Entering Link 1 = C:\G09W\l1.exe PID= 3360. 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 endo 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 endo freeze ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.22734 0.0645 0.37859 O 2.06792 -1.0657 0.42604 C 1.24366 -2.20864 0.40488 C -0.18269 -1.75723 0.34087 C -0.19238 -0.40871 0.32532 H -1.00757 -2.47006 0.31482 H -1.02741 0.29141 0.28298 O 1.79812 -3.29083 0.43992 O 1.76619 1.15506 0.38862 C 0.87877 -0.40635 -1.76301 C -0.27541 0.27838 -1.76298 C -1.60795 -0.36959 -1.76266 C -1.60795 -1.89117 -1.76312 C -0.27541 -2.53914 -1.7628 C 0.87877 -1.85441 -1.76278 H 1.85494 0.10066 -1.7632 H -0.28893 1.37944 -1.76313 H -2.17353 -0.00335 -0.86127 H -2.17428 -2.25793 -0.86241 H -0.28894 -3.6402 -1.76266 H 1.85494 -2.36143 -1.76259 H -2.17354 -2.25741 -2.6645 H -2.17429 -0.00283 -2.66335 The following ModRedundant input section has been read: B 4 14 F B 5 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4093 estimate D2E/DX2 ! ! R2 R(1,5) 1.4974 estimate D2E/DX2 ! ! R3 R(1,9) 1.2165 estimate D2E/DX2 ! ! R4 R(2,3) 1.4093 estimate D2E/DX2 ! ! R5 R(3,4) 1.4974 estimate D2E/DX2 ! ! R6 R(3,8) 1.2165 estimate D2E/DX2 ! ! R7 R(4,5) 1.3486 estimate D2E/DX2 ! ! R8 R(4,6) 1.0905 estimate D2E/DX2 ! ! R9 R(4,14) 2.2462 Frozen ! ! R10 R(5,7) 1.0905 estimate D2E/DX2 ! ! R11 R(5,11) 2.2 Frozen ! ! R12 R(6,19) 1.671 estimate D2E/DX2 ! ! R13 R(7,18) 1.6461 estimate D2E/DX2 ! ! R14 R(10,11) 1.342 estimate D2E/DX2 ! ! R15 R(10,15) 1.4481 estimate D2E/DX2 ! ! R16 R(10,16) 1.1 estimate D2E/DX2 ! ! R17 R(11,12) 1.4817 estimate D2E/DX2 ! ! R18 R(11,17) 1.1011 estimate D2E/DX2 ! ! R19 R(12,13) 1.5216 estimate D2E/DX2 ! ! R20 R(12,18) 1.1254 estimate D2E/DX2 ! ! R21 R(12,23) 1.1254 estimate D2E/DX2 ! ! R22 R(13,14) 1.4817 estimate D2E/DX2 ! ! R23 R(13,19) 1.1254 estimate D2E/DX2 ! ! R24 R(13,22) 1.1254 estimate D2E/DX2 ! ! R25 R(14,15) 1.342 estimate D2E/DX2 ! ! R26 R(14,20) 1.1011 estimate D2E/DX2 ! ! R27 R(15,21) 1.1 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.256 estimate D2E/DX2 ! ! A2 A(2,1,9) 117.0305 estimate D2E/DX2 ! ! A3 A(5,1,9) 134.7135 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.5192 estimate D2E/DX2 ! ! A5 A(2,3,4) 108.256 estimate D2E/DX2 ! ! A6 A(2,3,8) 117.0305 estimate D2E/DX2 ! ! A7 A(4,3,8) 134.7135 estimate D2E/DX2 ! ! A8 A(3,4,5) 107.9844 estimate D2E/DX2 ! ! A9 A(3,4,6) 121.6327 estimate D2E/DX2 ! ! A10 A(5,4,6) 130.3829 estimate D2E/DX2 ! ! A11 A(1,5,4) 107.9844 estimate D2E/DX2 ! ! A12 A(1,5,7) 121.6327 estimate D2E/DX2 ! ! A13 A(4,5,7) 130.3829 estimate D2E/DX2 ! ! A14 A(4,6,19) 117.5159 estimate D2E/DX2 ! ! A15 A(5,7,18) 116.4338 estimate D2E/DX2 ! ! A16 A(11,10,15) 120.6793 estimate D2E/DX2 ! ! A17 A(11,10,16) 121.8737 estimate D2E/DX2 ! ! A18 A(15,10,16) 117.4469 estimate D2E/DX2 ! ! A19 A(10,11,12) 123.3886 estimate D2E/DX2 ! ! A20 A(10,11,17) 121.3832 estimate D2E/DX2 ! ! A21 A(12,11,17) 115.2282 estimate D2E/DX2 ! ! A22 A(11,12,13) 115.932 estimate D2E/DX2 ! ! A23 A(11,12,18) 108.0487 estimate D2E/DX2 ! ! A24 A(11,12,23) 108.0516 estimate D2E/DX2 ! ! A25 A(13,12,18) 109.0064 estimate D2E/DX2 ! ! A26 A(13,12,23) 109.0051 estimate D2E/DX2 ! ! A27 A(18,12,23) 106.384 estimate D2E/DX2 ! ! A28 A(12,13,14) 115.932 estimate D2E/DX2 ! ! A29 A(12,13,19) 109.005 estimate D2E/DX2 ! ! A30 A(12,13,22) 109.0064 estimate D2E/DX2 ! ! A31 A(14,13,19) 108.0516 estimate D2E/DX2 ! ! A32 A(14,13,22) 108.0487 estimate D2E/DX2 ! ! A33 