.00027 -0.00423 -0.00396 2.06451 A1 2.04728 0.00168 0.00072 0.00831 0.00901 2.05629 A2 2.09976 -0.00071 0.00076 -0.00766 -0.00778 2.09198 A3 2.12391 -0.00084 -0.00185 0.00901 0.00631 2.13022 A4 2.06751 0.00157 0.00406 -0.00172 0.00259 2.07010 A5 2.09052 -0.00110 -0.00067 -0.00471 -0.00549 2.08502 A6 2.01922 -0.00017 -0.00125 0.00396 0.00270 2.02192 A7 1.98495 -0.00511 -0.00139 -0.00157 -0.00317 1.98178 A8 1.82993 0.00359 0.00338 0.01188 0.01506 1.84499 A9 1.92202 0.00001 0.00032 -0.01238 -0.01207 1.90995 A10 1.88569 0.00431 -0.00133 0.02027 0.01893 1.90462 A11 1.92087 0.00091 0.00229 -0.01171 -0.00952 1.91135 A12 1.91745 -0.00360 -0.00345 -0.00475 -0.00813 1.90932 A13 1.96979 0.00095 0.00049 0.00481 0.00536 1.97515 A14 1.90422 0.00022 -0.00213 0.01603 0.01380 1.91803 A15 1.91640 0.00047 0.00231 -0.01043 -0.00817 1.90823 A16 1.91538 0.00047 0.00057 -0.00335 -0.00293 1.91245 A17 1.90029 -0.00204 0.00061 -0.02133 -0.02076 1.87953 A18 1.85420 -0.00014 -0.00203 0.01482 0.01278 1.86698 A19 2.04407 0.00254 0.00385 0.00222 0.00632 2.05040 A20 2.02339 -0.00053 -0.00095 0.00581 0.00469 2.02808 A21 2.08577 -0.00155 -0.00072 0.00181 0.00085 2.08663 A22 2.05719 0.00023 0.00038 0.00029 0.00042 2.05760 A23 2.11756 0.00021 -0.00154 0.01395 0.01146 2.12902 A24 2.09440 -0.00018 0.00076 -0.00267 -0.00292 2.09149 A25 2.06014 -0.00730 0.00217 -0.03823 -0.03614 2.02400 A26 1.92399 -0.00709 -0.00200 -0.00583 -0.00962 1.91436 A27 2.00950 0.00562 0.00164 0.00701 0.00803 2.01753 A28 2.34860 0.00148 0.00042 0.00231 0.00210 2.35070 A29 1.87828 0.00371 0.00030 0.00958 0.00931 1.88758 A30 1.49730 0.00534 0.00497 0.00125 0.00668 1.50398 A31 1.62198 -0.00967 -0.00062 -0.04406 -0.04477 1.57721 A32 1.59626 0.00356 0.00090 0.01080 0.01170 1.60796 A33 1.91135 -0.00102 -0.00012 0.00233 0.00199 1.91334 A34 2.02865 -0.00023 0.00062 -0.00326 -0.00264 2.02601 A35 2.34294 0.00129 -0.00075 0.00174 0.00086 2.34380 A36 1.85369 0.00059 0.00001 -0.00181 -0.00338 1.85031 A37 2.07754 0.00071 -0.00006 -0.00697 -0.00810 2.06944 A38 2.17502 -0.00112 0.00315 -0.03660 -0.03348 2.14155 A39 1.85057 0.00373 0.00180 0.00428 0.00519 1.85576 A40 2.07924 -0.00068 -0.00030 0.01450 0.01515 2.09439 A41 2.17205 -0.00246 0.00277 -0.01721 -0.01424 2.15781 D1 -0.65466 0.00044 0.00647 0.00570 0.01209 -0.64257 D2 2.98543 -0.00017 0.00174 0.01000 0.01175 2.99717 D3 2.65155 -0.00036 0.00893 -0.05968 -0.05070 2.60085 D4 0.00844 -0.00097 0.00420 -0.05538 -0.05104 -0.04259 D5 -0.00881 0.00085 0.00014 0.01428 0.01437 0.00556 D6 -2.97110 -0.00081 0.00237 -0.05856 -0.05658 -3.02768 D7 2.96574 0.00168 -0.00205 0.07895 0.07721 3.04296 D8 0.00346 0.00002 0.00018 0.00611 0.00626 0.00972 D9 0.60249 -0.00303 -0.00707 -0.02410 -0.03099 0.57150 D10 2.65866 0.00178 -0.00730 0.00725 0.00017 2.65883 D11 -1.56277 -0.00045 -0.00931 0.00214 -0.00709 -1.56986 D12 -3.01766 -0.00273 -0.00246 -0.03059 -0.03297 -3.05063 D13 -0.96149 0.00208 -0.00269 0.00077 -0.00180 -0.96329 D14 1.10026 -0.00015 -0.00471 -0.00434 -0.00906 1.09120 D15 0.05870 0.00109 0.00059 0.01799 0.01854 0.07724 D16 2.19282 0.00249 0.00013 0.02845 0.02855 2.22137 D17 -2.06483 0.00272 -0.00227 0.04954 0.04721 -2.01762 D18 -1.96498 -0.00320 -0.00192 -0.00890 -0.01081 -1.97579 D19 0.16913 -0.00180 -0.00238 0.00156 -0.00080 0.16834 D20 2.19467 -0.00157 -0.00478 0.02265 0.01786 2.21253 D21 2.22459 -0.00198 0.00177 -0.00861 -0.00677 2.21783 D22 -1.92448 -0.00057 0.00130 0.00185 0.00325 -1.92123 D23 0.10106 -0.00034 -0.00109 0.02294 0.02191 0.12297 D24 -0.66941 -0.00026 -0.00547 -0.02087 -0.02622 -0.69563 D25 1.45316 -0.00208 -0.00596 -0.00585 -0.01133 1.44182 D26 -2.73427 -0.00047 -0.00593 -0.01056 -0.01627 -2.75054 D27 -0.69224 0.00014 0.00580 -0.00212 0.00360 -0.68864 D28 2.97639 -0.00020 0.00175 -0.02090 -0.01927 2.95712 D29 -2.82009 -0.00114 0.00778 -0.02357 -0.01577 -2.83585 D30 0.84855 -0.00148 0.00374 -0.04235 -0.03864 0.80991 D31 1.44036 -0.00008 0.00956 -0.02742 -0.01782 1.42254 D32 -1.17419 -0.00042 0.00551 -0.04620 -0.04070 -1.21489 D33 0.69569 -0.00092 -0.00651 -0.01564 -0.02209 0.67360 D34 -2.62274 0.00076 -0.00899 0.05798 0.04880 -2.57393 D35 -2.99246 -0.00018 -0.00232 0.00508 0.00285 -2.98961 D36 -0.02770 0.00150 -0.00480 0.07870 0.07375 0.04605 D37 -1.85613 -0.00273 0.00560 0.00568 0.01142 -1.84471 D38 0.05265 -0.00302 0.00568 0.01070 0.01633 0.06898 D39 2.39900 -0.00221 0.00496 0.00971 0.01480 2.41380 D40 -0.11521 -0.00044 0.00054 0.06815 0.06877 -0.04644 D41 3.06924 -0.00077 -0.00551 -0.00029 -0.00550 3.06374 D42 0.09600 0.00005 -0.00259 -0.09615 -0.09826 -0.00226 D43 2.65295 0.00013 0.00500 -0.10083 -0.09526 2.55769 D44 -3.10006 0.00054 0.00509 -0.00908 -0.00393 -3.10399 D45 -0.54311 0.00061 0.01267 -0.01377 -0.00094 -0.54404 D46 1.68858 -0.00740 0.00293 -0.06126 -0.05822 1.63036 D47 0.08945 0.00093 0.00184 -0.01473 -0.01285 0.07660 D48 -3.03163 -0.00077 0.00637 -0.04833 -0.04170 -3.07333 D49 -1.54066 -0.00278 -0.00843 -0.03026 -0.03875 -1.57941 D50 2.17804 -0.00263 -0.01423 0.04779 0.03376 2.21180 D51 -0.02975 -0.00055 -0.00338 -0.04437 -0.04752 -0.07727 D52 -2.59424 -0.00039 -0.00918 0.03368 0.02500 -2.56924 D53 3.08616 0.00155 -0.00897 -0.00238 -0.01137 3.07479 D54 0.52167 0.00170 -0.01478 0.07568 0.06114 0.58282 D55 -0.03843 0.00000 0.00346 0.08128 0.08507 0.04664 D56 -2.55562 -0.00102 -0.00348 0.07205 0.06895 -2.48667 D57 2.48483 0.00067 0.00836 0.01121 0.02018 2.50502 D58 -0.03236 -0.00036 0.00141 0.00198 0.00406 -0.02829 Item Value Threshold Converged? Maximum Force 0.017649 0.000450 NO RMS Force 0.003869 0.000300 NO Maximum Displacement 0.167807 0.001800 NO RMS Displacement 0.032684 0.001200 NO Predicted change in Energy=-3.387461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005919 1.080381 -1.054431 2 6 0 -0.187143 1.745230 -0.634715 3 6 0 -1.507045 1.141775 -0.993733 4 6 0 -1.486823 -0.384861 -1.043438 5 6 0 -0.179728 -0.968921 -0.621013 6 6 0 1.011686 -0.297213 -1.044400 7 1 0 1.910116 1.666776 -1.279055 8 1 0 -0.179538 2.838589 -0.500461 9 1 0 -2.222555 1.475060 -0.192016 10 1 0 -2.312735 -0.800801 -0.398024 11 1 0 -0.162236 -2.058601 -0.463947 12 1 0 1.923863 -0.878229 -1.251935 13 1 0 -1.689306 -0.725823 -2.095785 14 1 0 -1.843624 1.543701 -1.982968 15 6 0 -1.387868 -0.780247 1.830324 16 8 0 -2.198107 0.342438 2.079426 17 6 0 -1.425188 1.494179 1.870325 18 6 0 -0.077675 1.107648 1.363161 19 6 0 -0.044855 -0.337436 1.379443 20 1 0 0.782537 1.721229 1.644116 21 1 0 0.840305 -0.919632 1.646052 22 8 0 -1.968572 2.556826 2.119128 23 8 0 -1.903579 -1.862564 2.054897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428840 0.000000 3 C 2.514447 1.495056 0.000000 4 C 2.891508 2.528539 1.527579 0.000000 5 C 2.406917 2.714195 2.521057 1.492671 0.000000 6 C 1.377643 2.403457 2.901251 2.500046 1.431752 7 H 1.100858 2.195410 3.469009 3.975415 3.427443 8 H 2.191686 1.101598 2.210152 3.520576 3.809418 9 H 3.364903 2.100446 1.125071 2.173829 3.214067 10 H 3.870811 3.325122 2.185774 1.127695 2.151211 11 H 3.400951 3.807744 3.511637 2.211729 1.101081 12 H 2.172046 3.423426 3.989764 3.452486 2.198040 13 H 3.407496 3.239957 2.176157 1.124583 2.124352 14 H 3.032613 2.145304 1.119560 2.174713 3.307074 15 C 4.184968 3.727759 3.418138 2.902521 2.739389 16 O 4.542180 3.657644 3.249741 3.284383 3.617443 17 C 3.825664 2.805531 2.886818 3.467652 3.718171 18 C 2.649465 2.100000 2.756667 3.163069 2.873934 19 C 3.006339 2.900789 3.155635 2.819907 2.102092 20 H 2.782578 2.476676 3.540650 4.099824 3.646049 21 H 3.364534 3.655002 4.089978 3.596507 2.486460 22 O 4.593361 3.378732 3.450403 4.345968 4.810325 23 O 5.176294 4.816258 4.298539 3.457886 3.306170 6 7 8 9 10 6 C 0.000000 7 H 2.172439 0.000000 8 H 3.398255 2.519129 0.000000 9 H 3.785211 4.277543 2.475533 0.000000 10 H 3.423912 4.969670 4.219737 2.286945 0.000000 11 H 2.194883 4.340217 4.897357 4.099466 2.492198 12 H 1.101235 2.545187 4.336329 4.884074 4.322490 13 H 2.929927 4.398570 4.186824 2.958476 1.810160 14 H 3.524580 3.821152 2.577546 1.831887 2.868589 15 C 3.775608 5.151005 4.470861 3.142128 2.412744 16 O 4.524402 5.469073 4.118399 2.538283 2.730915 17 C 4.200364 4.590494 2.996616 2.211201 3.346652 18 C 2.992773 3.353392 2.545511 2.674711 3.426287 19 C 2.644412 3.860880 3.693145 3.239908 2.918454 20 H 3.369679 3.133581 2.602555 3.530234 4.484604 21 H 2.766823 4.048488 4.446553 4.300483 3.759525 22 O 5.199556 5.232978 3.184695 2.564393 4.210482 23 O 4.533733 6.173795 5.621656 4.036099 2.703992 11 12 13 14 15 11 H 0.000000 12 H 2.523096 0.000000 13 H 2.602140 3.713529 0.000000 14 H 4.255711 4.538074 2.277561 0.000000 15 C 2.898282 4.525204 3.938040 4.488835 0.000000 16 O 4.047037 5.438624 4.339637 4.251086 1.406756 17 C 4.434650 5.156837 4.552823 3.876262 2.275084 18 C 3.656584 3.845593 4.233589 3.808582 2.344993 19 C 2.524733 3.330534 3.864230 4.252065 1.484270 20 H 4.429858 4.055480 5.107340 4.481514 3.317034 21 H 2.598930 3.094211 4.520822 5.142108 2.240120 22 O 5.589033 6.189889 5.349698 4.227201 3.399512 23 O 3.068433 5.152995 4.308858 5.283047 1.219754 16 17 18 19 20 16 O 0.000000 17 C 1.402723 0.000000 18 C 2.365336 1.490776 0.000000 19 C 2.364043 2.345441 1.445548 0.000000 20 H 3.312822 2.230867 1.093335 2.234442 0.000000 21 H 3.318521 3.318017 2.243341 1.092493 2.641494 22 O 2.226606 1.219175 2.499420 3.553107 2.914182 23 O 2.224721 3.395681 3.554516 2.497420 4.497503 21 22 23 21 H 0.000000 22 O 4.494369 0.000000 23 O 2.930047 4.420334 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.349412 0.700512 -0.629085 2 6 0 -1.338301 1.370629 0.126017 3 6 0 -0.900564 0.773120 1.424695 4 6 0 -0.949480 -0.753586 1.441329 5 6 0 -1.324583 -1.343530 0.122492 6 6 0 -2.341009 -0.677095 -0.634250 7 1 0 -3.040652 1.282891 -1.257502 8 1 0 -1.233596 2.463927 0.040848 9 1 0 0.162933 1.109496 1.571694 10 1 0 0.047385 -1.165914 1.769873 11 1 0 -1.201230 -2.433297 0.024665 12 1 0 -3.019712 -1.262154 -1.274396 13 1 0 -1.710287 -1.093507 2.196520 14 1 0 -1.536074 1.176670 2.253362 15 6 0 1.383959 -1.149772 -0.238769 16 8 0 2.039176 -0.023510 0.291504 17 6 0 1.432549 1.124793 -0.238624 18 6 0 0.262163 0.732312 -1.074428 19 6 0 0.260865 -0.712906 -1.105294 20 1 0 0.015382 1.342011 -1.947783 21 1 0 -0.008873 -1.299083 -1.986871 22 8 0 1.939144 2.189825 0.070337 23 8 0 1.860130 -2.229803 0.068795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2303755 0.8870221 0.6775004 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 471.3292561593 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) = -0.514811076585E-01 A.U. after 14 cycles Convg = 0.7537D-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 -0.004482659 -0.005507289 -0.000591956 2 6 0.007388277 -0.015866575 0.023784868 3 6 0.004601163 -0.003774047 0.005639509 4 6 0.000498020 0.002186535 0.000531171 5 6 0.009979533 0.014767545 0.024514073 6 6 -0.004499021 0.004057816 0.000442215 7 1 -0.001129443 -0.001316742 0.000956445 8 1 0.000398869 -0.000283642 0.000876161 9 1 -0.007917023 0.000496408 -0.007846897 10 1 0.000887019 0.001320091 -0.002245518 11 1 0.000296629 -0.000243032 0.000094628 12 1 -0.001508984 0.001318636 0.000786659 13 1 -0.000432840 -0.000058137 0.000070170 14 1 -0.000948910 0.001210192 -0.000042419 15 6 0.003386861 -0.000458323 0.007416926 16 8 -0.003334950 -0.001482839 0.001908056 17 6 0.006633935 0.000363757 -0.000202978 18 6 -0.001093613 0.007384880 -0.021309805 19 6 -0.005115302 -0.005117816 -0.033129840 20 1 0.001067341 0.000678002 -0.001004786 21 1 0.000319687 -0.000410295 -0.000511736 22 8 -0.002729647 0.005062111 0.001292400 23 8 -0.002264940 -0.004327235 -0.001427345 ------------------------------------------------------------------- Cartesian Forces: Max 0.033129840 RMS 0.007562904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027384127 RMS 0.004162130 Search for a local minimum. Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.88D-03 DEPred=-3.39D-03 R= 8.50D-01 SS= 1.41D+00 RLast= 3.57D-01 DXNew= 2.9506D+00 1.0705D+00 Trust test= 8.50D-01 RLast= 3.57D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00549 0.00962 0.01114 0.01602 0.01802 Eigenvalues --- 0.01941 0.02036 0.02174 0.02266 0.02368 Eigenvalues --- 0.02619 0.02842 0.03775 0.04075 0.04227 Eigenvalues --- 0.05031 0.05372 0.06658 0.07491 0.08826 Eigenvalues --- 0.09702 0.10647 0.11500 0.12330 0.13527 Eigenvalues --- 0.14173 0.14445 0.15883 0.15972 0.16424 Eigenvalues --- 0.17892 0.19838 0.20764 0.22604 0.23260 Eigenvalues --- 0.24975 0.28636 0.29899 0.30381 0.31016 Eigenvalues --- 0.31043 0.31156 0.32076 0.33327 0.33551 Eigenvalues --- 0.33639 0.33675 0.33979 0.34402 0.34805 Eigenvalues --- 0.35020 0.40404 0.45233 0.45600 0.48980 Eigenvalues --- 0.52100 0.52835 0.65082 0.95272 1.01351 Eigenvalues --- 1.137951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.85109966D-03 EMin= 5.49181771D-03 Quartic linear search produced a step of -0.03273. Iteration 1 RMS(Cart)= 0.02448773 RMS(Int)= 0.00077357 Iteration 2 RMS(Cart)= 0.00130280 RMS(Int)= 0.00032939 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00032939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032939 Iteration 1 RMS(Cart)= 0.00007254 RMS(Int)= 0.00001265 Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00001335 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00001355 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70012 -0.00590 -0.00080 0.00339 0.00250 2.70262 R2 2.60337 -0.01092 -0.00021 -0.02532 -0.02558 2.57779 R3 2.08032 -0.00182 0.00003 -0.00588 -0.00585 2.07447 R4 2.82525 -0.00009 -0.00082 0.00508 0.00423 2.82948 R5 2.08172 -0.00017 -0.00007 0.00098 0.00091 2.08263 R6 3.96843 -0.02711 0.00000 0.00000 0.00000 3.96842 R7 2.88671 -0.00410 -0.00091 -0.00174 -0.00271 2.88399 R8 2.12608 0.00354 -0.00094 0.00264 0.00163 2.12771 R9 2.11566 0.00076 -0.00008 0.00319 0.00310 2.11876 R10 2.82074 0.00088 -0.00036 0.00128 0.00100 2.82174 R11 2.13103 -0.00242 0.00016 -0.00487 -0.00471 2.12632 R12 2.12515 0.00003 -0.00016 0.00274 0.00258 2.12773 R13 2.70562 -0.00876 -0.00065 -0.00229 -0.00289 2.70273 R14 2.08074 0.00026 -0.00005 0.00139 0.00134 2.08208 R15 3.97238 -0.02738 0.00000 0.00000 0.00000 3.97238 R16 2.08103 -0.00209 0.00007 -0.00739 -0.00732 2.07371 R17 4.17856 0.00458 -0.00554 0.11487 0.10931 4.28787 R18 2.65838 0.00190 -0.00004 0.00442 0.00468 2.66306 R19 2.80486 0.00172 0.00044 0.00261 0.00337 2.80824 R20 2.30500 0.00453 -0.00026 0.00651 0.00625 2.31125 R21 2.65076 0.00503 0.00013 0.00502 0.00503 2.65579 R22 2.81716 -0.00121 0.00098 -0.01260 -0.01195 2.80521 R23 2.30391 0.00589 -0.00002 0.00369 0.00367 2.30758 R24 2.73169 -0.00023 -0.00063 0.00678 0.00615 2.73784 R25 2.06610 0.00096 0.00011 0.00047 0.00059 2.06669 R26 2.06451 0.00035 0.00013 -0.00127 -0.00114 2.06337 A1 2.05629 0.00119 -0.00029 0.00260 0.00220 2.05849 A2 2.09198 -0.00019 0.00025 -0.00344 -0.00311 2.08887 A3 2.13022 -0.00109 -0.00021 0.00124 0.00111 2.13133 A4 2.07010 0.00217 -0.00008 0.00549 0.00549 2.07558 A5 2.08502 -0.00151 0.00018 -0.00575 -0.00559 2.07944 A6 2.02192 -0.00071 -0.00009 0.00455 0.00438 2.02630 A7 1.98178 -0.00433 0.00010 -0.01226 -0.01210 1.96968 A8 1.84499 0.00202 -0.00049 0.03880 0.03847 1.88346 A9 1.90995 0.00123 0.00040 -0.00429 -0.00400 1.90595 A10 1.90462 0.00344 -0.00062 -0.00405 -0.00503 1.89959 A11 1.91135 0.00067 0.00031 0.00447 0.00486 1.91622 A12 1.90932 -0.00305 0.00027 -0.02276 -0.02237 1.88696 A13 1.97515 -0.00026 -0.00018 0.00037 0.00008 1.97523 A14 1.91803 -0.00086 -0.00045 -0.00544 -0.00591 1.91212 A15 1.90823 0.00046 0.00027 0.00090 0.00124 1.90947 A16 1.91245 0.00132 0.00010 0.00413 0.00424 1.91669 A17 1.87953 -0.00028 0.00068 -0.00821 -0.00747 1.87206 A18 1.86698 -0.00037 -0.00042 0.00875 0.00833 1.87531 A19 2.05040 0.00117 -0.00021 0.00407 0.00384 2.05423 A20 2.02808 -0.00028 -0.00015 0.00453 0.00437 2.03245 A21 2.08663 -0.00103 -0.00003 -0.00293 -0.00302 2.08361 A22 2.05760 -0.00029 -0.00001 -0.00445 -0.00445 2.05315 A23 2.12902 -0.00012 -0.00038 0.00576 0.00539 2.13441 A24 2.09149 0.00033 0.00010 -0.00009 0.00001 2.09150 A25 2.02400 -0.00516 0.00118 -0.03399 -0.03341 1.99059 A26 1.91436 -0.00199 0.00032 -0.00430 -0.00490 1.90947 A27 2.01753 0.00155 -0.00026 0.00494 0.00251 2.02004 A28 2.35070 0.00058 -0.00007 0.00282 0.00058 2.35128 A29 1.88758 -0.00007 -0.00030 0.00244 0.00277 1.89035 A30 1.50398 0.00391 -0.00022 -0.00485 -0.00531 1.49867 A31 1.57721 -0.00624 0.00147 -0.01278 -0.01141 1.56579 A32 1.60796 0.00290 -0.00038 0.00695 0.00674 1.61470 A33 1.91334 -0.00004 -0.00006 -0.00031 -0.00064 1.91270 A34 2.02601 -0.00060 0.00009 0.00167 0.00184 2.02785 A35 2.34380 0.00064 -0.00003 -0.00146 -0.00135 2.34245 A36 1.85031 -0.00005 0.00011 0.00426 0.00428 1.85459 A37 2.06944 0.00153 0.00027 0.01543 0.01577 2.08521 A38 2.14155 0.00011 0.00110 -0.00488 -0.00393 2.13762 A39 1.85576 0.00223 -0.00017 -0.00078 -0.00059 1.85517 A40 2.09439 -0.00158 -0.00050 -0.00296 -0.00387 2.09052 A41 2.15781 -0.00117 0.00047 -0.01084 -0.01062 2.14719 D1 -0.64257 -0.00133 -0.00040 -0.00767 -0.00817 -0.65073 D2 2.99717 -0.00105 -0.00038 -0.01836 -0.01885 2.97833 D3 2.60085 -0.00033 0.00166 -0.01206 -0.01043 2.59042 D4 -0.04259 -0.00005 0.00167 -0.02275 -0.02112 -0.06371 D5 0.00556 -0.00022 -0.00047 0.00490 0.00447 0.01003 D6 -3.02768 0.00064 0.00185 -0.00809 -0.00620 -3.03388 D7 3.04296 -0.00118 -0.00253 0.00910 0.00653 3.04949 D8 0.00972 -0.00033 -0.00020 -0.00389 -0.00413 0.00559 D9 0.57150 -0.00054 0.00101 -0.00267 -0.00161 0.56989 D10 2.65883 0.00256 -0.00001 0.01098 0.01067 2.66950 D11 -1.56986 0.00070 0.00023 0.00330 0.00340 -1.56646 D12 -3.05063 -0.00107 0.00108 0.00472 0.00594 -3.04469 D13 -0.96329 0.00203 0.00006 0.01838 0.01822 -0.94508 D14 1.09120 0.00017 0.00030 0.01070 0.01095 1.10215 D15 0.07724 0.00042 -0.00061 0.00737 0.00680 0.08405 D16 2.22137 0.00131 -0.00093 0.00894 0.00797 2.22934 D17 -2.01762 0.00063 -0.00155 0.01691 0.01535 -2.00227 D18 -1.97579 -0.00175 0.00035 -0.03098 -0.03051 -2.00630 D19 0.16834 -0.00086 0.00003 -0.02941 -0.02934 0.13899 D20 2.21253 -0.00154 -0.00058 -0.02143 -0.02196 2.19057 D21 2.21783 -0.00051 0.00022 -0.00345 -0.00320 2.21463 D22 -1.92123 0.00037 -0.00011 -0.00188 -0.00203 -1.92326 D23 0.12297 -0.00031 -0.00072 0.00609 0.00535 0.12832 D24 -0.69563 0.00259 0.00086 0.03683 0.03699 -0.65864 D25 1.44182 0.00052 0.00037 0.04283 0.04264 1.48446 D26 -2.75054 0.00158 0.00053 0.03215 0.03243 -2.71811 D27 -0.68864 -0.00091 -0.00012 -0.00953 -0.00978 -0.69842 D28 2.95712 -0.00032 0.00063 -0.01980 -0.01925 2.93787 D29 -2.83585 -0.00059 0.00052 -0.00581 -0.00532 -2.84118 D30 0.80991 0.00000 0.00126 -0.01607 -0.01480 0.79511 D31 1.42254 -0.00069 0.00058 -0.01384 -0.01330 1.40924 D32 -1.21489 -0.00010 0.00133 -0.02410 -0.02277 -1.23766 D33 0.67360 0.00079 0.00072 0.00214 0.00292 0.67652 D34 -2.57393 -0.00007 -0.00160 0.01523 0.01367 -2.56026 D35 -2.98961 0.00043 -0.00009 0.01507 0.01495 -2.97466 D36 0.04605 -0.00043 -0.00241 0.02816 0.02570 0.07175 D37 -1.84471 -0.00152 -0.00037 -0.04443 -0.04481 -1.88952 D38 0.06898 -0.00119 -0.00053 -0.04377 -0.04448 0.02450 D39 2.41380 -0.00078 -0.00048 -0.04567 -0.04621 2.36759 D40 -0.04644 -0.00236 -0.00225 -0.00823 -0.01048 -0.05692 D41 3.06374 0.00116 0.00018 0.08412 0.08422 -3.13523 D42 -0.00226 0.00361 0.00322 0.02141 0.02453 0.02227 D43 2.55769 0.00257 0.00312 -0.00369 -0.00068 2.55701 D44 -3.10399 -0.00086 0.00013 -0.09574 -0.09557 3.08362 D45 -0.54404 -0.00190 0.00003 -0.12084 -0.12079 -0.66483 D46 1.63036 -0.00493 0.00191 -0.02299 -0.02126 1.60909 D47 0.07660 0.00031 0.00042 -0.00768 -0.00726 0.06934 D48 -3.07333 0.00026 0.00136 -0.01771 -0.01646 -3.08979 D49 -1.57941 0.00005 0.00127 0.03064 0.03223 -1.54718 D50 2.21180 -0.00188 -0.00111 0.01487 0.01383 2.22563 D51 -0.07727 0.00198 0.00156 0.02094 0.02254 -0.05473 D52 -2.56924 0.00005 -0.00082 0.00516 0.00413 -2.56511 D53 3.07479 0.00205 0.00037 0.03351 0.03403 3.10881 D54 0.58282 0.00012 -0.00200 0.01773 0.01562 0.59844 D55 0.04664 -0.00321 -0.00278 -0.02471 -0.02759 0.01905 D56 -2.48667 -0.00202 -0.00226 -0.00195 -0.00435 -2.49102 D57 2.50502 -0.00052 -0.00066 0.00159 0.00084 2.50585 D58 -0.02829 0.00067 -0.00013 0.02435 0.02408 -0.00422 Item Value Threshold Converged? Maximum Force 0.010891 0.000450 NO RMS Force 0.002282 0.000300 NO Maximum Displacement 0.105082 0.001800 NO RMS Displacement 0.024988 0.001200 NO Predicted change in Energy=-1.530323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008278 1.074311 -1.059971 2 6 0 -0.187745 1.731294 -0.631865 3 6 0 -1.511734 1.131189 -0.990777 4 6 0 -1.474503 -0.393274 -1.051940 5 6 0 -0.161430 -0.966312 -0.631086 6 6 0 1.025461 -0.289674 -1.054150 7 1 0 1.902657 1.668265 -1.288856 8 1 0 -0.175458 2.822724 -0.479526 9 1 0 -2.257961 1.445538 -0.208438 10 1 0 -2.297901 -0.816107 -0.412171 11 1 0 -0.132303 -2.054778 -0.462762 12 1 0 1.933745 -0.865478 -1.272492 13 1 0 -1.662280 -0.729913 -2.109848 14 1 0 -1.847613 1.542649 -1.978187 15 6 0 -1.400886 -0.770134 1.874268 16 8 0 -2.194675 0.364694 2.135033 17 6 0 -1.417211 1.511213 1.898072 18 6 0 -0.087975 1.111212 1.372017 19 6 0 -0.070624 -0.337485 1.372692 20 1 0 0.792482 1.709152 1.623659 21 1 0 0.818173 -0.921856 1.619218 22 8 0 -1.951547 2.583208 2.135644 23 8 0 -1.951104 -1.850935 2.032417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430165 0.000000 3 C 2.521603 1.497294 0.000000 4 C 2.884107 2.519126 1.526144 0.000000 5 C 2.390879 2.697734 2.520359 1.493202 0.000000 6 C 1.364106 2.394682 2.908646 2.502110 1.430221 7 H 1.097762 2.192120 3.469202 3.963746 3.410881 8 H 2.189771 1.102079 2.215469 3.515369 3.792092 9 H 3.395767 2.132308 1.125933 2.169455 3.223522 10 H 3.863178 3.315158 2.178257 1.125200 2.152904 11 H 3.383605 3.790252 3.511697 2.215677 1.101790 12 H 2.159731 3.413847 3.992163 3.447866 2.193474 13 H 3.389594 3.227417 2.176851 1.125946 2.120182 14 H 3.036211 2.145538 1.121202 2.178289 3.309499 15 C 4.220877 3.742934 3.440319 2.951293 2.802059 16 O 4.579358 3.681180 3.290078 3.354096 3.681994 17 C 3.850182 2.821455 2.915271 3.511826 3.756561 18 C 2.667901 2.100000 2.758675 3.171988 2.886853 19 C 3.012482 2.883021 3.133654 2.802290 2.102092 20 H 2.766127 2.459416 3.532525 4.088795 3.626559 21 H 3.346472 3.621940 4.056542 3.559613 2.454682 22 O 4.609695 3.390555 3.475099 4.387221 4.843388 23 O 5.184387 4.800020 4.269170 3.444587 3.328624 6 7 8 9 10 6 C 0.000000 7 H 2.158260 0.000000 8 H 3.385177 2.511245 0.000000 9 H 3.808812 4.304375 2.511363 0.000000 10 H 3.425493 4.958363 4.213121 2.271154 0.000000 11 H 2.192202 4.322562 4.877722 4.103086 2.495332 12 H 1.097363 2.533987 4.322080 4.903408 4.318497 13 H 2.921003 4.374250 4.182083 2.950048 1.814814 14 H 3.530695 3.815165 2.584701 1.819294 2.866862 15 C 3.833227 5.183101 4.466615 3.159342 2.456532 16 O 4.579122 5.496402 4.117653 2.581489 2.809483 17 C 4.233847 4.604639 2.985798 2.269043 3.395475 18 C 3.014716 3.369446 2.522923 2.705263 3.432442 19 C 2.663315 3.873074 3.664509 3.234747 2.894059 20 H 3.349664 3.117194 2.569113 3.568091 4.480179 21 H 2.754908 4.042490 4.406122 4.290393 3.721241 22 O 5.224061 5.236335 3.170327 2.623529 4.262237 23 O 4.563373 6.186040 5.595164 3.997790 2.677153 11 12 13 14 15 11 H 0.000000 12 H 2.517668 0.000000 13 H 2.609404 3.694718 0.000000 14 H 4.263835 4.538255 2.283905 0.000000 15 C 2.953188 4.585952 3.992884 4.515522 0.000000 16 O 4.105577 5.492578 4.415951 4.292623 1.409232 17 C 4.465514 5.189417 4.598492 3.900208 2.281529 18 C 3.659491 3.871445 4.241646 3.808718 2.348501 19 C 2.514317 3.360546 3.849084 4.233319 1.486056 20 H 4.401767 4.039665 5.090576 4.468907 3.319718 21 H 2.553734 3.099946 4.482791 5.110922 2.238815 22 O 5.618922 6.213238 5.393019 4.244665 3.408291 23 O 3.094432 5.194767 4.300985 5.254719 1.223062 16 17 18 19 20 16 O 0.000000 17 C 1.405384 0.000000 18 C 2.361709 1.484454 0.000000 19 C 2.363433 2.346701 1.448802 0.000000 20 H 3.315445 2.235448 1.093646 2.235321 0.000000 21 H 3.316403 3.315799 2.239549 1.091890 2.631137 22 O 2.231796 1.221118 2.494554 3.556743 2.925030 23 O 2.231338 3.406923 3.561137 2.502394 4.513155 21 22 23 21 H 0.000000 22 O 4.497056 0.000000 23 O 2.950053 4.435345 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347230 0.743981 -0.617806 2 6 0 -1.316959 1.374120 0.148248 3 6 0 -0.890370 0.749318 1.440352 4 6 0 -0.986264 -0.773704 1.422409 5 6 0 -1.374024 -1.322357 0.088889 6 6 0 -2.373722 -0.619386 -0.654055 7 1 0 -3.024420 1.357250 -1.226409 8 1 0 -1.179627 2.464694 0.068449 9 1 0 0.179461 1.044018 1.630982 10 1 0 -0.003974 -1.216780 1.746240 11 1 0 -1.267578 -2.410945 -0.043719 12 1 0 -3.068553 -1.175393 -1.296138 13 1 0 -1.767360 -1.108079 2.161218 14 1 0 -1.518689 1.159471 2.273468 15 6 0 1.400740 -1.165582 -0.268382 16 8 0 2.076255 -0.048592 0.262604 17 6 0 1.466057 1.114792 -0.236696 18 6 0 0.284500 0.744837 -1.055634 19 6 0 0.252281 -0.703191 -1.090331 20 1 0 0.014778 1.359083 -1.919354 21 1 0 -0.045218 -1.270795 -1.974380 22 8 0 1.977301 2.174360 0.090527 23 8 0 1.820334 -2.258205 0.086578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2325326 0.8762977 0.6701107 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 470.5168419642 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) = -0.527942429502E-01 A.U. after 15 cycles Convg = 0.2279D-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 -0.005593494 0.008420140 -0.000108685 2 6 0.001720283 -0.011789664 0.027983523 3 6 0.005592454 -0.002581418 0.003309416 4 6 0.001669050 0.000974921 -0.001876477 5 6 0.003391407 0.011120992 0.029555827 6 6 -0.004885553 -0.007847172 0.000295754 7 1 0.000853380 0.000642267 0.000428098 8 1 -0.000197976 -0.000248085 -0.000394344 9 1 -0.003456464 0.001324561 -0.005415777 10 1 0.000400064 -0.000108816 -0.001448074 11 1 -0.000275524 0.000006751 -0.000666389 12 1 0.001023581 -0.000561139 0.000392117 13 1 -0.001164003 0.000197218 0.000843691 14 1 -0.000114343 0.000443548 -0.000118442 15 6 -0.003009971 -0.002769875 -0.004851565 16 8 -0.000930782 -0.001871748 0.003745094 17 6 0.001477130 0.002089542 0.000466619 18 6 0.003115506 0.003598570 -0.027337927 19 6 -0.001997999 -0.004996519 -0.028333127 20 1 0.000293187 0.000751982 0.000272690 21 1 0.001053264 -0.000794278 0.000814962 22 8 -0.001309204 0.000649250 0.000729858 23 8 0.002346005 0.003348971 0.001713159 ------------------------------------------------------------------- Cartesian Forces: Max 0.029555827 RMS 0.007538800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029307037 RMS 0.004003976 Search for a local minimum. Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -1.31D-03 DEPred=-1.53D-03 R= 8.58D-01 SS= 1.41D+00 RLast= 2.67D-01 DXNew= 2.9506D+00 8.0186D-01 Trust test= 8.58D-01 RLast= 2.67D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00567 0.00927 0.01238 0.01480 0.01792 Eigenvalues --- 0.01997 0.02079 0.02158 0.02247 0.02393 Eigenvalues --- 0.02633 0.02901 0.03789 0.03989 0.04312 Eigenvalues --- 0.04847 0.05262 0.06149 0.07211 0.08850 Eigenvalues --- 0.09679 0.10411 0.11628 0.12238 0.13458 Eigenvalues --- 0.14256 0.14505 0.15898 0.15974 0.16363 Eigenvalues --- 0.17730 0.19785 0.20881 0.22639 0.23289 Eigenvalues --- 0.24971 0.28644 0.29895 0.30297 0.31015 Eigenvalues --- 0.31055 0.31197 0.32073 0.33354 0.33556 Eigenvalues --- 0.33659 0.33688 0.33898 0.34391 0.34788 Eigenvalues --- 0.35171 0.42198 0.44706 0.48446 0.49133 Eigenvalues --- 0.51279 0.55786 0.71803 0.97757 1.01277 Eigenvalues --- 1.142301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54426182D-03 EMin= 5.67355172D-03 Quartic linear search produced a step of -0.07718. Iteration 1 RMS(Cart)= 0.02451053 RMS(Int)= 0.00059137 Iteration 2 RMS(Cart)= 0.00107117 RMS(Int)= 0.00028657 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00028657 Iteration 1 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70262 -0.00530 -0.00019 -0.00276 -0.00296 2.69966 R2 2.57779 0.00648 0.00197 -0.00209 -0.00014 2.57764 R3 2.07447 0.00095 0.00045 -0.00182 -0.00137 2.07311 R4 2.82948 -0.00432 -0.00033 -0.00283 -0.00313 2.82634 R5 2.08263 -0.00030 -0.00007 -0.00036 -0.00043 2.08220 R6 3.96842 -0.02898 0.00000 0.00000 0.00000 3.96842 R7 2.88399 -0.00148 0.00021 -0.00110 -0.00086 2.88313 R8 2.12771 -0.00153 -0.00013 -0.00049 -0.00059 2.12712 R9 2.11876 0.00030 -0.00024 0.00376 0.00352 2.12228 R10 2.82174 -0.00152 -0.00008 0.00074 0.00064 2.82239 R11 2.12632 -0.00108 0.00036 -0.00762 -0.00725 2.11907 R12 2.12773 -0.00066 -0.00020 0.00057 0.00037 2.12810 R13 2.70273 -0.00427 0.00022 -0.00344 -0.00323 2.69950 R14 2.08208 -0.00012 -0.00010 0.00032 0.00022 2.08230 R15 3.97238 -0.02931 0.00000 0.00000 0.00000 3.97238 R16 2.07371 0.00106 0.00056 -0.00238 -0.00181 2.07190 R17 4.28787 0.00398 -0.00844 0.14296 0.13457 4.42244 R18 2.66306 0.00017 -0.00036 0.00341 0.00319 2.66625 R19 2.80824 0.00061 -0.00026 -0.00243 -0.00236 2.80587 R20 2.31125 -0.00379 -0.00048 0.00311 0.00263 2.31388 R21 2.65579 0.00162 -0.00039 0.00819 0.00757 2.66336 R22 2.80521 0.00395 0.00092 0.00007 0.00069 2.80590 R23 2.30758 0.00128 -0.00028 0.00249 0.00221 2.30979 R24 2.73784 -0.00300 -0.00047 0.00359 0.00318 2.74102 R25 2.06669 0.00071 -0.00005 0.00161 0.00157 2.06826 R26 2.06337 0.00147 0.00009 0.00244 0.00253 2.06590 A1 2.05849 -0.00036 -0.00017 -0.00029 -0.00056 2.05793 A2 2.08887 -0.00004 0.00024 -0.00469 -0.00440 2.08447 A3 2.13133 0.00037 -0.00009 0.00443 0.00438 2.13571 A4 2.07558 -0.00072 -0.00042 -0.01149 -0.01197 2.06361 A5 2.07944 0.00029 0.00043 -0.00312 -0.00273 2.07671 A6 2.02630 0.00021 -0.00034 0.00602 0.00558 2.03188 A7 1.96968 0.00196 0.00093 -0.00012 0.00061 1.97029 A8 1.88346 -0.00228 -0.00297 0.01849 0.01535 1.89882 A9 1.90595 0.00008 0.00031 -0.01180 -0.01148 1.89448 A10 1.89959 0.00058 0.00039 0.01610 0.01636 1.91595 A11 1.91622 -0.00091 -0.00038 -0.00453 -0.00490 1.91132 A12 1.88696 0.00053 0.00173 -0.01857 -0.01675 1.87021 A13 1.97523 -0.00028 -0.00001 -0.00385 -0.00386 1.97137 A14 1.91212 0.00034 0.00046 0.00250 0.00295 1.91507 A15 1.90947 -0.00015 -0.00010 -0.00267 -0.00276 1.90672 A16 1.91669 -0.00043 -0.00033 -0.00011 -0.00042 1.91627 A17 1.87206 0.00120 0.00058 0.00360 0.00416 1.87622 A18 1.87531 -0.00069 -0.00064 0.00073 0.00008 1.87539 A19 2.05423 -0.00088 -0.00030 -0.00858 -0.00898 2.04525 A20 2.03245 0.00014 -0.00034 0.00484 0.00452 2.03697 A21 2.08361 0.00050 0.00023 -0.00055 -0.00029 2.08332 A22 2.05315 -0.00023 0.00034 -0.00286 -0.00262 2.05053 A23 2.13441 0.00016 -0.00042 0.00573 0.00537 2.13978 A24 2.09150 0.00005 0.00000 -0.00289 -0.00284 2.08866 A25 1.99059 -0.00801 0.00258 -0.05090 -0.04816 1.94243 A26 1.90947 0.00118 0.00038 -0.00255 -0.00361 1.90585 A27 2.02004 -0.00076 -0.00019 0.00582 0.00382 2.02386 A28 2.35128 -0.00027 -0.00004 0.00341 0.00157 2.35285 A29 1.89035 -0.00129 -0.00021 0.00616 0.00551 1.89586 A30 1.49867 0.00069 0.00041 0.00402 0.00438 1.50305 A31 1.56579 0.00116 0.00088 0.00244 0.00336 1.56915 A32 1.61470 -0.00067 -0.00052 -0.00265 -0.00320 1.61150 A33 1.91270 -0.00023 0.00005 -0.00463 -0.00511 1.90759 A34 2.02785 -0.00033 -0.00014 -0.00368 -0.00357 2.02428 A35 2.34245 0.00059 0.00010 0.00839 0.00876 2.35121 A36 1.85459 -0.00013 -0.00033 0.00300 0.00223 1.85682 A37 2.08521 -0.00039 -0.00122 0.00580 0.00481 2.09002 A38 2.13762 0.00049 0.00030 -0.00525 -0.00479 2.13283 A39 1.85517 0.00057 0.00005 0.00292 0.00311 1.85828 A40 2.09052 -0.00049 0.00030 -0.00002 0.00010 2.09062 A41 2.14719 -0.00042 0.00082 -0.01562 -0.01490 2.13230 D1 -0.65073 -0.00010 0.00063 -0.02506 -0.02441 -0.67514 D2 2.97833 0.00032 0.00145 -0.00755 -0.00616 2.97217 D3 2.59042 0.00022 0.00081 -0.01923 -0.01841 2.57201 D4 -0.06371 0.00064 0.00163 -0.00172 -0.00016 -0.06387 D5 0.01003 0.00011 -0.00034 0.00370 0.00336 0.01338 D6 -3.03388 0.00034 0.00048 0.00414 0.00463 -3.02925 D7 3.04949 -0.00024 -0.00050 -0.00284 -0.00337 3.04612 D8 0.00559 -0.00002 0.00032 -0.00240 -0.00210 0.00349 D9 0.56989 0.00038 0.00012 0.02270 0.02278 0.59266 D10 2.66950 0.00077 -0.00082 0.05527 0.05447 2.72397 D11 -1.56646 0.00017 -0.00026 0.03708 0.03677 -1.52970 D12 -3.04469 0.00000 -0.00046 0.00340 0.00288 -3.04180 D13 -0.94508 0.00039 -0.00141 0.03597 0.03458 -0.91049 D14 1.10215 -0.00021 -0.00085 0.01778 0.01687 1.11902 D15 0.08405 0.00028 -0.00053 -0.00246 -0.00298 0.08106 D16 2.22934 -0.00022 -0.00062 -0.00345 -0.00404 2.22529 D17 -2.00227 -0.00095 -0.00118 -0.00268 -0.00384 -2.00611 D18 -2.00630 0.00152 0.00235 -0.03658 -0.03429 -2.04059 D19 0.13899 0.00101 0.00226 -0.03757 -0.03535 0.10364 D20 2.19057 0.00029 0.00169 -0.03680 -0.03515 2.15542 D21 2.21463 0.00107 0.00025 -0.02098 -0.02075 2.19388 D22 -1.92326 0.00056 0.00016 -0.02197 -0.02182 -1.94508 D23 0.12832 -0.00017 -0.00041 -0.02120 -0.02162 0.10671 D24 -0.65864 0.00124 -0.00285 0.00793 0.00489 -0.65375 D25 1.48446 0.00256 -0.00329 0.02886 0.02573 1.51018 D26 -2.71811 0.00210 -0.00250 0.02188 0.01932 -2.69879 D27 -0.69842 -0.00041 0.00075 -0.01831 -0.01755 -0.71597 D28 2.93787 -0.00007 0.00149 -0.00950 -0.00800 2.92987 D29 -2.84118 -0.00034 0.00041 -0.01875 -0.01835 -2.85953 D30 0.79511 0.00001 0.00114 -0.00994 -0.00880 0.78632 D31 1.40924 0.00005 0.00103 -0.02156 -0.02055 1.38869 D32 -1.23766 0.00039 0.00176 -0.01275 -0.01100 -1.24866 D33 0.67652 0.00005 -0.00023 0.01881 0.01857 0.69508 D34 -2.56026 -0.00016 -0.00106 0.01889 0.01781 -2.54245 D35 -2.97466 -0.00042 -0.00115 0.01120 0.01005 -2.96461 D36 0.07175 -0.00064 -0.00198 0.01128 0.00930 0.08104 D37 -1.88952 0.00106 0.00346 -0.01408 -0.01038 -1.89990 D38 0.02450 0.00072 0.00343 -0.01904 -0.01589 0.00861 D39 2.36759 0.00135 0.00357 -0.01060 -0.00704 2.36055 D40 -0.05692 0.00127 0.00081 0.06967 0.07055 0.01363 D41 -3.13523 -0.00074 -0.00650 -0.01854 -0.02500 3.12295 D42 0.02227 -0.00065 -0.00189 -0.04500 -0.04683 -0.02456 D43 2.55701 -0.00123 0.00005 -0.06842 -0.06838 2.48863 D44 3.08362 0.00190 0.00738 0.06692 0.07431 -3.12525 D45 -0.66483 0.00131 0.00932 0.04349 0.05277 -0.61206 D46 1.60909 0.00006 0.00164 -0.06296 -0.06130 1.54779 D47 0.06934 -0.00144 0.00056 -0.06739 -0.06683 0.00251 D48 -3.08979 -0.00032 0.00127 -0.06370 -0.06250 3.13090 D49 -1.54718 -0.00021 -0.00249 0.03349 0.03096 -1.51622 D50 2.22563 -0.00036 -0.00107 0.03104 0.03000 2.25563 D51 -0.05473 0.00094 -0.00174 0.03878 0.03695 -0.01779 D52 -2.56511 0.00079 -0.00032 0.03634 0.03598 -2.52913 D53 3.10881 -0.00044 -0.00263 0.03439 0.03169 3.14051 D54 0.59844 -0.00059 -0.00121 0.03194 0.03073 0.62917 D55 0.01905 -0.00016 0.00213 0.00391 0.00604 0.02509 D56 -2.49102 0.00046 0.00034 0.02118 0.02147 -2.46955 D57 2.50585 -0.00041 -0.00006 0.01157 0.01145 2.51731 D58 -0.00422 0.00021 -0.00186 0.02883 0.02688 0.02266 Item Value Threshold Converged? Maximum Force 0.006505 0.000450 NO RMS Force 0.001456 0.000300 NO Maximum Displacement 0.092340 0.001800 NO RMS Displacement 0.024965 0.001200 NO Predicted change in Energy=-8.479506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995163 1.081508 -1.066825 2 6 0 -0.199187 1.723215 -0.616682 3 6 0 -1.513410 1.116892 -0.993669 4 6 0 -1.465710 -0.406416 -1.064254 5 6 0 -0.150084 -0.968400 -0.635333 6 6 0 1.025335 -0.282187 -1.069094 7 1 0 1.878628 1.688879 -1.299393 8 1 0 -0.190856 2.812859 -0.453322 9 1 0 -2.289630 1.439330 -0.244978 10 1 0 -2.286977 -0.840311 -0.435997 11 1 0 -0.108429 -2.056039 -0.463562 12 1 0 1.932823 -0.852586 -1.299766 13 1 0 -1.643931 -0.734566 -2.126683 14 1 0 -1.823940 1.529054 -1.991149 15 6 0 -1.426836 -0.759155 1.855814 16 8 0 -2.179737 0.388099 2.183897 17 6 0 -1.398683 1.530534 1.917122 18 6 0 -0.077139 1.108736 1.387693 19 6 0 -0.087273 -0.341605 1.370153 20 1 0 0.818865 1.682689 1.643877 21 1 0 0.794002 -0.933083 1.632172 22 8 0 -1.930064 2.607531 2.144498 23 8 0 -1.975084 -1.835472 2.056433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428597 0.000000 3 C 2.509890 1.495637 0.000000 4 C 2.875730 2.517882 1.525688 0.000000 5 C 2.387447 2.692128 2.517043 1.493543 0.000000 6 C 1.364030 2.392857 2.899713 2.494145 1.428512 7 H 1.097040 2.187370 3.453485 3.953498 3.408487 8 H 2.186460 1.101854 2.217528 3.515996 3.785857 9 H 3.404899 2.142127 1.125621 2.181018 3.244565 10 H 3.855357 3.311069 2.177165 1.121362 2.149989 11 H 3.380243 3.783443 3.510338 2.219075 1.101906 12 H 2.161987 3.412744 3.981088 3.435776 2.189381 13 H 3.374350 3.226155 2.174546 1.126144 2.123765 14 H 3.000336 2.136979 1.123064 2.175663 3.298077 15 C 4.218523 3.712481 3.412712 2.941553 2.807079 16 O 4.596521 3.680809 3.327471 3.419295 3.729295 17 C 3.851761 2.809996 2.942273 3.555963 3.784006 18 C 2.678662 2.100000 2.780976 3.199353 2.900422 19 C 3.022546 2.867668 3.122297 2.798326 2.102092 20 H 2.782158 2.479556 3.565990 4.113103 3.627938 21 H 3.373963 3.619349 4.052356 3.557300 2.456445 22 O 4.604161 3.376694 3.499100 4.426691 4.866525 23 O 5.204409 4.792035 4.269979 3.469920 3.365715 6 7 8 9 10 6 C 0.000000 7 H 2.160149 0.000000 8 H 3.381953 2.502385 0.000000 9 H 3.825151 4.306790 2.516912 0.000000 10 H 3.418146 4.949194 4.211850 2.287632 0.000000 11 H 2.190580 4.321043 4.869607 4.125897 2.494960 12 H 1.096404 2.542042 4.319950 4.918798 4.307315 13 H 2.906564 4.354987 4.182797 2.946789 1.811935 14 H 3.499877 3.770023 2.584576 1.809428 2.871723 15 C 3.846522 5.184042 4.429339 3.160867 2.449250 16 O 4.615595 5.504150 4.097565 2.648887 2.895572 17 C 4.251976 4.594759 2.953338 2.340253 3.456464 18 C 3.030828 3.373725 2.511236 2.769481 3.465258 19 C 2.681670 3.887687 3.645057 3.260485 2.889565 20 H 3.356125 3.128254 2.587482 3.645509 4.509729 21 H 2.788193 4.079850 4.399013 4.319818 3.711921 22 O 5.235649 5.216363 3.132997 2.683948 4.321337 23 O 4.602621 6.207553 5.575780 4.014942 2.701819 11 12 13 14 15 11 H 0.000000 12 H 2.512817 0.000000 13 H 2.621073 3.672995 0.000000 14 H 4.257862 4.501499 2.274808 0.000000 15 C 2.966413 4.610176 3.988485 4.493631 0.000000 16 O 4.156100 5.530674 4.486487 4.342739 1.410918 17 C 4.493987 5.208317 4.641463 3.931339 2.290683 18 C 3.666595 3.887051 4.266548 3.826821 2.351561 19 C 2.510427 3.386792 3.847787 4.220632 1.484805 20 H 4.390815 4.041479 5.111321 4.496825 3.324258 21 H 2.543130 3.146372 4.484630 5.103351 2.238836 22 O 5.645282 6.225533 5.430881 4.275272 3.416307 23 O 3.143791 5.244223 4.338215 5.265529 1.224451 16 17 18 19 20 16 O 0.000000 17 C 1.409388 0.000000 18 C 2.360970 1.484819 0.000000 19 C 2.360732 2.350293 1.450483 0.000000 20 H 3.310468 2.239493 1.094475 2.234676 0.000000 21 H 3.300461 3.310358 2.233311 1.093226 2.615916 22 O 2.233779 1.222287 2.500494 3.562709 2.943223 23 O 2.236604 3.417842 3.566198 2.503287 4.511520 21 22 23 21 H 0.000000 22 O 4.496549 0.000000 23 O 2.943151 4.444104 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335574 0.782852 -0.610462 2 6 0 -1.287425 1.374758 0.158900 3 6 0 -0.900497 0.722089 1.447791 4 6 0 -1.028300 -0.797641 1.405201 5 6 0 -1.405269 -1.312779 0.054943 6 6 0 -2.392170 -0.578636 -0.671492 7 1 0 -2.996609 1.425379 -1.205180 8 1 0 -1.124825 2.462495 0.092027 9 1 0 0.159608 1.008336 1.695305 10 1 0 -0.065461 -1.267836 1.735820 11 1 0 -1.314838 -2.399471 -0.103551 12 1 0 -3.097746 -1.112084 -1.319332 13 1 0 -1.828653 -1.123248 2.127430 14 1 0 -1.553381 1.130639 2.265165 15 6 0 1.383128 -1.173580 -0.236876 16 8 0 2.101736 -0.058663 0.244012 17 6 0 1.483118 1.114915 -0.231803 18 6 0 0.305195 0.748268 -1.058093 19 6 0 0.255457 -0.701204 -1.079411 20 1 0 0.045194 1.353705 -1.932004 21 1 0 -0.024236 -1.260922 -1.975866 22 8 0 1.994286 2.168920 0.117148 23 8 0 1.820848 -2.271662 0.082339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2324475 0.8695903 0.6650741 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 469.8399918197 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) = -0.533414236197E-01 A.U. after 14 cycles Convg = 0.9081D-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 -0.002774828 0.007320729 0.000795437 2 6 0.001347126 -0.009545412 0.029173804 3 6 0.003121524 -0.000623030 0.001466706 4 6 0.001991390 0.001610866 -0.001392541 5 6 0.000955250 0.009995668 0.030068541 6 6 -0.002982698 -0.006626111 0.000868242 7 1 0.001593081 0.000498618 0.000018756 8 1 -0.000704107 0.000129054 -0.000552637 9 1 -0.001436884 -0.000124173 -0.002894024 10 1 -0.001370796 -0.000812702 -0.000230590 11 1 -0.000567694 0.000138840 -0.000784293 12 1 0.001863395 -0.000427267 0.000094500 13 1 -0.000907259 -0.000021754 0.000977941 14 1 -0.000051012 0.000136285 -0.000173505 15 6 -0.000926375 -0.002257914 0.007948576 16 8 -0.001444398 -0.001245544 -0.001798053 17 6 -0.000511624 -0.000352635 0.001539224 18 6 0.000486160 0.002519318 -0.030394434 19 6 -0.000248441 -0.004234059 -0.031824652 20 1 -0.000611183 0.000806699 -0.000425894 21 1 0.000112881 -0.001346176 0.000379846 22 8 0.000821171 -0.002613036 -0.000037011 23 8 0.002245324 0.007073737 -0.002823939 ------------------------------------------------------------------- Cartesian Forces: Max 0.031824652 RMS 0.007822347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031255890 RMS 0.004244449 Search for a local minimum. Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -5.47D-04 DEPred=-8.48D-04 R= 6.45D-01 SS= 1.41D+00 RLast= 2.82D-01 DXNew= 2.9506D+00 8.4472D-01 Trust test= 6.45D-01 RLast= 2.82D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00600 0.00879 0.01304 0.01634 0.01805 Eigenvalues --- 0.01988 0.02060 0.02170 0.02362 0.02536 Eigenvalues --- 0.02693 0.02902 0.03805 0.03846 0.04271 Eigenvalues --- 0.04498 0.05357 0.05882 0.07262 0.08964 Eigenvalues --- 0.09645 0.10191 0.11622 0.12194 0.13389 Eigenvalues --- 0.14199 0.14470 0.15890 0.16017 0.16413 Eigenvalues --- 0.17805 0.19723 0.20974 0.22839 0.23668 Eigenvalues --- 0.25056 0.28768 0.29729 0.30261 0.31020 Eigenvalues --- 0.31052 0.31219 0.32024 0.33350 0.33556 Eigenvalues --- 0.33647 0.33689 0.33979 0.34476 0.34803 Eigenvalues --- 0.35381 0.41678 0.44998 0.48507 0.48943 Eigenvalues --- 0.50905 0.61556 0.69677 0.99498 1.03477 Eigenvalues --- 1.172621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.89945348D-04 EMin= 5.99810821D-03 Quartic linear search produced a step of -0.22864. Iteration 1 RMS(Cart)= 0.01448869 RMS(Int)= 0.00018343 Iteration 2 RMS(Cart)= 0.00024098 RMS(Int)= 0.00007592 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007592 Iteration 1 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69966 -0.00210 0.00068 -0.00217 -0.00148 2.69818 R2 2.57764 0.00674 0.00003 0.01171 0.01173 2.58937 R3 2.07311 0.00156 0.00031 0.00220 0.00251 2.07562 R4 2.82634 -0.00217 0.00072 -0.00406 -0.00333 2.82301 R5 2.08220 0.00004 0.00010 0.00034 0.00044 2.08264 R6 3.96842 -0.03055 0.00000 0.00000 0.00000 3.96842 R7 2.88313 -0.00133 0.00020 -0.00358 -0.00337 2.87977 R8 2.12712 -0.00212 0.00013 -0.00054 -0.00039 2.12672 R9 2.12228 0.00022 -0.00080 0.00385 0.00304 2.12532 R10 2.82239 -0.00109 -0.00015 -0.00066 -0.00081 2.82157 R11 2.11907 0.00119 0.00166 -0.00188 -0.00022 2.11884 R12 2.12810 -0.00077 -0.00009 -0.00127 -0.00135 2.12675 R13 2.69950 -0.00098 0.00074 -0.00276 -0.00205 2.69745 R14 2.08230 -0.00028 -0.00005 -0.00003 -0.00008 2.08222 R15 3.97238 -0.03126 0.00000 0.00000 0.00000 3.97238 R16 2.07190 0.00174 0.00041 0.00183 0.00224 2.07414 R17 4.42244 0.00238 -0.03077 0.12701 0.09626 4.51869 R18 2.66625 -0.00305 -0.00073 -0.00358 -0.00424 2.66201 R19 2.80587 0.00051 0.00054 0.00087 0.00145 2.80733 R20 2.31388 -0.00769 -0.00060 -0.00383 -0.00443 2.30945 R21 2.66336 -0.00187 -0.00173 0.00315 0.00141 2.66477 R22 2.80590 0.00275 -0.00016 -0.00025 -0.00048 2.80543 R23 2.30979 -0.00267 -0.00051 0.00123 0.00073 2.31052 R24 2.74102 -0.00472 -0.00073 -0.00280 -0.00357 2.73745 R25 2.06826 -0.00018 -0.00036 0.00031 -0.00005 2.06821 R26 2.06590 0.00091 -0.00058 0.00404 0.00347 2.06936 A1 2.05793 -0.00110 0.00013 -0.00182 -0.00165 2.05628 A2 2.08447 0.00092 0.00101 -0.00068 0.00031 2.08478 A3 2.13571 0.00019 -0.00100 0.00194 0.00092 2.13663 A4 2.06361 -0.00025 0.00274 -0.00540 -0.00264 2.06097 A5 2.07671 0.00063 0.00062 -0.00123 -0.00064 2.07607 A6 2.03188 -0.00030 -0.00128 0.00001 -0.00126 2.03061 A7 1.97029 0.00247 -0.00014 0.00368 0.00353 1.97382 A8 1.89882 -0.00278 -0.00351 0.02048 0.01696 1.91577 A9 1.89448 -0.00002 0.00262 -0.01051 -0.00785 1.88662 A10 1.91595 0.00003 -0.00374 0.00653 0.00267 1.91862 A11 1.91132 -0.00096 0.00112 -0.00338 -0.00227 1.90905 A12 1.87021 0.00121 0.00383 -0.01810 -0.01426 1.85595 A13 1.97137 -0.00063 0.00088 -0.00172 -0.00080 1.97057 A14 1.91507 0.00059 -0.00068 0.00126 0.00057 1.91564 A15 1.90672 -0.00013 0.00063 -0.00076 -0.00014 1.90658 A16 1.91627 -0.00023 0.00009 0.00249 0.00256 1.91883 A17 1.87622 0.00112 -0.00095 0.00445 0.00350 1.87972 A18 1.87539 -0.00073 -0.00002 -0.00595 -0.00597 1.86942 A19 2.04525 0.00031 0.00205 -0.00266 -0.00059 2.04467 A20 2.03697 -0.00060 -0.00103 -0.00023 -0.00127 2.03570 A21 2.08332 0.00040 0.00007 0.00008 0.00014 2.08346 A22 2.05053 -0.00021 0.00060 -0.00215 -0.00156 2.04898 A23 2.13978 -0.00042 -0.00123 0.00190 0.00067 2.14045 A24 2.08866 0.00064 0.00065 0.00042 0.00107 2.08973 A25 1.94243 -0.00772 0.01101 -0.04772 -0.03661 1.90581 A26 1.90585 0.00257 0.00083 0.00373 0.00441 1.91026 A27 2.02386 -0.00201 -0.00087 -0.00314 -0.00451 2.01935 A28 2.35285 -0.00049 -0.00036 0.00101 0.00016 2.35300 A29 1.89586 -0.00210 -0.00126 -0.00403 -0.00500 1.89087 A30 1.50305 0.00222 -0.00100 0.00918 0.00820 1.51125 A31 1.56915 0.00013 -0.00077 -0.00123 -0.00196 1.56719 A32 1.61150 -0.00145 0.00073 -0.00446 -0.00373 1.60777 A33 1.90759 0.00082 0.00117 0.00193 0.00316 1.91075 A34 2.02428 -0.00107 0.00082 -0.00633 -0.00554 2.01874 A35 2.35121 0.00026 -0.00200 0.00443 0.00239 2.35360 A36 1.85682 -0.00029 -0.00051 -0.00030 -0.00081 1.85601 A37 2.09002 -0.00013 -0.00110 0.00703 0.00587 2.09589 A38 2.13283 0.00028 0.00109 0.00200 0.00306 2.13589 A39 1.85828 -0.00098 -0.00071 -0.00101 -0.00156 1.85671 A40 2.09062 -0.00086 -0.00002 -0.00454 -0.00460 2.08602 A41 2.13230 0.00145 0.00341 -0.00146 0.00187 2.13417 D1 -0.67514 0.00092 0.00558 -0.01134 -0.00575 -0.68089 D2 2.97217 0.00084 0.00141 0.00265 0.00409 2.97625 D3 2.57201 0.00077 0.00421 -0.00575 -0.00155 2.57046 D4 -0.06387 0.00068 0.00004 0.00823 0.00829 -0.05558 D5 0.01338 0.00020 -0.00077 0.00792 0.00714 0.02052 D6 -3.02925 -0.00002 -0.00106 0.00596 0.00488 -3.02436 D7 3.04612 0.00040 0.00077 0.00198 0.00276 3.04888 D8 0.00349 0.00018 0.00048 0.00002 0.00050 0.00399 D9 0.59266 -0.00001 -0.00521 0.00604 0.00082 0.59348 D10 2.72397 -0.00031 -0.01246 0.03140 0.01903 2.74300 D11 -1.52970 -0.00039 -0.00841 0.01529 0.00690 -1.52280 D12 -3.04180 0.00034 -0.00066 -0.00789 -0.00857 -3.05037 D13 -0.91049 0.00005 -0.00791 0.01747 0.00964 -0.90086 D14 1.11902 -0.00004 -0.00386 0.00135 -0.00250 1.11653 D15 0.08106 -0.00005 0.00068 0.00346 0.00415 0.08522 D16 2.22529 -0.00036 0.00092 0.00639 0.00732 2.23261 D17 -2.00611 -0.00098 0.00088 -0.00053 0.00035 -2.00576 D18 -2.04059 0.00180 0.00784 -0.02998 -0.02213 -2.06272 D19 0.10364 0.00150 0.00808 -0.02705 -0.01897 0.08467 D20 2.15542 0.00088 0.00804 -0.03397 -0.02594 2.12948 D21 2.19388 0.00089 0.00475 -0.00986 -0.00510 2.18878 D22 -1.94508 0.00058 0.00499 -0.00693 -0.00193 -1.94701 D23 0.10671 -0.00004 0.00494 -0.01385 -0.00890 0.09781 D24 -0.65375 0.00059 -0.00112 -0.00617 -0.00733 -0.66108 D25 1.51018 0.00184 -0.00588 0.01627 0.01042 1.52060 D26 -2.69879 0.00141 -0.00442 0.00531 0.00096 -2.69783 D27 -0.71597 0.00044 0.00401 -0.00883 -0.00481 -0.72078 D28 2.92987 0.00011 0.00183 -0.00330 -0.00148 2.92839 D29 -2.85953 0.00029 0.00420 -0.01108 -0.00687 -2.86640 D30 0.78632 -0.00005 0.00201 -0.00555 -0.00355 0.78277 D31 1.38869 0.00065 0.00470 -0.00782 -0.00310 1.38558 D32 -1.24866 0.00031 0.00251 -0.00229 0.00022 -1.24843 D33 0.69508 -0.00063 -0.00424 0.00232 -0.00194 0.69314 D34 -2.54245 -0.00047 -0.00407 0.00431 0.00023 -2.54222 D35 -2.96461 -0.00058 -0.00230 -0.00348 -0.00579 -2.97040 D36 0.08104 -0.00043 -0.00213 -0.00149 -0.00362 0.07743 D37 -1.89990 -0.00111 0.00237 -0.00485 -0.00251 -1.90241 D38 0.00861 -0.00035 0.00363 -0.00306 0.00059 0.00920 D39 2.36055 -0.00014 0.00161 0.00114 0.00275 2.36330 D40 0.01363 -0.00118 -0.01613 -0.00502 -0.02112 -0.00749 D41 3.12295 0.00079 0.00572 0.03617 0.04182 -3.11842 D42 -0.02456 0.00119 0.01071 0.01007 0.02078 -0.00378 D43 2.48863 0.00124 0.01563 0.00029 0.01599 2.50462 D44 -3.12525 -0.00129 -0.01699 -0.04204 -0.05907 3.09886 D45 -0.61206 -0.00124 -0.01207 -0.05181 -0.06387 -0.67593 D46 1.54779 0.00153 0.01402 -0.00019 0.01386 1.56165 D47 0.00251 0.00068 0.01528 -0.00197 0.01327 0.01578 D48 3.13090 0.00106 0.01429 -0.00030 0.01398 -3.13830 D49 -1.51622 -0.00230 -0.00708 -0.00101 -0.00810 -1.52432 D50 2.25563 -0.00221 -0.00686 -0.01306 -0.01993 2.23569 D51 -0.01779 0.00007 -0.00845 0.00823 -0.00018 -0.01797 D52 -2.52913 0.00017 -0.00823 -0.00381 -0.01202 -2.54114 D53 3.14051 -0.00040 -0.00725 0.00625 -0.00100 3.13950 D54 0.62917 -0.00030 -0.00703 -0.00580 -0.01283 0.61633 D55 0.02509 -0.00080 -0.00138 -0.01091 -0.01225 0.01285 D56 -2.46955 0.00021 -0.00491 0.00053 -0.00436 -2.47391 D57 2.51731 -0.00109 -0.00262 0.00372 0.00113 2.51844 D58 0.02266 -0.00009 -0.00615 0.01516 0.00902 0.03168 Item Value Threshold Converged? Maximum Force 0.007686 0.000450 NO RMS Force 0.001542 0.000300 NO Maximum Displacement 0.065587 0.001800 NO RMS Displacement 0.014502 0.001200 NO Predicted change in Energy=-5.119006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990726 1.086312 -1.060708 2 6 0 -0.205650 1.725779 -0.615259 3 6 0 -1.514097 1.116890 -1.001106 4 6 0 -1.466839 -0.404512 -1.074533 5 6 0 -0.156176 -0.967193 -0.633015 6 6 0 1.022581 -0.283551 -1.058124 7 1 0 1.875543 1.695474 -1.289696 8 1 0 -0.201008 2.816716 -0.458969 9 1 0 -2.312917 1.441400 -0.277826 10 1 0 -2.296712 -0.839671 -0.458794 11 1 0 -0.118051 -2.055027 -0.461936 12 1 0 1.932923 -0.854941 -1.280594 13 1 0 -1.638034 -0.729938 -2.138196 14 1 0 -1.809221 1.529985 -2.004672 15 6 0 -1.413613 -0.759571 1.890521 16 8 0 -2.171603 0.385115 2.205963 17 6 0 -1.390408 1.525378 1.926649 18 6 0 -0.073846 1.103144 1.385979 19 6 0 -0.083855 -0.345365 1.373696 20 1 0 0.825878 1.681061 1.619071 21 1 0 0.801566 -0.938460 1.625538 22 8 0 -1.922827 2.601564 2.157476 23 8 0 -1.976512 -1.831086 2.059488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427816 0.000000 3 C 2.505719 1.493873 0.000000 4 C 2.874434 2.517870 1.523906 0.000000 5 C 2.390646 2.693484 2.514526 1.493112 0.000000 6 C 1.370236 2.396265 2.898141 2.492411 1.427429 7 H 1.098369 2.187955 3.450754 3.953195 3.413049 8 H 2.185548 1.102086 2.215293 3.515332 3.788175 9 H 3.413656 2.152976 1.125412 2.181280 3.252539 10 H 3.857326 3.313390 2.175941 1.121244 2.151397 11 H 3.384660 3.784927 3.507237 2.217815 1.101865 12 H 2.168996 3.417057 3.980977 3.435655 2.190045 13 H 3.371961 3.225152 2.172352 1.125428 2.125502 14 H 2.987912 2.130784 1.124673 2.173628 3.293917 15 C 4.230589 3.730291 3.448581 2.986712 2.827099 16 O 4.600342 3.690752 3.354565 3.447008 3.735034 17 C 3.845371 2.811602 2.958701 3.568951 3.779962 18 C 2.668310 2.100000 2.787954 3.204306 2.892993 19 C 3.021713 2.874093 3.134241 2.812467 2.102092 20 H 2.749930 2.461357 3.557962 4.106296 3.612418 21 H 3.369184 3.624062 4.060298 3.566671 2.453397 22 O 4.597988 3.376945 3.513966 4.437376 4.862501 23 O 5.201090 4.789730 4.274533 3.480944 3.362961 6 7 8 9 10 6 C 0.000000 7 H 2.167420 0.000000 8 H 3.386416 2.501870 0.000000 9 H 3.835345 4.316437 2.526750 0.000000 10 H 3.418505 4.952279 4.214397 2.288295 0.000000 11 H 2.189660 4.327339 4.872450 4.132353 2.494728 12 H 1.097589 2.551076 4.325482 4.930099 4.308759 13 H 2.905974 4.352907 4.178948 2.937883 1.807289 14 H 3.493418 3.757134 2.575117 1.800986 2.871002 15 C 3.854367 5.192261 4.447510 3.217880 2.511087 16 O 4.615647 5.506003 4.110692 2.702761 2.935419 17 C 4.243066 4.586964 2.961992 2.391190 3.479250 18 C 3.016408 3.363066 2.521176 2.810001 3.481214 19 C 2.672410 3.885605 3.656657 3.299814 2.915321 20 H 3.326525 3.092399 2.581173 3.675280 4.519090 21 H 2.771244 4.073036 4.410405 4.357354 3.735442 22 O 5.228710 5.208801 3.139543 2.725591 4.338981 23 O 4.594445 6.204191 5.576478 4.035514 2.725285 11 12 13 14 15 11 H 0.000000 12 H 2.513345 0.000000 13 H 2.622224 3.674621 0.000000 14 H 4.253516 4.496198 2.270327 0.000000 15 C 2.981735 4.611331 4.035072 4.535537 0.000000 16 O 4.158011 5.526387 4.516610 4.378527 1.408673 17 C 4.488155 5.195850 4.655184 3.953569 2.285353 18 C 3.659343 3.869345 4.269272 3.832784 2.349308 19 C 2.508717 3.372287 3.859632 4.231689 1.485574 20 H 4.379491 4.008106 5.099101 4.483088 3.323506 21 H 2.539678 3.119703 4.490080 5.107627 2.238133 22 O 5.639360 6.215671 5.443603 4.299379 3.409955 23 O 3.140319 5.233802 4.352890 5.276569 1.222108 16 17 18 19 20 16 O 0.000000 17 C 1.410136 0.000000 18 C 2.364006 1.484567 0.000000 19 C 2.363252 2.347875 1.448596 0.000000 20 H 3.317953 2.242936 1.094451 2.234776 0.000000 21 H 3.305825 3.311482 2.234253 1.095060 2.619642 22 O 2.230894 1.222673 2.501839 3.560972 2.948319 23 O 2.229588 3.409841 3.561384 2.501965 4.514702 21 22 23 21 H 0.000000 22 O 4.498561 0.000000 23 O 2.950052 4.434059 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330780 0.777521 -0.622654 2 6 0 -1.293495 1.372241 0.157735 3 6 0 -0.923384 0.719885 1.449673 4 6 0 -1.046415 -0.798511 1.409316 5 6 0 -1.398463 -1.317203 0.054176 6 6 0 -2.378036 -0.590375 -0.687247 7 1 0 -2.988103 1.418561 -1.225488 8 1 0 -1.139052 2.461823 0.098132 9 1 0 0.124654 1.012315 1.737169 10 1 0 -0.089769 -1.265787 1.760982 11 1 0 -1.300902 -2.403926 -0.099519 12 1 0 -3.071436 -1.128282 -1.346454 13 1 0 -1.855151 -1.124077 2.121033 14 1 0 -1.597154 1.127706 2.252546 15 6 0 1.407992 -1.167259 -0.252116 16 8 0 2.110471 -0.051565 0.243980 17 6 0 1.479452 1.116874 -0.230413 18 6 0 0.302163 0.743973 -1.054352 19 6 0 0.263240 -0.703910 -1.077816 20 1 0 0.024324 1.351851 -1.921019 21 1 0 -0.018603 -1.266908 -1.973782 22 8 0 1.987051 2.172474 0.120271 23 8 0 1.829671 -2.258747 0.100573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2319874 0.8665068 0.6646488 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 469.5727101021 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) = -0.538337929694E-01 A.U. after 14 cycles Convg = 0.3839D-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 -0.001439098 0.000599932 0.000784223 2 6 0.001694788 -0.009920455 0.028325254 3 6 0.000732752 0.000685077 -0.000661122 4 6 0.001442162 0.001093840 0.000028683 5 6 0.001094958 0.009127665 0.029351352 6 6 -0.002239814 0.000274505 0.000007932 7 1 0.000806974 -0.000450985 0.000246541 8 1 -0.000647821 -0.000089294 0.000083000 9 1 0.000237335 -0.000158248 -0.000939072 10 1 -0.001007324 -0.000844469 0.000717063 11 1 -0.000530433 0.000017704 -0.000683043 12 1 0.001084437 0.000409843 0.000334271 13 1 -0.000451034 -0.000270213 0.000397605 14 1 0.000157264 -0.000160029 -0.000258377 15 6 -0.001922090 -0.000437384 -0.001610436 16 8 0.000842977 0.000902292 -0.000359525 17 6 -0.002161097 0.001497304 0.002002990 18 6 -0.000203722 0.004210304 -0.029839696 19 6 0.000969749 -0.005422463 -0.028377182 20 1 -0.000819089 0.000782501 0.000471604 21 1 -0.000586585 -0.000506803 -0.000006208 22 8 0.001571581 -0.002707065 -0.000623687 23 8 0.001373130 0.001366440 0.000607830 ------------------------------------------------------------------- Cartesian Forces: Max 0.029839696 RMS 0.007272191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030815094 RMS 0.003942974 Search for a local minimum. Step number 12 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 DE= -4.92D-04 DEPred=-5.12D-04 R= 9.62D-01 SS= 1.41D+00 RLast= 1.63D-01 DXNew= 2.9506D+00 4.8958D-01 Trust test= 9.62D-01 RLast= 1.63D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00598 0.00927 0.01408 0.01595 0.01807 Eigenvalues --- 0.02018 0.02081 0.02190 0.02345 0.02449 Eigenvalues --- 0.02625 0.02880 0.03675 0.04016 0.04411 Eigenvalues --- 0.04690 0.05378 0.05879 0.07264 0.09028 Eigenvalues --- 0.09651 0.10176 0.11864 0.12208 0.13398 Eigenvalues --- 0.14143 0.14426 0.15888 0.16140 0.16457 Eigenvalues --- 0.17858 0.19704 0.20871 0.22925 0.23651 Eigenvalues --- 0.25125 0.28724 0.30200 0.30742 0.31003 Eigenvalues --- 0.31155 0.31500 0.32011 0.33351 0.33559 Eigenvalues --- 0.33635 0.33687 0.34006 0.34487 0.34929 Eigenvalues --- 0.35350 0.42656 0.45059 0.48109 0.49443 Eigenvalues --- 0.50763 0.59180 0.65726 0.99018 1.02404 Eigenvalues --- 1.169371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.08857994D-04 EMin= 5.98174118D-03 Quartic linear search produced a step of -0.00698. Iteration 1 RMS(Cart)= 0.01086570 RMS(Int)= 0.00005955 Iteration 2 RMS(Cart)= 0.00009686 RMS(Int)= 0.00001567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001567 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69818 -0.00137 0.00001 -0.00284 -0.00282 2.69536 R2 2.58937 -0.00032 -0.00008 -0.00201 -0.00208 2.58729 R3 2.07562 0.00035 -0.00002 0.00058 0.00056 2.07618 R4 2.82301 -0.00167 0.00002 -0.00306 -0.00303 2.81998 R5 2.08264 -0.00008 0.00000 0.00027 0.00027 2.08291 R6 3.96842 -0.02928 0.00000 0.00000 0.00000 3.96843 R7 2.87977 -0.00046 0.00002 -0.00071 -0.00069 2.87908 R8 2.12672 -0.00244 0.00000 -0.00100 -0.00100 2.12573 R9 2.12532 0.00013 -0.00002 0.00185 0.00183 2.12715 R10 2.82157 -0.00124 0.00001 -0.00048 -0.00049 2.82108 R11 2.11884 0.00147 0.00000 0.00327 0.00327 2.12211 R12 2.12675 -0.00023 0.00001 -0.00075 -0.00074 2.12601 R13 2.69745 -0.00057 0.00001 -0.00192 -0.00190 2.69555 R14 2.08222 -0.00014 0.00000 0.00004 0.00004 2.08227 R15 3.97238 -0.03082 0.00000 0.00000 0.00000 3.97238 R16 2.07414 0.00062 -0.00002 0.00115 0.00113 2.07527 R17 4.51869 0.00038 -0.00067 0.04737 0.04669 4.56538 R18 2.66201 -0.00015 0.00003 -0.00059 -0.00056 2.66145 R19 2.80733 0.00049 -0.00001 0.00086 0.00085 2.80818 R20 2.30945 -0.00175 0.00003 -0.00118 -0.00115 2.30830 R21 2.66477 -0.00198 -0.00001 -0.00181 -0.00182 2.66295 R22 2.80543 0.00160 0.00000 0.00031 0.00031 2.80573 R23 2.31052 -0.00318 -0.00001 -0.00227 -0.00227 2.30824 R24 2.73745 -0.00359 0.00002 -0.00625 -0.00623 2.73122 R25 2.06821 -0.00016 0.00000 -0.00048 -0.00048 2.06773 R26 2.06936 -0.00020 -0.00002 0.00029 0.00027 2.06963 A1 2.05628 -0.00019 0.00001 -0.00081 -0.00080 2.05548 A2 2.08478 0.00085 0.00000 0.00451 0.00450 2.08927 A3 2.13663 -0.00066 -0.00001 -0.00435 -0.00436 2.13227 A4 2.06097 -0.00010 0.00002 0.00004 0.00002 2.06099 A5 2.07607 0.00064 0.00000 0.00426 0.00427 2.08034 A6 2.03061 -0.00039 0.00001 -0.00186 -0.00185 2.02877 A7 1.97382 0.00078 -0.00002 0.00085 0.00079 1.97461 A8 1.91577 -0.00180 -0.00012 -0.00033 -0.00045 1.91532 A9 1.88662 0.00073 0.00005 0.00028 0.00036 1.88698 A10 1.91862 -0.00031 -0.00002 -0.00206 -0.00205 1.91657 A11 1.90905 -0.00052 0.00002 0.00140 0.00141 1.91046 A12 1.85595 0.00117 0.00010 -0.00013 -0.00004 1.85591 A13 1.97057 -0.00047 0.00001 0.00004 0.00001 1.97058 A14 1.91564 0.00075 0.00000 0.00360 0.00360 1.91924 A15 1.90658 -0.00013 0.00000 0.00030 0.00032 1.90689 A16 1.91883 -0.00038 -0.00002 0.00043 0.00042 1.91925 A17 1.87972 0.00056 -0.00002 0.00158 0.00156 1.88128 A18 1.86942 -0.00033 0.00004 -0.00639 -0.00635 1.86307 A19 2.04467 0.00005 0.00000 0.00062 0.00061 2.04528 A20 2.03570 -0.00057 0.00001 -0.00377 -0.00374 2.03196 A21 2.08346 0.00065 0.00000 0.00187 0.00186 2.08533 A22 2.04898 0.00034 0.00001 0.00198 0.00196 2.05094 A23 2.14045 -0.00101 0.00000 -0.00623 -0.00627 2.13419 A24 2.08973 0.00065 -0.00001 0.00290 0.00285 2.09258 A25 1.90581 -0.00635 0.00026 -0.01590 -0.01565 1.89017 A26 1.91026 0.00080 -0.00003 0.00113 0.00107 1.91134 A27 2.01935 -0.00010 0.00003 0.00096 0.00095 2.02030 A28 2.35300 -0.00066 0.00000 -0.00157 -0.00161 2.35139 A29 1.89087 -0.00097 0.00003 -0.00192 -0.00187 1.88900 A30 1.51125 -0.00035 -0.00006 0.00314 0.00310 1.51435 A31 1.56719 0.00083 0.00001 0.00397 0.00397 1.57116 A32 1.60777 -0.00051 0.00003 -0.00157 -0.00155 1.60622 A33 1.91075 0.00025 -0.00002 0.00046 0.00044 1.91119 A34 2.01874 0.00054 0.00004 -0.00024 -0.00020 2.01853 A35 2.35360 -0.00080 -0.00002 -0.00015 -0.00018 2.35343 A36 1.85601 0.00038 0.00001 0.00120 0.00119 1.85720 A37 2.09589 -0.00139 -0.00004 -0.00631 -0.00635 2.08954 A38 2.13589 0.00067 -0.00002 0.00681 0.00680 2.14269 A39 1.85671 -0.00047 0.00001 -0.00079 -0.00077 1.85594 A40 2.08602 -0.00035 0.00003 -0.00515 -0.00512 2.08091 A41 2.13417 0.00084 -0.00001 0.00446 0.00444 2.13861 D1 -0.68089 0.00047 0.00004 0.00435 0.00439 -0.67650 D2 2.97625 0.00027 -0.00003 -0.00011 -0.00014 2.97612 D3 2.57046 0.00049 0.00001 0.01108 0.01110 2.58156 D4 -0.05558 0.00030 -0.00006 0.00662 0.00657 -0.04901 D5 0.02052 -0.00026 -0.00005 -0.01033 -0.01038 0.01014 D6 -3.02436 0.00003 -0.00003 0.00554 0.00545 -3.01891 D7 3.04888 -0.00019 -0.00002 -0.01667 -0.01666 3.03222 D8 0.00399 0.00011 0.00000 -0.00080 -0.00083 0.00316 D9 0.59348 0.00025 -0.00001 0.01022 0.01022 0.60370 D10 2.74300 -0.00094 -0.00013 0.00790 0.00778 2.75078 D11 -1.52280 -0.00010 -0.00005 0.00772 0.00768 -1.51512 D12 -3.05037 0.00074 0.00006 0.01634 0.01639 -3.03398 D13 -0.90086 -0.00045 -0.00007 0.01402 0.01396 -0.88690 D14 1.11653 0.00039 0.00002 0.01384 0.01386 1.13039 D15 0.08522 -0.00063 -0.00003 -0.01644 -0.01648 0.06874 D16 2.23261 -0.00090 -0.00005 -0.01320 -0.01325 2.21936 D17 -2.00576 -0.00094 0.00000 -0.01867 -0.01867 -2.02444 D18 -2.06272 0.00138 0.00015 -0.01507 -0.01492 -2.07764 D19 0.08467 0.00111 0.00013 -0.01183 -0.01170 0.07297 D20 2.12948 0.00107 0.00018 -0.01730 -0.01712 2.11236 D21 2.18878 0.00045 0.00004 -0.01454 -0.01451 2.17428 D22 -1.94701 0.00017 0.00001 -0.01130 -0.01129 -1.95830 D23 0.09781 0.00014 0.00006 -0.01677 -0.01671 0.08110 D24 -0.66108 0.00194 0.00005 -0.00163 -0.00153 -0.66261 D25 1.52060 0.00147 -0.00007 -0.00221 -0.00226 1.51834 D26 -2.69783 0.00135 -0.00001 -0.00172 -0.00169 -2.69952 D27 -0.72078 0.00086 0.00003 0.01253 0.01256 -0.70822 D28 2.92839 0.00041 0.00001 0.01447 0.01447 2.94286 D29 -2.86640 0.00051 0.00005 0.00753 0.00758 -2.85882 D30 0.78277 0.00005 0.00002 0.00947 0.00949 0.79225 D31 1.38558 0.00079 0.00002 0.01402 0.01404 1.39962 D32 -1.24843 0.00033 0.00000 0.01596 0.01594 -1.23249 D33 0.69314 -0.00016 0.00001 0.00241 0.00242 0.69556 D34 -2.54222 -0.00054 0.00000 -0.01350 -0.01355 -2.55577 D35 -2.97040 -0.00007 0.00004 -0.00129 -0.00124 -2.97164 D36 0.07743 -0.00044 0.00003 -0.01720 -0.01721 0.06022 D37 -1.90241 0.00141 0.00002 0.00071 0.00073 -1.90168 D38 0.00920 0.00162 0.00000 0.00084 0.00086 0.01006 D39 2.36330 0.00085 -0.00002 0.00084 0.00082 2.36413 D40 -0.00749 0.00045 0.00015 -0.00053 -0.00038 -0.00787 D41 -3.11842 -0.00042 -0.00029 -0.01471 -0.01502 -3.13344 D42 -0.00378 -0.00065 -0.00015 0.00332 0.00317 -0.00061 D43 2.50462 -0.00030 -0.00011 0.00335 0.00325 2.50786 D44 3.09886 0.00049 0.00041 0.02142 0.02181 3.12067 D45 -0.67593 0.00084 0.00045 0.02144 0.02189 -0.65404 D46 1.56165 0.00065 -0.00010 0.00284 0.00275 1.56440 D47 0.01578 -0.00009 -0.00009 -0.00246 -0.00255 0.01323 D48 -3.13830 -0.00012 -0.00010 0.00262 0.00253 -3.13578 D49 -1.52432 -0.00025 0.00006 -0.00026 -0.00022 -1.52454 D50 2.23569 -0.00013 0.00014 -0.00557 -0.00543 2.23026 D51 -0.01797 -0.00033 0.00000 0.00447 0.00447 -0.01350 D52 -2.54114 -0.00021 0.00008 -0.00084 -0.00074 -2.54189 D53 3.13950 -0.00031 0.00001 -0.00199 -0.00198 3.13752 D54 0.61633 -0.00019 0.00009 -0.00729 -0.00720 0.60914 D55 0.01285 0.00056 0.00009 -0.00462 -0.00452 0.00832 D56 -2.47391 0.00075 0.00003 -0.00024 -0.00020 -2.47412 D57 2.51844 -0.00047 -0.00001 -0.00499 -0.00499 2.51345 D58 0.03168 -0.00028 -0.00006 -0.00061 -0.00067 0.03101 Item Value Threshold Converged? Maximum Force 0.003601 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.052167 0.001800 NO RMS Displacement 0.010895 0.001200 NO Predicted change in Energy=-1.560729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986795 1.089490 -1.051246 2 6 0 -0.212781 1.725832 -0.614804 3 6 0 -1.515841 1.117361 -1.013139 4 6 0 -1.471423 -0.404199 -1.076902 5 6 0 -0.160299 -0.966170 -0.636726 6 6 0 1.017168 -0.279297 -1.056794 7 1 0 1.878794 1.695257 -1.262091 8 1 0 -0.213969 2.815671 -0.450025 9 1 0 -2.322052 1.445716 -0.300697 10 1 0 -2.301847 -0.838301 -0.458017 11 1 0 -0.123638 -2.055274 -0.473438 12 1 0 1.934337 -0.844726 -1.269179 13 1 0 -1.649344 -0.736500 -2.136918 14 1 0 -1.799330 1.526905 -2.022583 15 6 0 -1.409129 -0.758382 1.892634 16 8 0 -2.165377 0.387142 2.207902 17 6 0 -1.382766 1.524045 1.923750 18 6 0 -0.067037 1.097780 1.383772 19 6 0 -0.079890 -0.347403 1.370624 20 1 0 0.829547 1.679936 1.617219 21 1 0 0.801815 -0.946566 1.621754 22 8 0 -1.910653 2.600853 2.155717 23 8 0 -1.965231 -1.829667 2.080137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426322 0.000000 3 C 2.503081 1.492271 0.000000 4 C 2.876560 2.516892 1.523543 0.000000 5 C 2.390270 2.692603 2.514017 1.492853 0.000000 6 C 1.369136 2.393465 2.892870 2.491805 1.426423 7 H 1.098667 2.189658 3.452461 3.958024 3.410597 8 H 2.187008 1.102226 2.212742 3.513080 3.786827 9 H 3.411553 2.150849 1.124885 2.179048 3.256269 10 H 3.857910 3.311126 2.179583 1.122974 2.152793 11 H 3.384740 3.784798 3.506440 2.215117 1.101887 12 H 2.164838 3.412637 3.977320 3.439511 2.191403 13 H 3.385580 3.231659 2.171981 1.125039 2.126165 14 H 2.982838 2.130387 1.125641 2.175085 3.289748 15 C 4.221553 3.726904 3.460248 2.991232 2.828500 16 O 4.588195 3.684073 3.366040 3.449310 3.734127 17 C 3.828089 2.802471 2.967898 3.567899 3.775134 18 C 2.653290 2.100000 2.800822 3.206737 2.889809 19 C 3.011301 2.873655 3.144808 2.816021 2.102092 20 H 2.737528 2.463835 3.568770 4.110519 3.614131 21 H 3.365215 3.629506 4.071116 3.569947 2.454950 22 O 4.578650 3.365148 3.521118 4.435435 4.856452 23 O 5.200144 4.793263 4.295962 3.498958 3.374130 6 7 8 9 10 6 C 0.000000 7 H 2.164118 0.000000 8 H 3.385661 2.508871 0.000000 9 H 3.833764 4.316672 2.518550 0.000000 10 H 3.418609 4.954110 4.208422 2.289517 0.000000 11 H 2.189940 4.324140 4.871839 4.137608 2.495167 12 H 1.098187 2.540599 4.322585 4.929597 4.313152 13 H 2.913072 4.373387 4.186147 2.930240 1.804116 14 H 3.482496 3.759692 2.578222 1.801311 2.880032 15 C 3.849099 5.175236 4.437377 3.240706 2.515729 16 O 4.607709 5.487015 4.095158 2.727306 2.937254 17 C 4.230293 4.562529 2.944349 2.415897 3.478247 18 C 3.004697 3.338237 2.517052 2.836123 3.483529 19 C 2.664683 3.865241 3.652092 3.322030 2.919246 20 H 3.320263 3.064568 2.579208 3.696734 4.522582 21 H 2.768798 4.056559 4.413447 4.379199 3.737631 22 O 5.214176 5.182801 3.116853 2.745462 4.337328 23 O 4.597683 6.194522 5.572056 4.064952 2.745605 11 12 13 14 15 11 H 0.000000 12 H 2.516722 0.000000 13 H 2.614213 3.688828 0.000000 14 H 4.247329 4.486928 2.271248 0.000000 15 C 2.988764 4.602530 4.036764 4.550133 0.000000 16 O 4.162173 5.515002 4.517336 4.396596 1.408379 17 C 4.488145 5.177745 4.655121 3.968259 2.282791 18 C 3.659806 3.849282 4.273586 3.845549 2.346377 19 C 2.513822 3.357529 3.862309 4.240679 1.486026 20 H 4.385340 3.990711 5.106624 4.492502 3.321584 21 H 2.544705 3.106520 4.492206 5.115194 2.235412 22 O 5.637854 6.195633 5.443612 4.315547 3.406640 23 O 3.156439 5.233991 4.367877 5.303434 1.221499 16 17 18 19 20 16 O 0.000000 17 C 1.409173 0.000000 18 C 2.363732 1.484730 0.000000 19 C 2.364286 2.346434 1.445300 0.000000 20 H 3.315085 2.238882 1.094196 2.235619 0.000000 21 H 3.305538 3.311724 2.234030 1.095202 2.626653 22 O 2.228928 1.221469 2.500810 3.558128 2.940538 23 O 2.229491 3.407508 3.557810 2.501005 4.510254 21 22 23 21 H 0.000000 22 O 4.497420 0.000000 23 O 2.940498 4.431501 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320471 0.768102 -0.636360 2 6 0 -1.296081 1.366057 0.155770 3 6 0 -0.943330 0.718762 1.453248 4 6 0 -1.049471 -0.800538 1.412670 5 6 0 -1.393203 -1.322985 0.057123 6 6 0 -2.367115 -0.599081 -0.692637 7 1 0 -2.966117 1.401603 -1.259969 8 1 0 -1.136075 2.454913 0.094993 9 1 0 0.096694 1.020282 1.757885 10 1 0 -0.089615 -1.261614 1.769259 11 1 0 -1.295617 -2.410861 -0.088334 12 1 0 -3.049527 -1.135435 -1.365432 13 1 0 -1.853948 -1.135423 2.124274 14 1 0 -1.634550 1.121984 2.244889 15 6 0 1.414426 -1.160304 -0.244814 16 8 0 2.108012 -0.039439 0.251304 17 6 0 1.469269 1.121764 -0.227637 18 6 0 0.299110 0.737631 -1.056849 19 6 0 0.267849 -0.707223 -1.074484 20 1 0 0.025198 1.346528 -1.923730 21 1 0 -0.005295 -1.279585 -1.967378 22 8 0 1.968643 2.181195 0.119091 23 8 0 1.851214 -2.248693 0.096775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2308115 0.8671761 0.6659142 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 469.6405488235 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) = -0.540388146193E-01 A.U. after 13 cycles Convg = 0.9747D-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 -0.000608332 0.002276530 -0.000035066 2 6 0.002647800 -0.008502665 0.028044455 3 6 -0.000535955 0.000260099 -0.000474997 4 6 0.000448180 0.000456606 0.000411557 5 6 0.000918735 0.008534707 0.028129710 6 6 -0.000681336 -0.001925367 0.000454768 7 1 0.000388702 -0.000126158 0.000038010 8 1 -0.000368028 -0.000050284 -0.000132062 9 1 0.000026109 0.000045251 -0.000462824 10 1 -0.000135889 -0.000089834 0.000579987 11 1 -0.000243582 0.000068871 -0.000342505 12 1 0.000553078 0.000078573 0.000115928 13 1 -0.000174864 -0.000247617 0.000005153 14 1 0.000394457 -0.000417391 0.000231983 15 6 -0.001112477 -0.000477347 -0.000546129 16 8 0.000382737 0.000166684 -0.000755640 17 6 -0.001128324 0.000275700 0.001992657 18 6 -0.001299580 0.006667678 -0.029153937 19 6 0.000408306 -0.007409896 -0.027779420 20 1 -0.000318010 0.000559796 0.000165895 21 1 -0.000416631 -0.000336050 -0.000278745 22 8 0.000397272 -0.000110054 -0.000369165 23 8 0.000457632 0.000302170 0.000160388 ------------------------------------------------------------------- Cartesian Forces: Max 0.029153937 RMS 0.007097537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030257808 RMS 0.003739384 Search for a local minimum. Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -2.05D-04 DEPred=-1.56D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 9.63D-02 DXNew= 2.9506D+00 2.8880D-01 Trust test= 1.31D+00 RLast= 9.63D-02 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00479 0.00982 0.01256 0.01651 0.01825 Eigenvalues --- 0.01967 0.02082 0.02198 0.02345 0.02419 Eigenvalues --- 0.02595 0.02876 0.03623 0.04046 0.04418 Eigenvalues --- 0.04685 0.05320 0.05979 0.07398 0.09038 Eigenvalues --- 0.09659 0.10299 0.11900 0.12240 0.12744 Eigenvalues --- 0.13987 0.14483 0.15691 0.15866 0.16534 Eigenvalues --- 0.17834 0.19719 0.21121 0.22959 0.23831 Eigenvalues --- 0.25158 0.28714 0.30164 0.30610 0.31030 Eigenvalues --- 0.31127 0.31461 0.32295 0.33386 0.33560 Eigenvalues --- 0.33669 0.33775 0.33980 0.34728 0.34958 Eigenvalues --- 0.35538 0.42682 0.45050 0.49061 0.50087 Eigenvalues --- 0.52365 0.57505 0.66181 1.00156 1.03133 Eigenvalues --- 1.139631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-9.56758063D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48615 -0.48615 Iteration 1 RMS(Cart)= 0.01396607 RMS(Int)= 0.00014475 Iteration 2 RMS(Cart)= 0.00026209 RMS(Int)= 0.00004340 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004340 Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69536 -0.00024 -0.00137 -0.00379 -0.00514 2.69022 R2 2.58729 0.00206 -0.00101 0.00639 0.00540 2.59269 R3 2.07618 0.00024 0.00027 0.00021 0.00048 2.07667 R4 2.81998 0.00039 -0.00147 0.00008 -0.00136 2.81862 R5 2.08291 -0.00007 0.00013 -0.00016 -0.00003 2.08288 R6 3.96843 -0.02781 0.00000 0.00000 0.00000 3.96843 R7 2.87908 -0.00007 -0.00033 -0.00207 -0.00241 2.87667 R8 2.12573 -0.00132 -0.00048 -0.00020 -0.00070 2.12502 R9 2.12715 -0.00046 0.00089 -0.00168 -0.00079 2.12637 R10 2.82108 -0.00061 -0.00024 -0.00090 -0.00117 2.81991 R11 2.12211 0.00045 0.00159 -0.00044 0.00115 2.12326 R12 2.12601 0.00010 -0.00036 0.00046 0.00010 2.12612 R13 2.69555 -0.00015 -0.00092 -0.00162 -0.00255 2.69300 R14 2.08227 -0.00013 0.00002 -0.00022 -0.00020 2.08206 R15 3.97238 -0.03026 0.00000 0.00000 0.00000 3.97238 R16 2.07527 0.00040 0.00055 0.00105 0.00160 2.07687 R17 4.56538 -0.00092 0.02270 0.01915 0.04178 4.60716 R18 2.66145 0.00019 -0.00027 0.00113 0.00086 2.66231 R19 2.80818 0.00066 0.00041 -0.00001 0.00041 2.80859 R20 2.30830 -0.00045 -0.00056 0.00056 0.00000 2.30829 R21 2.66295 -0.00054 -0.00088 0.00128 0.00038 2.66333 R22 2.80573 0.00128 0.00015 0.00719 0.00734 2.81307 R23 2.30824 -0.00034 -0.00111 -0.00046 -0.00156 2.30668 R24 2.73122 -0.00109 -0.00303 -0.00142 -0.00446 2.72676 R25 2.06773 0.00007 -0.00023 0.00083 0.00060 2.06833 R26 2.06963 -0.00022 0.00013 -0.00061 -0.00048 2.06915 A1 2.05548 -0.00017 -0.00039 -0.00088 -0.00126 2.05421 A2 2.08927 0.00038 0.00219 0.00223 0.00440 2.09367 A3 2.13227 -0.00021 -0.00212 -0.00179 -0.00392 2.12835 A4 2.06099 -0.00026 0.00001 -0.00290 -0.00294 2.05805 A5 2.08034 0.00039 0.00208 0.00214 0.00422 2.08456 A6 2.02877 -0.00015 -0.00090 -0.00216 -0.00302 2.02575 A7 1.97461 0.00028 0.00038 0.00428 0.00456 1.97918 A8 1.91532 -0.00082 -0.00022 -0.00532 -0.00560 1.90972 A9 1.88698 0.00052 0.00017 -0.00333 -0.00306 1.88392 A10 1.91657 -0.00021 -0.00100 0.00691 0.00602 1.92258 A11 1.91046 -0.00035 0.00068 -0.00355 -0.00289 1.90757 A12 1.85591 0.00063 -0.00002 0.00062 0.00056 1.85647 A13 1.97058 0.00031 0.00001 -0.00019 -0.00028 1.97029 A14 1.91924 0.00006 0.00175 0.00116 0.00293 1.92217 A15 1.90689 -0.00011 0.00016 0.00106 0.00125 1.90814 A16 1.91925 -0.00029 0.00021 -0.00109 -0.00084 1.91842 A17 1.88128 -0.00004 0.00076 0.00183 0.00260 1.88388 A18 1.86307 0.00006 -0.00309 -0.00291 -0.00601 1.85707 A19 2.04528 0.00014 0.00030 0.00348 0.00372 2.04900 A20 2.03196 -0.00028 -0.00182 -0.00274 -0.00451 2.02745 A21 2.08533 0.00028 0.00091 0.00123 0.00215 2.08748 A22 2.05094 -0.00007 0.00095 0.00206 0.00297 2.05391 A23 2.13419 -0.00028 -0.00305 -0.00330 -0.00636 2.12782 A24 2.09258 0.00035 0.00139 0.00099 0.00235 2.09493 A25 1.89017 -0.00530 -0.00761 -0.00669 -0.01444 1.87573 A26 1.91134 0.00020 0.00052 -0.00185 -0.00136 1.90998 A27 2.02030 0.00010 0.00046 0.00279 0.00323 2.02353 A28 2.35139 -0.00030 -0.00078 -0.00099 -0.00180 2.34959 A29 1.88900 -0.00018 -0.00091 0.00380 0.00286 1.89186 A30 1.51435 -0.00005 0.00151 0.01028 0.01187 1.52622 A31 1.57116 -0.00101 0.00193 -0.00383 -0.00195 1.56921 A32 1.60622 0.00041 -0.00075 -0.00817 -0.00890 1.59732 A33 1.91119 -0.00002 0.00021 -0.00479 -0.00456 1.90663 A34 2.01853 0.00070 -0.00010 0.00138 0.00130 2.01984 A35 2.35343 -0.00069 -0.00009 0.00337 0.00324 2.35667 A36 1.85720 0.00011 0.00058 0.00108 0.00162 1.85882 A37 2.08954 -0.00075 -0.00309 -0.00591 -0.00899 2.08055 A38 2.14269 0.00039 0.00330 0.00485 0.00817 2.15086 A39 1.85594 -0.00011 -0.00037 0.00162 0.00126 1.85720 A40 2.08091 -0.00016 -0.00249 -0.00262 -0.00513 2.07577 A41 2.13861 0.00053 0.00216 0.00557 0.00774 2.14635 D1 -0.67650 0.00022 0.00214 -0.00043 0.00174 -0.67476 D2 2.97612 0.00030 -0.00007 0.00630 0.00628 2.98239 D3 2.58156 0.00018 0.00540 0.00382 0.00924 2.59080 D4 -0.04901 0.00027 0.00319 0.01056 0.01378 -0.03524 D5 0.01014 0.00003 -0.00505 0.00188 -0.00317 0.00698 D6 -3.01891 -0.00001 0.00265 0.00430 0.00687 -3.01205 D7 3.03222 0.00011 -0.00810 -0.00219 -0.01023 3.02199 D8 0.00316 0.00006 -0.00040 0.00022 -0.00019 0.00296 D9 0.60370 0.00028 0.00497 0.00963 0.01461 0.61831 D10 2.75078 -0.00041 0.00378 0.01765 0.02145 2.77223 D11 -1.51512 0.00018 0.00374 0.01370 0.01747 -1.49765 D12 -3.03398 0.00036 0.00797 0.00435 0.01233 -3.02165 D13 -0.88690 -0.00034 0.00678 0.01237 0.01918 -0.86773 D14 1.13039 0.00026 0.00674 0.00842 0.01519 1.14558 D15 0.06874 -0.00050 -0.00801 -0.01617 -0.02422 0.04452 D16 2.21936 -0.00062 -0.00644 -0.01685 -0.02334 2.19602 D17 -2.02444 -0.00057 -0.00908 -0.01909 -0.02819 -2.05263 D18 -2.07764 0.00053 -0.00725 -0.01742 -0.02469 -2.10233 D19 0.07297 0.00041 -0.00569 -0.01811 -0.02380 0.04917 D20 2.11236 0.00046 -0.00832 -0.02034 -0.02866 2.08370 D21 2.17428 0.00010 -0.00705 -0.02008 -0.02714 2.14713 D22 -1.95830 -0.00002 -0.00549 -0.02077 -0.02625 -1.98455 D23 0.08110 0.00003 -0.00812 -0.02300 -0.03111 0.04999 D24 -0.66261 0.00132 -0.00074 -0.02471 -0.02523 -0.68784 D25 1.51834 0.00096 -0.00110 -0.01821 -0.01918 1.49916 D26 -2.69952 0.00079 -0.00082 -0.01842 -0.01911 -2.71863 D27 -0.70822 0.00048 0.00611 0.01690 0.02300 -0.68522 D28 2.94286 0.00015 0.00704 0.01273 0.01975 2.96261 D29 -2.85882 0.00040 0.00368 0.01634 0.02003 -2.83880 D30 0.79225 0.00007 0.00461 0.01217 0.01677 0.80903 D31 1.39962 0.00050 0.00682 0.01936 0.02617 1.42579 D32 -1.23249 0.00017 0.00775 0.01519 0.02292 -1.20957 D33 0.69556 -0.00029 0.00118 -0.00864 -0.00751 0.68805 D34 -2.55577 -0.00029 -0.00659 -0.01129 -0.01794 -2.57371 D35 -2.97164 -0.00012 -0.00061 -0.00550 -0.00612 -2.97777 D36 0.06022 -0.00012 -0.00837 -0.00815 -0.01655 0.04367 D37 -1.90168 0.00118 0.00036 0.02914 0.02951 -1.87217 D38 0.01006 0.00122 0.00042 0.02436 0.02483 0.03489 D39 2.36413 0.00050 0.00040 0.02725 0.02772 2.39185 D40 -0.00787 -0.00010 -0.00019 -0.01019 -0.01041 -0.01827 D41 -3.13344 -0.00027 -0.00730 -0.00756 -0.01491 3.13484 D42 -0.00061 -0.00035 0.00154 0.00513 0.00666 0.00605 D43 2.50786 0.00020 0.00158 0.01349 0.01506 2.52292 D44 3.12067 -0.00013 0.01060 0.00184 0.01242 3.13310 D45 -0.65404 0.00042 0.01064 0.01020 0.02082 -0.63322 D46 1.56440 -0.00060 0.00134 0.01111 0.01239 1.57679 D47 0.01323 0.00050 -0.00124 0.01122 0.01002 0.02325 D48 -3.13578 -0.00020 0.00123 0.00690 0.00815 -3.12763 D49 -1.52454 -0.00030 -0.00011 -0.01757 -0.01776 -1.54230 D50 2.23026 -0.00016 -0.00264 -0.01978 -0.02246 2.20780 D51 -0.01350 -0.00072 0.00217 -0.00792 -0.00577 -0.01927 D52 -2.54189 -0.00057 -0.00036 -0.01012 -0.01047 -2.55236 D53 3.13752 0.00016 -0.00096 -0.00240 -0.00337 3.13415 D54 0.60914 0.00031 -0.00350 -0.00461 -0.00807 0.60107 D55 0.00832 0.00063 -0.00220 0.00167 -0.00050 0.00782 D56 -2.47412 0.00038 -0.00010 -0.00326 -0.00337 -2.47749 D57 2.51345 -0.00003 -0.00243 -0.00082 -0.00322 2.51023 D58 0.03101 -0.00028 -0.00033 -0.00575 -0.00609 0.02492 Item Value Threshold Converged? Maximum Force 0.002091 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.050792 0.001800 NO RMS Displacement 0.014040 0.001200 NO Predicted change in Energy=-9.742142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986011 1.093450 -1.045347 2 6 0 -0.212430 1.730685 -0.616032 3 6 0 -1.511672 1.122173 -1.023958 4 6 0 -1.478544 -0.399020 -1.070686 5 6 0 -0.166876 -0.964544 -0.638864 6 6 0 1.011415 -0.278286 -1.053003 7 1 0 1.885520 1.692777 -1.243653 8 1 0 -0.218016 2.820834 -0.453515 9 1 0 -2.322839 1.470872 -0.327575 10 1 0 -2.305002 -0.823423 -0.438799 11 1 0 -0.135464 -2.054835 -0.483307 12 1 0 1.933433 -0.841210 -1.255181 13 1 0 -1.674704 -0.743601 -2.123595 14 1 0 -1.775899 1.519803 -2.042882 15 6 0 -1.399202 -0.767281 1.895476 16 8 0 -2.162718 0.376277 2.202282 17 6 0 -1.385489 1.518204 1.922536 18 6 0 -0.066387 1.092815 1.379412 19 6 0 -0.073336 -0.350071 1.369236 20 1 0 0.823263 1.686795 1.611080 21 1 0 0.807558 -0.952046 1.615325 22 8 0 -1.917448 2.591603 2.156633 23 8 0 -1.943325 -1.842468 2.095370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423601 0.000000 3 C 2.497940 1.491551 0.000000 4 C 2.881344 2.519008 1.522270 0.000000 5 C 2.393683 2.695711 2.512202 1.492234 0.000000 6 C 1.371993 2.392635 2.885844 2.492947 1.425072 7 H 1.098924 2.190145 3.451778 3.965155 3.411664 8 H 2.187191 1.102211 2.210069 3.512448 3.790259 9 H 3.406778 2.145819 1.124514 2.182096 3.267466 10 H 3.856562 3.306621 2.181084 1.123580 2.152098 11 H 3.388996 3.788628 3.504230 2.211471 1.101780 12 H 2.164382 3.409968 3.972038 3.445455 2.192341 13 H 3.408340 3.245471 2.171840 1.125092 2.127625 14 H 2.967322 2.127160 1.125226 2.171513 3.276004 15 C 4.219004 3.735764 3.479336 2.989988 2.824964 16 O 4.579948 3.685232 3.374736 3.432418 3.722002 17 C 3.822664 2.804557 2.975666 3.555809 3.769592 18 C 2.643293 2.100000 2.804620 3.197301 2.883793 19 C 3.006024 2.879267 3.156531 2.816065 2.102092 20 H 2.726747 2.456544 3.565689 4.103755 3.615553 21 H 3.360814 3.635433 4.080076 3.570260 2.455819 22 O 4.574627 3.366888 3.527043 4.421769 4.850308 23 O 5.202376 4.807818 4.324999 3.510480 3.376767 6 7 8 9 10 6 C 0.000000 7 H 2.164601 0.000000 8 H 3.387541 2.514298 0.000000 9 H 3.834456 4.312624 2.503705 0.000000 10 H 3.416584 4.953739 4.199564 2.297059 0.000000 11 H 2.189979 4.325170 4.876459 4.152045 2.495046 12 H 1.099035 2.534466 4.322265 4.931738 4.316380 13 H 2.928809 4.402889 4.197178 2.923980 1.800607 14 H 3.461518 3.751623 2.577939 1.801060 2.888554 15 C 3.839755 5.166760 4.448318 3.287004 2.504489 16 O 4.593523 5.476849 4.100120 2.761151 2.904278 17 C 4.222127 4.555736 2.950502 2.438004 3.450307 18 C 2.993028 3.324209 2.523621 2.854524 3.462550 19 C 2.655010 3.851952 3.660327 3.354887 2.910908 20 H 3.315763 3.045969 2.575433 3.701751 4.504358 21 H 2.759617 4.041144 4.423406 4.409624 3.731488 22 O 5.207328 5.179999 3.123057 2.755298 4.306839 23 O 4.592319 6.189271 5.587476 4.122246 2.755226 11 12 13 14 15 11 H 0.000000 12 H 2.519724 0.000000 13 H 2.603678 3.712456 0.000000 14 H 4.230998 4.466990 2.267102 0.000000 15 C 2.985539 4.586781 4.028572 4.569827 0.000000 16 O 4.151199 5.496797 4.495052 4.413468 1.408833 17 C 4.485226 5.165265 4.644413 3.984591 2.285686 18 C 3.658168 3.831555 4.269679 3.849265 2.345777 19 C 2.518332 3.340046 3.862526 4.247081 1.486241 20 H 4.393792 3.979792 5.108273 4.487200 3.323058 21 H 2.551410 3.085399 4.492727 5.115346 2.232131 22 O 5.633306 6.184979 5.431653 4.336441 3.408648 23 O 3.156428 5.220916 4.367989 5.334606 1.221497 16 17 18 19 20 16 O 0.000000 17 C 1.409375 0.000000 18 C 2.363291 1.488613 0.000000 19 C 2.363697 2.349114 1.442939 0.000000 20 H 3.314070 2.236965 1.094513 2.238571 0.000000 21 H 3.306281 3.317524 2.236267 1.094946 2.638891 22 O 2.229330 1.220642 2.505367 3.560083 2.937311 23 O 2.232127 3.411035 3.556877 2.500275 4.510458 21 22 23 21 H 0.000000 22 O 4.502901 0.000000 23 O 2.930981 4.434569 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321090 0.744455 -0.650204 2 6 0 -1.312004 1.360773 0.142599 3 6 0 -0.966268 0.728139 1.448342 4 6 0 -1.035718 -0.792294 1.420633 5 6 0 -1.377372 -1.333234 0.072516 6 6 0 -2.352198 -0.626612 -0.689869 7 1 0 -2.965113 1.359539 -1.294051 8 1 0 -1.162950 2.450951 0.078072 9 1 0 0.058867 1.063466 1.766441 10 1 0 -0.063110 -1.230341 1.773590 11 1 0 -1.271556 -2.422483 -0.054992 12 1 0 -3.020897 -1.173188 -1.369555 13 1 0 -1.822969 -1.142359 2.144181 14 1 0 -1.682411 1.119000 2.223261 15 6 0 1.424517 -1.153427 -0.239745 16 8 0 2.101460 -0.023254 0.259520 17 6 0 1.458443 1.131980 -0.228643 18 6 0 0.290357 0.729435 -1.059005 19 6 0 0.273859 -0.713359 -1.071154 20 1 0 0.014785 1.339812 -1.924718 21 1 0 0.005525 -1.298869 -1.956637 22 8 0 1.949493 2.196047 0.112821 23 8 0 1.875880 -2.237876 0.095358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2284038 0.8682453 0.6663925 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 469.6384648228 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) = -0.541248669154E-01 A.U. after 14 cycles Convg = 0.4419D-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 0.000945064 -0.000778091 -0.000303547 2 6 0.002213153 -0.008395197 0.026855168 3 6 -0.001485723 0.001173764 -0.000328396 4 6 -0.000136546 -0.000012716 0.000729814 5 6 0.001609372 0.008319535 0.026704443 6 6 0.000357735 -0.000113016 0.000276730 7 1 0.000066322 -0.000092864 -0.000093844 8 1 -0.000060721 -0.000096323 0.000252562 9 1 -0.000427524 -0.000568201 -0.000178269 10 1 0.000017874 0.000288870 0.000687668 11 1 0.000122061 -0.000035264 -0.000020508 12 1 -0.000126383 0.000064181 0.000001127 13 1 0.000185824 -0.000093556 -0.000148816 14 1 0.000092071 -0.000091869 -0.000138502 15 6 -0.000991773 0.000570472 -0.000417158 16 8 -0.000124604 -0.000371176 -0.000103955 17 6 0.001170426 -0.003342045 -0.000087952 18 6 -0.003226003 0.009694037 -0.026328426 19 6 -0.000518523 -0.007665583 -0.026850817 20 1 -0.000058147 -0.000123703 0.000139801 21 1 0.000041555 0.000010669 -0.000444018 22 8 0.000184400 0.000767318 -0.000209672 23 8 0.000150092 0.000890760 0.000006567 ------------------------------------------------------------------- Cartesian Forces: Max 0.026855168 RMS 0.006791267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028730683 RMS 0.003571443 Search for a local minimum. Step number 14 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -8.61D-05 DEPred=-9.74D-05 R= 8.83D-01 SS= 1.41D+00 RLast= 1.46D-01 DXNew= 2.9506D+00 4.3694D-01 Trust test= 8.83D-01 RLast= 1.46D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00519 0.00880 0.01108 0.01604 0.01815 Eigenvalues --- 0.01940 0.02090 0.02211 0.02398 0.02422 Eigenvalues --- 0.02592 0.02857 0.03564 0.04041 0.04339 Eigenvalues --- 0.04750 0.05252 0.05903 0.07300 0.09012 Eigenvalues --- 0.09665 0.10316 0.11941 0.12247 0.12628 Eigenvalues --- 0.13922 0.14580 0.15537 0.15850 0.16697 Eigenvalues --- 0.17901 0.19798 0.21061 0.23026 0.24097 Eigenvalues --- 0.25393 0.28685 0.30154 0.30638 0.31049 Eigenvalues --- 0.31163 0.31450 0.32328 0.33378 0.33560 Eigenvalues --- 0.33655 0.33786 0.33984 0.34485 0.34936 Eigenvalues --- 0.35442 0.42760 0.45456 0.48806 0.50037 Eigenvalues --- 0.52998 0.61244 0.72540 0.99802 1.05471 Eigenvalues --- 1.177961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-8.61926243D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.77521 0.51737 -0.29258 Iteration 1 RMS(Cart)= 0.00364750 RMS(Int)= 0.00001609 Iteration 2 RMS(Cart)= 0.00001392 RMS(Int)= 0.00001300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001300 Iteration 1 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69022 0.00149 0.00033 0.00040 0.00073 2.69095 R2 2.59269 -0.00026 -0.00182 0.00318 0.00137 2.59406 R3 2.07667 0.00002 0.00006 0.00036 0.00042 2.07708 R4 2.81862 0.00145 -0.00058 0.00173 0.00115 2.81978 R5 2.08288 -0.00006 0.00008 -0.00027 -0.00019 2.08269 R6 3.96843 -0.02650 0.00000 0.00000 0.00000 3.96843 R7 2.87667 0.00023 0.00034 -0.00060 -0.00026 2.87641 R8 2.12502 -0.00059 -0.00013 0.00087 0.00075 2.12577 R9 2.12637 0.00007 0.00071 -0.00084 -0.00013 2.12624 R10 2.81991 0.00031 0.00012 -0.00022 -0.00011 2.81980 R11 2.12326 0.00026 0.00070 0.00003 0.00073 2.12399 R12 2.12612 0.00014 -0.00024 0.00042 0.00018 2.12630 R13 2.69300 -0.00028 0.00002 -0.00128 -0.00126 2.69174 R14 2.08206 0.00004 0.00006 -0.00009 -0.00003 2.08203 R15 3.97238 -0.02873 0.00000 0.00000 0.00000 3.97238 R16 2.07687 -0.00014 -0.00003 0.00029 0.00026 2.07713 R17 4.60716 -0.00162 0.00427 0.00131 0.00558 4.61274 R18 2.66231 -0.00100 -0.00036 -0.00069 -0.00104 2.66127 R19 2.80859 0.00063 0.00016 0.00218 0.00234 2.81093 R20 2.30829 -0.00085 -0.00034 -0.00073 -0.00107 2.30722 R21 2.66333 -0.00074 -0.00062 -0.00052 -0.00114 2.66220 R22 2.81307 -0.00163 -0.00156 -0.00090 -0.00247 2.81061 R23 2.30668 0.00055 -0.00031 0.00084 0.00052 2.30720 R24 2.72676 -0.00091 -0.00082 -0.00182 -0.00265 2.72411 R25 2.06833 -0.00008 -0.00028 0.00035 0.00007 2.06840 R26 2.06915 -0.00007 0.00019 -0.00022 -0.00003 2.06912 A1 2.05421 0.00009 0.00005 -0.00022 -0.00017 2.05404 A2 2.09367 0.00011 0.00033 0.00114 0.00146 2.09513 A3 2.12835 -0.00021 -0.00039 -0.00129 -0.00169 2.12665 A4 2.05805 0.00022 0.00067 0.00120 0.00185 2.05990 A5 2.08456 0.00003 0.00030 0.00141 0.00172 2.08627 A6 2.02575 -0.00022 0.00014 -0.00160 -0.00146 2.02429 A7 1.97918 -0.00125 -0.00079 -0.00205 -0.00287 1.97630 A8 1.90972 0.00070 0.00113 0.00227 0.00338 1.91310 A9 1.88392 0.00080 0.00079 0.00131 0.00212 1.88604 A10 1.92258 -0.00047 -0.00195 -0.00472 -0.00664 1.91594 A11 1.90757 0.00022 0.00106 0.00031 0.00136 1.90893 A12 1.85647 0.00010 -0.00014 0.00336 0.00321 1.85968 A13 1.97029 0.00084 0.00007 0.00276 0.00280 1.97310 A14 1.92217 -0.00049 0.00039 -0.00278 -0.00238 1.91979 A15 1.90814 -0.00011 -0.00019 0.00102 0.00084 1.90898 A16 1.91842 -0.00009 0.00031 -0.00118 -0.00085 1.91756 A17 1.88388 -0.00054 -0.00013 -0.00057 -0.00070 1.88318 A18 1.85707 0.00037 -0.00051 0.00070 0.00019 1.85726 A19 2.04900 0.00037 -0.00066 0.00246 0.00179 2.05079 A20 2.02745 -0.00006 -0.00008 -0.00081 -0.00088 2.02656 A21 2.08748 -0.00023 0.00006 -0.00029 -0.00022 2.08726 A22 2.05391 -0.00029 -0.00009 -0.00030 -0.00041 2.05350 A23 2.12782 0.00016 -0.00040 -0.00046 -0.00088 2.12694 A24 2.09493 0.00013 0.00031 0.00084 0.00113 2.09605 A25 1.87573 -0.00446 -0.00133 0.00011 -0.00118 1.87455 A26 1.90998 0.00047 0.00062 0.00130 0.00190 1.91188 A27 2.02353 -0.00058 -0.00045 -0.00102 -0.00150 2.02203 A28 2.34959 0.00011 -0.00007 -0.00023 -0.00033 2.34926 A29 1.89186 -0.00111 -0.00119 -0.00242 -0.00359 1.88827 A30 1.52622 -0.00025 -0.00176 0.00092 -0.00083 1.52539 A31 1.56921 -0.00167 0.00160 -0.00121 0.00039 1.56960 A32 1.59732 0.00120 0.00155 0.00012 0.00165 1.59897 A33 