A(19,13,22) 106.384 estimate D2E/DX2 ! ! A34 A(13,14,15) 123.3886 estimate D2E/DX2 ! ! A35 A(13,14,20) 115.2281 estimate D2E/DX2 ! ! A36 A(15,14,20) 121.3832 estimate D2E/DX2 ! ! A37 A(10,15,14) 120.6793 estimate D2E/DX2 ! ! A38 A(10,15,21) 117.447 estimate D2E/DX2 ! ! A39 A(14,15,21) 121.8737 estimate D2E/DX2 ! ! A40 A(7,18,12) 105.3736 estimate D2E/DX2 ! ! A41 A(6,19,13) 104.7068 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0014 estimate D2E/DX2 ! ! D2 D(9,1,2,3) 179.9966 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -0.003 estimate D2E/DX2 ! ! D4 D(2,1,5,7) 179.9987 estimate D2E/DX2 ! ! D5 D(9,1,5,4) -179.9971 estimate D2E/DX2 ! ! D6 D(9,1,5,7) 0.0046 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0006 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 179.9975 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -0.0026 estimate D2E/DX2 ! ! D10 D(2,3,4,6) 179.9992 estimate D2E/DX2 ! ! D11 D(8,3,4,5) -179.9987 estimate D2E/DX2 ! ! D12 D(8,3,4,6) 0.0031 estimate D2E/DX2 ! ! D13 D(3,4,5,1) 0.0033 estimate D2E/DX2 ! ! D14 D(3,4,5,7) -179.9986 estimate D2E/DX2 ! ! D15 D(6,4,5,1) -179.9987 estimate D2E/DX2 ! ! D16 D(6,4,5,7) -0.0006 estimate D2E/DX2 ! ! D17 D(3,4,6,19) -130.5748 estimate D2E/DX2 ! ! D18 D(5,4,6,19) 49.4274 estimate D2E/DX2 ! ! D19 D(1,5,7,18) 131.777 estimate D2E/DX2 ! ! D20 D(4,5,7,18) -48.2209 estimate D2E/DX2 ! ! D21 D(4,6,19,13) 36.2442 estimate D2E/DX2 ! ! D22 D(5,7,18,12) -37.969 estimate D2E/DX2 ! ! D23 D(15,10,11,12) 0.0033 estimate D2E/DX2 ! ! D24 D(15,10,11,17) 179.9988 estimate D2E/DX2 ! ! D25 D(16,10,11,12) -179.9965 estimate D2E/DX2 ! ! D26 D(16,10,11,17) -0.001 estimate D2E/DX2 ! ! D27 D(11,10,15,14) 0.0131 estimate D2E/DX2 ! ! D28 D(11,10,15,21) -179.9872 estimate D2E/DX2 ! ! D29 D(16,10,15,14) -179.9871 estimate D2E/DX2 ! ! D30 D(16,10,15,21) 0.0126 estimate D2E/DX2 ! ! D31 D(10,11,12,13) -0.0325 estimate D2E/DX2 ! ! D32 D(10,11,12,18) 122.6056 estimate D2E/DX2 ! ! D33 D(10,11,12,23) -122.6713 estimate D2E/DX2 ! ! D34 D(17,11,12,13) 179.9717 estimate D2E/DX2 ! ! D35 D(17,11,12,18) -57.3901 estimate D2E/DX2 ! ! D36 D(17,11,12,23) 57.333 estimate D2E/DX2 ! ! D37 D(11,12,13,14) 0.0445 estimate D2E/DX2 ! ! D38 D(11,12,13,19) 122.1794 estimate D2E/DX2 ! ! D39 D(11,12,13,22) -122.0876 estimate D2E/DX2 ! ! D40 D(18,12,13,14) -122.0876 estimate D2E/DX2 ! ! D41 D(18,12,13,19) 0.0473 estimate D2E/DX2 ! ! D42 D(18,12,13,22) 115.7802 estimate D2E/DX2 ! ! D43 D(23,12,13,14) 122.1794 estimate D2E/DX2 ! ! D44 D(23,12,13,19) -115.6857 estimate D2E/DX2 ! ! D45 D(23,12,13,22) 0.0473 estimate D2E/DX2 ! ! D46 D(11,12,18,7) -30.9259 estimate D2E/DX2 ! ! D47 D(13,12,18,7) 95.851 estimate D2E/DX2 ! ! D48 D(23,12,18,7) -146.7438 estimate D2E/DX2 ! ! D49 D(12,13,14,15) -0.0321 estimate D2E/DX2 ! ! D50 D(12,13,14,20) 179.9721 estimate D2E/DX2 ! ! D51 D(19,13,14,15) -122.6708 estimate D2E/DX2 ! ! D52 D(19,13,14,20) 57.3335 estimate D2E/DX2 ! ! D53 D(22,13,14,15) 122.6061 estimate D2E/DX2 ! ! D54 D(22,13,14,20) -57.3896 estimate D2E/DX2 ! ! D55 D(12,13,19,6) -92.7616 estimate D2E/DX2 ! ! D56 D(14,13,19,6) 34.0163 estimate D2E/DX2 ! ! D57 D(22,13,19,6) 149.8323 estimate D2E/DX2 ! ! D58 D(13,14,15,10) 0.0029 estimate D2E/DX2 ! ! D59 D(13,14,15,21) -179.9969 estimate D2E/DX2 ! ! D60 D(20,14,15,10) 179.9984 estimate D2E/DX2 ! ! D61 D(20,14,15,21) -0.0014 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227338 0.064496 0.378588 2 8 0 2.067917 -1.065696 0.426037 3 6 0 1.243661 -2.208637 0.404877 4 6 0 -0.182693 -1.757228 0.340869 5 6 0 -0.192379 -0.408707 0.325323 6 1 0 -1.007573 -2.470057 0.314821 7 1 0 -1.027406 0.291410 0.282976 8 8 0 1.798120 -3.290831 0.439922 9 8 0 1.766188 1.155063 0.388616 10 6 0 0.878767 -0.406354 -1.763007 11 6 0 -0.275407 0.278381 -1.762982 12 6 0 -1.607953 -0.369590 -1.762655 13 6 0 -1.607953 -1.891172 -1.763117 14 6 0 -0.275407 -2.539143 -1.762802 15 6 0 0.878767 -1.854408 -1.762779 16 1 0 1.854944 0.100663 -1.763196 17 1 0 -0.288934 1.379438 -1.763134 18 1 0 -2.173533 -0.003353 -0.861267 19 1 0 -2.174279 -2.257930 -0.862414 20 1 0 -0.288935 -3.640200 -1.762657 21 1 0 1.854944 -2.361426 -1.762593 22 1 0 -2.173542 -2.257410 -2.664499 23 1 0 -2.174288 -0.002831 -2.663352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409312 0.000000 3 C 2.273344 1.409312 0.000000 4 C 2.303973 2.355997 1.497449 0.000000 5 C 1.497449 2.355997 2.303973 1.348646 0.000000 6 H 3.379770 3.382785 2.268150 1.090518 2.216712 7 H 2.268149 3.382785 3.379770 2.216712 1.090517 8 O 3.404082 2.241475 1.216468 2.507064 3.504548 9 O 1.216468 2.241475 3.404082 3.504548 2.507064 10 C 2.220277 2.576961 2.842726 2.716221 2.347016 11 C 2.624940 3.476998 3.632139 2.928906 2.200000 12 C 3.579417 4.334393 4.026412 2.895120 2.522901 13 C 4.055911 4.357274 3.596204 2.544812 2.926283 14 C 3.690899 3.528914 2.667515 2.246202 2.984279 15 C 2.896403 2.612865 2.226513 2.358279 2.756370 16 H 2.232137 2.489677 3.225999 3.468547 2.968653 17 H 2.935153 4.040532 4.463563 3.778464 2.751079 18 H 3.620465 4.558029 4.259532 2.912843 2.344627 19 H 4.301714 4.591052 3.645651 2.380128 2.959438 20 H 4.539691 4.119856 3.016029 2.825190 3.848576 21 H 3.296005 2.552328 2.257197 2.990247 3.516254 22 H 5.120314 5.381596 4.593553 3.639492 4.035065 23 H 4.563879 5.354467 5.095290 4.008704 3.608999 6 7 8 9 10 6 H 0.000000 7 H 2.761722 0.000000 8 O 2.925958 4.565159 0.000000 9 O 4.565160 2.925957 4.446304 0.000000 10 C 3.483463 2.882086 3.744104 2.802681 0.000000 11 C 3.522391 2.179820 4.678843 3.092904 1.342006 12 C 3.014685 2.226783 4.998632 4.282215 2.486992 13 C 2.239061 3.047491 4.291126 5.029347 2.896284 14 C 2.203942 3.572499 3.117137 4.737496 2.425058 15 C 2.872929 3.524649 2.785752 3.804331 1.448054 16 H 4.372729 3.539936 4.044649 2.397902 1.099994 17 H 4.433164 2.432223 5.569619 2.983940 2.133677 18 H 2.971073 1.646142 5.317389 4.292498 3.208127 19 H 1.670953 3.020989 4.306149 5.361052 3.682457 20 H 2.490300 4.493052 3.054376 5.643231 3.438210 21 H 3.538566 4.419258 2.391254 4.123260 2.185230 22 H 3.206408 4.061739 5.145822 6.040526 3.681805 23 H 4.039547 3.175337 6.018411 5.116892 3.208519 11 12 13 14 15 11 C 0.000000 12 C 1.481737 0.000000 13 C 2.546103 1.521582 0.000000 14 C 2.817524 2.546103 1.481737 0.000000 15 C 2.425058 2.896284 2.486992 1.342006 0.000000 16 H 2.137751 3.494681 3.994880 3.392193 2.185229 17 H 1.101140 2.190642 3.526571 3.918604 3.438210 18 H 2.120223 1.125394 2.167274 3.293308 3.681802 19 H 3.293875 2.167253 1.125390 2.120258 3.208516 20 H 3.918604 3.526570 2.190641 1.101140 2.133678 21 H 3.392193 3.994880 3.494681 2.137751 1.099995 22 H 3.293309 2.167274 1.125394 2.120223 3.208130 23 H 2.120258 1.125390 2.167254 3.293876 3.682460 16 17 18 19 20 16 H 0.000000 17 H 2.496293 0.000000 18 H 4.129518 2.505432 0.000000 19 H 4.754893 4.194791 2.254577 0.000000 20 H 4.311644 5.019638 4.194147 2.505121 0.000000 21 H 2.462089 4.311644 4.754106 4.129851 2.496293 22 H 4.754109 