1.90663 0.00135 0.00115 0.00225 0.00341 1.91004 A34 2.01984 0.00028 -0.00035 0.00183 0.00147 2.02131 A35 2.35667 -0.00164 -0.00078 -0.00408 -0.00486 2.35180 A36 1.85882 -0.00033 -0.00001 -0.00033 -0.00035 1.85847 A37 2.08055 0.00006 0.00016 -0.00243 -0.00227 2.07828 A38 2.15086 0.00018 0.00015 0.00252 0.00268 2.15353 A39 1.85720 -0.00039 -0.00051 -0.00089 -0.00138 1.85582 A40 2.07577 0.00044 -0.00034 0.00101 0.00067 2.07644 A41 2.14635 0.00016 -0.00044 0.00337 0.00292 2.14927 D1 -0.67476 -0.00026 0.00089 -0.00088 0.00001 -0.67474 D2 2.98239 -0.00026 -0.00145 -0.00251 -0.00396 2.97843 D3 2.59080 -0.00020 0.00117 0.00249 0.00367 2.59447 D4 -0.03524 -0.00019 -0.00118 0.00087 -0.00030 -0.03554 D5 0.00698 -0.00013 -0.00233 0.00263 0.00030 0.00728 D6 -3.01205 -0.00004 0.00005 0.00171 0.00173 -3.01032 D7 3.02199 -0.00017 -0.00257 -0.00064 -0.00319 3.01880 D8 0.00296 -0.00008 -0.00020 -0.00155 -0.00176 0.00121 D9 0.61831 0.00030 -0.00029 0.00209 0.00179 0.62010 D10 2.77223 -0.00066 -0.00255 -0.00379 -0.00633 2.76591 D11 -1.49765 0.00026 -0.00168 0.00209 0.00042 -1.49722 D12 -3.02165 0.00037 0.00203 0.00450 0.00652 -3.01514 D13 -0.86773 -0.00060 -0.00023 -0.00138 -0.00160 -0.86933 D14 1.14558 0.00032 0.00064 0.00451 0.00515 1.15073 D15 0.04452 -0.00053 0.00062 -0.00501 -0.00439 0.04013 D16 2.19602 -0.00041 0.00137 -0.00664 -0.00527 2.19075 D17 -2.05263 -0.00031 0.00087 -0.00679 -0.00591 -2.05854 D18 -2.10233 -0.00020 0.00118 -0.00294 -0.00177 -2.10410 D19 0.04917 -0.00007 0.00193 -0.00456 -0.00265 0.04652 D20 2.08370 0.00002 0.00143 -0.00471 -0.00329 2.08042 D21 2.14713 -0.00018 0.00186 -0.00448 -0.00263 2.14451 D22 -1.98455 -0.00006 0.00260 -0.00610 -0.00350 -1.98805 D23 0.04999 0.00004 0.00211 -0.00625 -0.00415 0.04584 D24 -0.68784 0.00190 0.00522 0.00092 0.00620 -0.68163 D25 1.49916 0.00048 0.00365 -0.00336 0.00033 1.49949 D26 -2.71863 0.00056 0.00380 -0.00357 0.00026 -2.71837 D27 -0.68522 0.00011 -0.00149 0.00685 0.00536 -0.67986 D28 2.96261 0.00001 -0.00020 0.00429 0.00408 2.96669 D29 -2.83880 0.00021 -0.00228 0.00936 0.00708 -2.83172 D30 0.80903 0.00011 -0.00100 0.00680 0.00581 0.81483 D31 1.42579 0.00012 -0.00178 0.00947 0.00770 1.43348 D32 -1.20957 0.00002 -0.00049 0.00691 0.00642 -1.20315 D33 0.68805 -0.00004 0.00240 -0.00648 -0.00408 0.68396 D34 -2.57371 -0.00013 0.00007 -0.00568 -0.00563 -2.57934 D35 -2.97777 0.00012 0.00101 -0.00395 -0.00293 -2.98070 D36 0.04367 0.00003 -0.00131 -0.00314 -0.00448 0.03919 D37 -1.87217 0.00083 -0.00642 -0.00211 -0.00853 -1.88070 D38 0.03489 0.00227 -0.00533 0.00018 -0.00513 0.02976 D39 2.39185 0.00060 -0.00599 -0.00394 -0.00994 2.38191 D40 -0.01827 -0.00021 0.00223 -0.00321 -0.00097 -0.01924 D41 3.13484 -0.00016 -0.00104 -0.00689 -0.00793 3.12690 D42 0.00605 -0.00009 -0.00057 0.00132 0.00075 0.00680 D43 2.52292 0.00020 -0.00243 0.00715 0.00472 2.52764 D44 3.13310 -0.00017 0.00359 0.00596 0.00954 -3.14055 D45 -0.63322 0.00013 0.00172 0.01179 0.01352 -0.61970 D46 1.57679 -0.00148 -0.00198 0.00279 0.00082 1.57761 D47 0.02325 0.00046 -0.00300 0.00387 0.00087 0.02412 D48 -3.12763 -0.00028 -0.00109 0.00329 0.00220 -3.12542 D49 -1.54230 0.00036 0.00393 -0.00355 0.00036 -1.54194 D50 2.20780 0.00042 0.00346 -0.00429 -0.00083 2.20697 D51 -0.01927 -0.00052 0.00261 -0.00304 -0.00044 -0.01972 D52 -2.55236 -0.00045 0.00214 -0.00378 -0.00163 -2.55399 D53 3.13415 0.00040 0.00018 -0.00237 -0.00220 3.13196 D54 0.60107 0.00046 -0.00029 -0.00310 -0.00339 0.59768 D55 0.00782 0.00036 -0.00121 0.00101 -0.00020 0.00762 D56 -2.47749 -0.00007 0.00070 -0.00397 -0.00327 -2.48076 D57 2.51023 0.00022 -0.00074 -0.00044 -0.00118 2.50905 D58 0.02492 -0.00020 0.00117 -0.00542 -0.00425 0.02067 Item Value Threshold Converged? Maximum Force 0.001816 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.015498 0.001800 NO RMS Displacement 0.003650 0.001200 NO Predicted change in Energy=-3.560412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986968 1.093718 -1.043770 2 6 0 -0.212969 1.730968 -0.617380 3 6 0 -1.512981 1.124145 -1.027599 4 6 0 -1.478517 -0.396981 -1.070820 5 6 0 -0.166969 -0.964107 -0.640936 6 6 0 1.012295 -0.278742 -1.051480 7 1 0 1.888900 1.691542 -1.236749 8 1 0 -0.219891 2.820368 -0.450620 9 1 0 -2.326371 1.466746 -0.330146 10 1 0 -2.303815 -0.818354 -0.434717 11 1 0 -0.136992 -2.054793 -0.487992 12 1 0 1.935729 -0.840966 -1.249846 13 1 0 -1.677958 -0.745187 -2.122022 14 1 0 -1.776791 1.520629 -2.047003 15 6 0 -1.399405 -0.766571 1.895331 16 8 0 -2.164194 0.375406 2.202328 17 6 0 -1.385057 1.515020 1.921489 18 6 0 -0.067054 1.091729 1.377635 19 6 0 -0.072790 -0.349759 1.367172 20 1 0 0.820545 1.688882 1.609200 21 1 0 0.807916 -0.953690 1.609037 22 8 0 -1.912628 2.590749 2.156269 23 8 0 -1.940122 -1.841248 2.103571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423989 0.000000 3 C 2.500186 1.492161 0.000000 4 C 2.881237 2.517020 1.522130 0.000000 5 C 2.393426 2.695571 2.514370 1.492176 0.000000 6 C 1.372716 2.393460 2.888889 2.493691 1.424407 7 H 1.099144 2.191581 3.455210 3.965975 3.410875 8 H 2.188528 1.102111 2.209561 3.510004 3.789627 9 H 3.409783 2.149136 1.124909 2.177369 3.266291 10 H 3.854376 3.302128 2.179502 1.123966 2.151716 11 H 3.388997 3.788734 3.505734 2.210818 1.101765 12 H 2.164629 3.410537 3.975507 3.447643 2.192549 13 H 3.412628 3.246766 2.172414 1.125189 2.127118 14 H 2.971042 2.129227 1.125158 2.172356 3.277570 15 C 4.218265 3.736180 3.482990 2.990135 2.826759 16 O 4.580714 3.687218 3.378922 3.432235 3.723889 17 C 3.820570 2.804688 2.977627 3.552239 3.767736 18 C 2.640865 2.100000 2.806583 3.194279 2.882894 19 C 3.003224 2.878806 3.159347 2.814624 2.102092 20 H 2.723998 2.455113 3.566087 4.101100 3.616165 21 H 3.355790 3.634079 4.081153 3.566418 2.452119 22 O 4.570449 3.364698 3.528124 4.419173 4.848576 23 O 5.204578 4.811170 4.333616 3.517918 3.383159 6 7 8 9 10 6 C 0.000000 7 H 2.164436 0.000000 8 H 3.388775 2.517786 0.000000 9 H 3.835850 4.317519 2.506804 0.000000 10 H 3.415869 4.951939 4.193244 2.287603 0.000000 11 H 2.189232 4.324339 4.876009 4.149643 2.495344 12 H 1.099170 2.532975 4.323289 4.933242 4.317254 13 H 2.932762 4.409517 4.199134 2.919573 1.801124 14 H 3.465228 3.758060 2.581027 1.803480 2.889301 15 C 3.839006 5.163835 4.445320 3.286292 2.499953 16 O 4.594046 5.476042 4.098327 2.762381 2.898028 17 C 4.219411 4.552408 2.947617 2.440955 3.440997 18 C 2.990616 3.319719 2.520728 2.856863 3.454872 19 C 2.651854 3.846498 3.657283 3.355475 2.905833 20 H 3.314745 3.039871 2.570141 3.703173 4.497272 21 H 2.752395 4.032900 4.420644 4.409387 3.725335 22 O 5.203730 5.174240 3.116722 2.759860 4.299794 23 O 4.594838 6.188680 5.586927 4.124924 2.760705 11 12 13 14 15 11 H 0.000000 12 H 2.519915 0.000000 13 H 2.599943 3.718683 0.000000 14 H 4.231206 4.471621 2.269211 0.000000 15 C 2.988884 4.584843 4.027055 4.573368 0.000000 16 O 4.153701 5.496038 4.493568 4.417967 1.408283 17 C 4.484064 5.160974 4.641585 3.987783 2.281786 18 C 3.658696 3.827546 4.268123 3.851663 2.344450 19 C 2.520495 3.335298 3.861011 4.249537 1.487478 20 H 4.396612 3.977174 5.107762 4.488016 3.322544 21 H 2.550061 3.075367 4.488190 5.115623 2.233662 22 O 5.632589 6.179655 5.430223 4.339483 3.406330 23 O 3.164344 5.221895 4.373296 5.343797 1.220930 16 17 18 19 20 16 O 0.000000 17 C 1.408774 0.000000 18 C 2.364579 1.487308 0.000000 19 C 2.365866 2.346639 1.441538 0.000000 20 H 3.314466 2.234375 1.094552 2.238902 0.000000 21 H 3.309370 3.316819 2.236707 1.094931 2.642602 22 O 2.230056 1.220920 2.501894 3.557284 2.929656 23 O 2.230139 3.406727 3.554958 2.500750 4.508603 21 22 23 21 H 0.000000 22 O 4.501541 0.000000 23 O 2.929852 4.432396 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321301 0.738785 -0.653810 2 6 0 -1.315735 1.358319 0.141651 3 6 0 -0.970958 0.729811 1.450335 4 6 0 -1.034822 -0.790706 1.421559 5 6 0 -1.376026 -1.335754 0.075048 6 6 0 -2.349399 -0.633122 -0.691626 7 1 0 -2.963063 1.350174 -1.303780 8 1 0 -1.164727 2.447978 0.074646 9 1 0 0.055298 1.061660 1.769855 10 1 0 -0.058521 -1.223108 1.772509 11 1 0 -1.269193 -2.425360 -0.048371 12 1 0 -3.014005 -1.181308 -1.374243 13 1 0 -1.818587 -1.145219 2.146876 14 1 0 -1.689076 1.118973 2.224183 15 6 0 1.427348 -1.149956 -0.236621 16 8 0 2.102340 -0.019258 0.262546 17 6 0 1.455153 1.131646 -0.228587 18 6 0 0.288455 0.727548 -1.057808 19 6 0 0.274233 -0.713877 -1.068938 20 1 0 0.013125 1.339334 -1.922652 21 1 0 0.004255 -1.303096 -1.951438 22 8 0 1.941909 2.199628 0.107760 23 8 0 1.886103 -2.232392 0.092844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2289189 0.8678692 0.6665243 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 469.6599341469 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) = -0.541520037330E-01 A.U. after 13 cycles Convg = 0.3515D-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 0.000365907 -0.000884636 -0.000087690 2 6 0.002201936 -0.008437001 0.026241812 3 6 -0.000776831 0.000544913 0.000289559 4 6 -0.000441927 -0.000591299 0.000414714 5 6 0.001437780 0.008285042 0.026347142 6 6 0.000385938 0.000615783 0.000044176 7 1 -0.000212991 -0.000043874 -0.000113022 8 1 0.000109511 -0.000003658 0.000061949 9 1 -0.000026130 0.000080749 -0.000453574 10 1 0.000129618 0.000168120 0.000489696 11 1 0.000119386 -0.000055683 0.000091799 12 1 -0.000258490 0.000073759 -0.000007623 13 1 0.000165122 -0.000015438 -0.000107312 14 1 0.000170302 -0.000033633 0.000092023 15 6 0.000253393 0.000270905 -0.000101205 16 8 0.000357875 0.000108645 -0.000455227 17 6 0.000169589 -0.001077169 0.000285547 18 6 -0.002488695 0.009794846 -0.026107858 19 6 -0.001277656 -0.008655974 -0.026463099 20 1 0.000108603 -0.000238625 0.000079008 21 1 -0.000042759 0.000073875 -0.000224538 22 8 -0.000096982 0.000488315 -0.000150257 23 8 -0.000352499 -0.000467963 -0.000166020 ------------------------------------------------------------------- Cartesian Forces: Max 0.026463099 RMS 0.006699120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028252974 RMS 0.003475185 Search for a local minimum. Step number 15 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -2.71D-05 DEPred=-3.56D-05 R= 7.62D-01 SS= 1.41D+00 RLast= 3.90D-02 DXNew= 2.9506D+00 1.1698D-01 Trust test= 7.62D-01 RLast= 3.90D-02 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00371 0.00976 0.01470 0.01627 0.01902 Eigenvalues --- 0.02058 0.02092 0.02215 0.02412 0.02440 Eigenvalues --- 0.02617 0.02832 0.03780 0.04061 0.04324 Eigenvalues --- 0.04809 0.05258 0.05832 0.07227 0.08966 Eigenvalues --- 0.09704 0.10672 0.11960 0.12287 0.13441 Eigenvalues --- 0.14000 0.14953 0.15524 0.15876 0.16630 Eigenvalues --- 0.17675 0.19716 0.21151 0.23110 0.24697 Eigenvalues --- 0.26070 0.29569 0.30126 0.30717 0.31041 Eigenvalues --- 0.31185 0.31530 0.32351 0.33324 0.33549 Eigenvalues --- 0.33638 0.33745 0.33862 0.34558 0.34949 Eigenvalues --- 0.36121 0.43676 0.45397 0.48906 0.50989 Eigenvalues --- 0.53730 0.62841 0.70395 1.00934 1.06054 Eigenvalues --- 1.091691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-6.05803660D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98043 0.10395 -0.13079 0.04641 Iteration 1 RMS(Cart)= 0.00532809 RMS(Int)= 0.00001761 Iteration 2 RMS(Cart)= 0.00002961 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69095 0.00045 -0.00032 -0.00041 -0.00073 2.69022 R2 2.59406 -0.00078 0.00053 -0.00149 -0.00096 2.59310 R3 2.07708 -0.00018 0.00001 -0.00030 -0.00029 2.07679 R4 2.81978 0.00087 0.00000 0.00141 0.00141 2.82119 R5 2.08269 0.00001 -0.00001 -0.00012 -0.00013 2.08256 R6 3.96843 -0.02581 0.00000 0.00000 0.00000 3.96843 R7 2.87641 0.00055 -0.00017 0.00120 0.00103 2.87744 R8 2.12577 -0.00091 -0.00003 0.00019 0.00016 2.12593 R9 2.12624 -0.00014 -0.00015 -0.00023 -0.00038 2.12586 R10 2.81980 0.00012 -0.00007 0.00075 0.00068 2.82048 R11 2.12399 0.00012 -0.00007 -0.00003 -0.00010 2.12389 R12 2.12630 0.00008 0.00004 0.00017 0.00021 2.12651 R13 2.69174 -0.00015 -0.00010 -0.00082 -0.00092 2.69082 R14 2.08203 0.00007 -0.00002 0.00014 0.00012 2.08216 R15 3.97238 -0.02825 0.00000 0.00000 0.00000 3.97238 R16 2.07713 -0.00025 0.00008 -0.00035 -0.00027 2.07686 R17 4.61274 -0.00176 0.00125 0.00168 0.00292 4.61566 R18 2.66127 0.00007 0.00012 -0.00028 -0.00016 2.66111 R19 2.81093 0.00000 -0.00005 -0.00082 -0.00087 2.81006 R20 2.30722 0.00054 0.00007 0.00025 0.00032 2.30755 R21 2.66220 -0.00028 0.00014 -0.00068 -0.00054 2.66166 R22 2.81061 -0.00047 0.00065 -0.00045 0.00020 2.81081 R23 2.30720 0.00044 -0.00004 -0.00001 -0.00005 2.30716 R24 2.72411 0.00042 -0.00004 -0.00015 -0.00018 2.72393 R25 2.06840 -0.00003 0.00007 0.00004 0.00011 2.06851 R26 2.06912 -0.00012 -0.00005 -0.00032 -0.00037 2.06874 A1 2.05404 0.00028 -0.00007 0.00017 0.00010 2.05414 A2 2.09513 -0.00018 0.00013 0.00049 0.00062 2.09575 A3 2.12665 -0.00010 -0.00010 -0.00048 -0.00058 2.12608 A4 2.05990 0.00000 -0.00029 -0.00025 -0.00054 2.05936 A5 2.08627 -0.00012 0.00012 0.00023 0.00036 2.08663 A6 2.02429 0.00003 -0.00014 -0.00012 -0.00025 2.02404 A7 1.97630 -0.00076 0.00040 -0.00094 -0.00055 1.97576 A8 1.91310 0.00018 -0.00052 -0.00208 -0.00259 1.91050 A9 1.88604 0.00059 -0.00032 -0.00035 -0.00066 1.88537 A10 1.91594 -0.00001 0.00073 0.00089 0.00162 1.91756 A11 1.90893 0.00007 -0.00034 0.00033 -0.00001 1.90893 A12 1.85968 -0.00002 -0.00001 0.00235 0.00234 1.86201 A13 1.97310 0.00031 -0.00008 -0.00022 -0.00032 1.97278 A14 1.91979 -0.00016 0.00013 -0.00005 0.00008 1.91987 A15 1.90898 -0.00008 0.00007 0.00009 0.00017 1.90915 A16 1.91756 -0.00001 -0.00007 -0.00054 -0.00062 1.91695 A17 1.88318 -0.00031 0.00016 -0.00016 0.00001 1.88319 A18 1.85726 0.00025 -0.00022 0.00096 0.00074 1.85800 A19 2.05079 0.00017 0.00025 0.00176 0.00200 2.05279 A20 2.02656 -0.00001 -0.00019 -0.00027 -0.00046 2.02611 A21 2.08726 -0.00011 0.00010 -0.00062 -0.00052 2.08673 A22 2.05350 -0.00012 0.00017 0.00011 0.00027 2.05377 A23 2.12694 0.00011 -0.00023 -0.00038 -0.00060 2.12634 A24 2.09605 0.00000 0.00004 0.00009 0.00014 2.09620 A25 1.87455 -0.00438 -0.00047 -0.00086 -0.00136 1.87319 A26 1.91188 -0.00017 -0.00020 -0.00043 -0.00063 1.91126 A27 2.02203 0.00007 0.00026 0.00036 0.00062 2.02265 A28 2.34926 0.00010 -0.00007 0.00006 -0.00001 2.34925 A29 1.88827 -0.00003 0.00040 0.00025 0.00065 1.88892 A30 1.52539 -0.00017 0.00087 0.00406 0.00493 1.53033 A31 1.56960 -0.00168 -0.00036 0.00030 -0.00006 1.56954 A32 1.59897 0.00110 -0.00071 -0.00250 -0.00321 1.59576 A33 1.91004 0.00037 -0.00047 0.00009 -0.00039 1.90965 A34 2.02131 0.00040 0.00009 0.00061 0.00071 2.02201 A35 2.35180 -0.00078 0.00038 -0.00069 -0.00031 2.35149 A36 1.85847 -0.00028 0.00009 -0.00044 -0.00035 1.85812 A37 2.07828 0.00021 -0.00042 -0.00129 -0.00171 2.07658 A38 2.15353 -0.00001 0.00032 -0.00028 0.00004 2.15357 A39 1.85582 0.00010 0.00017 0.00048 0.00065 1.85646 A40 2.07644 0.00015 -0.00021 0.00059 0.00037 2.07681 A41 2.14927 -0.00002 0.00039 0.00064 0.00103 2.15030 D1 -0.67474 -0.00026 -0.00006 -0.00047 -0.00052 -0.67526 D2 2.97843 -0.00009 0.00061 -0.00014 0.00047 2.97891 D3 2.59447 -0.00028 0.00019 -0.00192 -0.00173 2.59274 D4 -0.03554 -0.00011 0.00086 -0.00160 -0.00074 -0.03628 D5 0.00728 -0.00011 0.00021 -0.00205 -0.00185 0.00543 D6 -3.01032 0.00000 0.00029 -0.00047 -0.00018 -3.01049 D7 3.01880 -0.00010 -0.00003 -0.00049 -0.00052 3.01828 D8 0.00121 0.00002 0.00006 0.00109 0.00115 0.00236 D9 0.62010 0.00033 0.00072 0.00570 0.00643 0.62653 D10 2.76591 -0.00009 0.00157 0.00465 0.00622 2.77213 D11 -1.49722 0.00031 0.00111 0.00614 0.00725 -1.48997 D12 -3.01514 0.00012 0.00015 0.00549 0.00565 -3.00949 D13 -0.86933 -0.00030 0.00100 0.00444 0.00544 -0.86389 D14 1.15073 0.00011 0.00054 0.00593 0.00647 1.15720 D15 0.04013 -0.00048 -0.00119 -0.00828 -0.00947 0.03065 D16 2.19075 -0.00039 -0.00125 -0.00919 -0.01044 2.18031 D17 -2.05854 -0.00023 -0.00140 -0.00800 -0.00940 -2.06794 D18 -2.10410 -0.00017 -0.00136 -0.00558 -0.00693 -2.11103 D19 0.04652 -0.00008 -0.00141 -0.00649 -0.00790 0.03862 D20 2.08042 0.00008 -0.00156 -0.00530 -0.00686 2.07356 D21 2.14451 -0.00018 -0.00157 -0.00912 -0.01068 2.13382 D22 -1.98805 -0.00009 -0.00162 -0.01003 -0.01165 -1.99971 D23 0.04584 0.00007 -0.00177 -0.00884 -0.01061 0.03523 D24 -0.68163 0.00149 -0.00218 -0.00661 -0.00878 -0.69042 D25 1.49949 0.00064 -0.00152 -0.00862 -0.01015 1.48935 D26 -2.71837 0.00070 -0.00154 -0.00642 -0.00795 -2.72633 D27 -0.67986 0.00017 0.00125 0.00618 0.00743 -0.67243 D28 2.96669 0.00010 0.00091 0.00467 0.00559 2.97227 D29 -2.83172 0.00017 0.00120 0.00681 0.00802 -2.82370 D30 0.81483 0.00009 0.00086 0.00530 0.00617 0.82100 D31 1.43348 0.00005 0.00141 0.00604 0.00745 1.44094 D32 -1.20315 -0.00002 0.00107 0.00454 0.00560 -1.19755 D33 0.68396 0.00011 -0.00067 -0.00040 -0.00107 0.68290 D34 -2.57934 0.00001 -0.00077 -0.00199 -0.00276 -2.58210 D35 -2.98070 0.00022 -0.00040 0.00131 0.00090 -2.97979 D36 0.03919 0.00012 -0.00051 -0.00028 -0.00079 0.03840 D37 -1.88070 0.00111 0.00262 0.00939 0.01202 -1.86868 D38 0.02976 0.00157 0.00216 0.00939 0.01155 0.04131 D39 2.38191 0.00075 0.00250 0.00865 0.01115 2.39306 D40 -0.01924 -0.00029 -0.00084 -0.00113 -0.00197 -0.02122 D41 3.12690 -0.00002 -0.00041 0.00085 0.00044 3.12734 D42 0.00680 -0.00005 0.00040 0.00012 0.00052 0.00732 D43 2.52764 0.00025 0.00103 0.00262 0.00364 2.53129 D44 -3.14055 -0.00039 -0.00015 -0.00238 -0.00253 3.14011 D45 -0.61970 -0.00009 0.00048 0.00012 0.00059 -0.61911 D46 1.57761 -0.00134 0.00090 0.00345 0.00434 1.58195 D47 0.02412 0.00053 0.00095 0.00169 0.00264 0.02676 D48 -3.12542 -0.00022 0.00053 0.00260 0.00313 -3.12229 D49 -1.54194 0.00024 -0.00150 -0.00601 -0.00750 -1.54944 D50 2.20697 0.00038 -0.00163 -0.00321 -0.00484 2.20213 D51 -0.01972 -0.00055 -0.00069 -0.00160 -0.00229 -0.02200 D52 -2.55399 -0.00040 -0.00082 0.00120 0.00038 -2.55361 D53 3.13196 0.00039 -0.00015 -0.00276 -0.00291 3.12904 D54 0.59768 0.00054 -0.00028 0.00004 -0.00025 0.59743 D55 0.00762 0.00035 0.00017 0.00087 0.00104 0.00866 D56 -2.48076 -0.00005 -0.00021 -0.00173 -0.00195 -2.48271 D57 2.50905 0.00028 -0.00002 -0.00253 -0.00254 2.50651 D58 0.02067 -0.00011 -0.00040 -0.00513 -0.00553 0.01513 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.024031 0.001800 NO RMS Displacement 0.005342 0.001200 NO Predicted change in Energy=-1.517599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988124 1.092934 -1.043994 2 6 0 -0.210621 1.731857 -0.618043 3 6 0 -1.511707 1.126847 -1.030255 4 6 0 -1.481076 -0.395102 -1.065830 5 6 0 -0.167896 -0.962837 -0.640513 6 6 0 1.011288 -0.279055 -1.052236 7 1 0 1.891035 1.688802 -1.237577 8 1 0 -0.216301 2.821187 -0.451235 9 1 0 -2.324595 1.476775 -0.335724 10 1 0 -2.302937 -0.811288 -0.422001 11 1 0 -0.138352 -2.053578 -0.487414 12 1 0 1.934104 -0.842011 -1.250603 13 1 0 -1.687409 -0.748454 -2.114101 14 1 0 -1.769488 1.518912 -2.052684 15 6 0 -1.396382 -0.770153 1.893756 16 8 0 -2.165088 0.369791 2.198132 17 6 0 -1.388818 1.511706 1.920138 18 6 0 -0.069109 1.092235 1.377165 19 6 0 -0.070777 -0.349173 1.367665 20 1 0 0.815883 1.692088 1.611975 21 1 0 0.811226 -0.951276 1.608461 22 8 0 -1.918615 2.586015 2.156273 23 8 0 -1.934641 -1.846719 2.099596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423603 0.000000 3 C 2.500098 1.492910 0.000000 4 C 2.882997 2.517643 1.522673 0.000000 5 C 2.392775 2.695126 2.514857 1.492535 0.000000 6 C 1.372209 2.392771 2.888346 2.495101 1.423920 7 H 1.098991 2.191491 3.455058 3.967780 3.409819 8 H 2.188347 1.102042 2.210006 3.510256 3.789064 9 H 3.409265 2.147943 1.124994 2.179106 3.270467 10 H 3.852793 3.299061 2.179997 1.123914 2.151538 11 H 3.388106 3.788378 3.506548 2.210885 1.101830 12 H 2.163695 3.409512 3.974741 3.449249 2.192079 13 H 3.419695 3.251313 2.173097 1.125301 2.127521 14 H 2.967041 2.129226 1.124956 2.172673 3.273897 15 C 4.217503 3.738344 3.487370 2.984458 2.822910 16 O 4.580072 3.688632 3.379722 3.421459 3.717872 17 C 3.822473 2.806952 2.977924 3.544070 3.764431 18 C 2.641923 2.100000 2.806770 3.189679 2.881684 19 C 3.002839 2.879806 3.163058 2.812997 2.102092 20 H 2.728155 2.455255 3.566308 4.099150 3.618031 21 H 3.353447 3.633277 4.083802 3.565924 2.452896 22 O 4.573853 3.368035 3.528272 4.411400 4.845758 23 O 5.202526 4.812902 4.337849 3.511814 3.377993 6 7 8 9 10 6 C 0.000000 7 H 2.163508 0.000000 8 H 3.388167 2.518232 0.000000 9 H 3.837244 4.316229 2.503136 0.000000 10 H 3.415341 4.950253 4.189245 2.289791 0.000000 11 H 2.188522 4.322796 4.875522 4.155245 2.496596 12 H 1.099026 2.531213 4.322297 4.934601 4.317411 13 H 2.937832 4.417440 4.203763 2.918952 1.801673 14 H 3.459233 3.754023 2.583205 1.804957 2.893704 15 C 3.836263 5.163217 4.448515 3.298612 2.487220 16 O 4.590779 5.476861 4.101981 2.769707 2.877333 17 C 4.219282 4.556310 2.951770 2.442500 3.423087 18 C 2.991602 3.321887 2.520712 2.858160 3.442439 19 C 2.651735 3.845690 3.657972 3.363825 2.898101 20 H 3.319881 3.045638 2.568483 3.701688 4.486757 21 H 2.751584 4.029384 4.419235 4.416861 3.720267 22 O 5.204563 5.180409 3.122863 2.757767 4.282156 23 O 4.590220 6.186472 5.590060 4.138654 2.750675 11 12 13 14 15 11 H 0.000000 12 H 2.519013 0.000000 13 H 2.597891 3.724210 0.000000 14 H 4.227689 4.464738 2.269682 0.000000 15 C 2.983251 4.580861 4.018468 4.577489 0.000000 16 O 4.146388 5.492323 4.480402 4.421132 1.408200 17 C 4.480091 5.160949 4.633850 3.991024 2.282024 18 C 3.657539 3.828751 4.265674 3.851909 2.344570 19 C 2.520095 3.334331 3.859485 4.251370 1.487019 20 H 4.398638 3.983269 5.109439 4.488191 3.322070 21 H 2.551364 3.073604 4.487960 5.115261 2.233323 22 O 5.628875 6.180745 5.422936 4.344682 3.406685 23 O 3.156274 5.215406 4.361486 5.347539 1.221101 16 17 18 19 20 16 O 0.000000 17 C 1.408490 0.000000 18 C 2.364114 1.487416 0.000000 19 C 2.364894 2.346344 1.441441 0.000000 20 H 3.313342 2.233430 1.094610 2.238884 0.000000 21 H 3.309286 3.317170 2.237057 1.094733 2.643371 22 O 2.230280 1.220895 2.501811 3.556928 2.927942 23 O 2.230635 3.407219 3.555217 2.500472 4.508471 21 22 23 21 H 0.000000 22 O 4.501617 0.000000 23 O 2.929645 4.433125 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324025 0.731605 -0.655020 2 6 0 -1.320443 1.357327 0.137408 3 6 0 -0.974081 0.734617 1.449294 4 6 0 -1.025498 -0.786966 1.423308 5 6 0 -1.371094 -1.336699 0.079426 6 6 0 -2.347868 -0.640013 -0.687444 7 1 0 -2.968939 1.337832 -1.306445 8 1 0 -1.172951 2.447158 0.066623 9 1 0 0.048851 1.077214 1.768429 10 1 0 -0.043090 -1.210730 1.767517 11 1 0 -1.261160 -2.426373 -0.041214 12 1 0 -3.011264 -1.192285 -1.367709 13 1 0 -1.801606 -1.147017 2.154282 14 1 0 -1.698386 1.119386 2.219269 15 6 0 1.427717 -1.149154 -0.237277 16 8 0 2.100037 -0.017613 0.263349 17 6 0 1.453404 1.132710 -0.229059 18 6 0 0.286942 0.727455 -1.058240 19 6 0 0.275103 -0.713890 -1.069893 20 1 0 0.013470 1.339150 -1.923811 21 1 0 0.004361 -1.304062 -1.951276 22 8 0 1.939977 2.201309 0.105499 23 8 0 1.886207 -2.231474 0.093567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2287998 0.8685436 0.6668665 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 469.7145560197 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) = -0.541747740464E-01 A.U. after 12 cycles Convg = 0.7096D-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 0.000530448 -0.000359904 -0.000230823 2 6 0.001504436 -0.008497645 0.026187075 3 6 -0.000168602 0.000451359 0.000671085 4 6 -0.000089055 -0.000212397 0.000320386 5 6 0.000955472 0.007956422 0.026371970 6 6 0.000553922 0.000182058 0.000037736 7 1 -0.000120298 0.000092418 -0.000092776 8 1 0.000111753 0.000021192 0.000065258 9 1 -0.000125671 -0.000141428 -0.000676556 10 1 0.000039429 0.000163315 0.000366129 11 1 0.000074862 -0.000067373 0.000066109 12 1 -0.000167546 -0.000054732 -0.000074933 13 1 0.000148263 0.000056943 0.000016097 14 1 0.000034771 -0.000003838 0.000107061 15 6 -0.000012027 0.000026463 -0.000118057 16 8 -0.000109941 -0.000007691 -0.000113338 17 6 0.000339783 -0.001034391 0.000062753 18 6 -0.002260016 0.009902666 -0.025843902 19 6 -0.001076287 -0.008631998 -0.026648000 20 1 0.000173037 -0.000275268 -0.000030048 21 1 0.000081743 0.000070399 -0.000198712 22 8 -0.000186258 0.000465472 -0.000149924 23 8 -0.000232217 -0.000102041 -0.000094592 ------------------------------------------------------------------- Cartesian Forces: Max 0.026648000 RMS 0.006682195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028065962 RMS 0.003468508 Search for a local minimum. Step number 16 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -2.28D-05 DEPred=-1.52D-05 R= 1.50D+00 SS= 1.41D+00 RLast= 4.76D-02 DXNew= 2.9506D+00 1.4266D-01 Trust test= 1.50D+00 RLast= 4.76D-02 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00275 0.01012 0.01488 0.01639 0.01896 Eigenvalues --- 0.02003 0.02149 0.02222 0.02364 0.02430 Eigenvalues --- 0.02659 0.02862 0.03702 0.04063 0.04363 Eigenvalues --- 0.04900 0.05343 0.05799 0.07140 0.08816 Eigenvalues --- 0.09713 0.10663 0.12030 0.12677 0.13497 Eigenvalues --- 0.13995 0.14729 0.15719 0.16032 0.16322 Eigenvalues --- 0.17300 0.19830 0.21158 0.23390 0.24662 Eigenvalues --- 0.26073 0.28589 0.29987 0.30764 0.31054 Eigenvalues --- 0.31241 0.31883 0.32564 0.33445 0.33534 Eigenvalues --- 0.33676 0.33774 0.34344 0.34706 0.35024 Eigenvalues --- 0.36129 0.42458 0.45705 0.49394 0.50787 Eigenvalues --- 0.55025 0.61059 0.68339 0.91631 1.02766 Eigenvalues --- 1.085491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.97493715D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.99783 -0.71080 -0.22925 -0.19667 0.13889 Iteration 1 RMS(Cart)= 0.00984865 RMS(Int)= 0.00005482 Iteration 2 RMS(Cart)= 0.00010553 RMS(Int)= 0.00001500 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001500 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69022 0.00072 -0.00042 0.00027 -0.00014 2.69008 R2 2.59310 -0.00003 0.00004 -0.00036 -0.00032 2.59278 R3 2.07679 -0.00003 -0.00022 0.00007 -0.00015 2.07664 R4 2.82119 0.00044 0.00208 -0.00065 0.00143 2.82262 R5 2.08256 0.00003 -0.00022 0.00008 -0.00014 2.08242 R6 3.96843 -0.02594 0.00000 0.00000 0.00000 3.96842 R7 2.87744 0.00020 0.00090 -0.00056 0.00033 2.87777 R8 2.12593 -0.00102 0.00047 -0.00187 -0.00141 2.12452 R9 2.12586 -0.00011 -0.00072 -0.00008 -0.00080 2.12506 R10 2.82048 -0.00010 0.00064 -0.00052 0.00012 2.82061 R11 2.12389 0.00012 -0.00028 0.00058 0.00030 2.12419 R12 2.12651 -0.00006 0.00037 -0.00058 -0.00021 2.12630 R13 2.69082 0.00020 -0.00116 0.00049 -0.00067 2.69015 R14 2.08216 0.00008 0.00010 0.00025 0.00035 2.08250 R15 3.97238 -0.02807 0.00000 0.00000 0.00000 3.97238 R16 2.07686 -0.00010 -0.00026 0.00005 -0.00021 2.07665 R17 4.61566 -0.00163 0.00044 0.01103 0.01146 4.62712 R18 2.66111 0.00013 -0.00033 0.00045 0.00013 2.66124 R19 2.81006 0.00037 -0.00029 0.00062 0.00034 2.81039 R20 2.30755 0.00018 0.00018 0.00009 0.00026 2.30781 R21 2.66166 -0.00007 -0.00059 -0.00013 -0.00072 2.66094 R22 2.81081 -0.00028 -0.00012 0.00050 0.00039 2.81120 R23 2.30716 0.00046 0.00033 -0.00012 0.00020 2.30736 R24 2.72393 0.00044 -0.00034 0.00060 0.00028 2.72420 R25 2.06851 -0.00002 0.00023 -0.00007 0.00016 2.06867 R26 2.06874 -0.00002 -0.00045 -0.00001 -0.00046 2.06829 A1 2.05414 0.00014 0.00009 -0.00025 -0.00017 2.05397 A2 2.09575 -0.00018 0.00067 0.00008 0.00075 2.09650 A3 2.12608 0.00004 -0.00068 0.00052 -0.00016 2.12592 A4 2.05936 -0.00003 -0.00018 -0.00063 -0.00084 2.05852 A5 2.08663 -0.00012 0.00050 -0.00003 0.00048 2.08711 A6 2.02404 0.00006 -0.00059 0.00036 -0.00022 2.02382 A7 1.97576 -0.00056 -0.00122 0.00006 -0.00119 1.97457 A8 1.91050 0.00021 -0.00188 0.00249 0.00063 1.91113 A9 1.88537 0.00056 -0.00028 -0.00119 -0.00147 1.88390 A10 1.91756 -0.00016 0.00034 -0.00024 0.00009 1.91766 A11 1.90893 0.00001 0.00002 -0.00037 -0.00033 1.90860 A12 1.86201 -0.00002 0.00329 -0.00083 0.00247 1.86448 A13 1.97278 0.00053 0.00047 0.00035 0.00077 1.97355 A14 1.91987 -0.00026 -0.00093 0.00014 -0.00078 1.91910 A15 1.90915 -0.00015 0.00044 -0.00106 -0.00062 1.90853 A16 1.91695 -0.00006 -0.00097 0.00064 -0.00031 1.91663 A17 1.88319 -0.00031 -0.00026 -0.00067 -0.00091 1.88228 A18 1.85800 0.00023 0.00133 0.00060 0.00192 1.85993 A19 2.05279 0.00001 0.00264 0.00078 0.00340 2.05619 A20 2.02611 0.00005 -0.00045 -0.00052 -0.00097 2.02514 A21 2.08673 -0.00003 -0.00072 -0.00005 -0.00075 2.08598 A22 2.05377 -0.00021 0.00005 0.00015 0.00020 2.05397 A23 2.12634 0.00022 -0.00035 0.00010 -0.00023 2.12611 A24 2.09620 -0.00002 0.00020 -0.00007 0.00016 2.09636 A25 1.87319 -0.00445 -0.00036 -0.00554 -0.00600 1.86719 A26 1.91126 0.00003 -0.00031 0.00004 -0.00026 1.91099 A27 2.02265 -0.00014 0.00024 -0.00025 0.00000 2.02264 A28 2.34925 0.00011 0.00002 0.00022 0.00025 2.34951 A29 1.88892 -0.00026 0.00004 0.00000 0.00004 1.88895 A30 1.53033 -0.00001 0.00494 0.00454 0.00947 1.53980 A31 1.56954 -0.00167 -0.00061 0.00051 -0.00014 1.56940 A32 1.59576 0.00103 -0.00303 -0.00460 -0.00761 1.58815 A33 1.90965 0.00052 0.00027 0.00023 0.00048 1.91013 A34 2.02201 0.00024 0.00123 -0.00013 0.00112 2.02313 A35 2.35149 -0.00077 -0.00150 -0.00010 -0.00161 2.34988 A36 1.85812 -0.00028 -0.00052 -0.00008 -0.00060 1.85752 A37 2.07658 0.00032 -0.00199 0.00127 -0.00073 2.07585 A38 2.15357 -0.00008 0.00033 -0.00043 -0.00011 2.15346 A39 1.85646 -0.00003 0.00043 -0.00015 0.00026 1.85673 A40 2.07681 0.00025 0.00098 0.00099 0.00196 2.07877 A41 2.15030 -0.00006 0.00169 -0.00045 0.00123 2.15153 D1 -0.67526 -0.00020 -0.00103 -0.00017 -0.00119 -0.67646 D2 2.97891 -0.00006 -0.00028 0.00036 0.00008 2.97899 D3 2.59274 -0.00025 -0.00168 -0.00323 -0.00492 2.58782 D4 -0.03628 -0.00011 -0.00094 -0.00270 -0.00364 -0.03992 D5 0.00543 -0.00011 -0.00050 -0.00202 -0.00252 0.00291 D6 -3.01049 -0.00008 -0.00004 -0.00367 -0.00370 -3.01419 D7 3.01828 -0.00008 0.00029 0.00106 0.00134 3.01962 D8 0.00236 -0.00004 0.00075 -0.00059 0.00016 0.00252 D9 0.62653 0.00034 0.00635 0.00542 0.01178 0.63830 D10 2.77213 -0.00010 0.00455 0.00700 0.01153 2.78366 D11 -1.48997 0.00030 0.00730 0.00669 0.01398 -1.47599 D12 -3.00949 0.00015 0.00594 0.00481 0.01076 -2.99873 D13 -0.86389 -0.00029 0.00414 0.00639 0.01052 -0.85337 D14 1.15720 0.00011 0.00689 0.00608 0.01297 1.17017 D15 0.03065 -0.00040 -0.00983 -0.00753 -0.01735 0.01331 D16 2.18031 -0.00029 -0.01144 -0.00635 -0.01778 2.16253 D17 -2.06794 -0.00024 -0.01011 -0.00617 -0.01627 -2.08420 D18 -2.11103 -0.00016 -0.00678 -0.01063 -0.01739 -2.12842 D19 0.03862 -0.00005 -0.00839 -0.00944 -0.01783 0.02080 D20 2.07356 -0.00001 -0.00706 -0.00926 -0.01631 2.05725 D21 2.13382 -0.00005 -0.01097 -0.00927 -0.02024 2.11359 D22 -1.99971 0.00006 -0.01258 -0.00808 -0.02067 -2.02038 D23 0.03523 0.00011 -0.01125 -0.00791 -0.01916 0.01607 D24 -0.69042 0.00154 -0.00823 -0.00538 -0.01362 -0.70404 D25 1.48935 0.00087 -0.01083 -0.00376 -0.01463 1.47471 D26 -2.72633 0.00078 -0.00873 -0.00481 -0.01356 -2.73988 D27 -0.67243 0.00011 0.00854 0.00571 0.01426 -0.65817 D28 2.97227 0.00005 0.00588 0.00530 0.01118 2.98346 D29 -2.82370 0.00011 0.01014 0.00480 0.01495 -2.80875 D30 0.82100 0.00005 0.00747 0.00440 0.01188 0.83288 D31 1.44094 0.00004 0.00921 0.00413 0.01334 1.45428 D32 -1.19755 -0.00002 0.00654 0.00372 0.01026 -1.18729 D33 0.68290 0.00001 -0.00301 -0.00061 -0.00362 0.67928 D34 -2.58210 -0.00001 -0.00353 0.00102 -0.00250 -2.58459 D35 -2.97979 0.00010 -0.00012 -0.00032 -0.00044 -2.98023 D36 0.03840 0.00008 -0.00064 0.00132 0.00069 0.03908 D37 -1.86868 0.00097 0.01115 0.00648 0.01761 -1.85107 D38 0.04131 0.00156 0.01137 0.00661 0.01797 0.05928 D39 2.39306 0.00076 0.00976 0.00642 0.01621 2.40927 D40 -0.02122 -0.00030 -0.00280 -0.00005 -0.00285 -0.02407 D41 3.12734 -0.00007 -0.00061 -0.00097 -0.00157 3.12577 D42 0.00732 0.00004 0.00068 0.00134 0.00202 0.00934 D43 2.53129 0.00022 0.00541 0.00164 0.00705 2.53834 D44 3.14011 -0.00026 -0.00210 0.00250 0.00041 3.14052 D45 -0.61911 -0.00008 0.00264 0.00280 0.00543 -0.61368 D46 1.58195 -0.00135 0.00490 0.00088 0.00575 1.58771 D47 0.02676 0.00045 0.00382 -0.00125 0.00257 0.02933 D48 -3.12229 -0.00022 0.00388 -0.00203 0.00185 -3.12045 D49 -1.54944 0.00019 -0.00838 -0.00291 -0.01127 -1.56072 D50 2.20213 0.00027 -0.00561 -0.00370 -0.00931 2.19282 D51 -0.02200 -0.00042 -0.00336 0.00208 -0.00128 -0.02329 D52 -2.55361 -0.00033 -0.00059 0.00129 0.00068 -2.55293 D53 3.12904 0.00042 -0.00345 0.00306 -0.00038 3.12866 D54 0.59743 0.00051 -0.00068 0.00227 0.00158 0.59902 D55 0.00866 0.00022 0.00158 -0.00202 -0.00044 0.00822 D56 -2.48271 -0.00010 -0.00305 -0.00298 -0.00603 -2.48874 D57 2.50651 0.00030 -0.00237 -0.00043 -0.00280 2.50370 D58 0.01513 -0.00003 -0.00700 -0.00139 -0.00839 0.00674 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.043623 0.001800 NO RMS Displacement 0.009906 0.001200 NO Predicted change in Energy=-2.155351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991378 1.091219 -1.044118 2 6 0 -0.205691 1.733242 -0.618365 3 6 0 -1.508330 1.132064 -1.034009 4 6 0 -1.484687 -0.390442 -1.056091 5 6 0 -0.169751 -0.961217 -0.640138 6 6 0 1.010315 -0.280661 -1.053449 7 1 0 1.895499 1.684278 -1.240201 8 1 0 -0.208823 2.822354 -0.450567 9 1 0 -2.323426 1.491735 -0.348303 10 1 0 -2.301309 -0.796389 -0.398917 11 1 0 -0.142357 -2.052416 -0.488587 12 1 0 1.930823 -0.846012 -1.255092 13 1 0 -1.702947 -0.751617 -2.099149 14 1 0 -1.754668 1.515916 -2.061898 15 6 0 -1.391332 -0.776550 1.891854 16 8 0 -2.167878 0.359057 2.192834 17 6 0 -1.397167 1.505090 1.918266 18 6 0 -0.073680 1.093915 1.377590 19 6 0 -0.067271 -0.347624 1.367795 20 1 0 0.807072 1.698585 1.616343 21 1 0 0.818186 -0.945791 1.604589 22 8 0 -1.932327 2.577051 2.153536 23 8 0 -1.923783 -1.856285 2.097029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423528 0.000000 3 C 2.500061 1.493668 0.000000 4 C 2.885543 2.517433 1.522850 0.000000 5 C 2.392470 2.694787 2.515701 1.492601 0.000000 6 C 1.372042 2.392441 2.887861 2.497417 1.423566 7 H 1.098910 2.191821 3.454490 3.970392 3.409395 8 H 2.188519 1.101967 2.210476 3.509494 3.788519 9 H 3.410644 2.148502 1.124250 2.178770 3.277264 10 H 3.849822 3.292234 2.179700 1.124074 2.151486 11 H 3.387685 3.788411 3.507746 2.210445 1.102013 12 H 2.163315 3.409203 3.973592 3.451500 2.191770 13 H 3.430528 3.257149 2.172706 1.125191 2.126813 14 H 2.959225 2.128462 1.124535 2.172266 3.266428 15 C 4.217320 3.742458 3.495307 2.974588 2.817329 16 O 4.582010 3.693427 3.383055 3.403529 3.709631 17 C 3.827813 2.811790 2.977823 3.528101 3.759608 18 C 2.645566 2.100000 2.806329 3.180732 2.881670 19 C 3.001388 2.879929 3.167774 2.808224 2.102092 20 H 2.735126 2.453734 3.564603 4.093665 3.622214 21 H 3.345900 3.628645 4.085628 3.562422 2.452561 22 O 4.580473 3.372939 3.525366 4.394099 4.840520 23 O 5.201225 4.817666 4.348130 3.504806 3.371922 6 7 8 9 10 6 C 0.000000 7 H 2.163194 0.000000 8 H 3.387988 2.519307 0.000000 9 H 3.840891 4.316467 2.500510 0.000000 10 H 3.414856 4.947187 4.180487 2.288791 0.000000 11 H 2.187884 4.322113 4.875372 4.163862 2.499343 12 H 1.098916 2.530580 4.322298 4.938215 4.318152 13 H 2.945689 4.429469 4.209929 2.912573 1.803006 14 H 3.448157 3.745297 2.587046 1.805679 2.900186 15 C 3.832574 5.164174 4.453917 3.321478 2.464970 16 O 4.587865 5.482059 4.110146 2.786491 2.840780 17 C 4.220897 4.566144 2.959513 2.448564 3.388748 18 C 2.995739 3.328517 2.519509 2.863271 3.419291 19 C 2.651056 3.844832 3.657218 3.379123 2.883329 20 H 3.329641 3.056914 2.562620 3.701707 4.466340 21 H 2.746721 4.021280 4.413313 4.430017 3.710472 22 O 5.206766 5.192952 3.132410 2.755008 4.246323 23 O 4.584435 6.185435 5.596517 4.165165 2.737818 11 12 13 14 15 11 H 0.000000 12 H 2.518137 0.000000 13 H 2.592572 3.731707 0.000000 14 H 4.219935 4.451122 2.268429 0.000000 15 C 2.975612 4.576550 4.003227 4.584710 0.000000 16 O 4.136176 5.489967 4.457675 4.428522 1.408267 17 C 4.474744 5.164630 4.617991 3.996201 2.281800 18 C 3.658788 3.835670 4.260071 3.851477 2.345061 19 C 2.521528 3.334712 3.854652 4.252397 1.487196 20 H 4.404787 3.997865 5.109654 4.486127 3.321923 21 H 2.555121 3.070129 4.484583 5.111037 2.234532 22 O 5.622879 6.185470 5.405365 4.350569 3.407021 23 O 3.146007 5.207241 4.344763 5.356959 1.221241 16 17 18 19 20 16 O 0.000000 17 C 1.408110 0.000000 18 C 2.364382 1.487620 0.000000 19 C 2.364876 2.346102 1.441587 0.000000 20 H 3.313156 2.233219 1.094693 2.239023 0.000000 21 H 3.311380 3.318584 2.237712 1.094490 2.644425 22 O 2.230813 1.221003 2.501271 3.556621 2.926531 23 O 2.230807 3.407069 3.555862 2.500896 4.508406 21 22 23 21 H 0.000000 22 O 4.503008 0.000000 23 O 2.930852 4.433704 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330519 0.716200 -0.658074 2 6 0 -1.329797 1.354775 0.127553 3 6 0 -0.979761 0.745187 1.445475 4 6 0 -1.008124 -0.777285 1.426904 5 6 0 -1.362224 -1.339560 0.090372 6 6 0 -2.345892 -0.655604 -0.678485 7 1 0 -2.982588 1.312505 -1.311396 8 1 0 -1.188682 2.444741 0.047593 9 1 0 0.035689 1.104626 1.767349 10 1 0 -0.014435 -1.183605 1.760113 11 1 0 -1.246965 -2.429791 -0.021629 12 1 0 -3.009197 -1.217632 -1.350623 13 1 0 -1.770130 -1.145059 2.168621 14 1 0 -1.715342 1.122368 2.207863 15 6 0 1.429348 -1.147201 -0.237447 16 8 0 2.098038 -0.013716 0.263834 17 6 0 1.450325 1.134494 -0.230995 18 6 0 0.284322 0.726749 -1.059966 19 6 0 0.275421 -0.714775 -1.070040 20 1 0 0.011603 1.336874 -1.926987 21 1 0 0.000862 -1.307443 -1.948260 22 8 0 1.934085 2.205134 0.101503 23 8 0 1.890451 -2.228350 0.094110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2290706 0.8692148 0.6671288 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 469.7782415175 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) = -0.542008217583E-01 A.U. after 12 cycles Convg = 0.9838D-08 -V/T = 0.9988 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 0.000383501 -0.000113249 -0.000332098 2 6 0.000810186 -0.008524547 0.026280491 3 6 0.000858423 0.000237234 0.000799124 4 6 0.000161234 -0.000078896 -0.000006135 5 6 0.000809307 0.007728693 0.026588863 6 6 0.000441140 0.000126707 -0.000145358 7 1 -0.000080791 0.000160565 0.000028444 8 1 0.000137929 0.000052539 -0.000002341 9 1 -0.000356739 0.000013847 -0.000486251 10 1 0.000006918 0.000065576 0.000048993 11 1 0.000058115 0.000000210 0.000101727 12 1 -0.000090728 -0.000132835 -0.000034548 13 1 -0.000036159 0.000007217 0.000012539 14 1 -0.000174888 0.000144219 -0.000055903 15 6 0.000159296 -0.000123218 0.000033053 16 8 -0.000196220 -0.000098336 0.000096281 17 6 0.000473365 -0.000539071 -0.000346283 18 6 -0.001929481 0.009467985 -0.025725859 19 6 -0.001405010 -0.008515853 -0.026579504 20 1 0.000166563 -0.000314348 -0.000049449 21 1 0.000113164 0.000057433 -0.000020124 22 8 -0.000231989 0.000195563 -0.000098464 23 8 -0.000077135 0.000182568 -0.000107198 ------------------------------------------------------------------- Cartesian Forces: Max 0.026588863 RMS 0.006671390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027802452 RMS 0.003453276 Search for a local minimum. Step number 17 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -2.60D-05 DEPred=-2.16D-05 R= 1.21D+00 SS= 1.41D+00 RLast= 8.49D-02 DXNew= 2.9506D+00 2.5463D-01 Trust test= 1.21D+00 RLast= 8.49D-02 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00232 0.01024 0.01488 0.01677 0.01875 Eigenvalues --- 0.01964 0.02124 0.02235 0.02348 0.02427 Eigenvalues --- 0.02644 0.02828 0.03660 0.04066 0.04359 Eigenvalues --- 0.04973 0.05384 0.06296 0.07187 0.08704 Eigenvalues --- 0.09696 0.10647 0.12108 0.12658 0.12954 Eigenvalues --- 0.14029 0.14609 0.15722 0.15925 0.16205 Eigenvalues --- 0.17225 0.19839 0.21157 0.23399 0.24608 Eigenvalues --- 0.26058 0.28366 0.30126 0.31024 0.31135 Eigenvalues --- 0.31248 0.31961 0.32567 0.33255 0.33452 Eigenvalues --- 0.33597 0.33680 0.34077 0.34709 0.34918 Eigenvalues --- 0.36815 0.41660 0.45183 0.49696 0.50399 Eigenvalues --- 0.52838 0.64813 0.67791 0.88009 1.02272 Eigenvalues --- 1.091301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.25278417D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38498 -0.45078 -0.01348 0.02376 0.05552 Iteration 1 RMS(Cart)= 0.00580774 RMS(Int)= 0.00001881 Iteration 2 RMS(Cart)= 0.00004083 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69008 0.00055 0.00022 0.00045 0.00067 2.69075 R2 2.59278 0.00023 -0.00047 0.00059 0.00012 2.59291 R3 2.07664 0.00002 -0.00010 -0.00004 -0.00014 2.07650 R4 2.82262 -0.00019 0.00044 -0.00070 -0.00026 2.82236 R5 2.08242 0.00005 -0.00003 0.00010 0.00007 2.08249 R6 3.96842 -0.02605 0.00000 0.00000 0.00000 3.96842 R7 2.87777 0.00017 0.00022 0.00071 0.00092 2.87869 R8 2.12452 -0.00083 -0.00057 0.00023 -0.00034 2.12418 R9 2.12506 0.00014 -0.00023 0.00072 0.00050 2.12556 R10 2.82061 -0.00017 0.00008 0.00011 0.00019 2.82079 R11 2.12419 0.00000 0.00000 -0.00022 -0.00022 2.12397 R12 2.12630 -0.00001 -0.00011 0.00026 0.00015 2.12645 R13 2.69015 0.00033 0.00004 0.00022 0.00027 2.69042 R14 2.08250 0.00002 0.00014 0.00001 0.00015 2.08265 R15 3.97238 -0.02780 0.00000 0.00000 0.00000 3.97238 R16 2.07665 0.00000 -0.00017 -0.00001 -0.00018 2.07647 R17 4.62712 -0.00135 0.00146 0.01116 0.01262 4.63974 R18 2.66124 0.00010 0.00009 0.00006 0.00015 2.66139 R19 2.81039 0.00012 -0.00002 -0.00038 -0.00040 2.80999 R20 2.30781 -0.00015 0.00017 -0.00002 0.00014 2.30795 R21 2.66094 0.00004 -0.00017 0.00017 0.00000 2.66094 R22 2.81120 -0.00004 -0.00008 -0.00077 -0.00084 2.81035 R23 2.30736 0.00025 0.00013 0.00022 0.00035 2.30771 R24 2.72420 0.00033 0.00058 0.00008 0.00065 2.72486 R25 2.06867 -0.00005 0.00001 -0.00014 -0.00013 2.06854 R26 2.06829 0.00006 -0.00012 0.00003 -0.00010 2.06819 A1 2.05397 0.00008 0.00001 -0.00034 -0.00034 2.05364 A2 2.09650 -0.00022 -0.00011 -0.00047 -0.00058 2.09592 A3 2.12592 0.00013 0.00033 0.00054 0.00087 2.12678 A4 2.05852 -0.00011 -0.00027 -0.00142 -0.00170 2.05683 A5 2.08711 -0.00012 -0.00021 -0.00034 -0.00054 2.08657 A6 2.02382 0.00014 0.00021 0.00052 0.00074 2.02455 A7 1.97457 -0.00018 -0.00045 -0.00034 -0.00079 1.97378 A8 1.91113 -0.00030 0.00046 0.00212 0.00258 1.91371 A9 1.88390 0.00055 -0.00052 -0.00027 -0.00079 1.88311 A10 1.91766 0.00003 0.00012 -0.00047 -0.00035 1.91731 A11 1.90860 -0.00014 -0.00007 0.00020 0.00013 1.90872 A12 1.86448 0.00006 0.00051 -0.00130 -0.00079 1.86369 A13 1.97355 0.00034 0.00011 -0.00005 0.00006 1.97361 A14 1.91910 -0.00013 -0.00028 -0.00054 -0.00081 1.91828 A15 1.90853 -0.00011 -0.00039 0.00063 0.00025 1.90878 A16 1.91663 -0.00012 0.00003 -0.00044 -0.00041 1.91622 A17 1.88228 -0.00005 -0.00044 0.00094 0.00050 1.88279 A18 1.85993 0.00006 0.00101 -0.00054 0.00047 1.86040 A19 2.05619 -0.00013 0.00083 -0.00029 0.00054 2.05673 A20 2.02514 0.00011 -0.00002 0.00056 0.00053 2.02568 A21 2.08598 0.00004 -0.00036 0.00022 -0.00014 2.08584 A22 2.05397 -0.00017 -0.00007 -0.00029 -0.00037 2.05360 A23 2.12611 0.00024 0.00037 0.00053 0.00090 2.12702 A24 2.09636 -0.00008 -0.00017 -0.00039 -0.00056 2.09580 A25 1.86719 -0.00479 -0.00133 -0.00605 -0.00739 1.85980 A26 1.91099 0.00011 -0.00014 -0.00017 -0.00031 1.91068 A27 2.02264 -0.00019 -0.00010 -0.00006 -0.00016 2.02248 A28 2.34951 0.00007 0.00022 0.00022 0.00045 2.34995 A29 1.88895 -0.00025 0.00010 -0.00007 0.00003 1.88898 A30 1.53980 0.00035 0.00273 0.00338 0.00610 1.54590 A31 1.56940 -0.00136 0.00003 0.00197 0.00200 1.57140 A32 1.58815 0.00066 -0.00236 -0.00393 -0.00629 1.58186 A33 1.91013 0.00036 0.00020 0.00016 0.00035 1.91048 A34 2.02313 0.00006 0.00019 -0.00002 0.00018 2.02331 A35 2.34988 -0.00043 -0.00039 -0.00013 -0.00052 2.34936 A36 1.85752 -0.00025 -0.00027 -0.00008 -0.00034 1.85718 A37 2.07585 0.00038 0.00051 0.00090 0.00141 2.07726 A38 2.15346 -0.00017 -0.00071 -0.00127 -0.00198 2.15148 A39 1.85673 0.00002 0.00010 0.00020 0.00030 1.85703 A40 2.07877 0.00014 0.00096 0.00027 0.00123 2.08000 A41 2.15153 -0.00011 -0.00026 -0.00031 -0.00057 2.15096 D1 -0.67646 -0.00015 -0.00052 -0.00358 -0.00411 -0.68056 D2 2.97899 -0.00002 -0.00003 -0.00115 -0.00118 2.97780 D3 2.58782 -0.00016 -0.00258 -0.00111 -0.00370 2.58413 D4 -0.03992 -0.00003 -0.00209 0.00132 -0.00077 -0.04069 D5 0.00291 -0.00010 -0.00070 0.00034 -0.00036 0.00255 D6 -3.01419 -0.00002 -0.00193 0.00180 -0.00012 -3.01431 D7 3.01962 -0.00013 0.00137 -0.00225 -0.00088 3.01873 D8 0.00252 -0.00005 0.00014 -0.00079 -0.00065 0.00187 D9 0.63830 0.00031 0.00316 0.00558 0.00874 0.64705 D10 2.78366 0.00000 0.00334 0.00630 0.00964 2.79329 D11 -1.47599 0.00022 0.00390 0.00573 0.00963 -1.46636 D12 -2.99873 0.00011 0.00257 0.00301 0.00558 -2.99315 D13 -0.85337 -0.00020 0.00275 0.00372 0.00647 -0.84690 D14 1.17017 0.00002 0.00331 0.00316 0.00647 1.17664 D15 0.01331 -0.00029 -0.00436 -0.00434 -0.00870 0.00460 D16 2.16253 -0.00030 -0.00445 -0.00536 -0.00980 2.15273 D17 -2.08420 -0.00036 -0.00361 -0.00595 -0.00955 -2.09376 D18 -2.12842 0.00020 -0.00473 -0.00650 -0.01123 -2.13965 D19 0.02080 0.00020 -0.00481 -0.00751 -0.01232 0.00847 D20 2.05725 0.00013 -0.00398 -0.00810 -0.01208 2.04517 D21 2.11359 0.00020 -0.00537 -0.00477 -0.01014 2.10345 D22 -2.02038 0.00019 -0.00546 -0.00578 -0.01124 -2.03162 D23 0.01607 0.00012 -0.00462 -0.00637 -0.01099 0.00509 D24 -0.70404 0.00151 -0.00376 -0.00272 -0.00648 -0.71052 D25 1.47471 0.00110 -0.00393 -0.00201 -0.00595 1.46876 D26 -2.73988 0.00098 -0.00366 -0.00278 -0.00645 -2.74633 D27 -0.65817 0.00005 0.00330 0.00139 0.00469 -0.65347 D28 2.98346 -0.00001 0.00252 0.00035 0.00287 2.98632 D29 -2.80875 0.00006 0.00356 0.00246 0.00601 -2.80273 D30 0.83288 0.00000 0.00278 0.00141 0.00419 0.83706 D31 1.45428 0.00008 0.00258 0.00281 0.00539 1.45967 D32 -1.18729 0.00002 0.00180 0.00176 0.00357 -1.18372 D33 0.67928 0.00003 -0.00058 0.00075 0.00017 0.67945 D34 -2.58459 -0.00002 0.00066 -0.00062 0.00005 -2.58455 D35 -2.98023 0.00011 0.00035 0.00192 0.00226 -2.97797 D36 0.03908 0.00006 0.00159 0.00055 0.00214 0.04123 D37 -1.85107 0.00070 0.00503 0.00390 0.00892 -1.84215 D38 0.05928 0.00110 0.00519 0.00395 0.00914 0.06842 D39 2.40927 0.00065 0.00476 0.00381 0.00857 2.41785 D40 -0.02407 -0.00027 -0.00031 0.00034 0.00003 -0.02404 D41 3.12577 -0.00007 0.00082 0.00128 0.00210 3.12787 D42 0.00934 0.00011 0.00032 0.00050 0.00082 0.01017 D43 2.53834 0.00012 0.00126 0.00059 0.00186 2.54020 D44 3.14052 -0.00014 -0.00112 -0.00068 -0.00180 3.13872 D45 -0.61368 -0.00013 -0.00017 -0.00059 -0.00076 -0.61444 D46 1.58771 -0.00099 0.00118 0.00224 0.00342 1.59113 D47 0.02933 0.00033 0.00019 -0.00104 -0.00085 0.02849 D48 -3.12045 -0.00009 -0.00012 -0.00049 -0.00061 -3.12106 D49 -1.56072 -0.00015 -0.00289 -0.00293 -0.00582 -1.56653 D50 2.19282 0.00001 -0.00195 -0.00180 -0.00375 2.18907 D51 -0.02329 -0.00027 0.00001 0.00135 0.00136 -0.02193 D52 -2.55293 -0.00010 0.00095 0.00248 0.00343 -2.54950 D53 3.12866 0.00027 0.00041 0.00065 0.00106 3.12972 D54 0.59902 0.00043 0.00134 0.00178 0.00312 0.60214 D55 0.00822 0.00009 -0.00020 -0.00109 -0.00129 0.00693 D56 -2.48874 -0.00004 -0.00175 -0.00145 -0.00320 -2.49194 D57 2.50370 0.00016 -0.00064 -0.00130 -0.00194 2.50177 D58 0.00674 0.00003 -0.00219 -0.00166 -0.00384 0.00290 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.019541 0.001800 NO RMS Displacement 0.005834 0.001200 NO Predicted change in Energy=-8.331952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992153 1.090104 -1.045373 2 6 0 -0.203651 1.733786 -0.617388 3 6 0 -1.506386 1.135590 -1.036523 4 6 0 -1.486916 -0.387545 -1.051925 5 6 0 -0.171765 -0.960137 -0.638801 6 6 0 1.008877 -0.281869 -1.054711 7 1 0 1.896430 1.682472 -1.242420 8 1 0 -0.204215 2.822779 -0.448551 9 1 0 -2.325283 1.500066 -0.358220 10 1 0 -2.301356 -0.787461 -0.388576 11 1 0 -0.145473 -2.051140 -0.485099 12 1 0 1.927524 -0.849501 -1.257920 13 1 0 -1.711298 -0.753064 -2.092250 14 1 0 -1.745478 1.515916 -2.067715 15 6 0 -1.386935 -0.780646 1.891362 16 8 0 -2.168043 0.352364 2.190690 17 6 0 -1.401181 1.501059 1.916478 18 6 0 -0.075312 1.095025 1.378987 19 6 0 -0.064058 -0.346829 1.368945 20 1 0 0.803798 1.700746 1.620795 21 1 0 0.823884 -0.941503 1.604997 22 8 0 -1.940722 2.571464 2.149784 23 8 0 -1.916747 -1.862171 2.094386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423884 0.000000 3 C 2.498969 1.493530 0.000000 4 C 2.886048 2.517069 1.523337 0.000000 5 C 2.392383 2.694197 2.516240 1.492700 0.000000 6 C 1.372107 2.392560 2.887225 2.498030 1.423708 7 H 1.098838 2.191721 3.452627 3.970930 3.409571 8 H 2.188529 1.102004 2.210875 3.509354 3.787837 9 H 3.412570 2.150143 1.124068 2.178798 3.281610 10 H 3.847575 3.287767 2.179435 1.123956 2.151183 11 H 3.387553 3.787684 3.508760 2.210952 1.102090 12 H 2.163830 3.409628 3.972573 3.451700 2.191475 13 H 3.435385 3.260773 2.173375 1.125268 2.127335 14 H 2.953155 2.127944 1.124797 2.172981 3.263312 15 C 4.217130 3.743843 3.501249 2.971104 2.812575 16 O 4.582926 3.694924 3.386168 3.394989 3.703215 17 C 3.830078 2.812244 2.977390 3.519317 3.754784 18 C 2.648967 2.100000 2.807901 3.178045 2.881746 19 C 3.001548 2.879924 3.172405 2.808343 2.102092 20 H 2.741681 2.454692 3.566187 4.092891 3.624610 21 H 3.343681 3.626568 4.089266 3.564533 2.454851 22 O 4.583144 3.372886 3.521780 4.383219 4.835041 23 O 5.199588 4.818643 4.354028 3.501221 3.365848 6 7 8 9 10 6 C 0.000000 7 H 2.163706 0.000000 8 H 3.387900 2.518580 0.000000 9 H 3.844088 4.317168 2.501331 0.000000 10 H 3.414235 4.944798 4.175576 2.287853 0.000000 11 H 2.187990 4.322356 4.874410 4.168780 2.500806 12 H 1.098823 2.532211 4.322619 4.941284 4.317758 13 H 2.949214 4.435059 4.214226 2.908682 1.803290 14 H 3.441610 3.737960 2.589416 1.805214 2.904144 15 C 3.829888 5.164110 4.456310 3.338078 2.456488 16 O 4.585597 5.484102 4.114021 2.799801 2.823046 17 C 4.220803 4.570098 2.961931 2.455243 3.370596 18 C 2.999031 3.332362 2.518263 2.871292 3.409297 19 C 2.651324 3.844581 3.656412 3.392235 2.878983 20 H 3.336339 3.064667 2.560712 3.707819 4.457660 21 H 2.746523 4.017884 4.409520 4.442154 3.710147 22 O 5.206768 5.198182 3.135276 2.754245 4.225601 23 O 4.579677 6.183776 5.598933 4.181724 2.732769 11 12 13 14 15 11 H 0.000000 12 H 2.517639 0.000000 13 H 2.592247 3.734492 0.000000 14 H 4.217651 4.443187 2.269370 0.000000 15 C 2.966976 4.572566 3.996891 4.590974 0.000000 16 O 4.126435 5.487355 4.446815 4.434684 1.408346 17 C 4.467940 5.165483 4.609463 3.999069 2.281888 18 C 3.657607 3.840027 4.259268 3.853097 2.345427 19 C 2.519679 3.334591 3.854646 4.255305 1.486984 20 H 4.405968 4.006685 5.112103 4.487547 3.321118 21 H 2.557234 3.069655 4.486902 5.111687 2.235084 22 O 5.615513 6.186984 5.394439 4.351964 3.407360 23 O 3.134782 5.200180 4.335925 5.363197 1.221317 16 17 18 19 20 16 O 0.000000 17 C 1.408109 0.000000 18 C 2.364304 1.487175 0.000000 19 C 2.364506 2.345715 1.441932 0.000000 20 H 3.312817 2.233660 1.094625 2.238116 0.000000 21 H 3.311911 3.318741 2.237650 1.094440 2.642372 22 O 2.231088 1.221189 2.500751 3.556404 2.927520 23 O 2.230827 3.407165 3.556358 2.500996 4.507774 21 22 23 21 H 0.000000 22 O 4.503418 0.000000 23 O 2.932266 4.434046 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334331 0.705917 -0.659992 2 6 0 -1.334225 1.352628 0.120393 3 6 0 -0.984366 0.752312 1.442456 4 6 0 -0.999640 -0.770895 1.429721 5 6 0 -1.354956 -1.341387 0.096888 6 6 0 -2.343827 -0.666093 -0.673213 7 1 0 -2.989651 1.296753 -1.314906 8 1 0 -1.197388 2.442639 0.033419 9 1 0 0.025777 1.121232 1.769624 10 1 0 -0.000399 -1.166446 1.758862 11 1 0 -1.233610 -2.431433 -0.011175 12 1 0 -3.005839 -1.235278 -1.340433 13 1 0 -1.754400 -1.142726 2.176920 14 1 0 -1.727523 1.126373 2.199401 15 6 0 1.430821 -1.145927 -0.237515 16 8 0 2.096939 -0.010831 0.263765 17 6 0 1.447407 1.135894 -0.232119 18 6 0 0.283781 0.726109 -1.062624 19 6 0 0.277006 -0.715783 -1.071066 20 1 0 0.012002 1.333004 -1.932117 21 1 0 0.002071 -1.309298 -1.948533 22 8 0 1.928363 2.207898 0.100736 23 8 0 1.892565 -2.226002 0.096919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2288920 0.8698150 0.6675000 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 469.8116536914 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) = -0.542128333394E-01 A.U. after 13 cycles Convg = 0.4805D-08 -V/T = 0.9988 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 0.000308388 -0.000258750 -0.000041840 2 6 0.000867590 -0.008437538 0.026347198 3 6 0.000789570 -0.000108953 0.000564259 4 6 0.000274884 0.000161551 -0.000067707 5 6 0.000927047 0.007726103 0.026714836 6 6 0.000293158 0.000362192 -0.000104319 7 1 -0.000026677 0.000111711 -0.000003249 8 1 0.000090476 0.000028219 -0.000031123 9 1 -0.000220789 0.000075622 -0.000290435 10 1 -0.000110738 -0.000028566 -0.000011769 11 1 0.000007530 0.000025344 -0.000016357 12 1 -0.000017798 -0.000092779 -0.000065880 13 1 -0.000005369 0.000063126 0.000108751 14 1 -0.000146489 0.000058856 0.000036849 15 6 0.000029900 -0.000146767 0.000094271 16 8 -0.000215545 -0.000055738 0.000108712 17 6 0.000156876 -0.000050454 -0.000155002 18 6 -0.001610611 0.008973282 -0.026130484 19 6 -0.001472143 -0.008418325 -0.026727466 20 1 0.000130037 -0.000154022 -0.000086379 21 1 0.000075951 0.000013484 -0.000042530 22 8 -0.000155245 -0.000139079 -0.000147565 23 8 0.000029998 0.000291481 -0.000052770 ------------------------------------------------------------------- Cartesian Forces: Max 0.026727466 RMS 0.006698150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027901423 RMS 0.003478946 Search for a local minimum. Step number 18 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -1.20D-05 DEPred=-8.33D-06 R= 1.44D+00 SS= 1.41D+00 RLast= 4.89D-02 DXNew= 2.9506D+00 1.4667D-01 Trust test= 1.44D+00 RLast= 4.89D-02 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00195 0.00994 0.01475 0.01649 0.01813 Eigenvalues --- 0.01954 0.02125 0.02226 0.02416 0.02431 Eigenvalues --- 0.02602 0.03087 0.03632 0.04069 0.04343 Eigenvalues --- 0.05007 0.05341 0.06073 0.07185 0.08655 Eigenvalues --- 0.09690 0.10694 0.10836 0.12282 0.12943 Eigenvalues --- 0.14048 0.14605 0.15639 0.15780 0.16343 Eigenvalues --- 0.17213 0.19924 0.21162 0.23416 0.24511 Eigenvalues --- 0.26014 0.28775 0.30195 0.31018 0.31051 Eigenvalues --- 0.31360 0.32108 0.32789 0.32976 0.33434 Eigenvalues --- 0.33605 0.33682 0.33973 0.34632 0.34949 Eigenvalues --- 0.36242 0.40560 0.44793 0.50217 0.50766 Eigenvalues --- 0.54060 0.64709 0.70101 0.87494 1.01718 Eigenvalues --- 1.100951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.09093487D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38339 0.03210 -1.14128 0.55633 0.16946 Iteration 1 RMS(Cart)= 0.00352257 RMS(Int)= 0.00001232 Iteration 2 RMS(Cart)= 0.00002380 RMS(Int)= 0.00000766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000766 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69075 0.00040 0.00060 0.00030 0.00090 2.69165 R2 2.59291 -0.00001 0.00038 -0.00091 -0.00054 2.59237 R3 2.07650 0.00004 0.00002 -0.00003 0.00000 2.07650 R4 2.82236 -0.00018 -0.00073 -0.00054 -0.00126 2.82110 R5 2.08249 0.00002 0.00009 -0.00007 0.00003 2.08251 R6 3.96842 -0.02638 0.00000 0.00000 0.00000 3.96842 R7 2.87869 -0.00007 -0.00021 -0.00018 -0.00038 2.87831 R8 2.12418 -0.00071 -0.00096 0.00063 -0.00032 2.12386 R9 2.12556 0.00002 0.00016 0.00027 0.00043 2.12599 R10 2.82079 -0.00020 -0.00035 0.00003 -0.00031 2.82048 R11 2.12397 0.00008 -0.00001 0.00013 0.00012 2.12409 R12 2.12645 -0.00012 -0.00022 0.00001 -0.00021 2.12624 R13 2.69042 0.00032 0.00071 0.00014 0.00085 2.69127 R14 2.08265 -0.00003 0.00012 -0.00024 -0.00012 2.08252 R15 3.97238 -0.02790 0.00000 0.00000 0.00000 3.97238 R16 2.07647 0.00005 0.00000 -0.00001 -0.00001 2.07647 R17 4.63974 -0.00131 0.00654 0.00295 0.00949 4.64923 R18 2.66139 0.00002 0.00040 -0.00078 -0.00038 2.66101 R19 2.80999 0.00014 0.00022 -0.00061 -0.00040 2.80960 R20 2.30795 -0.00028 0.00011 -0.00044 -0.00033 2.30762 R21 2.66094 -0.00003 0.00028 -0.00022 0.00006 2.66101 R22 2.81035 0.00030 0.00011 -0.00017 -0.00006 2.81029 R23 2.30771 -0.00008 0.00016 -0.00001 0.00016 2.30787 R24 2.72486 0.00024 0.00095 0.00015 0.00109 2.72595 R25 2.06854 0.00000 -0.00008 -0.00001 -0.00008 2.06846 R26 2.06819 0.00005 0.00005 -0.00003 0.00002 2.06821 A1 2.05364 0.00009 -0.00024 0.00034 0.00010 2.05373 A2 2.09592 -0.00014 -0.00061 -0.00020 -0.00082 2.09510 A3 2.12678 0.00007 0.00097 0.00008 0.00105 2.12783 A4 2.05683 -0.00009 -0.00092 0.00017 -0.00073 2.05609 A5 2.08657 -0.00009 -0.00056 -0.00059 -0.00115 2.08541 A6 2.02455 0.00013 0.00062 0.00030 0.00091 2.02547 A7 1.97378 -0.00008 0.00009 0.00011 0.00021 1.97399 A8 1.91371 -0.00060 0.00256 0.00006 0.00261 1.91632 A9 1.88311 0.00056 -0.00079 0.00002 -0.00077 1.88234 A10 1.91731 0.00029 -0.00015 0.00141 0.00125 1.91856 A11 1.90872 -0.00026 -0.00032 -0.00023 -0.00056 1.90816 A12 1.86369 0.00010 -0.00152 -0.00149 -0.00301 1.86068 A13 1.97361 0.00027 0.00010 0.00016 0.00028 1.97389 A14 1.91828 -0.00001 -0.00029 0.00013 -0.00018 1.91810 A15 1.90878 -0.00018 -0.00043 -0.00018 -0.00061 1.90817 A16 1.91622 -0.00013 0.00030 0.00038 0.00068 1.91691 A17 1.88279 0.00002 -0.00007 -0.00008 -0.00016 1.88262 A18 1.86040 0.00001 0.00041 -0.00046 -0.00005 1.86035 A19 2.05673 -0.00009 -0.00014 0.00033 0.00021 2.05694 A20 2.02568 0.00004 0.00028 0.00002 0.00030 2.02598 A21 2.08584 0.00008 0.00005 -0.00026 -0.00022 2.08562 A22 2.05360 -0.00011 -0.00019 0.00008 -0.00009 2.05351 A23 2.12702 0.00014 0.00084 0.00012 0.00094 2.12796 A24 2.09580 -0.00003 -0.00044 -0.00018 -0.00063 2.09517 A25 1.85980 -0.00480 -0.00414 -0.00301 -0.00710 1.85270 A26 1.91068 0.00018 -0.00009 0.00036 0.00026 1.91095 A27 2.02248 -0.00020 -0.00026 -0.00055 -0.00080 2.02168 A28 2.34995 0.00002 0.00034 0.00019 0.00053 2.35048 A29 1.88898 -0.00022 0.00017 -0.00031 -0.00014 1.88884 A30 1.54590 0.00057 0.00283 0.00194 0.00478 1.55068 A31 1.57140 -0.00152 0.00069 0.00150 0.00220 1.57360 A32 1.58186 0.00063 -0.00353 -0.00331 -0.00684 1.57502 A33 1.91048 0.00030 0.00004 0.00042 0.00046 1.91094 A34 2.02331 -0.00007 -0.00023 -0.00082 -0.00105 2.02226 A35 2.34936 -0.00023 0.00018 0.00039 0.00058 2.34994 A36 1.85718 -0.00027 -0.00007 -0.00054 -0.00060 1.85657 A37 2.07726 0.00031 0.00186 0.00122 0.00308 2.08034 A38 2.15148 -0.00008 -0.00128 -0.00046 -0.00174 2.14975 A39 1.85703 0.00001 -0.00001 0.00009 0.00008 1.85711 A40 2.08000 0.00009 0.00090 0.00023 0.00114 2.08114 A41 2.15096 -0.00008 -0.00095 0.00032 -0.00062 2.15034 D1 -0.68056 0.00002 -0.00170 0.00165 -0.00004 -0.68061 D2 2.97780 0.00010 -0.00009 0.00179 0.00169 2.97950 D3 2.58413 -0.00009 -0.00283 -0.00027 -0.00309 2.58104 D4 -0.04069 -0.00001 -0.00122 -0.00013 -0.00135 -0.04204 D5 0.00255 -0.00014 0.00011 -0.00176 -0.00165 0.00090 D6 -3.01431 -0.00012 -0.00175 -0.00194 -0.00368 -3.01800 D7 3.01873 -0.00005 0.00113 0.00018 0.00132 3.02005 D8 0.00187 -0.00002 -0.00072 0.00000 -0.00072 0.00115 D9 0.64705 0.00019 0.00328 0.00044 0.00371 0.65076 D10 2.79329 0.00007 0.00504 0.00238 0.00743 2.80072 D11 -1.46636 0.00018 0.00417 0.00065 0.00482 -1.46154 D12 -2.99315 0.00005 0.00141 0.00004 0.00145 -2.99170 D13 -0.84690 -0.00007 0.00317 0.00198 0.00516 -0.84174 D14 1.17664 0.00004 0.00230 0.00026 0.00255 1.17919 D15 0.00460 -0.00028 -0.00292 -0.00223 -0.00516 -0.00056 D16 2.15273 -0.00026 -0.00267 -0.00153 -0.00421 2.14852 D17 -2.09376 -0.00036 -0.00260 -0.00211 -0.00472 -2.09847 D18 -2.13965 0.00034 -0.00620 -0.00343 -0.00963 -2.14928 D19 0.00847 0.00036 -0.00595 -0.00273 -0.00868 -0.00020 D20 2.04517 0.00026 -0.00587 -0.00331 -0.00919 2.03599 D21 2.10345 