4.194147 2.886593 1.802085 2.505428 23 H 4.129855 2.505119 1.802085 2.885975 4.194790 21 22 23 21 H 0.000000 22 H 4.129522 0.000000 23 H 4.754897 2.254579 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 1.305420 -1.110771 -0.303066 2 8 0 1.958440 0.050024 0.157676 3 6 0 1.237195 1.161465 -0.322599 4 6 0 0.076396 0.657157 -1.122957 5 6 0 0.116898 -0.690832 -1.111410 6 1 0 -0.629914 1.338747 -1.598131 7 1 0 -0.546979 -1.421628 -1.574476 8 8 0 1.655806 2.263620 -0.022910 9 8 0 1.789308 -2.180515 0.015203 10 6 0 -0.273970 -0.701493 1.202805 11 6 0 -1.168652 -1.427568 0.514807 12 6 0 -2.262814 -0.828638 -0.284966 13 6 0 -2.328026 0.691537 -0.290106 14 6 0 -1.288785 1.387375 0.504459 15 6 0 -0.335632 0.745237 1.197378 16 1 0 0.528986 -1.172553 1.788768 17 1 0 -1.132582 -2.528110 0.510825 18 1 0 -2.161074 -1.194706 -1.344284 19 1 0 -2.258574 1.057749 -1.351976 20 1 0 -1.346517 2.486933 0.492262 21 1 0 0.424273 1.287290 1.779368 22 1 0 -3.335265 1.016474 0.092511 23 1 0 -3.238959 -1.236038 0.099311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2966820 1.0386569 0.7278281 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 483.9003141367 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) = 0.214471328789E-01 A.U. after 16 cycles Convg = 0.2961D-08 -V/T = 1.0005 ********************************************************************** 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 -- -1.60970 -1.45556 -1.45069 -1.37079 -1.23136 Alpha occ. eigenvalues -- -1.22048 -1.19948 -0.96542 -0.91615 -0.86997 Alpha occ. eigenvalues -- -0.83028 -0.82097 -0.69970 -0.66763 -0.64733 Alpha occ. eigenvalues -- -0.64134 -0.63657 -0.60271 -0.59553 -0.58404 Alpha occ. eigenvalues -- -0.56106 -0.55296 -0.53404 -0.53259 -0.51937 Alpha occ. eigenvalues -- -0.47372 -0.46823 -0.45940 -0.45549 -0.44718 Alpha occ. eigenvalues -- -0.42945 -0.42184 -0.37346 -0.35422 Alpha virt. eigenvalues -- -0.02610 -0.02107 0.02808 0.05657 0.06745 Alpha virt. eigenvalues -- 0.06870 0.08562 0.09979 0.10903 0.10907 Alpha virt. eigenvalues -- 0.11430 0.12657 0.12922 0.13472 0.13987 Alpha virt. eigenvalues -- 0.14034 0.14431 0.14677 0.15016 0.15583 Alpha virt. eigenvalues -- 0.15973 0.16206 0.17906 0.18048 0.19048 Alpha virt. eigenvalues -- 0.19628 0.22862 0.23087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.661711 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.262981 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.660618 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.210729 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201569 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811828 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810944 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.277877 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.277761 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.176816 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.100322 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145095 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.145123 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.096174 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177089 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.828828 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854121 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908188 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.907702 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.854787 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829480 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.899997 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900258 Mulliken atomic charges: 1 1 C 0.338289 2 O -0.262981 3 C 0.339382 4 C -0.210729 5 C -0.201569 6 H 0.188172 7 H 0.189056 8 O -0.277877 9 O -0.277761 10 C -0.176816 11 C -0.100322 12 C -0.145095 13 C -0.145123 14 C -0.096174 15 C -0.177089 16 H 0.171172 17 H 0.145879 18 H 0.091812 19 H 0.092298 20 H 0.145213 21 H 0.170520 22 H 0.100003 23 H 0.099742 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.338289 2 O -0.262981 3 C 0.339382 4 C -0.022557 5 C -0.012513 8 O -0.277877 9 O -0.277761 10 C -0.005644 11 C 0.045557 12 C 0.046458 13 C 0.047177 14 C 0.049039 15 C -0.006569 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8049 Y= -0.1843 Z= -1.5724 Tot= 6.0169 N-N= 4.839003141367D+02 E-N=-8.690620401034D+02 KE=-4.749827402567D+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 0.000107890 0.000175868 0.037723908 2 8 0.007891341 -0.000099308 0.012324193 3 6 -0.001346046 0.001406880 0.035576573 4 6 0.001728616 -0.016431005 0.052583577 5 6 0.002120288 0.015464100 0.055921535 6 1 0.004544734 -0.003522355 0.023335659 7 1 0.004446312 0.005033929 0.025242425 8 8 0.006901692 -0.011711632 0.006738695 9 8 0.006470460 0.012030785 0.006152028 10 6 0.017249486 -0.015954789 -0.062059331 11 6 -0.015064044 0.015181721 -0.030964108 12 6 -0.013007255 -0.002808821 -0.021739552 13 6 -0.011680627 0.001919147 -0.019748448 14 6 -0.014169890 -0.014020859 -0.025928791 15 6 0.015697137 0.013899859 -0.057290690 16 1 0.005300100 0.001119214 -0.010016523 17 1 0.000770683 0.002237003 -0.000801477 18 1 -0.012108709 -0.000275308 -0.008396723 19 1 -0.010801536 -0.000347959 -0.007593542 20 1 0.000690394 -0.001972480 -0.000259802 21 1 0.004862047 -0.001274919 -0.009047809 22 1 -0.000292528 0.000142789 -0.000857980 23 1 -0.000310546 -0.000191860 -0.000893820 ------------------------------------------------------------------- Cartesian Forces: Max 0.062059331 RMS 0.018439902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.153563642 RMS 0.025665346 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 9099 IAlg= 4 N= 129 NDim= 129 NE2= 247395 trying DSYEV. Eigenvalues --- 0.00501 0.00858 0.00950 0.00981 0.01233 Eigenvalues --- 0.01323 0.01440 0.01518 0.01571 0.01661 Eigenvalues --- 0.01799 0.02119 0.02123 0.02443 0.03147 Eigenvalues --- 0.03762 0.04021 0.05150 0.05342 0.06196 Eigenvalues --- 0.06919 0.07578 0.07681 0.08320 0.09489 Eigenvalues --- 0.15391 0.15561 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16873 0.21151 0.22000 0.22555 Eigenvalues --- 0.24585 0.25000 0.25000 0.27923 0.28736 Eigenvalues --- 0.30364 0.31023 0.31023 0.31093 0.32191 Eigenvalues --- 0.32430 0.32974 0.33222 0.33556 0.33556 Eigenvalues --- 0.33683 0.33683 0.34051 0.37412 0.41340 Eigenvalues --- 0.42979 0.50684 0.53830 0.55641 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 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.64045524D-01 EMin= 5.00710228D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.19552552 RMS(Int)= 0.01770516 Iteration 2 RMS(Cart)= 0.03757609 RMS(Int)= 0.00275895 Iteration 3 RMS(Cart)= 0.00128882 RMS(Int)= 0.00268620 Iteration 4 RMS(Cart)= 0.00000246 RMS(Int)= 0.00268620 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00268620 Iteration 1 RMS(Cart)= 0.00010949 RMS(Int)= 0.00001583 Iteration 2 RMS(Cart)= 