0.00020 -0.00409 -0.00230 -0.00640 2.09705 D22 -2.03162 0.00022 -0.00385 -0.00160 -0.00544 -2.03706 D23 0.00509 0.00012 -0.00377 -0.00218 -0.00595 -0.00086 D24 -0.71052 0.00142 -0.00282 -0.00280 -0.00563 -0.71615 D25 1.46876 0.00111 -0.00105 -0.00166 -0.00269 1.46607 D26 -2.74633 0.00101 -0.00237 -0.00203 -0.00441 -2.75074 D27 -0.65347 0.00016 0.00142 0.00226 0.00367 -0.64980 D28 2.98632 0.00008 0.00100 0.00216 0.00316 2.98948 D29 -2.80273 0.00007 0.00150 0.00170 0.00319 -2.79954 D30 0.83706 0.00000 0.00108 0.00160 0.00268 0.83974 D31 1.45967 0.00012 0.00090 0.00208 0.00297 1.46264 D32 -1.18372 0.00004 0.00048 0.00199 0.00246 -1.18126 D33 0.67945 -0.00003 0.00003 -0.00019 -0.00017 0.67928 D34 -2.58455 -0.00004 0.00194 0.00000 0.00195 -2.58260 D35 -2.97797 0.00004 0.00053 0.00000 0.00052 -2.97744 D36 0.04123 0.00003 0.00244 0.00019 0.00263 0.04386 D37 -1.84215 0.00043 0.00346 0.00246 0.00591 -1.83624 D38 0.06842 0.00076 0.00346 0.00283 0.00629 0.07471 D39 2.41785 0.00051 0.00361 0.00321 0.00683 2.42468 D40 -0.02404 -0.00033 0.00043 0.00006 0.00049 -0.02355 D41 3.12787 -0.00013 0.00118 0.00042 0.00159 3.12947 D42 0.01017 0.00017 0.00065 0.00103 0.00168 0.01184 D43 2.54020 0.00016 0.00020 0.00201 0.00221 2.54241 D44 3.13872 -0.00008 -0.00030 0.00057 0.00026 3.13898 D45 -0.61444 -0.00009 -0.00076 0.00155 0.00080 -0.61364 D46 1.59113 -0.00106 0.00041 0.00116 0.00159 1.59271 D47 0.02849 0.00035 -0.00132 -0.00110 -0.00243 0.02606 D48 -3.12106 -0.00008 -0.00211 -0.00156 -0.00367 -3.12474 D49 -1.56653 -0.00031 -0.00153 -0.00085 -0.00238 -1.56892 D50 2.18907 -0.00019 -0.00165 -0.00089 -0.00255 2.18653 D51 -0.02193 -0.00024 0.00172 0.00173 0.00346 -0.01847 D52 -2.54950 -0.00013 0.00160 0.00169 0.00329 -2.54621 D53 3.12972 0.00030 0.00273 0.00232 0.00505 3.13477 D54 0.60214 0.00042 0.00261 0.00227 0.00488 0.60702 D55 0.00693 0.00004 -0.00140 -0.00163 -0.00303 0.00390 D56 -2.49194 -0.00002 -0.00176 -0.00262 -0.00438 -2.49631 D57 2.50177 0.00008 0.00014 -0.00084 -0.00070 2.50107 D58 0.00290 0.00002 -0.00022 -0.00183 -0.00205 0.00085 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.013314 0.001800 NO RMS Displacement 0.003535 0.001200 NO Predicted change in Energy=-5.790584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992922 1.089458 -1.044333 2 6 0 -0.202826 1.734106 -0.616060 3 6 0 -1.504855 1.137107 -1.036708 4 6 0 -1.487841 -0.385888 -1.048776 5 6 0 -0.172730 -0.959978 -0.638210 6 6 0 1.008425 -0.282234 -1.055060 7 1 0 1.896601 1.682204 -1.242968 8 1 0 -0.201592 2.823237 -0.448025 9 1 0 -2.327246 1.505653 -0.365150 10 1 0 -2.301766 -0.782873 -0.382934 11 1 0 -0.146942 -2.051023 -0.485188 12 1 0 1.925382 -0.851344 -1.261715 13 1 0 -1.715326 -0.752670 -2.087861 14 1 0 -1.739739 1.515094 -2.069974 15 6 0 -1.384485 -0.782533 1.892156 16 8 0 -2.167872 0.348838 2.190780 17 6 0 -1.403534 1.498909 1.915117 18 6 0 -0.075659 1.095743 1.380518 19 6 0 -0.062650 -0.346665 1.369406 20 1 0 0.803667 1.700743 1.623150 21 1 0 0.826832 -0.939857 1.603437 22 8 0 -1.947767 2.567923 2.144306 23 8 0 -1.913150 -1.864447 2.095044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424361 0.000000 3 C 2.498243 1.492861 0.000000 4 C 2.886321 2.516522 1.523138 0.000000 5 C 2.392461 2.694344 2.516173 1.492535 0.000000 6 C 1.371822 2.392798 2.886424 2.498425 1.424159 7 H 1.098835 2.191643 3.451025 3.971040 3.410131 8 H 2.188250 1.102018 2.210900 3.509105 3.788103 9 H 3.414385 2.151350 1.123897 2.179420 3.285702 10 H 3.846822 3.285586 2.179176 1.124018 2.151587 11 H 3.387411 3.787803 3.508885 2.210953 1.102025 12 H 2.164128 3.410380 3.971283 3.451388 2.191491 13 H 3.437586 3.261581 2.172666 1.125157 2.126986 14 H 2.949667 2.126954 1.125025 2.172563 3.260590 15 C 4.216560 3.744454 3.503962 2.969358 2.811154 16 O 4.583132 3.695771 3.387867 3.390721 3.700916 17 C 3.830013 2.811382 2.975641 3.513435 3.752397 18 C 2.649869 2.100000 2.808433 3.176626 2.882824 19 C 3.000470 2.879467 3.173472 2.807189 2.102092 20 H 2.743165 2.455240 3.566764 4.091970 3.625815 21 H 3.340118 3.624422 4.089121 3.563541 2.454488 22 O 4.582677 3.370414 3.516000 4.374049 4.831070 23 O 5.198702 4.819220 4.357052 3.500090 3.364195 6 7 8 9 10 6 C 0.000000 7 H 2.164067 0.000000 8 H 3.387711 2.517202 0.000000 9 H 3.846975 4.317709 2.502259 0.000000 10 H 3.414638 4.943940 4.173607 2.288737 0.000000 11 H 2.188204 4.322879 4.874708 4.173497 2.502384 12 H 1.098818 2.533781 4.323038 4.944098 4.318069 13 H 2.950731 4.437170 4.215159 2.905547 1.803220 14 H 3.436982 3.732938 2.589952 1.803241 2.905621 15 C 3.829151 5.164247 4.458392 3.349631 2.453046 16 O 4.585040 5.485292 4.117305 2.810054 2.814729 17 C 4.220423 4.571431 2.963604 2.460266 3.360712 18 C 3.001016 3.334130 2.518663 2.878372 3.405071 19 C 2.651299 3.844408 3.656589 3.401201 2.876562 20 H 3.338702 3.067487 2.561309 3.714029 4.453811 21 H 2.744639 4.015174 4.407610 4.450176 3.709237 22 O 5.205613 5.199739 3.135999 2.751325 4.211898 23 O 4.578444 6.183467 5.600983 4.193043 2.731520 11 12 13 14 15 11 H 0.000000 12 H 2.517290 0.000000 13 H 2.591160 3.734570 0.000000 14 H 4.214942 4.436938 2.267966 0.000000 15 C 2.965188 4.572401 3.993856 4.593884 0.000000 16 O 4.123627 5.487703 4.441271 4.438184 1.408145 17 C 4.465703 5.166975 4.603331 3.999280 2.281637 18 C 3.658972 3.844048 4.258496 3.853688 2.345788 19 C 2.520210 3.336130 3.853424 4.255362 1.486774 20 H 4.407323 4.011712 5.112354 4.488044 3.320697 21 H 2.558375 3.069811 4.485899 5.109600 2.235628 22 O 5.611762 6.188186 5.384385 4.348779 3.406820 23 O 3.132396 5.198897 4.332653 5.366446 1.221142 16 17 18 19 20 16 O 0.000000 17 C 1.408143 0.000000 18 C 2.364688 1.487142 0.000000 19 C 2.364391 2.345616 1.442510 0.000000 20 H 3.313593 2.235558 1.094582 2.237581 0.000000 21 H 3.312697 3.319526 2.237822 1.094452 2.640774 22 O 2.230459 1.221273 2.501095 3.556538 2.931552 23 O 2.229950 3.406500 3.556634 2.500913 4.507145 21 22 23 21 H 0.000000 22 O 4.505048 0.000000 23 O 2.933266 4.432779 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336034 0.698645 -0.661794 2 6 0 -1.336674 1.350963 0.115743 3 6 0 -0.986185 0.756613 1.439578 4 6 0 -0.993834 -0.766485 1.431706 5 6 0 -1.350882 -1.343310 0.102251 6 6 0 -2.342900 -0.673140 -0.669112 7 1 0 -2.994183 1.286373 -1.316664 8 1 0 -1.204048 2.441144 0.024315 9 1 0 0.019497 1.132875 1.771505 10 1 0 0.008343 -1.155803 1.759560 11 1 0 -1.227408 -2.433438 -0.001830 12 1 0 -3.006046 -1.247341 -1.330877 13 1 0 -1.744497 -1.139044 2.182494 14 1 0 -1.733671 1.128869 2.193483 15 6 0 1.432555 -1.144515 -0.237671 16 8 0 2.097053 -0.008024 0.262032 17 6 0 1.444667 1.137087 -0.233933 18 6 0 0.282748 0.725014 -1.065637 19 6 0 0.277441 -0.717478 -1.070647 20 1 0 0.009557 1.327950 -1.937385 21 1 0 0.000721 -1.312795 -1.946345 22 8 0 1.922452 2.209790 0.101533 23 8 0 1.896285 -2.222910 0.098790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2291570 0.8702077 0.6678086 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 469.8459501662 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) = -0.542195802155E-01 A.U. after 12 cycles Convg = 0.5561D-08 -V/T = 0.9988 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 0.000091382 -0.000012520 -0.000132211 2 6 0.001449741 -0.008399227 0.026651440 3 6 0.000355807 -0.000001785 0.000063213 4 6 0.000148932 0.000103643 -0.000112275 5 6 0.001235650 0.007988143 0.026894071 6 6 0.000030471 0.000098422 -0.000116139 7 1 0.000017549 0.000038766 0.000055368 8 1 0.000019195 0.000018801 0.000018819 9 1 -0.000098639 0.000016534 0.000050246 10 1 -0.000057508 -0.000065552 -0.000027015 11 1 -0.000001043 -0.000000960 -0.000005174 12 1 0.000019690 -0.000037068 0.000012676 13 1 -0.000051697 -0.000007056 0.000026257 14 1 -0.000078916 0.000030059 -0.000030330 15 6 0.000136759 0.000017966 0.000043282 16 8 -0.000117716 0.000147447 0.000038846 17 6 0.000073532 0.000229586 -0.000026096 18 6 -0.001736335 0.008422657 -0.026530499 19 6 -0.001372838 -0.008195393 -0.026785858 20 1 -0.000032478 -0.000013156 -0.000020589 21 1 0.000016027 0.000011381 0.000047700 22 8 0.000019469 -0.000157087 -0.000148539 23 8 -0.000067032 -0.000233600 0.000032807 ------------------------------------------------------------------- Cartesian Forces: Max 0.026894071 RMS 0.006742066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028004673 RMS 0.003492759 Search for a local minimum. Step number 19 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -6.75D-06 DEPred=-5.79D-06 R= 1.17D+00 SS= 1.41D+00 RLast= 3.53D-02 DXNew= 2.9506D+00 1.0586D-01 Trust test= 1.17D+00 RLast= 3.53D-02 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00197 0.00997 0.01508 0.01632 0.01840 Eigenvalues --- 0.01926 0.02169 0.02224 0.02417 0.02447 Eigenvalues --- 0.02608 0.02971 0.03610 0.04043 0.04351 Eigenvalues --- 0.04528 0.05491 0.05865 0.07189 0.08514 Eigenvalues --- 0.09748 0.10466 0.10956 0.12291 0.12898 Eigenvalues --- 0.14021 0.14579 0.15582 0.15764 0.16232 Eigenvalues --- 0.17172 0.19927 0.21152 0.23005 0.24561 Eigenvalues --- 0.26079 0.29286 0.30399 0.30937 0.31054 Eigenvalues --- 0.31482 0.32005 0.32634 0.33226 0.33429 Eigenvalues --- 0.33652 0.33702 0.33914 0.34613 0.35032 Eigenvalues --- 0.36028 0.41136 0.45323 0.50133 0.50585 Eigenvalues --- 0.54588 0.63328 0.70106 0.87730 1.03933 Eigenvalues --- 1.099731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.92377132D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96022 0.32302 -0.37488 -0.05698 0.14861 Iteration 1 RMS(Cart)= 0.00130058 RMS(Int)= 0.00000571 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000566 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69165 0.00018 0.00028 0.00011 0.00038 2.69203 R2 2.59237 0.00007 0.00023 -0.00020 0.00003 2.59239 R3 2.07650 0.00003 0.00002 0.00000 0.00002 2.07652 R4 2.82110 0.00020 -0.00036 -0.00001 -0.00038 2.82072 R5 2.08251 0.00002 0.00005 0.00003 0.00008 2.08260 R6 3.96842 -0.02651 0.00000 0.00000 0.00000 3.96842 R7 2.87831 0.00002 0.00009 -0.00008 0.00001 2.87833 R8 2.12386 -0.00061 0.00002 -0.00001 0.00002 2.12388 R9 2.12599 0.00005 0.00025 0.00000 0.00025 2.12624 R10 2.82048 -0.00011 -0.00005 -0.00011 -0.00016 2.82033 R11 2.12409 0.00005 -0.00008 0.00026 0.00018 2.12427 R12 2.12624 -0.00001 0.00004 -0.00008 -0.00004 2.12619 R13 2.69127 0.00009 0.00024 0.00018 0.00042 2.69170 R14 2.08252 0.00000 0.00000 -0.00001 -0.00002 2.08251 R15 3.97238 -0.02800 0.00000 0.00000 0.00000 3.97238 R16 2.07647 0.00003 0.00001 0.00001 0.00002 2.07648 R17 4.64923 -0.00130 0.00171 -0.00206 -0.00033 4.64890 R18 2.66101 0.00026 0.00007 0.00030 0.00037 2.66138 R19 2.80960 0.00015 0.00000 0.00011 0.00010 2.80970 R20 2.30762 0.00024 -0.00002 0.00022 0.00020 2.30782 R21 2.66101 -0.00001 0.00014 0.00000 0.00015 2.66115 R22 2.81029 0.00021 -0.00030 0.00001 -0.00029 2.81000 R23 2.30787 -0.00017 0.00008 -0.00020 -0.00012 2.30775 R24 2.72595 0.00004 0.00014 0.00003 0.00017 2.72612 R25 2.06846 -0.00004 -0.00006 -0.00007 -0.00013 2.06832 R26 2.06821 0.00002 0.00007 -0.00002 0.00005 2.06826 A1 2.05373 0.00005 -0.00010 -0.00005 -0.00015 2.05359 A2 2.09510 -0.00006 -0.00029 -0.00006 -0.00036 2.09474 A3 2.12783 0.00001 0.00030 0.00009 0.00039 2.12823 A4 2.05609 -0.00012 -0.00029 -0.00027 -0.00056 2.05554 A5 2.08541 -0.00001 -0.00021 0.00006 -0.00015 2.08526 A6 2.02547 0.00009 0.00023 0.00038 0.00061 2.02608 A7 1.97399 -0.00007 -0.00004 0.00023 0.00021 1.97419 A8 1.91632 -0.00076 0.00095 0.00012 0.00107 1.91740 A9 1.88234 0.00059 0.00004 0.00021 0.00024 1.88258 A10 1.91856 0.00032 -0.00040 -0.00019 -0.00060 1.91796 A11 1.90816 -0.00027 0.00009 -0.00007 0.00002 1.90818 A12 1.86068 0.00021 -0.00068 -0.00033 -0.00101 1.85968 A13 1.97389 0.00013 -0.00002 -0.00004 -0.00004 1.97385 A14 1.91810 0.00007 -0.00016 0.00025 0.00008 1.91819 A15 1.90817 -0.00012 0.00013 -0.00004 0.00008 1.90825 A16 1.91691 -0.00016 -0.00002 0.00002 -0.00001 1.91690 A17 1.88262 0.00009 0.00023 0.00013 0.00035 1.88297 A18 1.86035 -0.00002 -0.00015 -0.00033 -0.00048 1.85987 A19 2.05694 0.00000 -0.00046 -0.00033 -0.00079 2.05615 A20 2.02598 -0.00002 0.00030 -0.00002 0.00028 2.02625 A21 2.08562 0.00005 0.00012 -0.00011 0.00001 2.08563 A22 2.05351 -0.00005 -0.00016 0.00023 0.00007 2.05358 A23 2.12796 0.00004 0.00033 -0.00007 0.00025 2.12821 A24 2.09517 -0.00001 -0.00017 -0.00021 -0.00038 2.09479 A25 1.85270 -0.00478 -0.00106 -0.00016 -0.00117 1.85152 A26 1.91095 0.00002 0.00002 -0.00011 -0.00009 1.91086 A27 2.02168 0.00004 -0.00010 0.00019 0.00008 2.02176 A28 2.35048 -0.00006 0.00008 -0.00009 0.00000 2.35048 A29 1.88884 -0.00012 -0.00009 0.00014 0.00006 1.88890 A30 1.55068 0.00071 -0.00006 0.00090 0.00083 1.55151 A31 1.57360 -0.00155 0.00050 0.00050 0.00102 1.57462 A32 1.57502 0.00057 -0.00033 -0.00225 -0.00259 1.57243 A33 1.91094 0.00015 0.00009 -0.00021 -0.00012 1.91082 A34 2.02226 0.00008 -0.00012 0.00000 -0.00012 2.02214 A35 2.34994 -0.00023 0.00002 0.00020 0.00023 2.35016 A36 1.85657 -0.00009 0.00003 0.00026 0.00029 1.85687 A37 2.08034 0.00003 0.00060 -0.00002 0.00058 2.08093 A38 2.14975 -0.00004 -0.00049 0.00002 -0.00046 2.14929 A39 1.85711 0.00004 -0.00004 -0.00011 -0.00015 1.85696 A40 2.08114 0.00000 0.00007 0.00001 0.00008 2.08123 A41 2.15034 -0.00006 -0.00040 -0.00001 -0.00041 2.14993 D1 -0.68061 -0.00002 -0.00097 0.00039 -0.00058 -0.68119 D2 2.97950 0.00005 -0.00048 -0.00007 -0.00055 2.97895 D3 2.58104 -0.00003 -0.00022 0.00063 0.00041 2.58145 D4 -0.04204 0.00004 0.00028 0.00017 0.00044 -0.04160 D5 0.00090 -0.00009 0.00047 -0.00082 -0.00035 0.00055 D6 -3.01800 0.00000 0.00048 -0.00026 0.00022 -3.01778 D7 3.02005 -0.00008 -0.00035 -0.00107 -0.00142 3.01863 D8 0.00115 0.00000 -0.00034 -0.00051 -0.00085 0.00030 D9 0.65076 0.00021 0.00029 0.00037 0.00066 0.65142 D10 2.80072 0.00001 0.00045 0.00037 0.00083 2.80155 D11 -1.46154 0.00018 0.00018 0.00016 0.00034 -1.46120 D12 -2.99170 0.00011 -0.00030 0.00072 0.00042 -2.99128 D13 -0.84174 -0.00009 -0.00014 0.00073 0.00059 -0.84115 D14 1.17919 0.00009 -0.00042 0.00052 0.00010 1.17929 D15 -0.00056 -0.00028 0.00074 -0.00048 0.00025 -0.00030 D16 2.14852 -0.00035 0.00057 -0.00030 0.00027 2.14879 D17 -2.09847 -0.00040 0.00037 -0.00058 -0.00022 -2.09869 D18 -2.14928 0.00051 -0.00017 -0.00066 -0.00084 -2.15012 D19 -0.00020 0.00045 -0.00034 -0.00048 -0.00082 -0.00103 D20 2.03599 0.00039 -0.00054 -0.00076 -0.00131 2.03467 D21 2.09705 0.00023 0.00083 -0.00011 0.00071 2.09776 D22 -2.03706 0.00016 0.00066 0.00007 0.00073 -2.03633 D23 -0.00086 0.00011 0.00046 -0.00022 0.00024 -0.00063 D24 -0.71615 0.00147 0.00094 -0.00100 -0.00007 -0.71623 D25 1.46607 0.00107 0.00127 -0.00075 0.00052 1.46660 D26 -2.75074 0.00105 0.00077 -0.00112 -0.00035 -2.75109 D27 -0.64980 0.00014 -0.00123 0.00011 -0.00112 -0.65092 D28 2.98948 0.00006 -0.00117 0.00105 -0.00012 2.98937 D29 -2.79954 0.00007 -0.00098 -0.00020 -0.00119 -2.80073 D30 0.83974 0.00000 -0.00093 0.00074 -0.00019 0.83956 D31 1.46264 0.00014 -0.00092 0.00012 -0.00080 1.46184 D32 -1.18126 0.00006 -0.00086 0.00106 0.00020 -1.18106 D33 0.67928 0.00004 0.00054 0.00067 0.00122 0.68050 D34 -2.58260 -0.00004 0.00057 0.00013 0.00071 -2.58189 D35 -2.97744 0.00010 0.00053 -0.00028 0.00025 -2.97720 D36 0.04386 0.00001 0.00056 -0.00082 -0.00026 0.04360 D37 -1.83624 0.00040 -0.00111 0.00146 0.00035 -1.83589 D38 0.07471 0.00058 -0.00102 0.00124 0.00021 0.07492 D39 2.42468 0.00034 -0.00099 0.00142 0.00042 2.42510 D40 -0.02355 -0.00032 0.00054 -0.00136 -0.00082 -0.02437 D41 3.12947 -0.00018 0.00061 -0.00077 -0.00016 3.12931 D42 0.01184 0.00013 -0.00010 0.00139 0.00129 0.01314 D43 2.54241 0.00009 -0.00075 0.00123 0.00048 2.54289 D44 3.13898 -0.00005 -0.00018 0.00065 0.00046 3.13945 D45 -0.61364 -0.00008 -0.00083 0.00049 -0.00035 -0.61399 D46 1.59271 -0.00100 -0.00027 0.00166 0.00140 1.59412 D47 0.02606 0.00039 -0.00077 0.00080 0.00003 0.02609 D48 -3.12474 -0.00002 -0.00066 -0.00041 -0.00107 -3.12581 D49 -1.56892 -0.00052 0.00060 -0.00106 -0.00046 -1.56938 D50 2.18653 -0.00035 0.00061 -0.00144 -0.00083 2.18570 D51 -0.01847 -0.00031 0.00071 0.00007 0.00078 -0.01769 D52 -2.54621 -0.00014 0.00072 -0.00031 0.00041 -2.54580 D53 3.13477 0.00022 0.00057 0.00161 0.00217 3.13694 D54 0.60702 0.00038 0.00058 0.00123 0.00181 0.60883 D55 0.00390 0.00010 -0.00036 -0.00086 -0.00122 0.00268 D56 -2.49631 0.00011 0.00011 -0.00070 -0.00059 -2.49691 D57 2.50107 -0.00004 0.00011 -0.00047 -0.00036 2.50070 D58 0.00085 -0.00003 0.00058 -0.00031 0.00027 0.00112 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.006103 0.001800 NO RMS Displacement 0.001300 0.001200 NO Predicted change in Energy=-1.365116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993006 1.089079 -1.044680 2 6 0 -0.202384 1.734305 -0.615606 3 6 0 -1.504327 1.137867 -1.036611 4 6 0 -1.488150 -0.385142 -1.048838 5 6 0 -0.173631 -0.959915 -0.637631 6 6 0 1.007690 -0.282635 -1.055531 7 1 0 1.896927 1.681671 -1.242733 8 1 0 -0.200263 2.823386 -0.446958 9 1 0 -2.327622 1.506161 -0.366005 10 1 0 -2.302717 -0.781870 -0.383463 11 1 0 -0.148219 -2.050947 -0.484520 12 1 0 1.924107 -0.852514 -1.262508 13 1 0 -1.715745 -0.751769 -2.087928 14 1 0 -1.739197 1.516153 -2.069915 15 6 0 -1.383054 -0.783349 1.893004 16 8 0 -2.167771 0.347730 2.190164 17 6 0 -1.404238 1.498360 1.914202 18 6 0 -0.075770 1.095884 1.380988 19 6 0 -0.061595 -0.346604 1.369878 20 1 0 0.803254 1.701133 1.623770 21 1 0 0.828531 -0.938715 1.604319 22 8 0 -1.950153 2.566937 2.141076 23 8 0 -1.910833 -1.865702 2.096480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424562 0.000000 3 C 2.497822 1.492662 0.000000 4 C 2.886084 2.516534 1.523144 0.000000 5 C 2.392720 2.694464 2.516074 1.492452 0.000000 6 C 1.371836 2.392877 2.885898 2.497953 1.424384 7 H 1.098847 2.191612 3.450614 3.970902 3.410475 8 H 2.188374 1.102063 2.211164 3.509354 3.788196 9 H 3.414839 2.151973 1.123907 2.178991 3.285573 10 H 3.847005 3.285792 2.179316 1.124115 2.151582 11 H 3.387615 3.787909 3.508898 2.211057 1.102015 12 H 2.164298 3.410584 3.970744 3.450738 2.191464 13 H 3.437211 3.261681 2.172715 1.125133 2.127159 14 H 2.949310 2.127064 1.125159 2.172682 3.260881 15 C 4.216827 3.745089 3.505484 2.970529 2.810336 16 O 4.583047 3.695630 3.387705 3.389707 3.699047 17 C 3.830048 2.810703 2.974436 3.512012 3.750915 18 C 2.650696 2.100000 2.808437 3.176839 2.882830 19 C 3.000576 2.879609 3.174321 2.808332 2.102092 20 H 2.744310 2.455038 3.566486 4.092176 3.626212 21 H 3.340088 3.624346 4.090101 3.565486 2.455833 22 O 4.582061 3.368571 3.512648 4.370786 4.828657 23 O 5.199028 4.820193 4.359235 3.501962 3.363581 6 7 8 9 10 6 C 0.000000 7 H 2.164321 0.000000 8 H 3.387753 2.516938 0.000000 9 H 3.847017 4.318133 2.503456 0.000000 10 H 3.414631 4.944127 4.173993 2.288233 0.000000 11 H 2.188403 4.323187 4.874755 4.173351 2.502524 12 H 1.098828 2.534409 4.323229 4.944114 4.317841 13 H 2.950089 4.437047 4.215590 2.904765 1.802954 14 H 3.436568 3.732697 2.590592 1.802679 2.905613 15 C 3.828868 5.164053 4.459030 3.352191 2.455216 16 O 4.584261 5.485066 4.117569 2.810963 2.813852 17 C 4.220030 4.571382 2.963161 2.460090 3.359462 18 C 3.001803 3.334456 2.518163 2.879435 3.405663 19 C 2.651427 3.843884 3.656358 3.403073 2.878592 20 H 3.340027 3.068116 2.560158 3.714782 4.454363 21 H 2.745421 4.014175 4.406762 4.452066 3.712222 22 O 5.204535 5.199412 3.134613 2.748306 4.208576 23 O 4.578105 6.183303 5.602024 4.196070 2.734663 11 12 13 14 15 11 H 0.000000 12 H 2.517150 0.000000 13 H 2.591509 3.733630 0.000000 14 H 4.215316 4.436472 2.268114 0.000000 15 C 2.963822 4.571581 3.994935 4.595571 0.000000 16 O 4.121428 5.486802 4.440191 4.438148 1.408341 17 C 4.464194 5.166815 4.601865 3.998212 2.281906 18 C 3.658949 3.844975 4.258723 3.853874 2.345776 19 C 2.520134 3.335927 3.854451 4.256335 1.486829 20 H 4.407753 4.013480 5.112611 4.487937 3.320403 21 H 2.560146 3.070246 4.487870 5.110733 2.235751 22 O 5.609418 6.187642 5.380821 4.345238 3.406986 23 O 3.130923 5.197702 4.334533 5.368915 1.221246 16 17 18 19 20 16 O 0.000000 17 C 1.408221 0.000000 18 C 2.364523 1.486987 0.000000 19 C 2.364519 2.345821 1.442601 0.000000 20 H 3.313532 2.235730 1.094510 2.237331 0.000000 21 H 3.313002 3.319732 2.237684 1.094477 2.640040 22 O 2.230391 1.221209 2.501008 3.556701 2.932315 23 O 2.230264 3.406873 3.556737 2.501058 4.506888 21 22 23 21 H 0.000000 22 O 4.505417 0.000000 23 O 2.933537 4.433038 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337028 0.694810 -0.662850 2 6 0 -1.337963 1.350063 0.112965 3 6 0 -0.987179 0.758732 1.437849 4 6 0 -0.992763 -0.764395 1.433134 5 6 0 -1.348246 -1.344369 0.104723 6 6 0 -2.341983 -0.677009 -0.667279 7 1 0 -2.995474 1.280612 -1.319166 8 1 0 -1.206548 2.440201 0.018769 9 1 0 0.017746 1.136411 1.770492 10 1 0 0.009801 -1.151794 1.762411 11 1 0 -1.223239 -2.434499 0.002607 12 1 0 -3.004425 -1.253767 -1.327540 13 1 0 -1.742964 -1.136493 2.184576 14 1 0 -1.735156 1.131598 2.191164 15 6 0 1.433949 -1.143795 -0.237545 16 8 0 2.096612 -0.006060 0.262318 17 6 0 1.443101 1.138090 -0.234603 18 6 0 0.282522 0.724086 -1.066942 19 6 0 0.278246 -0.718503 -1.070694 20 1 0 0.008948 1.325605 -1.939459 21 1 0 0.002225 -1.314418 -1.946239 22 8 0 1.918601 2.211419 0.101872 23 8 0 1.898931 -2.221574 0.099540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2289743 0.8703974 0.6679183 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 469.8487340104 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) = -0.542211074434E-01 A.U. after 12 cycles Convg = 0.5295D-08 -V/T = 0.9988 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 0.000021675 -0.000055136 0.000018295 2 6 0.001594384 -0.008435246 0.026671496 3 6 0.000086326 -0.000016254 -0.000070623 4 6 0.000033100 0.000062587 -0.000011027 5 6 0.001452493 0.008092062 0.026832183 6 6 0.000019323 0.000104904 -0.000009818 7 1 0.000008455 -0.000001621 0.000003136 8 1 -0.000014295 -0.000017319 -0.000010876 9 1 -0.000028605 0.000073590 0.000125114 10 1 -0.000009020 -0.000024339 -0.000012885 11 1 -0.000002720 0.000006214 0.000002577 12 1 0.000024630 -0.000005926 -0.000002860 13 1 -0.000011790 -0.000006910 0.000004442 14 1 -0.000007421 -0.000003410 0.000000163 15 6 -0.000031133 -0.000011385 0.000003490 16 8 0.000000202 -0.000001370 0.000048387 17 6 0.000033794 0.000001814 -0.000071880 18 6 -0.001631640 0.008386480 -0.026695767 19 6 -0.001528905 -0.008185922 -0.026763219 20 1 -0.000014148 0.000037042 0.000013319 21 1 -0.000012515 -0.000004441 -0.000009756 22 8 -0.000019846 -0.000017751 -0.000075327 23 8 0.000037655 0.000022337 0.000011436 ------------------------------------------------------------------- Cartesian Forces: Max 0.026832183 RMS 0.006750175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028155900 RMS 0.003505269 Search for a local minimum. Step number 20 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -1.53D-06 DEPred=-1.37D-06 R= 1.12D+00 SS= 1.41D+00 RLast= 7.13D-03 DXNew= 2.9506D+00 2.1389D-02 Trust test= 1.12D+00 RLast= 7.13D-03 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00211 0.01012 0.01490 0.01559 0.01719 Eigenvalues --- 0.01956 0.02207 0.02240 0.02373 0.02422 Eigenvalues --- 0.02552 0.02864 0.03888 0.04168 0.04248 Eigenvalues --- 0.04405 0.05470 0.06058 0.07237 0.09015 Eigenvalues --- 0.09725 0.10651 0.11093 0.12358 0.12998 Eigenvalues --- 0.14054 0.14592 0.15553 0.15816 0.16605 Eigenvalues --- 0.17222 0.19974 0.21161 0.22369 0.24548 Eigenvalues --- 0.26037 0.28320 0.30469 0.30842 0.31068 Eigenvalues --- 0.31361 0.32253 0.32814 0.33347 0.33570 Eigenvalues --- 0.33667 0.33716 0.34016 0.34578 0.35148 Eigenvalues --- 0.35649 0.41322 0.45334 0.47954 0.50731 Eigenvalues --- 0.54204 0.61142 0.68096 0.92725 1.05333 Eigenvalues --- 1.087931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.89271809D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10833 -0.00007 -0.14088 -0.02281 0.05543 Iteration 1 RMS(Cart)= 0.00071469 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000206 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69203 0.00011 0.00012 0.00005 0.00017 2.69221 R2 2.59239 -0.00005 -0.00004 0.00000 -0.00004 2.59235 R3 2.07652 0.00001 0.00001 0.00002 0.00003 2.07655 R4 2.82072 0.00027 -0.00025 -0.00010 -0.00035 2.82037 R5 2.08260 -0.00002 0.00002 -0.00004 -0.00003 2.08257 R6 3.96842 -0.02656 0.00000 0.00000 0.00000 3.96842 R7 2.87833 0.00004 -0.00009 0.00001 -0.00008 2.87825 R8 2.12388 -0.00055 0.00006 0.00014 0.00020 2.12408 R9 2.12624 0.00000 0.00010 -0.00001 0.00009 2.12633 R10 2.82033 0.00000 -0.00006 0.00005 -0.00001 2.82031 R11 2.12427 0.00001 0.00002 0.00008 0.00011 2.12438 R12 2.12619 0.00000 -0.00002 0.00002 -0.00001 2.12619 R13 2.69170 -0.00003 0.00017 0.00009 0.00025 2.69195 R14 2.08251 -0.00001 -0.00004 0.00001 -0.00003 2.08247 R15 3.97238 -0.02816 0.00000 0.00000 0.00000 3.97238 R16 2.07648 0.00002 0.00002 0.00006 0.00008 2.07656 R17 4.64890 -0.00132 -0.00006 -0.00265 -0.00270 4.64619 R18 2.66138 0.00001 -0.00001 0.00002 0.00001 2.66139 R19 2.80970 0.00007 -0.00004 0.00004 0.00001 2.80971 R20 2.30782 -0.00003 -0.00003 0.00002 -0.00002 2.30780 R21 2.66115 -0.00006 0.00006 0.00006 0.00013 2.66128 R22 2.81000 0.00024 -0.00003 -0.00001 -0.00004 2.80996 R23 2.30775 -0.00002 -0.00002 0.00003 0.00001 2.30776 R24 2.72612 0.00000 0.00010 -0.00004 0.00006 2.72618 R25 2.06832 0.00001 -0.00003 0.00000 -0.00002 2.06830 R26 2.06826 -0.00001 0.00004 -0.00004 -0.00001 2.06826 A1 2.05359 0.00010 0.00001 0.00002 0.00003 2.05362 A2 2.09474 -0.00004 -0.00015 -0.00001 -0.00016 2.09459 A3 2.12823 -0.00005 0.00014 -0.00004 0.00010 2.12832 A4 2.05554 -0.00004 -0.00004 0.00002 -0.00001 2.05552 A5 2.08526 -0.00002 -0.00015 0.00003 -0.00012 2.08514 A6 2.02608 0.00002 0.00015 -0.00004 0.00011 2.02619 A7 1.97419 -0.00016 0.00014 -0.00003 0.00011 1.97430 A8 1.91740 -0.00082 0.00028 -0.00038 -0.00010 1.91730 A9 1.88258 0.00060 0.00005 0.00021 0.00026 1.88284 A10 1.91796 0.00047 0.00008 0.00007 0.00014 1.91810 A11 1.90818 -0.00026 -0.00004 0.00013 0.00008 1.90826 A12 1.85968 0.00021 -0.00055 0.00001 -0.00054 1.85914 A13 1.97385 0.00012 -0.00002 0.00012 0.00011 1.97396 A14 1.91819 0.00007 0.00006 0.00000 0.00006 1.91825 A15 1.90825 -0.00012 -0.00003 0.00008 0.00005 1.90830 A16 1.91690 -0.00015 0.00010 -0.00012 -0.00002 1.91688 A17 1.88297 0.00007 0.00005 0.00002 0.00007 1.88304 A18 1.85987 0.00000 -0.00018 -0.00012 -0.00030 1.85957 A19 2.05615 0.00009 -0.00027 0.00013 -0.00013 2.05602 A20 2.02625 -0.00006 0.00010 0.00008 0.00018 2.02643 A21 2.08563 0.00002 0.00002 0.00008 0.00010 2.08573 A22 2.05358 -0.00009 0.00000 0.00005 0.00005 2.05363 A23 2.12821 0.00003 0.00011 -0.00005 0.00006 2.12827 A24 2.09479 0.00005 -0.00010 -0.00001 -0.00011 2.09468 A25 1.85152 -0.00475 -0.00032 -0.00002 -0.00033 1.85120 A26 1.91086 0.00005 0.00004 -0.00006 -0.00002 1.91084 A27 2.02176 -0.00001 -0.00007 0.00010 0.00003 2.02179 A28 2.35048 -0.00005 0.00003 -0.00004 -0.00002 2.35046 A29 1.88890 -0.00013 -0.00001 0.00001 0.00000 1.88889 A30 1.55151 0.00069 -0.00012 0.00080 0.00068 1.55219 A31 1.57462 -0.00163 0.00029 0.00089 0.00118 1.57580 A32 1.57243 0.00066 -0.00039 -0.00161 -0.00201 1.57042 A33 1.91082 0.00018 0.00000 0.00002 0.00002 1.91084 A34 2.02214 0.00005 -0.00019 0.00003 -0.00017 2.02197 A35 2.35016 -0.00024 0.00019 -0.00005 0.00014 2.35031 A36 1.85687 -0.00021 0.00001 -0.00003 -0.00002 1.85685 A37 2.08093 0.00005 0.00039 -0.00007 0.00032 2.08125 A38 2.14929 0.00004 -0.00017 0.00012 -0.00005 2.14924 A39 1.85696 0.00009 -0.00003 0.00007 0.00004 1.85700 A40 2.08123 -0.00002 -0.00002 0.00001 -0.00001 2.08122 A41 2.14993 -0.00005 -0.00016 0.00022 0.00006 2.14999 D1 -0.68119 0.00000 0.00013 -0.00002 0.00011 -0.68107 D2 2.97895 0.00009 0.00016 -0.00003 0.00013 2.97907 D3 2.58145 -0.00005 0.00010 0.00029 0.00039 2.58184 D4 -0.04160 0.00004 0.00013 0.00028 0.00041 -0.04119 D5 0.00055 -0.00010 -0.00006 0.00004 -0.00002 0.00053 D6 -3.01778 -0.00003 -0.00017 0.00017 0.00000 -3.01778 D7 3.01863 -0.00004 -0.00006 -0.00027 -0.00033 3.01830 D8 0.00030 0.00002 -0.00016 -0.00015 -0.00031 -0.00001 D9 0.65142 0.00016 -0.00046 0.00040 -0.00007 0.65135 D10 2.80155 0.00004 -0.00006 0.00018 0.00012 2.80167 D11 -1.46120 0.00019 -0.00053 0.00011 -0.00042 -1.46162 D12 -2.99128 0.00007 -0.00058 0.00043 -0.00015 -2.99143 D13 -0.84115 -0.00005 -0.00017 0.00021 0.00004 -0.84111 D14 1.17929 0.00009 -0.00064 0.00014 -0.00050 1.17879 D15 -0.00030 -0.00031 0.00071 -0.00075 -0.00004 -0.00034 D16 2.14879 -0.00036 0.00088 -0.00082 0.00006 2.14885 D17 -2.09869 -0.00039 0.00068 -0.00092 -0.00024 -2.09893 D18 -2.15012 0.00052 0.00020 -0.00029 -0.00010 -2.15022 D19 -0.00103 0.00047 0.00036 -0.00036 0.00000 -0.00103 D20 2.03467 0.00044 0.00016 -0.00045 -0.00029 2.03438 D21 2.09776 0.00016 0.00084 -0.00042 0.00042 2.09818 D22 -2.03633 0.00011 0.00100 -0.00048 0.00052 -2.03581 D23 -0.00063 0.00008 0.00080 -0.00058 0.00022 -0.00040 D24 -0.71623 0.00141 0.00035 -0.00055 -0.00021 -0.71643 D25 1.46660 0.00096 0.00077 -0.00081 -0.00004 1.46656 D26 -2.75109 0.00101 0.00045 -0.00061 -0.00017 -2.75126 D27 -0.65092 0.00019 -0.00067 0.00085 0.00019 -0.65073 D28 2.98937 0.00007 -0.00038 0.00025 -0.00013 2.98924 D29 -2.80073 0.00012 -0.00081 0.00085 0.00004 -2.80069 D30 0.83956 0.00001 -0.00052 0.00025 -0.00028 0.83928 D31 1.46184 0.00016 -0.00068 0.00105 0.00037 1.46221 D32 -1.18106 0.00004 -0.00040 0.00044 0.00005 -1.18101 D33 0.68050 0.00000 0.00031 -0.00051 -0.00020 0.68030 D34 -2.58189 -0.00006 0.00042 -0.00063 -0.00021 -2.58210 D35 -2.97720 0.00010 0.00003 0.00012 0.00015 -2.97704 D36 0.04360 0.00004 0.00015 -0.00001 0.00014 0.04374 D37 -1.83589 0.00033 -0.00059 0.00054 -0.00005 -1.83594 D38 0.07492 0.00054 -0.00059 0.00054 -0.00006 0.07487 D39 2.42510 0.00029 -0.00039 0.00048 0.00008 2.42518 D40 -0.02437 -0.00031 0.00012 0.00002 0.00014 -0.02422 D41 3.12931 -0.00018 0.00017 0.00000 0.00017 3.12948 D42 0.01314 0.00011 0.00018 0.00048 0.00066 0.01380 D43 2.54289 0.00012 -0.00016 0.00096 0.00080 2.54369 D44 3.13945 -0.00006 0.00011 0.00051 0.00062 3.14007 D45 -0.61399 -0.00005 -0.00023 0.00099 0.00076 -0.61323 D46 1.59412 -0.00109 -0.00011 0.00072 0.00062 1.59474 D47 0.02609 0.00039 -0.00037 -0.00050 -0.00088 0.02521 D48 -3.12581 -0.00003 -0.00060 -0.00068 -0.00128 -3.12708 D49 -1.56938 -0.00048 0.00051 -0.00037 0.00014 -1.56924 D50 2.18570 -0.00031 0.00027 -0.00046 -0.00019 2.18551 D51 -0.01769 -0.00032 0.00049 0.00079 0.00128 -0.01641 D52 -2.54580 -0.00015 0.00025 0.00071 0.00096 -2.54484 D53 3.13694 0.00020 0.00077 0.00102 0.00179 3.13873 D54 0.60883 0.00037 0.00053 0.00093 0.00147 0.61030 D55 0.00268 0.00013 -0.00039 -0.00075 -0.00114 0.00154 D56 -2.49691 0.00010 -0.00010 -0.00116 -0.00126 -2.49816 D57 2.50070 -0.00005 0.00010 -0.00074 -0.00064 2.50006 D58 0.00112 -0.00007 0.00040 -0.00115 -0.00076 0.00036 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005968 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-5.269956D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992945 1.089268 -1.044487 2 6 0 -0.202536 1.734491 -0.615359 3 6 0 -1.504294 1.138073 -1.036304 4 6 0 -1.488177 -0.384895 -1.048685 5 6 0 -0.173715 -0.959912 -0.637661 6 6 0 1.007671 -0.282423 -1.055496 7 1 0 1.896877 1.682007 -1.242154 8 1 0 -0.200321 2.823564 -0.446750 9 1 0 -2.327625 1.506518 -0.365647 10 1 0 -2.302796 -0.781744 -0.383352 11 1 0 -0.148293 -2.050922 -0.484529 12 1 0 1.924112 -0.852329 -1.262507 13 1 0 -1.716067 -0.751460 -2.087731 14 1 0 -1.739669 1.516569 -2.069469 15 6 0 -1.382840 -0.783576 1.893453 16 8 0 -2.167598 0.347663 2.189917 17 6 0 -1.404157 1.498202 1.912980 18 6 0 -0.075307 1.095438 1.380993 19 6 0 -0.061429 -0.347087 1.369982 20 1 0 0.803763 1.700470 1.624091 21 1 0 0.828625 -0.939413 1.604137 22 8 0 -1.950785 2.566830 2.137918 23 8 0 -1.910537 -1.865831 2.097611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424654 0.000000 3 C 2.497729 1.492475 0.000000 4 C 2.886025 2.516435 1.523104 0.000000 5 C 2.392852 2.694649 2.516127 1.492446 0.000000 6 C 1.371815 2.392961 2.885852 2.497960 1.424517 7 H 1.098865 2.191611 3.450536 3.970908 3.410645 8 H 2.188368 1.102049 2.211063 3.509289 3.788382 9 H 3.414836 2.151820 1.124014 2.179142 3.285818 10 H 3.847037 3.285781 2.179368 1.124171 2.151605 11 H 3.387738 3.788062 3.508972 2.211155 1.101998 12 H 2.164349 3.410729 3.970747 3.450787 2.191548 13 H 3.437351 3.261688 2.172712 1.125130 2.127206 14 H 2.949636 2.127135 1.125207 2.172743 3.261172 15 C 4.217036 3.745386 3.505847 2.970895 2.810626 16 O 4.582617 3.695178 3.387215 3.389219 3.698719 17 C 3.828829 2.809310 2.972877 3.510638 3.749944 18 C 2.650312 2.100000 2.808407 3.176622 2.882553 19 C 3.000747 2.880010 3.174550 2.808379 2.102092 20 H 2.744205 2.455388 3.566668 4.092123 3.626102 21 H 3.340323 3.624806 4.090279 3.565463 2.455762 22 O 4.580004 3.365961 3.509471 4.368195 4.826979 23 O 5.199577 4.820767 4.360034 3.502962 3.364366 6 7 8 9 10 6 C 0.000000 7 H 2.164374 0.000000 8 H 3.387768 2.516755 0.000000 9 H 3.847129 4.318041 2.503319 0.000000 10 H 3.414716 4.944174 4.174046 2.288465 0.000000 11 H 2.188571 4.323364 4.874910 4.173608 2.502585 12 H 1.098868 2.534565 4.323293 4.944268 4.317945 13 H 2.950297 4.437356 4.215578 2.904831 1.802796 14 H 3.436916 3.733134 2.590568 1.802443 2.905571 15 C 3.829098 5.164075 4.459412 3.352713 2.455639 16 O 4.583890 5.484482 4.117314 2.810598 2.813459 17 C 4.218932 4.570063 2.962116 2.458659 3.358399 18 C 3.001303 3.333837 2.518470 2.879700 3.405647 19 C 2.651433 3.843883 3.656889 3.403514 2.878686 20 H 3.339705 3.067669 2.560841 3.715140 4.454427 21 H 2.745422 4.014272 4.407364 4.452476 3.712245 22 O 5.202749 5.197335 3.132178 2.744832 4.206383 23 O 4.578777 6.183655 5.602592 4.196944 2.735743 11 12 13 14 15 11 H 0.000000 12 H 2.517288 0.000000 13 H 2.591674 3.733908 0.000000 14 H 4.215626 4.436909 2.268225 0.000000 15 C 2.963961 4.571733 3.995234 4.595948 0.000000 16 O 4.121100 5.486466 4.439620 4.437548 1.408346 17 C 4.463353 5.165858 4.600430 3.996599 2.281961 18 C 3.658563 3.844421 4.258541 3.853977 2.345837 19 C 2.519882 3.335812 3.854493 4.256704 1.486833 20 H 4.407451 4.013030 5.112643 4.488346 3.320282 21 H 2.559755 3.070070 4.487836 5.111102 2.235747 22 O 5.608015 6.186143 5.377941 4.341626 3.406985 23 O 3.131647 5.198280 4.335519 5.369765 1.221237 16 17 18 19 20 16 O 0.000000 17 C 1.408288 0.000000 18 C 2.364574 1.486967 0.000000 19 C 2.364513 2.345817 1.442634 0.000000 20 H 3.313493 2.235907 1.094497 2.237325 0.000000 21 H 3.313164 3.320039 2.237745 1.094474 2.640075 22 O 2.230340 1.221215 2.501069 3.556727 2.932940 23 O 2.230281 3.406938 3.556786 2.501045 4.506679 21 22 23 21 H 0.000000 22 O 4.505971 0.000000 23 O 2.933390 4.433027 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337470 0.692255 -0.663141 2 6 0 -1.338809 1.349097 0.112018 3 6 0 -0.987284 0.759203 1.437136 4 6 0 -0.991504 -0.763891 1.433799 5 6 0 -1.346776 -1.345534 0.106068 6 6 0 -2.341264 -0.679551 -0.666400 7 1 0 -2.996269 1.277037 -1.320041 8 1 0 -1.208539 2.439274 0.016852 9 1 0 0.017396 1.138271 1.769302 10 1 0 0.011481 -1.150179 1.763288 11 1 0 -1.220726 -2.435605 0.004801 12 1 0 -3.003305 -1.257510 -1.326079 13 1 0 -1.741025 -1.136031 2.185895 14 1 0 -1.735103 1.132182 2.190623 15 6 0 1.435415 -1.142799 -0.237342 16 8 0 2.096503 -0.003865 0.261888 17 6 0 1.441039 1.139154 -0.235254 18 6 0 0.281549 0.723075 -1.068040 19 6 0 0.278902 -0.719555 -1.070416 20 1 0 0.007494 1.323403 -1.941209 21 1 0 0.003105 -1.316665 -1.945213 22 8 0 1.914316 2.213256 0.101908 23 8 0 1.902018 -2.219753 0.100107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2289023 0.8706430 0.6680681 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 469.8635624723 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) = -0.542217480447E-01 A.U. after 11 cycles Convg = 0.8160D-08 -V/T = 0.9988 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 -0.000017936 -0.000025982 0.000044439 2 6 0.001809469 -0.008485389 0.026644025 3 6 -0.000090958 0.000003201 -0.000091939 4 6 -0.000015016 0.000003216 0.000002731 5 6 0.001546996 0.008190903 0.026817609 6 6 -0.000044473 0.000019789 0.000008588 7 1 0.000000247 -0.000017817 -0.000009657 8 1 -0.000019474 -0.000009724 0.000009794 9 1 -0.000003655 0.000033633 0.000105417 10 1 0.000016999 -0.000001709 -0.000010938 11 1 -0.000001652 0.000003665 -0.000018810 12 1 0.000000298 0.000013653 0.000001825 13 1 0.000004409 -0.000000618 -0.000008282 14 1 0.000029040 -0.000023043 0.000006671 15 6 -0.000025674 0.000031885 -0.000025971 16 8 0.000035551 0.000013162 0.000018304 17 6 0.000009191 -0.000036194 0.000017164 18 6 -0.001710605 0.008386267 -0.026707523 19 6 -0.001520189 -0.008147235 -0.026768633 20 1 -0.000023793 0.000047450 0.000006267 21 1 -0.000010584 0.000003285 0.000003265 22 8 0.000001008 -0.000010412 -0.000059004 23 8 0.000030802 0.000008014 0.000014655 ------------------------------------------------------------------- Cartesian Forces: Max 0.026817609 RMS 0.006752021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028131412 RMS 0.003504083 Search for a local minimum. Step number 21 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -6.41D-07 DEPred=-5.27D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.77D-03 DXMaxT set to 1.75D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 0 Eigenvalues --- 0.00218 0.00888 0.01247 0.01523 0.01702 Eigenvalues --- 0.01964 0.02143 0.02290 0.02372 0.02452 Eigenvalues --- 0.02529 0.02812 0.03854 0.04111 0.04381 Eigenvalues --- 0.04677 0.05437 0.06357 0.07425 0.08931 Eigenvalues --- 0.09687 0.10626 0.11326 0.12288 0.13061 Eigenvalues --- 0.14088 0.14607 0.15632 0.15800 0.16389 Eigenvalues --- 0.17193 0.20013 0.21198 0.22054 0.24565 Eigenvalues --- 0.26060 0.27341 0.30423 0.31061 0.31300 Eigenvalues --- 0.31426 0.32497 0.32888 0.33238 0.33473 Eigenvalues --- 0.33625 0.33700 0.34149 0.34663 0.35121 Eigenvalues --- 0.36412 0.41177 0.45085 0.49012 0.51029 Eigenvalues --- 0.52985 0.64397 0.68791 0.89493 1.06425 Eigenvalues --- 1.086751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.86794181D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34667 -0.21718 -0.15406 -0.03524 0.05980 Iteration 1 RMS(Cart)= 0.00080489 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69221 0.00005 0.00005 -0.00010 -0.00005 2.69215 R2 2.59235 -0.00007 0.00000 -0.00005 -0.00005 2.59230 R3 2.07655 -0.00001 0.00002 -0.00002 0.00000 2.07655 R4 2.82037 0.00040 -0.00012 0.00011 -0.00002 2.82035 R5 2.08257 -0.00001 0.00000 -0.00002 -0.00002 2.08255 R6 3.96842 -0.02656 0.00000 0.00000 0.00000 3.96842 R7 2.87825 0.00004 -0.00007 -0.00002 -0.00009 2.87816 R8 2.12408 -0.00054 0.00010 0.00010 0.00020 2.12428 R9 2.12633 -0.00002 0.00002 -0.00006 -0.00004 2.12629 R10 2.82031 -0.00001 -0.00003 -0.00001 -0.00004 2.82028 R11 2.12438 -0.00002 0.00007 -0.00004 0.00003 2.12440 R12 2.12619 0.00001 -0.00001 0.00002 0.00001 2.12620 R13 2.69195 -0.00014 0.00011 -0.00012 -0.00001 2.69194 R14 2.08247 -0.00001 -0.00002 -0.00002 -0.00004 2.08244 R15 3.97238 -0.02813 0.00000 0.00000 0.00000 3.97238 R16 2.07656 -0.00001 0.00004 -0.00002 0.00002 2.07658 R17 4.64619 -0.00132 -0.00197 -0.00152 -0.00348 4.64271 R18 2.66139 0.00000 0.00005 -0.00010 -0.00004 2.66134 R19 2.80971 0.00006 0.00005 -0.00011 -0.00006 2.80964 R20 2.30780 -0.00002 0.00002 -0.00005 -0.00003 2.30777 R21 2.66128 -0.00011 0.00006 -0.00008 -0.00002 2.66126 R22 2.80996 0.00018 0.00000 -0.00006 -0.00006 2.80990 R23 2.30776 -0.00002 -0.00004 -0.00001 -0.00004 2.30772 R24 2.72618 -0.00005 -0.00002 -0.00013 -0.00016 2.72603 R25 2.06830 0.00001 -0.00002 0.00002 0.00000 2.06830 R26 2.06826 -0.00001 0.00001 -0.00004 -0.00003 2.06823 A1 2.05362 0.00010 0.00001 0.00001 0.00002 2.05364 A2 2.09459 -0.00003 -0.00005 0.00008 0.00003 2.09462 A3 2.12832 -0.00006 0.00001 -0.00006 -0.00005 2.12827 A4 2.05552 -0.00004 0.00004 0.00003 0.00007 2.05560 A5 2.08514 -0.00001 0.00000 0.00013 0.00013 2.08527 A6 2.02619 0.00001 0.00005 -0.00005 0.00000 2.02619 A7 1.97430 -0.00021 0.00011 -0.00006 0.00004 1.97435 A8 1.91730 -0.00073 -0.00011 0.00002 -0.00009 1.91721 A9 1.88284 0.00059 0.00019 -0.00012 0.00007 1.88291 A10 1.91810 0.00041 -0.00004 0.00012 0.00008 1.91818 A11 1.90826 -0.00025 0.00004 -0.00010 -0.00006 1.90820 A12 1.85914 0.00021 -0.00019 0.00016 -0.00004 1.85910 A13 1.97396 0.00012 0.00002 0.00006 0.00008 1.97404 A14 1.91825 0.00006 0.00009 0.00000 0.00008 1.91833 A15 1.90830 -0.00012 0.00003 -0.00001 0.00002 1.90832 A16 1.91688 -0.00014 0.00000 -0.00007 -0.00007 1.91681 A17 1.88304 0.00006 0.00004 0.00000 0.00004 1.88309 A18 1.85957 0.00002 -0.00019 0.00003 -0.00016 1.85941 A19 2.05602 0.00012 -0.00019 0.00006 -0.00013 2.05589 A20 2.02643 -0.00008 0.00006 -0.00009 -0.00003 2.02640 A21 2.08573 0.00000 0.00005 -0.00010 -0.00005 2.08568 A22 2.05363 -0.00007 0.00005 0.00005 0.00010 2.05374 A23 2.12827 0.00002 -0.00002 -0.00006 -0.00009 2.12819 A24 2.09468 0.00005 -0.00004 0.00001 -0.00003 2.09465 A25 1.85120 -0.00468 0.00035 -0.00013 0.00022 1.85142 A26 1.91084 0.00006 0.00000 0.00005 0.00005 1.91089 A27 2.02179 -0.00001 0.00005 0.00001 0.00006 2.02185 A28 2.35046 -0.00005 -0.00005 -0.00006 -0.00011 2.35036 A29 1.88889 -0.00015 0.00001 -0.00006 -0.00005 1.88885 A30 1.55219 0.00066 -0.00014 0.00099 0.00085 1.55305 A31 1.57580 -0.00170 0.00037 0.00038 0.00075 1.57655 A32 1.57042 0.00073 -0.00049 -0.00156 -0.00204 1.56837 A33 1.91084 0.00020 -0.00004 0.00002 -0.00002 1.91082 A34 2.02197 0.00008 -0.00006 0.00000 -0.00006 2.02192 A35 2.35031 -0.00028 0.00010 -0.00003 0.00007 2.35037 A36 1.85685 -0.00019 0.00007 0.00000 0.00007 1.85692 A37 2.08125 0.00002 0.00003 -0.00015 -0.00012 2.08113 A38 2.14924 0.00004 0.00009 0.00023 0.00032 2.14956 A39 1.85700 0.00007 -0.00003 -0.00001 -0.00004 1.85696 A40 2.08122 -0.00001 -0.00009 0.00004 -0.00005 2.08117 A41 2.14999 -0.00004 0.00002 0.00007 0.00008 2.15007 D1 -0.68107 -0.00001 0.00021 0.00016 0.00037 -0.68071 D2 2.97907 0.00007 0.00000 -0.00006 -0.00005 2.97902 D3 2.58184 -0.00006 0.00049 -0.00006 0.00043 2.58227 D4 -0.04119 0.00002 0.00028 -0.00027 0.00001 -0.04119 D5 0.00053 -0.00009 0.00001 -0.00022 -0.00021 0.00032 D6 -3.01778 -0.00003 0.00013 -0.00020 -0.00007 -3.01785 D7 3.01830 -0.00004 -0.00028 0.00001 -0.00026 3.01804 D8 -0.00001 0.00002 -0.00016 0.00003 -0.00013 -0.00013 D9 0.65135 0.00016 -0.00055 0.00017 -0.00039 0.65096 D10 2.80167 0.00000 -0.00061 0.00029 -0.00032 2.80135 D11 -1.46162 0.00020 -0.00080 0.00041 -0.00038 -1.46201 D12 -2.99143 0.00008 -0.00037 0.00043 0.00006 -2.99137 D13 -0.84111 -0.00008 -0.00042 0.00055 0.00012 -0.84098 D14 1.17879 0.00012 -0.00061 0.00067 0.00006 1.17885 D15 -0.00034 -0.00030 0.00067 -0.00040 0.00027 -0.00008 D16 2.14885 -0.00035 0.00075 -0.00046 0.00029 2.14914 D17 -2.09893 -0.00036 0.00058 -0.00043 0.00015 -2.09878 D18 -2.15022 0.00049 0.00077 -0.00046 0.00030 -2.14992 D19 -0.00103 0.00044 0.00084 -0.00052 0.00032 -0.00070 D20 2.03438 0.00043 0.00068 -0.00049 0.00018 2.03456 D21 2.09818 0.00014 0.00100 -0.00066 0.00034 2.09852 D22 -2.03581 0.00009 0.00108 -0.00072 0.00036 -2.03545 D23 -0.00040 0.00008 0.00091 -0.00069 0.00022 -0.00018 D24 -0.71643 0.00146 0.00044 -0.00091 -0.00047 -0.71690 D25 1.46656 0.00097 0.00048 -0.00090 -0.00043 1.46613 D26 -2.75126 0.00101 0.00039 -0.00087 -0.00048 -2.75174 D27 -0.65073 0.00017 -0.00045 0.00039 -0.00006 -0.65080 D28 2.98924 0.00008 -0.00031 0.00067 0.00036 2.98959 D29 -2.80069 0.00011 -0.00058 0.00041 -0.00017 -2.80086 D30 0.83928 0.00002 -0.00044 0.00069 0.00025 0.83953 D31 1.46221 0.00013 -0.00037 0.00041 0.00004 1.46224 D32 -1.18101 0.00004 -0.00023 0.00069 0.00046 -1.18055 D33 0.68030 0.00002 0.00008 -0.00005 0.00004 0.68034 D34 -2.58210 -0.00004 -0.00003 -0.00007 -0.00010 -2.58220 D35 -2.97704 0.00009 -0.00006 -0.00033 -0.00039 -2.97744 D36 0.04374 0.00003 -0.00018 -0.00036 -0.00053 0.04321 D37 -1.83594 0.00040 -0.00065 0.00117 0.00052 -1.83542 D38 0.07487 0.00062 -0.00069 0.00118 0.00049 0.07535 D39 2.42518 0.00034 -0.00060 0.00114 0.00054 2.42573 D40 -0.02422 -0.00032 -0.00007 -0.00012 -0.00019 -0.02441 D41 3.12948 -0.00019 -0.00013 -0.00047 -0.00059 3.12888 D42 0.01380 0.00010 0.00031 0.00030 0.00061 0.01440 D43 2.54369 0.00011 0.00017 0.00045 0.00062 2.54431 D44 3.14007 -0.00006 0.00038 0.00075 0.00113 3.14119 D45 -0.61323 -0.00005 0.00024 0.00090 0.00114 -0.61208 D46 1.59474 -0.00116 0.00015 0.00064 0.00080 1.59553 D47 0.02521 0.00041 -0.00019 -0.00011 -0.00030 0.02491 D48 -3.12708 -0.00003 -0.00045 -0.00061 -0.00106 -3.12814 D49 -1.56924 -0.00044 0.00039 -0.00089 -0.00050 -1.56974 D50 2.18551 -0.00029 0.00012 -0.00110 -0.00098 2.18453 D51 -0.01641 -0.00034 0.00038 0.00030 0.00068 -0.01573 D52 -2.54484 -0.00019 0.00010 0.00009 0.00019 -2.54465 D53 3.13873 0.00021 0.00071 0.00092 0.00164 3.14037 D54 0.61030 0.00037 0.00044 0.00072 0.00115 0.61145 D55 0.00154 0.00014 -0.00040 -0.00035 -0.00075 0.00078 D56 -2.49816 0.00011 -0.00021 -0.00050 -0.00071 -2.49888 D57 2.50006 -0.00004 -0.00014 -0.00031 -0.00045 2.49962 D58 0.00036 -0.00007 0.00005 -0.00046 -0.00040 -0.00004 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005297 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-2.907798D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993101 1.089124 -1.044373 2 6 0 -0.202193 1.734684 -0.615320 3 6 0 -1.504149 1.138511 -1.035962 4 6 0 -1.488338 -0.384410 -1.048506 5 6 0 -0.174050 -0.959835 -0.637572 6 6 0 1.007417 -0.282543 -1.055475 7 1 0 1.897270 1.681556 -1.241873 8 1 0 -0.199774 2.823719 -0.446557 9 1 0 -2.327258 1.507168 -0.364969 10 1 0 -2.303033 -0.781257 -0.383240 11 1 0 -0.148875 -2.050901 -0.484931 12 1 0 1.923749 -0.852632 -1.262520 13 1 0 -1.716430 -0.750839 -2.087560 14 1 0 -1.739807 1.517089 -2.069010 15 6 0 -1.382262 -0.783972 1.893790 16 8 0 -2.167595 0.347052 2.189443 17 6 0 -1.404586 1.497740 1.911988 18 6 0 -0.075341 1.095194 1.380916 19 6 0 -0.061053 -0.347247 1.370103 20 1 0 0.803293 1.700798 1.624171 21 1 0 0.829127 -0.939354 1.604254 22 8 0 -1.952172 2.566231 2.135115 23 8 0 -1.909192 -1.866373 2.099042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424627 0.000000 3 C 2.497753 1.492465 0.000000 4 C 2.885977 2.516422 1.523056 0.000000 5 C 2.392898 2.694758 2.516135 1.492426 0.000000 6 C 1.371786 2.392926 2.885783 2.497843 1.424511 7 H 1.098865 2.191605 3.450645 3.970888 3.410644 8 H 2.188414 1.102037 2.211045 3.509250 3.788460 9 H 3.414840 2.151823 1.124121 2.179238 3.285837 10 H 3.847066 3.285932 2.179397 1.124186 2.151545 11 H 3.387748 3.788205 3.508953 2.211101 1.101979 12 H 2.164280 3.410674 3.970701 3.450707 2.191533 13 H 3.437334 3.261630 2.172686 1.125135 2.127224 14 H 2.949885 2.127162 1.125186 2.172640 3.261252 15 C 4.217065 3.745907 3.506315 2.971197 2.810427 16 O 4.582383 3.695270 3.386711 3.388325 3.697863 17 C 3.828307 2.808768 2.971425 3.509135 3.748886 18 C 2.650214 2.100000 2.807966 3.176143 2.882218 19 C 3.000682 2.880323 3.174769 2.808594 2.102092 20 H 2.744321 2.455091 3.566058 4.091806 3.626244 21 H 3.340184 3.624997 4.090531 3.565915 2.456129 22 O 4.578823 3.364341 3.506400 4.365418 4.825210 23 O 5.199934 4.821744 4.361380 3.504339 3.364756 6 7 8 9 10 6 C 0.000000 7 H 2.164316 0.000000 8 H 3.387765 2.516875 0.000000 9 H 3.847067 4.318102 2.503228 0.000000 10 H 3.414630 4.944213 4.174154 2.288626 0.000000 11 H 2.188521 4.323298 4.875037 4.173679 2.502546 12 H 1.098879 2.534410 4.323275 4.944221 4.317861 13 H 2.950228 4.437405 4.215519 2.905000 1.802702 14 H 3.437029 3.733568 2.590625 1.802485 2.905415 15 C 3.828859 5.163965 4.459925 3.353257 2.456155 16 O 4.583294 5.484337 4.117607 2.810051 2.812495 17 C 4.218175 4.569779 2.961845 2.456816 3.356949 18 C 3.001088 3.333772 2.518520 2.879057 3.405280 19 C 2.651272 3.843629 3.657119 3.403677 2.879072 20 H 3.340031 3.067795 2.560275 3.714098 4.454162 21 H 2.745423 4.013793 4.407401 4.452648 3.712891 22 O 5.201398 5.196624 3.130851 2.740935 4.203676 23 O 4.578876 6.183741 5.603494 4.198441 2.737574 11 12 13 14 15 11 H 0.000000 12 H 2.517194 0.000000 13 H 2.591488 3.733894 0.000000 14 H 4.215557 4.437076 2.268124 0.000000 15 C 2.963894 4.571293 3.995487 4.596358 0.000000 16 O 4.120399 5.485835 4.438657 4.436938 1.408323 17 C 4.462609 5.165226 4.598885 3.995134 2.281893 18 C 3.658511 3.844235 4.258091 3.853626 2.345708 19 C 2.520179 3.335500 3.854685 4.256931 1.486799 20 H 4.407968 4.013528 5.112385 4.487839 3.320154 21 H 2.560609 3.069872 4.488306 5.111399 2.235669 22 O 5.606642 6.185088 5.374897 4.338256 3.406889 23 O 3.132041 5.198000 4.336958 5.371142 1.221219 16 17 18 19 20 16 O 0.000000 17 C 1.408277 0.000000 18 C 2.364520 1.486934 0.000000 19 C 2.364506 2.345783 1.442552 0.000000 20 H 3.313357 2.235800 1.094498 2.237438 0.000000 21 H 3.313250 3.320181 2.237706 1.094458 2.640353 22 O 2.230272 1.221192 2.501052 3.556674 2.933023 23 O 2.230290 3.406886 3.556626 2.500942 4.506416 21 22 23 21 H 0.000000 22 O 4.506281 0.000000 23 O 2.933014 4.432959 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338110 0.689234 -0.663825 2 6 0 -1.340144 1.348257 0.110327 3 6 0 -0.987491 0.760452 1.436062 4 6 0 -0.990202 -0.762601 1.434789 5 6 0 -1.345078 -1.346495 0.107964 6 6 0 -2.340427 -0.682550 -0.665141 7 1 0 -2.997558 1.272326 -1.321575 8 1 0 -1.210928 2.438415 0.013658 9 1 0 0.017028 1.141083 1.767284 10 1 0 0.013192 -1.147538 1.764666 11 1 0 -1.218263 -2.436613 0.008381 12 1 0 -3.001969 -1.262079 -1.323959 13 1 0 -1.739150 -1.134485 2.187589 14 1 0 -1.735315 1.133636 2.189413 15 6 0 1.436586 -1.141917 -0.236986 16 8 0 2.096265 -0.001994 0.261783 17 6 0 1.439410 1.139974 -0.235908 18 6 0 0.280761 0.722048 -1.068880 19 6 0 0.279464 -0.720503 -1.070082 20 1 0 0.006355 1.321701 -1.942404 21 1 0 0.004046 -1.318650 -1.944268 22 8 0 1.910682 2.214775 0.101755 23 8 0 1.904797 -2.218180 0.100374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2289113 0.8708533 0.6681971 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 469.8810785698 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) = -0.542220911973E-01 A.U. after 11 cycles Convg = 0.8817D-08 -V/T = 0.9988 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 -0.000024146 0.000021032 0.000035411 2 6 0.001798599 -0.008520694 0.026629731 3 6 -0.000133844 0.000042461 -0.000079918 4 6 -0.000059087 -0.000034667 0.000025019 5 6 0.001591218 0.008199951 0.026765384 6 6 -0.000014041 -0.000039457 0.000014898 7 1 -0.000001278 -0.000012343 -0.000015016 8 1 -0.000015022 -0.000003932 0.000007416 9 1 0.000027312 0.000009408 0.000053931 10 1 0.000019205 0.000013090 -0.000002841 11 1 -0.000000307 -0.000005566 0.000005538 12 1 -0.000002455 0.000011559 0.000001720 13 1 0.000015193 0.000001333 -0.000012871 14 1 0.000027475 -0.000012182 -0.000003543 15 6 -0.000022331 0.000009235 0.000004326 16 8 0.000016553 -0.000000119 0.000031574 17 6 -0.000008576 -0.000066093 -0.000009998 18 6 -0.001672514 0.008493983 -0.026673718 19 6 -0.001520746 -0.008155688 -0.026773396 20 1 -0.000008633 0.000024791 0.000013117 21 1 0.000000624 -0.000003779 -0.000011127 22 8 -0.000008957 0.000054551 -0.000009384 23 8 -0.000004241 -0.000026873 0.000003749 ------------------------------------------------------------------- Cartesian Forces: Max 0.026773396 RMS 0.006749412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028126914 RMS 0.003500873 Search for a local minimum. Step number 22 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 DE= -3.43D-07 DEPred=-2.91D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 5.89D-03 DXMaxT set to 1.75D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 0 Eigenvalues --- 0.00216 0.00807 0.01133 0.01543 0.01664 Eigenvalues --- 0.01966 0.02147 0.02298 0.02411 0.02509 Eigenvalues --- 0.02516 0.03003 0.03855 0.04211 0.04381 Eigenvalues --- 0.04572 0.05481 0.06389 0.07336 0.09109 Eigenvalues --- 0.09665 0.10371 0.10639 0.12271 0.13137 Eigenvalues --- 0.14009 0.14581 0.15601 0.15740 0.16049 Eigenvalues --- 0.17319 0.20099 0.21199 0.22422 0.24447 Eigenvalues --- 0.26040 0.28097 0.30402 0.31044 0.31303 Eigenvalues --- 0.31483 0.32646 0.32818 0.33310 0.33496 Eigenvalues --- 0.33676 0.33756 0.33991 0.34630 0.35204 Eigenvalues --- 0.36348 0.40760 0.45002 0.49754 0.50892 Eigenvalues --- 0.53788 0.63633 0.69659 0.86945 1.06630 Eigenvalues --- 1.110871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.85075326D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23595 -0.07049 -0.30472 0.09363 0.04563 Iteration 1 RMS(Cart)= 0.00032974 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69215 0.00006 -0.00008 -0.00001 -0.00009 2.69207 R2 2.59230 -0.00002 0.00000 0.00006 0.00006 2.59236 R3 2.07655 -0.00001 0.00000 0.00000 0.00000 2.07656 R4 2.82035 0.00040 0.00005 0.00010 0.00015 2.82050 R5 2.08255 0.00000 -0.00002 0.00001 -0.00001 2.08254 R6 3.96842 -0.02652 0.00000 0.00000 0.00000 3.96842 R7 2.87816 0.00007 -0.00002 0.00009 0.00007 2.87823 R8 2.12428 -0.00056 0.00009 -0.00005 0.00004 2.12432 R9 2.12629 -0.00001 -0.00005 0.00000 -0.00005 2.12625 R10 2.82028 0.00003 0.00002 0.00008 0.00010 2.82038 R11 2.12440 -0.00002 -0.00001 -0.00001 -0.00002 2.12439 R12 2.12620 0.00001 0.00002 0.00000 0.00001 2.12621 R13 2.69194 -0.00014 -0.00006 -0.00003 -0.00009 2.69185 R14 2.08244 0.00001 -0.00001 0.00002 0.00002 2.08246 R15 3.97238 -0.02813 0.00000 0.00000 0.00000 3.97238 R16 2.07658 -0.00001 0.00001 -0.00002 0.00000 2.07658 R17 4.64271 -0.00130 -0.00166 -0.00009 -0.00175 4.64096 R18 2.66134 0.00002 -0.00004 0.00005 0.00001 2.66136 R19 2.80964 0.00011 -0.00001 0.00012 0.00011 2.80975 R20 2.30777 0.00003 -0.00002 0.00004 0.00002 2.30779 R21 2.66126 -0.00007 -0.00001 0.00001 0.00000 2.66126 R22 2.80990 0.00019 0.00002 0.00003 0.00006 2.80995 R23 2.30772 0.00005 0.00000 0.00002 0.00002 2.30774 R24 2.72603 0.00000 -0.00010 0.00001 -0.00009 2.72594 R25 2.06830 0.00001 0.00002 0.00001 0.00003 2.06833 R26 2.06823 0.00000 -0.00002 0.00001 0.00000 2.06822 A1 2.05364 0.00010 0.00003 0.00000 0.00003 2.05367 A2 2.09462 -0.00003 0.00007 0.00003 0.00010 2.09471 A3 2.12827 -0.00006 -0.00010 -0.00001 -0.00011 2.12816 A4 2.05560 -0.00002 0.00013 -0.00002 0.00011 2.05571 A5 2.08527 -0.00002 0.00008 0.00007 0.00015 2.08542 A6 2.02619 0.00000 -0.00011 -0.00002 -0.00013 2.02606 A7 1.97435 -0.00024 -0.00001 -0.00010 -0.00011 1.97423 A8 1.91721 -0.00070 -0.00031 0.00003 -0.00028 1.91693 A9 1.88291 0.00060 0.00006 -0.00002 0.00004 1.88295 A10 1.91818 0.00041 0.00007 -0.00009 -0.00002 1.91816 A11 1.90820 -0.00024 0.00002 0.00003 0.00005 1.90826 A12 1.85910 0.00020 0.00018 0.00017 0.00035 1.85945 A13 1.97404 0.00012 0.00003 0.00004 0.00007 1.97411 A14 1.91833 0.00004 0.00003 -0.00003 -0.00001 1.91832 A15 1.90832 -0.00011 0.00003 -0.00006 -0.00003 1.90828 A16 1.91681 -0.00012 -0.00005 0.00002 -0.00003 1.91678 A17 1.88309 0.00004 -0.00002 -0.00008 -0.00009 1.88299 A18 1.85941 0.00002 -0.00002 0.00011 0.00009 1.85950 A19 2.05589 0.00013 0.00005 0.00005 0.00010 2.05599 A20 2.02640 -0.00008 -0.00003 -0.00002 -0.00005 2.02635 A21 2.08568 0.00000 0.00001 0.00000 0.00002 2.08570 A22 2.05374 -0.00010 0.00003 -0.00002 0.00001 2.05374 A23 2.12819 0.00004 -0.00009 0.00000 -0.00009 2.12810 A24 2.09465 0.00005 0.00006 0.00001 0.00007 2.09471 A25 1.85142 -0.00464 0.00049 -0.00012 0.00037 1.85180 A26 1.91089 0.00004 0.00001 -0.00003 -0.00002 1.91087 A27 2.02185 -0.00001 0.00005 0.00003 0.00007 2.02193 A28 2.35036 -0.00003 -0.00005 0.00000 -0.00005 2.35031 A29 1.88885 -0.00014 -0.00001 -0.00001 -0.00002 1.88882 A30 1.55305 0.00064 -0.00002 0.00062 0.00060 1.55365 A31 1.57655 -0.00173 0.00013 0.00012 0.00025 1.57680 A32 1.56837 0.00079 -0.00014 -0.00063 -0.00078 1.56760 A33 1.91082 0.00021 -0.00001 0.00005 0.00004 1.91086 A34 2.02192 0.00009 0.00002 0.00004 0.00007 2.02198 A35 2.35037 -0.00031 -0.00002 -0.00009 -0.00011 2.35026 A36 1.85692 -0.00021 0.00000 -0.00002 -0.00002 1.85689 A37 2.08113 0.00005 -0.00020 -0.00002 -0.00022 2.08091 A38 2.14956 0.00004 0.00021 0.00004 0.00025 2.14981 A39 1.85696 0.00008 0.00001 0.00002 0.00003 1.85699 A40 2.08117 -0.00001 -0.00008 0.00006 -0.00002 2.08115 A41 2.15007 -0.00005 0.00011 0.00003 0.00014 2.15021 D1 -0.68071 -0.00003 0.00019 -0.00006 0.00013 -0.68058 D2 2.97902 0.00006 0.00001 -0.00011 -0.00011 2.97891 D3 2.58227 -0.00007 0.00025 -0.00025 0.00000 2.58227 D4 -0.04119 0.00002 0.00007 -0.00031 -0.00024 -0.04143 D5 0.00032 -0.00009 0.00007 -0.00017 -0.00009 0.00023 D6 -3.01785 -0.00002 0.00012 -0.00008 0.00005 -3.01780 D7 3.01804 -0.00004 0.00002 0.00004 0.00006 3.01810 D8 -0.00013 0.00002 0.00007 0.00012 0.00020 0.00006 D9 0.65096 0.00017 -0.00036 0.00040 0.00003 0.65100 D10 2.80135 0.00001 -0.00051 0.00023 -0.00028 2.80106 D11 -1.46201 0.00021 -0.00043 0.00043 0.00001 -1.46200 D12 -2.99137 0.00008 -0.00013 0.00048 0.00034 -2.99103 D13 -0.84098 -0.00009 -0.00028 0.00031 0.00002 -0.84096 D14 1.17885 0.00011 -0.00020 0.00051 0.00031 1.17916 D15 -0.00008 -0.00031 0.00026 -0.00050 -0.00025 -0.00032 D16 2.14914 -0.00035 0.00023 -0.00047 -0.00024 2.14891 D17 -2.09878 -0.00036 0.00024 -0.00039 -0.00015 -2.09893 D18 -2.14992 0.00047 0.00061 -0.00040 0.00021 -2.14971 D19 -0.00070 0.00043 0.00059 -0.00037 0.00022 -0.00048 D20 2.03456 0.00042 0.00060 -0.00029 0.00030 2.03487 D21 2.09852 0.00013 0.00034 -0.00057 -0.00023 2.09829 D22 -2.03545 0.00009 0.00032 -0.00054 -0.00022 -2.03566 D23 -0.00018 0.00008 0.00033 -0.00046 -0.00013 -0.00032 D24 -0.71690 0.00146 0.00012 -0.00030 -0.00018 -0.71708 D25 1.46613 0.00095 -0.00006 -0.00047 -0.00053 1.46561 D26 -2.75174 0.00101 0.00011 -0.00038 -0.00028 -2.75202 D27 -0.65080 0.00017 0.00000 0.00033 0.00033 -0.65046 D28 2.98959 0.00007 -0.00007 0.00026 0.00019 2.98978 D29 -2.80086 0.00012 -0.00001 0.00033 0.00031 -2.80055 D30 0.83953 0.00002 -0.00008 0.00026 0.00017 0.83970 D31 1.46224 0.00013 0.00005 0.00023 0.00027 1.46252 D32 -1.18055 0.00003 -0.00002 0.00016 0.00013 -1.18042 D33 0.68034 0.00002 -0.00019 0.00003 -0.00016 0.68018 D34 -2.58220 -0.00004 -0.00025 -0.00006 -0.00031 -2.58251 D35 -2.97744 0.00010 -0.00013 0.00009 -0.00003 -2.97747 D36 0.04321 0.00004 -0.00019 0.00000 -0.00018 0.04303 D37 -1.83542 0.00041 -0.00020 0.00042 0.00021 -1.83520 D38 0.07535 0.00066 -0.00021 0.00047 0.00025 0.07561 D39 2.42573 0.00035 -0.00023 0.00037 0.00014 2.42587 D40 -0.02441 -0.00032 0.00007 0.00012 0.00020 -0.02421 D41 3.12888 -0.00017 -0.00016 0.00022 0.00006 3.12895 D42 0.01440 0.00011 -0.00001 0.00007 0.00007 0.01447 D43 2.54431 0.00013 0.00011 0.00022 0.00033 2.54465 D44 3.14119 -0.00008 0.00029 -0.00005 0.00024 3.14143 D45 -0.61208 -0.00006 0.00041 0.00010 0.00050 -0.61158 D46 1.59553 -0.00121 0.00002 0.00007 0.00009 1.59563 D47 0.02491 0.00041 -0.00011 -0.00027 -0.00038 0.02453 D48 -3.12814 -0.00002 -0.00014 -0.00033 -0.00048 -3.12862 D49 -1.56974 -0.00040 0.00008 -0.00038 -0.00030 -1.57004 D50 2.18453 -0.00025 -0.00003 -0.00039 -0.00042 2.18411 D51 -0.01573 -0.00034 0.00010 0.00031 0.00042 -0.01531 D52 -2.54465 -0.00018 0.00000 0.00031 0.00030 -2.54435 D53 3.14037 0.00020 0.00015 0.00039 0.00054 3.14091 D54 0.61145 0.00036 0.00004 0.00038 0.00042 0.61187 D55 0.00078 0.00013 -0.00006 -0.00023 -0.00029 0.00050 D56 -2.49888 0.00010 -0.00009 -0.00040 -0.00050 -2.49937 D57 2.49962 -0.00003 -0.00013 -0.00025 -0.00038 