0.00001050 RMS(Int)= 0.00001675 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00001724 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66321 0.01416 0.00000 0.01990 0.01755 2.68076 R2 2.82977 0.01097 0.00000 0.02401 0.02494 2.85471 R3 2.29879 0.01370 0.00000 0.01209 0.01209 2.31088 R4 2.66321 0.01412 0.00000 0.01985 0.01744 2.68066 R5 2.82977 0.00995 0.00000 0.02192 0.02276 2.85253 R6 2.29879 0.01376 0.00000 0.01214 0.01214 2.31093 R7 2.54857 0.05519 0.00000 0.08934 0.09410 2.64267 R8 2.06078 -0.00210 0.00000 -0.00163 -0.00070 2.06008 R9 4.24471 0.14569 0.00000 0.00000 0.00000 4.24471 R10 2.06078 -0.00003 0.00000 0.00127 0.00236 2.06314 R11 4.15740 0.15356 0.00000 0.00000 0.00000 4.15740 R12 3.15764 -0.00148 0.00000 -0.04367 -0.04426 3.11338 R13 3.11076 0.00094 0.00000 -0.03683 -0.03735 3.07341 R14 2.53602 0.01162 0.00000 0.01484 0.01489 2.55091 R15 2.73643 -0.03019 0.00000 -0.05812 -0.05784 2.67858 R16 2.07869 0.00522 0.00000 0.01042 0.01042 2.08911 R17 2.80008 0.00605 0.00000 0.01114 0.01093 2.81101 R18 2.08085 0.00223 0.00000 0.00446 0.00446 2.08531 R19 2.87537 -0.00748 0.00000 -0.02578 -0.02789 2.84748 R20 2.12669 -0.01311 0.00000 -0.04780 -0.04869 2.07800 R21 2.12668 0.00081 0.00000 0.00171 0.00171 2.12838 R22 2.80008 0.00422 0.00000 0.00723 0.00714 2.80722 R23 2.12668 -0.01277 0.00000 -0.04524 -0.04615 2.08053 R24 2.12669 0.00079 0.00000 0.00166 0.00166 2.12835 R25 2.53602 0.00865 0.00000 0.01047 0.01069 2.54672 R26 2.08085 0.00196 0.00000 0.00393 0.00393 2.08478 R27 2.07869 0.00490 0.00000 0.00978 0.00978 2.08847 A1 1.88942 -0.00234 0.00000 -0.00395 -0.00199 1.88743 A2 2.04257 0.00034 0.00000 -0.00004 -0.00247 2.04010 A3 2.35119 0.00200 0.00000 0.00398 0.00171 2.35291 A4 1.87656 0.01168 0.00000 0.02082 0.02042 1.89698 A5 1.88942 -0.00174 0.00000 -0.00249 -0.00073 1.88870 A6 2.04257 -0.00028 0.00000 -0.00153 -0.00394 2.03863 A7 2.35119 0.00202 0.00000 0.00403 0.00176 2.35295 A8 1.88468 -0.00391 0.00000 -0.00762 -0.00914 1.87554 A9 2.12289 0.01933 0.00000 0.03695 0.02285 2.14575 A10 2.27561 -0.01542 0.00000 -0.02934 -0.03422 2.24140 A11 1.88468 -0.00368 0.00000 -0.00675 -0.00870 1.87599 A12 2.12289 0.01953 0.00000 0.03797 0.02316 2.14605 A13 2.27561 -0.01585 0.00000 -0.03121 -0.03643 2.23918 A14 2.05104 0.02385 0.00000 0.07053 0.07494 2.12598 A15 2.03215 0.02346 0.00000 0.06977 0.07428 2.10643 A16 2.10625 -0.01323 0.00000 -0.03755 -0.04139 2.06487 A17 2.12710 0.00812 0.00000 0.02342 0.02493 2.15202 A18 2.04984 0.00511 0.00000 0.01413 0.01564 2.06548 A19 2.15354 0.02709 0.00000 0.07423 0.06596 2.21950 A20 2.11854 -0.01437 0.00000 -0.03967 -0.04198 2.07656 A21 2.01111 -0.01271 0.00000 -0.03455 -0.03704 1.97407 A22 2.02340 -0.01458 0.00000 -0.03777 -0.04054 1.98286 A23 1.88581 0.01359 0.00000 0.01141 0.01322 1.89903 A24 1.88586 -0.00137 0.00000 0.00857 0.00985 1.89570 A25 1.90252 0.00126 0.00000 0.01639 0.01610 1.91862 A26 1.90250 0.01296 0.00000 0.03688 0.03798 1.94047 A27 1.85675 -0.01209 0.00000 -0.03685 -0.03712 1.81963 A28 2.02340 -0.01495 0.00000 -0.03848 -0.04127 1.98213 A29 1.90250 0.00204 0.00000 0.01587 0.01571 1.91821 A30 1.90252 0.01279 0.00000 0.03671 0.03780 1.94032 A31 1.88586 0.01331 0.00000 0.01336 0.01515 1.90100 A32 1.88581 -0.00102 0.00000 0.00777 0.00909 1.89490 A33 1.85675 -0.01241 0.00000 -0.03652 -0.03686 1.81989 A34 2.15354 0.02880 0.00000 0.07747 0.06972 2.22326 A35 2.01111 -0.01366 0.00000 -0.03645 -0.03873 1.97238 A36 2.11854 -0.01514 0.00000 -0.04104 -0.04317 2.07537 A37 2.10625 -0.01313 0.00000 -0.03790 -0.04150 2.06475 A38 2.04984 0.00541 0.00000 0.01539 0.01686 2.06669 A39 2.12710 0.00772 0.00000 0.02251 0.02398 2.15107 A40 1.83912 0.03421 0.00000 -0.00497 -0.00604 1.83307 A41 1.82748 0.03446 0.00000 -0.00066 -0.00187 1.82561 D1 0.00002 -0.00241 0.00000 -0.01512 -0.01617 -0.01614 D2 3.14153 -0.01372 0.00000 -0.08251 -0.08396 3.05758 D3 -0.00005 0.00187 0.00000 0.01136 0.01180 0.01174 D4 3.14157 -0.03135 0.00000 -0.19196 -0.19529 2.94628 D5 -3.14154 0.01605 0.00000 0.09583 0.09706 -3.04448 D6 0.00008 -0.01717 0.00000 -0.10749 -0.11003 -0.10995 D7 0.00001 0.00208 0.00000 0.01336 0.01440 0.01441 D8 3.14155 0.01392 0.00000 0.08297 0.08420 -3.05744 D9 -0.00004 -0.00092 0.00000 -0.00634 -0.00688 -0.00692 D10 3.14158 0.03139 0.00000 0.19004 0.19291 -2.94870 D11 -3.14157 -0.01576 0.00000 -0.09360 -0.09474 3.04687 D12 0.00005 0.01655 0.00000 0.10278 0.10505 0.10510 D13 0.00006 -0.00056 0.00000 -0.00297 -0.00292 -0.00287 D14 -3.14157 0.03656 0.00000 0.22429 0.21871 -2.92286 D15 -3.14157 -0.03668 0.00000 -0.22248 -0.21715 2.92447 D16 -0.00001 0.00045 0.00000 0.00479 0.00448 0.00447 D17 -2.27896 -0.06004 0.00000 -0.31225 -0.31014 -2.58910 D18 0.86267 -0.01969 0.00000 -0.06704 -0.06607 0.79660 D19 2.29994 0.06066 0.00000 0.32029 0.31825 2.61820 D20 -0.84161 0.01919 0.00000 0.06642 0.06570 -0.77592 D21 0.63258 0.00255 0.00000 0.00162 0.00116 0.63374 D22 -0.66268 -0.00521 0.00000 -0.01075 -0.01018 -0.67287 D23 0.00006 -0.03586 0.00000 -0.19936 -0.19890 -0.19885 D24 3.14157 -0.00205 0.00000 -0.01244 -0.01316 3.12841 D25 -3.14153 -0.02853 0.00000 -0.15539 -0.15470 2.98695 D26 -0.00002 0.00529 0.00000 0.03152 0.03104 0.03103 D27 0.00023 0.00110 0.00000 0.00493 0.00498 0.00521 D28 -3.14137 0.00713 0.00000 0.04307 0.04299 -3.09838 D29 -3.14137 -0.00592 0.00000 -0.03714 -0.03699 3.10482 D30 0.00022 0.00011 0.00000 0.00100 0.00101 0.00123 D31 -0.00057 0.03376 0.00000 0.18918 0.18942 0.18886 D32 2.13987 0.03591 0.00000 0.19329 0.19237 2.33224 D33 -2.14102 0.02800 0.00000 0.16041 0.16068 -1.98034 D34 3.14110 0.00184 0.00000 0.01279 0.01286 -3.12922 D35 -1.00165 0.00400 0.00000 0.01690 0.01581 -0.98583 D36 1.00065 -0.00392 0.00000 -0.01599 -0.01588 0.98477 D37 0.00078 0.00006 0.00000 -0.00152 -0.00155 -0.00077 D38 2.13243 0.00860 0.00000 0.00126 0.00112 2.13355 D39 -2.13083 0.00194 0.00000 -0.01341 -0.01300 -2.14383 D40 -2.13083 -0.00849 0.00000 -0.00264 -0.00252 -2.13335 D41 0.00082 0.00005 0.00000 0.00014 0.00015 0.00098 D42 2.02075 -0.00661 0.00000 -0.01453 -0.01397 2.00677 D43 2.13243 -0.00189 0.00000 0.01204 0.01159 2.14402 D44 -2.01910 0.00665 0.00000 0.01483 0.01426 -2.00484 D45 0.00082 -0.00001 0.00000 0.00016 0.00013 0.00096 D46 -0.53976 -0.00120 0.00000 0.02529 0.02710 -0.51266 D47 1.67292 -0.00942 0.00000 -0.00332 -0.00400 1.66891 D48 -2.56116 -0.00009 0.00000 0.02842 0.02825 -2.53291 D49 -0.00056 -0.03331 0.00000 -0.18420 -0.18462 -0.18518 D50 3.14111 -0.00214 0.00000 -0.01395 -0.01408 3.12703 D51 -2.14101 -0.03600 0.00000 -0.18867 -0.18799 -2.32900 D52 1.00066 -0.00484 0.00000 -0.01842 -0.01745 0.98321 D53 2.13988 -0.02776 0.00000 -0.15675 -0.15720 1.98268 D54 -1.00164 0.00341 0.00000 0.01349 0.01335 -0.98829 D55 -1.61899 0.00880 0.00000 0.00365 0.00416 -1.61484 D56 0.59370 0.00045 0.00000 -0.02486 -0.02681 0.56689 D57 2.61507 -0.00054 0.00000 -0.02781 -0.02784 2.58723 D58 0.00005 0.03426 0.00000 0.19107 0.19063 0.19068 D59 -3.14154 0.02796 0.00000 