2.49924 D58 -0.00004 -0.00007 -0.00016 -0.00042 -0.00059 -0.00063 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002210 0.001800 NO RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-9.621914D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993192 1.089154 -1.044323 2 6 0 -0.202045 1.734791 -0.615381 3 6 0 -1.504165 1.138746 -1.035972 4 6 0 -1.488427 -0.384217 -1.048307 5 6 0 -0.174052 -0.959764 -0.637625 6 6 0 1.007418 -0.282545 -1.055480 7 1 0 1.897452 1.681436 -1.241861 8 1 0 -0.199677 2.823794 -0.446441 9 1 0 -2.326970 1.507517 -0.364631 10 1 0 -2.302975 -0.780922 -0.382790 11 1 0 -0.148966 -2.050851 -0.485056 12 1 0 1.923792 -0.852602 -1.262428 13 1 0 -1.716705 -0.750747 -2.087292 14 1 0 -1.739821 1.517242 -2.069022 15 6 0 -1.382188 -0.784196 1.893959 16 8 0 -2.167612 0.346811 2.189464 17 6 0 -1.404786 1.497504 1.911523 18 6 0 -0.075369 1.094998 1.380770 19 6 0 -0.061002 -0.347397 1.370115 20 1 0 0.803021 1.700912 1.624196 21 1 0 0.829195 -0.939556 1.604061 22 8 0 -1.952570 2.566056 2.133946 23 8 0 -1.908891 -1.866660 2.099528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424580 0.000000 3 C 2.497863 1.492542 0.000000 4 C 2.886048 2.516426 1.523094 0.000000 5 C 2.392891 2.694792 2.516272 1.492480 0.000000 6 C 1.371819 2.392934 2.885914 2.497925 1.424465 7 H 1.098866 2.191624 3.450783 3.970965 3.410597 8 H 2.188464 1.102032 2.211023 3.509196 3.788472 9 H 3.414744 2.151705 1.124143 2.179271 3.285887 10 H 3.847015 3.285851 2.179419 1.124178 2.151566 11 H 3.387763 3.788256 3.509074 2.211125 1.101988 12 H 2.164256 3.410638 3.970848 3.450865 2.191532 13 H 3.437522 3.261688 2.172701 1.125142 2.127205 14 H 2.950021 2.127241 1.125161 2.172695 3.261302 15 C 4.217270 3.746307 3.506718 2.971228 2.810575 16 O 4.582481 3.695551 3.386851 3.388046 3.697817 17 C 3.828064 2.808582 2.970910 3.508342 3.748470 18 C 2.650081 2.100000 2.807848 3.175724 2.881961 19 C 3.000752 2.880555 3.174995 2.808499 2.102092 20 H 2.744340 2.454997 3.565898 4.091549 3.626252 21 H 3.340135 3.625122 4.090683 3.565787 2.456027 22 O 4.578225 3.363649 3.505233 4.364203 4.824534 23 O 5.200261 4.822292 4.362067 3.504753 3.365135 6 7 8 9 10 6 C 0.000000 7 H 2.164283 0.000000 8 H 3.387824 2.517067 0.000000 9 H 3.847042 4.318046 2.502929 0.000000 10 H 3.414614 4.944168 4.173954 2.288637 0.000000 11 H 2.188496 4.323257 4.875062 4.173749 2.502584 12 H 1.098878 2.534258 4.323290 4.944206 4.317922 13 H 2.950372 4.437612 4.215579 2.905123 1.802762 14 H 3.437124 3.733753 2.590732 1.802717 2.905526 15 C 3.828977 5.164179 4.460202 3.353473 2.455900 16 O 4.583292 5.484521 4.117792 2.809988 2.811867 17 C 4.217868 4.569731 2.961643 2.455891 3.355867 18 C 3.000894 3.333786 2.518510 2.878594 3.404621 19 C 2.651272 3.843713 3.657262 3.403624 2.878725 20 H 3.340141 3.067970 2.560040 3.713445 4.453617 21 H 2.745285 4.013733 4.407488 4.452560 3.712577 22 O 5.200817 5.196277 3.130090 2.739263 4.202262 23 O 4.579122 6.184021 5.603904 4.199040 2.737888 11 12 13 14 15 11 H 0.000000 12 H 2.517227 0.000000 13 H 2.591377 3.734165 0.000000 14 H 4.215573 4.437208 2.268180 0.000000 15 C 2.963944 4.571319 3.995419 4.596709 0.000000 16 O 4.120288 5.485776 4.438310 4.437073 1.408329 17 C 4.462230 5.164919 4.598092 3.994669 2.281879 18 C 3.658290 3.843993 4.257723 3.853538 2.345742 19 C 2.520149 3.335404 3.854569 4.257109 1.486855 20 H 4.408055 4.013621 5.112220 4.487721 3.320192 21 H 2.560506 3.069603 4.488134 5.111482 2.235709 22 O 5.606067 6.184558 5.373607 4.337074 3.406921 23 O 3.132305 5.198126 4.337241 5.371796 1.221230 16 17 18 19 20 16 O 0.000000 17 C 1.408279 0.000000 18 C 2.364583 1.486963 0.000000 19 C 2.364543 2.345749 1.442506 0.000000 20 H 3.313273 2.235698 1.094513 2.237558 0.000000 21 H 3.313350 3.320312 2.237746 1.094456 2.640675 22 O 2.230330 1.221205 2.501034 3.556638 2.932849 23 O 2.230354 3.406915 3.556660 2.500979 4.506437 21 22 23 21 H 0.000000 22 O 4.506474 0.000000 23 O 2.932938 4.433064 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338473 0.687874 -0.664043 2 6 0 -1.340889 1.347799 0.109748 3 6 0 -0.987689 0.760861 1.435808 4 6 0 -0.989422 -0.762232 1.435129 5 6 0 -1.344387 -1.346990 0.108647 6 6 0 -2.340101 -0.683944 -0.664673 7 1 0 -2.998355 1.270205 -1.322035 8 1 0 -1.212054 2.437951 0.012554 9 1 0 0.016798 1.142249 1.766331 10 1 0 0.014326 -1.146386 1.764815 11 1 0 -1.217047 -2.437108 0.009627 12 1 0 -3.001354 -1.264051 -1.323272 13 1 0 -1.737954 -1.134271 2.188276 14 1 0 -1.735632 1.133908 2.189071 15 6 0 1.437292 -1.141459 -0.236831 16 8 0 2.096371 -0.001012 0.261551 17 6 0 1.438586 1.140420 -0.236146 18 6 0 0.280244 0.721601 -1.069150 19 6 0 0.279760 -0.720904 -1.069893 20 1 0 0.005729 1.321061 -1.942790 21 1 0 0.004380 -1.319613 -1.943705 22 8 0 1.908863 2.215656 0.101564 23 8 0 1.906220 -2.217407 0.100579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2288914 0.8709101 0.6682197 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 469.8843188889 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) = -0.542222177532E-01 A.U. after 11 cycles Convg = 0.2964D-08 -V/T = 0.9988 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 -0.000021131 0.000002160 0.000007562 2 6 0.001744988 -0.008541460 0.026602079 3 6 -0.000056739 0.000014750 -0.000024172 4 6 -0.000023191 -0.000026118 0.000006509 5 6 0.001539062 0.008190536 0.026750662 6 6 -0.000009570 -0.000012884 0.000016842 7 1 -0.000003664 -0.000005335 -0.000006894 8 1 -0.000003723 -0.000001520 0.000002773 9 1 0.000014867 0.000006354 0.000010372 10 1 0.000016471 0.000012007 -0.000008636 11 1 -0.000001242 -0.000000459 0.000001489 12 1 -0.000005433 0.000005828 -0.000001266 13 1 0.000008734 0.000003000 -0.000005961 14 1 0.000015573 -0.000008746 0.000004052 15 6 0.000008162 0.000002778 0.000004655 16 8 0.000024787 -0.000002562 0.000016126 17 6 -0.000005505 -0.000046114 0.000003767 18 6 -0.001699619 0.008525825 -0.026617285 19 6 -0.001537842 -0.008159617 -0.026759572 20 1 -0.000003005 0.000002878 0.000005914 21 1 -0.000000251 0.000002101 -0.000003267 22 8 -0.000006037 0.000025717 -0.000001141 23 8 0.000004311 0.000010881 -0.000004608 ------------------------------------------------------------------- Cartesian Forces: Max 0.026759572 RMS 0.006743556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028090553 RMS 0.003497260 Search for a local minimum. Step number 23 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.27D-07 DEPred=-9.62D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 3.06D-03 DXMaxT set to 1.75D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 0 Eigenvalues --- 0.00215 0.00768 0.01152 0.01580 0.01736 Eigenvalues --- 0.01944 0.02204 0.02292 0.02430 0.02463 Eigenvalues --- 0.02556 0.03010 0.03906 0.04109 0.04384 Eigenvalues --- 0.04495 0.05517 0.06021 0.07237 0.08928 Eigenvalues --- 0.09454 0.09811 0.10769 0.12233 0.13090 Eigenvalues --- 0.13928 0.14535 0.15556 0.15831 0.16287 Eigenvalues --- 0.17696 0.20119 0.21264 0.22613 0.24338 Eigenvalues --- 0.26023 0.27872 0.30599 0.31075 0.31377 Eigenvalues --- 0.31605 0.32606 0.33062 0.33487 0.33647 Eigenvalues --- 0.33720 0.33887 0.34149 0.34688 0.35187 Eigenvalues --- 0.36141 0.40359 0.44883 0.50077 0.50893 Eigenvalues --- 0.53816 0.64499 0.68447 0.84357 1.06097 Eigenvalues --- 1.096031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.83612221D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22147 -0.09944 -0.23581 0.07707 0.03671 Iteration 1 RMS(Cart)= 0.00021702 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69207 0.00006 -0.00006 -0.00001 -0.00007 2.69200 R2 2.59236 -0.00004 0.00001 -0.00002 -0.00001 2.59235 R3 2.07656 0.00000 0.00000 0.00000 -0.00001 2.07655 R4 2.82050 0.00035 0.00008 -0.00002 0.00007 2.82056 R5 2.08254 0.00000 0.00000 0.00000 -0.00001 2.08253 R6 3.96842 -0.02650 0.00000 0.00000 0.00000 3.96842 R7 2.87823 0.00005 0.00001 0.00001 0.00002 2.87825 R8 2.12432 -0.00057 0.00001 -0.00002 -0.00001 2.12431 R9 2.12625 -0.00001 -0.00003 -0.00001 -0.00005 2.12620 R10 2.82038 -0.00002 0.00002 -0.00001 0.00002 2.82040 R11 2.12439 -0.00002 -0.00002 -0.00004 -0.00005 2.12433 R12 2.12621 0.00000 0.00001 0.00000 0.00001 2.12622 R13 2.69185 -0.00013 -0.00006 0.00001 -0.00006 2.69179 R14 2.08246 0.00000 0.00000 0.00000 0.00001 2.08246 R15 3.97238 -0.02809 0.00000 0.00000 0.00000 3.97238 R16 2.07658 -0.00001 -0.00001 0.00000 -0.00001 2.07657 R17 4.64096 -0.00128 -0.00049 0.00022 -0.00027 4.64069 R18 2.66136 0.00002 -0.00002 -0.00002 -0.00003 2.66132 R19 2.80975 0.00008 0.00001 -0.00005 -0.00004 2.80971 R20 2.30779 -0.00001 0.00000 -0.00001 -0.00001 2.30778 R21 2.66126 -0.00009 -0.00002 -0.00002 -0.00004 2.66122 R22 2.80995 0.00017 0.00002 -0.00004 -0.00002 2.80994 R23 2.30774 0.00003 0.00000 0.00001 0.00001 2.30775 R24 2.72594 0.00000 -0.00005 0.00001 -0.00004 2.72590 R25 2.06833 0.00000 0.00001 -0.00001 0.00001 2.06833 R26 2.06822 0.00000 -0.00001 -0.00001 -0.00001 2.06821 A1 2.05367 0.00009 0.00001 -0.00001 0.00000 2.05367 A2 2.09471 -0.00004 0.00006 0.00000 0.00005 2.09476 A3 2.12816 -0.00005 -0.00006 0.00001 -0.00005 2.12811 A4 2.05571 -0.00003 0.00006 -0.00004 0.00002 2.05572 A5 2.08542 -0.00003 0.00007 0.00000 0.00007 2.08549 A6 2.02606 0.00001 -0.00006 -0.00001 -0.00007 2.02599 A7 1.97423 -0.00022 -0.00004 -0.00002 -0.00006 1.97417 A8 1.91693 -0.00068 -0.00010 0.00002 -0.00008 1.91685 A9 1.88295 0.00059 -0.00002 -0.00003 -0.00005 1.88290 A10 1.91816 0.00038 0.00001 0.00003 0.00004 1.91820 A11 1.90826 -0.00024 -0.00001 -0.00002 -0.00003 1.90823 A12 1.85945 0.00020 0.00017 0.00002 0.00019 1.85964 A13 1.97411 0.00012 0.00001 0.00000 0.00001 1.97412 A14 1.91832 0.00004 0.00000 -0.00003 -0.00003 1.91829 A15 1.90828 -0.00011 -0.00001 -0.00001 -0.00002 1.90826 A16 1.91678 -0.00012 -0.00001 0.00000 -0.00002 1.91676 A17 1.88299 0.00005 -0.00004 -0.00002 -0.00005 1.88294 A18 1.85950 0.00002 0.00005 0.00007 0.00012 1.85962 A19 2.05599 0.00012 0.00005 0.00001 0.00006 2.05605 A20 2.02635 -0.00007 -0.00004 0.00001 -0.00004 2.02631 A21 2.08570 0.00000 -0.00001 0.00003 0.00002 2.08571 A22 2.05374 -0.00010 0.00001 -0.00001 -0.00001 2.05374 A23 2.12810 0.00004 -0.00005 0.00001 -0.00003 2.12806 A24 2.09471 0.00005 0.00004 0.00001 0.00005 2.09476 A25 1.85180 -0.00463 0.00019 -0.00008 0.00011 1.85191 A26 1.91087 0.00005 0.00001 -0.00001 0.00000 1.91087 A27 2.02193 -0.00003 0.00002 0.00000 0.00002 2.02194 A28 2.35031 -0.00003 -0.00002 0.00001 -0.00001 2.35029 A29 1.88882 -0.00015 -0.00001 0.00001 -0.00001 1.88882 A30 1.55365 0.00062 0.00013 0.00037 0.00049 1.55414 A31 1.57680 -0.00173 -0.00003 -0.00004 -0.00007 1.57673 A32 1.56760 0.00080 -0.00010 -0.00028 -0.00038 1.56722 A33 1.91086 0.00021 0.00001 0.00001 0.00002 1.91088 A34 2.02198 0.00009 0.00003 0.00000 0.00004 2.02202 A35 2.35026 -0.00031 -0.00004 -0.00001 -0.00005 2.35021 A36 1.85689 -0.00020 -0.00001 -0.00002 -0.00002 1.85687 A37 2.08091 0.00006 -0.00012 0.00001 -0.00011 2.08079 A38 2.14981 0.00002 0.00012 -0.00005 0.00007 2.14988 A39 1.85699 0.00007 0.00000 0.00002 0.00002 1.85700 A40 2.08115 0.00000 -0.00001 0.00001 0.00000 2.08115 A41 2.15021 -0.00005 0.00005 -0.00002 0.00003 2.15024 D1 -0.68058 -0.00003 0.00008 -0.00018 -0.00010 -0.68068 D2 2.97891 0.00006 -0.00002 -0.00007 -0.00010 2.97881 D3 2.58227 -0.00007 -0.00001 -0.00015 -0.00016 2.58211 D4 -0.04143 0.00002 -0.00011 -0.00004 -0.00016 -0.04159 D5 0.00023 -0.00008 -0.00003 0.00013 0.00010 0.00033 D6 -3.01780 -0.00002 -0.00001 0.00002 0.00001 -3.01779 D7 3.01810 -0.00004 0.00007 0.00009 0.00016 3.01826 D8 0.00006 0.00002 0.00009 -0.00001 0.00008 0.00014 D9 0.65100 0.00018 -0.00006 0.00015 0.00009 0.65109 D10 2.80106 0.00000 -0.00015 0.00019 0.00005 2.80111 D11 -1.46200 0.00021 -0.00001 0.00022 0.00021 -1.46179 D12 -2.99103 0.00008 0.00008 0.00005 0.00014 -2.99089 D13 -0.84096 -0.00010 -0.00001 0.00009 0.00009 -0.84087 D14 1.17916 0.00011 0.00013 0.00012 0.00025 1.17941 D15 -0.00032 -0.00030 -0.00003 -0.00009 -0.00011 -0.00044 D16 2.14891 -0.00034 -0.00003 -0.00011 -0.00015 2.14876 D17 -2.09893 -0.00036 0.00002 -0.00005 -0.00003 -2.09896 D18 -2.14971 0.00046 0.00013 -0.00012 0.00000 -2.14971 D19 -0.00048 0.00042 0.00012 -0.00015 -0.00003 -0.00051 D20 2.03487 0.00040 0.00017 -0.00009 0.00008 2.03495 D21 2.09829 0.00014 -0.00008 -0.00016 -0.00024 2.09805 D22 -2.03566 0.00010 -0.00009 -0.00018 -0.00027 -2.03594 D23 -0.00032 0.00008 -0.00004 -0.00012 -0.00016 -0.00048 D24 -0.71708 0.00147 -0.00007 -0.00017 -0.00024 -0.71732 D25 1.46561 0.00098 -0.00018 -0.00017 -0.00035 1.46526 D26 -2.75202 0.00101 -0.00009 -0.00016 -0.00025 -2.75227 D27 -0.65046 0.00016 0.00009 0.00004 0.00012 -0.65034 D28 2.98978 0.00006 0.00011 -0.00007 0.00004 2.98982 D29 -2.80055 0.00011 0.00009 0.00008 0.00016 -2.80038 D30 0.83970 0.00002 0.00011 -0.00003 0.00008 0.83978 D31 1.46252 0.00012 0.00005 0.00001 0.00006 1.46258 D32 -1.18042 0.00003 0.00007 -0.00009 -0.00002 -1.18044 D33 0.68018 0.00002 -0.00005 -0.00006 -0.00011 0.68006 D34 -2.58251 -0.00004 -0.00008 0.00005 -0.00004 -2.58255 D35 -2.97747 0.00010 -0.00008 0.00004 -0.00004 -2.97752 D36 0.04303 0.00004 -0.00011 0.00015 0.00003 0.04306 D37 -1.83520 0.00045 0.00010 0.00024 0.00034 -1.83486 D38 0.07561 0.00069 0.00011 0.00025 0.00036 0.07597 D39 2.42587 0.00039 0.00007 0.00023 0.00031 2.42617 D40 -0.02421 -0.00033 0.00003 0.00012 0.00015 -0.02406 D41 3.12895 -0.00017 -0.00007 0.00018 0.00011 3.12905 D42 0.01447 0.00012 -0.00003 -0.00002 -0.00005 0.01442 D43 2.54465 0.00013 0.00004 -0.00002 0.00002 2.54467 D44 3.14143 -0.00008 0.00010 -0.00010 0.00001 3.14143 D45 -0.61158 -0.00007 0.00018 -0.00010 0.00008 -0.61150 D46 1.59563 -0.00121 0.00000 -0.00009 -0.00009 1.59554 D47 0.02453 0.00041 -0.00002 -0.00017 -0.00019 0.02434 D48 -3.12862 -0.00002 -0.00005 -0.00023 -0.00028 -3.12890 D49 -1.57004 -0.00038 -0.00013 -0.00022 -0.00034 -1.57038 D50 2.18411 -0.00022 -0.00016 -0.00012 -0.00028 2.18382 D51 -0.01531 -0.00034 0.00000 0.00016 0.00016 -0.01516 D52 -2.54435 -0.00018 -0.00003 0.00025 0.00022 -2.54413 D53 3.14091 0.00020 0.00004 0.00023 0.00026 3.14117 D54 0.61187 0.00036 0.00000 0.00032 0.00032 0.61219 D55 0.00050 0.00013 0.00002 -0.00008 -0.00006 0.00043 D56 -2.49937 0.00009 -0.00003 -0.00009 -0.00013 -2.49950 D57 2.49924 -0.00002 -0.00005 -0.00015 -0.00020 2.49904 D58 -0.00063 -0.00006 -0.00010 -0.00016 -0.00027 -0.00089 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.895885D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4246 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3718 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0989 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4925 -DE/DX = 0.0004 ! ! R5 R(2,8) 1.102 -DE/DX = 0.0 ! ! R6 R(2,18) 2.1 -DE/DX = -0.0265 ! ! R7 R(3,4) 1.5231 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1241 -DE/DX = -0.0006 ! ! R9 R(3,14) 1.1252 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4925 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1242 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1251 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4245 -DE/DX = -0.0001 ! ! R14 R(5,11) 1.102 -DE/DX = 0.0 ! ! R15 R(5,19) 2.1021 -DE/DX = -0.0281 ! ! R16 R(6,12) 1.0989 -DE/DX = 0.0 ! ! R17 R(9,17) 2.4559 -DE/DX = -0.0013 ! ! R18 R(15,16) 1.4083 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4869 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.2212 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4083 -DE/DX = -0.0001 ! ! R22 R(17,18) 1.487 -DE/DX = 0.0002 ! ! R23 R(17,22) 1.2212 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4425 -DE/DX = 0.0 ! ! R25 R(18,20) 1.0945 -DE/DX = 0.0 ! ! R26 R(19,21) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.6664 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 120.0181 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.9346 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 117.7833 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.4858 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.0848 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.1153 -DE/DX = -0.0002 ! ! A8 A(2,3,9) 109.832 -DE/DX = -0.0007 ! ! A9 A(2,3,14) 107.8851 -DE/DX = 0.0006 ! ! A10 A(4,3,9) 109.9023 -DE/DX = 0.0004 ! ! A11 A(4,3,14) 109.3351 -DE/DX = -0.0002 ! ! A12 A(9,3,14) 106.5386 -DE/DX = 0.0002 ! ! A13 A(3,4,5) 113.1082 -DE/DX = 0.0001 ! ! A14 A(3,4,10) 109.9118 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.3366 -DE/DX = -0.0001 ! ! A16 A(5,4,10) 109.8234 -DE/DX = -0.0001 ! ! A17 A(5,4,13) 107.8875 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.5414 -DE/DX = 0.0 ! ! A19 A(4,5,6) 117.7996 -DE/DX = 0.0001 ! ! A20 A(4,5,11) 116.1014 -DE/DX = -0.0001 ! ! A21 A(6,5,11) 119.5017 -DE/DX = 0.0 ! ! A22 A(1,6,5) 117.6708 -DE/DX = -0.0001 ! ! A23 A(1,6,12) 121.931 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.0183 -DE/DX = 0.0 ! ! A25 A(3,9,17) 106.1001 -DE/DX = -0.0046 ! ! A26 A(16,15,19) 109.485 -DE/DX = 0.0001 ! ! A27 A(16,15,23) 115.8478 -DE/DX = 0.0 ! ! A28 A(19,15,23) 134.6626 -DE/DX = 0.0 ! ! A29 A(15,16,17) 108.2215 -DE/DX = -0.0001 ! ! A30 A(9,17,16) 89.0174 -DE/DX = 0.0006 ! ! A31 A(9,17,18) 90.3439 -DE/DX = -0.0017 ! ! A32 A(9,17,22) 89.8168 -DE/DX = 0.0008 ! ! A33 A(16,17,18) 109.4843 -DE/DX = 0.0002 ! ! A34 A(16,17,22) 115.8511 -DE/DX = 0.0001 ! ! A35 A(18,17,22) 134.66 -DE/DX = -0.0003 ! ! A36 A(17,18,19) 106.3922 -DE/DX = -0.0002 ! ! A37 A(17,18,20) 119.2271 -DE/DX = 0.0001 ! ! A38 A(19,18,20) 123.1752 -DE/DX = 0.0 ! ! A39 A(15,19,18) 106.3974 -DE/DX = 0.0001 ! ! A40 A(15,19,21) 119.2411 -DE/DX = 0.0 ! ! A41 A(18,19,21) 123.198 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -38.9943 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.679 -DE/DX = 0.0001 ! ! D3 D(7,1,2,3) 147.9531 -DE/DX = -0.0001 ! ! D4 D(7,1,2,8) -2.3736 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0132 -DE/DX = -0.0001 ! ! D6 D(2,1,6,12) -172.9074 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 172.9242 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0035 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 37.2993 -DE/DX = 0.0002 ! ! D10 D(1,2,3,9) 160.4891 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -83.7664 -DE/DX = 0.0002 ! ! D12 D(8,2,3,4) -171.3733 -DE/DX = 0.0001 ! ! D13 D(8,2,3,9) -48.1835 -DE/DX = -0.0001 ! ! D14 D(8,2,3,14) 67.561 -DE/DX = 0.0001 ! ! D15 D(2,3,4,5) -0.0185 -DE/DX = -0.0003 ! ! D16 D(2,3,4,10) 123.1232 -DE/DX = -0.0003 ! ! D17 D(2,3,4,13) -120.2599 -DE/DX = -0.0004 ! ! D18 D(9,3,4,5) -123.1694 -DE/DX = 0.0005 ! ! D19 D(9,3,4,10) -0.0277 -DE/DX = 0.0004 ! ! D20 D(9,3,4,13) 116.5892 -DE/DX = 0.0004 ! ! D21 D(14,3,4,5) 120.2233 -DE/DX = 0.0001 ! ! D22 D(14,3,4,10) -116.635 -DE/DX = 0.0001 ! ! D23 D(14,3,4,13) -0.0181 -DE/DX = 0.0001 ! ! D24 D(2,3,9,17) -41.0855 -DE/DX = 0.0015 ! ! D25 D(4,3,9,17) 83.973 -DE/DX = 0.001 ! ! D26 D(14,3,9,17) -157.6789 -DE/DX = 0.001 ! ! D27 D(3,4,5,6) -37.2689 -DE/DX = 0.0002 ! ! D28 D(3,4,5,11) 171.302 -DE/DX = 0.0001 ! ! D29 D(10,4,5,6) -160.4595 -DE/DX = 0.0001 ! ! D30 D(10,4,5,11) 48.1114 -DE/DX = 0.0 ! ! D31 D(13,4,5,6) 83.7959 -DE/DX = 0.0001 ! ! D32 D(13,4,5,11) -67.6332 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 38.9712 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -147.967 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -170.5967 -DE/DX = 0.0001 ! ! D36 D(11,5,6,12) 2.4652 -DE/DX = 0.0 ! ! D37 D(3,9,17,16) -105.1493 -DE/DX = 0.0005 ! ! D38 D(3,9,17,18) 4.3321 -DE/DX = 0.0007 ! ! D39 D(3,9,17,22) 138.9919 -DE/DX = 0.0004 ! ! D40 D(19,15,16,17) -1.3873 -DE/DX = -0.0003 ! ! D41 D(23,15,16,17) 179.2754 -DE/DX = -0.0002 ! ! D42 D(16,15,19,18) 0.8292 -DE/DX = 0.0001 ! ! D43 D(16,15,19,21) 145.7976 -DE/DX = 0.0001 ! ! D44 D(23,15,19,18) 179.9906 -DE/DX = -0.0001 ! ! D45 D(23,15,19,21) -35.041 -DE/DX = -0.0001 ! ! D46 D(15,16,17,9) 91.4228 -DE/DX = -0.0012 ! ! D47 D(15,16,17,18) 1.4056 -DE/DX = 0.0004 ! ! D48 D(15,16,17,22) -179.2569 -DE/DX = 0.0 ! ! D49 D(9,17,18,19) -89.9568 -DE/DX = -0.0004 ! ! D50 D(9,17,18,20) 125.1402 -DE/DX = -0.0002 ! ! D51 D(16,17,18,19) -0.8774 -DE/DX = -0.0003 ! ! D52 D(16,17,18,20) -145.7804 -DE/DX = -0.0002 ! ! D53 D(22,17,18,19) 179.9609 -DE/DX = 0.0002 ! ! D54 D(22,17,18,20) 35.0578 -DE/DX = 0.0004 ! ! D55 D(17,18,19,15) 0.0284 -DE/DX = 0.0001 ! ! D56 D(17,18,19,21) -143.2034 -DE/DX = 0.0001 ! ! D57 D(20,18,19,15) 143.1959 -DE/DX = 0.0 ! ! D58 D(20,18,19,21) -0.0359 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993192 1.089154 -1.044323 2 6 0 -0.202045 1.734791 -0.615381 3 6 0 -1.504165 1.138746 -1.035972 4 6 0 -1.488427 -0.384217 -1.048307 5 6 0 -0.174052 -0.959764 -0.637625 6 6 0 1.007418 -0.282545 -1.055480 7 1 0 1.897452 1.681436 -1.241861 8 1 0 -0.199677 2.823794 -0.446441 9 1 0 -2.326970 1.507517 -0.364631 10 1 0 -2.302975 -0.780922 -0.382790 11 1 0 -0.148966 -2.050851 -0.485056 12 1 0 1.923792 -0.852602 -1.262428 13 1 0 -1.716705 -0.750747 -2.087292 14 1 0 -1.739821 1.517242 -2.069022 15 6 0 -1.382188 -0.784196 1.893959 16 8 0 -2.167612 0.346811 2.189464 17 6 0 -1.404786 1.497504 1.911523 18 6 0 -0.075369 1.094998 1.380770 19 6 0 -0.061002 -0.347397 1.370115 20 1 0 0.803021 1.700912 1.624196 21 1 0 0.829195 -0.939556 1.604061 22 8 0 -1.952570 2.566056 2.133946 23 8 0 -1.908891 -1.866660 2.099528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424580 0.000000 3 C 2.497863 1.492542 0.000000 4 C 2.886048 2.516426 1.523094 0.000000 5 C 2.392891 2.694792 2.516272 1.492480 0.000000 6 C 1.371819 2.392934 2.885914 2.497925 1.424465 7 H 1.098866 2.191624 3.450783 3.970965 3.410597 8 H 2.188464 1.102032 2.211023 3.509196 3.788472 9 H 3.414744 2.151705 1.124143 2.179271 3.285887 10 H 3.847015 3.285851 2.179419 1.124178 2.151566 11 H 3.387763 3.788256 3.509074 2.211125 1.101988 12 H 2.164256 3.410638 3.970848 3.450865 2.191532 13 H 3.437522 3.261688 2.172701 1.125142 2.127205 14 H 2.950021 2.127241 1.125161 2.172695 3.261302 15 C 4.217270 3.746307 3.506718 2.971228 2.810575 16 O 4.582481 3.695551 3.386851 3.388046 3.697817 17 C 3.828064 2.808582 2.970910 3.508342 3.748470 18 C 2.650081 2.100000 2.807848 3.175724 2.881961 19 C 3.000752 2.880555 3.174995 2.808499 2.102092 20 H 2.744340 2.454997 3.565898 4.091549 3.626252 21 H 3.340135 3.625122 4.090683 3.565787 2.456027 22 O 4.578225 3.363649 3.505233 4.364203 4.824534 23 O 5.200261 4.822292 4.362067 3.504753 3.365135 6 7 8 9 10 6 C 0.000000 7 H 2.164283 0.000000 8 H 3.387824 2.517067 0.000000 9 H 3.847042 4.318046 2.502929 0.000000 10 H 3.414614 4.944168 4.173954 2.288637 0.000000 11 H 2.188496 4.323257 4.875062 4.173749 2.502584 12 H 1.098878 2.534258 4.323290 4.944206 4.317922 13 H 2.950372 4.437612 4.215579 2.905123 1.802762 14 H 3.437124 3.733753 2.590732 1.802717 2.905526 15 C 3.828977 5.164179 4.460202 3.353473 2.455900 16 O 4.583292 5.484521 4.117792 2.809988 2.811867 17 C 4.217868 4.569731 2.961643 2.455891 3.355867 18 C 3.000894 3.333786 2.518510 2.878594 3.404621 19 C 2.651272 3.843713 3.657262 3.403624 2.878725 20 H 3.340141 3.067970 2.560040 3.713445 4.453617 21 H 2.745285 4.013733 4.407488 4.452560 3.712577 22 O 5.200817 5.196277 3.130090 2.739263 4.202262 23 O 4.579122 6.184021 5.603904 4.199040 2.737888 11 12 13 14 15 11 H 0.000000 12 H 2.517227 0.000000 13 H 2.591377 3.734165 0.000000 14 H 4.215573 4.437208 2.268180 0.000000 15 C 2.963944 4.571319 3.995419 4.596709 0.000000 16 O 4.120288 5.485776 4.438310 4.437073 1.408329 17 C 4.462230 5.164919 4.598092 3.994669 2.281879 18 C 3.658290 3.843993 4.257723 3.853538 2.345742 19 C 2.520149 3.335404 3.854569 4.257109 1.486855 20 H 4.408055 4.013621 5.112220 4.487721 3.320192 21 H 2.560506 3.069603 4.488134 5.111482 2.235709 22 O 5.606067 6.184558 5.373607 4.337074 3.406921 23 O 3.132305 5.198126 4.337241 5.371796 1.221230 16 17 18 19 20 16 O 0.000000 17 C 1.408279 0.000000 18 C 2.364583 1.486963 0.000000 19 C 2.364543 2.345749 1.442506 0.000000 20 H 3.313273 2.235698 1.094513 2.237558 0.000000 21 H 3.313350 3.320312 2.237746 1.094456 2.640675 22 O 2.230330 1.221205 2.501034 3.556638 2.932849 23 O 2.230354 3.406915 3.556660 2.500979 4.506437 21 22 23 21 H 0.000000 22 O 4.506474 0.000000 23 O 2.932938 4.433064 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338473 0.687874 -0.664043 2 6 0 -1.340889 1.347799 0.109748 3 6 0 -0.987689 0.760861 1.435808 4 6 0 -0.989422 -0.762232 1.435129 5 6 0 -1.344387 -1.346990 0.108647 6 6 0 -2.340101 -0.683944 -0.664673 7 1 0 -2.998355 1.270205 -1.322035 8 1 0 -1.212054 2.437951 0.012554 9 1 0 0.016798 1.142249 1.766331 10 1 0 0.014326 -1.146386 1.764815 11 1 0 -1.217047 -2.437108 0.009627 12 1 0 -3.001354 -1.264051 -1.323272 13 1 0 -1.737954 -1.134271 2.188276 14 1 0 -1.735632 1.133908 2.189071 15 6 0 1.437292 -1.141459 -0.236831 16 8 0 2.096371 -0.001012 0.261551 17 6 0 1.438586 1.140420 -0.236146 18 6 0 0.280244 0.721601 -1.069150 19 6 0 0.279760 -0.720904 -1.069893 20 1 0 0.005729 1.321061 -1.942790 21 1 0 0.004380 -1.319613 -1.943705 22 8 0 1.908863 2.215656 0.101564 23 8 0 1.906220 -2.217407 0.100579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2288914 0.8709101 0.6682197 ********************************************************************** 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 -- -1.55121 -1.45598 -1.44141 -1.36515 -1.22272 Alpha occ. eigenvalues -- -1.19330 -1.17529 -0.97105 -0.88598 -0.87595 Alpha occ. eigenvalues -- -0.83139 -0.80292 -0.67660 -0.66304 -0.65347 Alpha occ. eigenvalues -- -0.65206 -0.62956 -0.58831 -0.58314 -0.56645 Alpha occ. eigenvalues -- -0.55449 -0.54364 -0.53856 -0.52703 -0.52639 Alpha occ. eigenvalues -- -0.48218 -0.47228 -0.45416 -0.45338 -0.44628 Alpha occ. eigenvalues -- -0.42938 -0.42303 -0.36716 -0.35085 Alpha virt. eigenvalues -- -0.03353 -0.01636 0.03059 0.05595 0.06481 Alpha virt. eigenvalues -- 0.06998 0.09831 0.11036 0.11503 0.11803 Alpha virt. eigenvalues -- 0.12110 0.12488 0.12851 0.13534 0.14391 Alpha virt. eigenvalues -- 0.14458 0.14832 0.15270 0.15503 0.15559 Alpha virt. eigenvalues -- 0.15860 0.16149 0.17068 0.17891 0.18858 Alpha virt. eigenvalues -- 0.19769 0.22898 0.23280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150223 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.050485 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156071 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156091 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.050120 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150518 7 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857932 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863593 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890638 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890603 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863555 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857928 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 0.897758 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897786 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.680490 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.264736 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.680551 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.213917 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.214750 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.837922 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.837841 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.268216 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.268275 Mulliken atomic charges: 1 1 C -0.150223 2 C -0.050485 3 C -0.156071 4 C -0.156091 5 C -0.050120 6 C -0.150518 7 H 0.142068 8 H 0.136407 9 H 0.109362 10 H 0.109397 11 H 0.136445 12 H 0.142072 13 H 0.102242 14 H 0.102214 15 C 0.319510 16 O -0.264736 17 C 0.319449 18 C -0.213917 19 C -0.214750 20 H 0.162078 21 H 0.162159 22 O -0.268216 23 O -0.268275 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008155 2 C 0.085921 3 C 0.055504 4 C 0.055548 5 C 0.086325 6 C -0.008446 15 C 0.319510 16 O -0.264736 17 C 0.319449 18 C -0.051838 19 C -0.052591 22 O -0.268216 23 O -0.268275 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6847 Y= 0.0036 Z= -1.6609 Tot= 5.9224 N-N= 4.698843188889D+02 E-N=-8.420483877848D+02 KE=-4.712110791665D+01 1|1|UNPC-CHWS-LAP72|FOpt|RAM1|ZDO|C10H10O3|ECM10|05-Dec-2012|0||# opt= modredundant am1||diels alder 2 exo freeze||0,1|C,0.9931916615,1.08915 44048,-1.0443226215|C,-0.2020453072,1.7347906993,-0.6153807761|C,-1.50 41649583,1.1387457642,-1.0359716755|C,-1.4884270138,-0.3842171247,-1.0 483073868|C,-0.1740520218,-0.9597639308,-0.6376247173|C,1.0074181404,- 0.2825449532,-1.0554802922|H,1.8974522702,1.6814360742,-1.2418613385|H ,-0.1996768594,2.8237944768,-0.4464414611|H,-2.3269696489,1.5075166714 ,-0.3646308413|H,-2.3029745544,-0.780922267,-0.382790121|H,-0.14896637 22,-2.0508511395,-0.4850561129|H,1.92379157,-0.8526016634,-1.262427882 2|H,-1.7167047852,-0.7507465431,-2.0872920113|H,-1.7398208764,1.517242 2898,-2.0690222721|C,-1.3821884252,-0.7841956698,1.8939585908|O,-2.167 6122686,0.3468108526,2.1894639376|C,-1.4047861043,1.4975042097,1.91152 30028|C,-0.0753690757,1.09499766,1.3807699001|C,-0.0610022194,-0.34739 74764,1.3701150735|H,0.8030210024,1.7009123589,1.6241956169|H,0.829195 1543,-0.9395563355,1.6040614792|O,-1.9525704688,2.5660555963,2.1339455 501|O,-1.9088908794,-1.8666597446,2.0995282587||Version=EM64W-G09RevC. 01|State=1-A|HF=-0.0542222|RMSD=2.964e-009|RMSF=6.744e-003|Dipole=1.75 45651,0.029119,-1.5328878|PG=C01 [X(C10H10O3)]||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 05 18:50:46 2012.