0.15121 0.15066 -2.99087 D60 3.14156 0.00124 0.00000 0.01068 0.01121 -3.13041 D61 -0.00002 -0.00506 0.00000 -0.02918 -0.02875 -0.02878 Item Value Threshold Converged? Maximum Force 0.057831 0.000450 NO RMS Force 0.017065 0.000300 NO Maximum Displacement 0.986429 0.001800 NO RMS Displacement 0.224648 0.001200 NO Predicted change in Energy=-1.495799D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275436 0.082151 0.675109 2 8 0 2.076821 -1.063663 0.914519 3 6 0 1.286078 -2.222891 0.706718 4 6 0 -0.096692 -1.782556 0.291241 5 6 0 -0.102956 -0.384296 0.269510 6 1 0 -0.945421 -2.464733 0.239166 7 1 0 -0.960787 0.287454 0.200012 8 8 0 1.807559 -3.299177 0.961918 9 8 0 1.785477 1.170583 0.899992 10 6 0 0.862810 -0.422013 -2.101608 11 6 0 -0.295735 0.218464 -1.837505 12 6 0 -1.656081 -0.378753 -1.763256 13 6 0 -1.654366 -1.885574 -1.761552 14 6 0 -0.294123 -2.478062 -1.835427 15 6 0 0.863414 -1.839452 -2.097123 16 1 0 1.819168 0.102672 -2.281157 17 1 0 -0.305968 1.321852 -1.825694 18 1 0 -2.159169 -0.003498 -0.860334 19 1 0 -2.158169 -2.259965 -0.857040 20 1 0 -0.302746 -3.581124 -1.818827 21 1 0 1.819518 -2.365465 -2.272003 22 1 0 -2.270137 -2.294011 -2.611548 23 1 0 -2.273567 0.026529 -2.613546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418600 0.000000 3 C 2.305283 1.418543 0.000000 4 C 2.346747 2.372644 1.509493 0.000000 5 C 1.510645 2.372552 2.345420 1.398442 0.000000 6 H 3.407179 3.398977 2.292745 1.090146 2.244746 7 H 2.295334 3.400455 3.406902 2.244977 1.091765 8 O 3.434937 2.252171 1.222891 2.525098 3.553312 9 O 1.222864 2.253208 3.435465 3.554457 2.526131 10 C 2.852122 3.313995 3.362887 2.915038 2.560533 11 C 2.966545 3.853116 3.864636 2.928354 2.199999 12 C 3.840814 4.644797 4.261210 2.936548 2.558196 13 C 4.288706 4.664616 3.853874 2.578937 2.964105 14 C 3.914205 3.896679 3.004105 2.246203 2.975090 15 C 3.398175 3.338292 2.861328 2.574748 2.941480 16 H 3.005924 3.411608 3.823588 3.720462 3.230728 17 H 3.208070 4.344783 4.638203 3.763318 2.709620 18 H 3.763168 4.713562 4.387606 2.957192 2.376882 19 H 4.429744 4.743912 3.782797 2.407521 3.001858 20 H 4.704249 4.412610 3.278343 2.780232 3.823712 21 H 3.869408 3.451785 3.029465 3.252978 3.752363 22 H 5.386962 5.730877 4.864423 3.662190 4.079728 23 H 4.838777 5.706280 5.362379 4.055781 3.632126 6 7 8 9 10 6 H 0.000000 7 H 2.752508 0.000000 8 O 2.966069 4.594361 0.000000 9 O 4.594563 2.968477 4.470243 0.000000 10 C 3.594666 3.020977 4.307646 3.520977 0.000000 11 C 3.454591 2.144418 4.963306 3.568173 1.349883 12 C 2.977590 2.186707 5.286988 4.619270 2.541882 13 C 2.200205 3.008460 4.626065 5.315677 2.931522 14 C 2.174466 3.497932 3.593944 5.011972 2.374170 15 C 3.020118 3.623295 3.518514 4.346632 1.417446 16 H 4.537240 3.730750 4.700026 3.355783 1.105511 17 H 4.360135 2.366908 5.795834 3.438952 2.117365 18 H 2.956309 1.626378 5.469646 4.476321 3.293672 19 H 1.647530 3.006730 4.485038 5.514360 3.748777 20 H 2.427899 4.413005 3.502202 5.859297 3.379122 21 H 3.736403 4.569347 3.366037 4.750405 2.172862 22 H 3.148109 4.035248 5.514311 6.386105 3.685075 23 H 4.013517 3.115699 6.363949 5.489048 3.209381 11 12 13 14 15 11 C 0.000000 12 C 1.487523 0.000000 13 C 2.505717 1.506822 0.000000 14 C 2.696527 2.503445 1.485517 0.000000 15 C 2.376141 2.931376 2.540463 1.347665 0.000000 16 H 2.164035 3.546456 4.035907 3.365243 2.172367 17 H 1.103499 2.172272 3.479924 3.799945 3.381564 18 H 2.115779 1.099628 2.146911 3.248487 3.746517 19 H 3.251551 2.147622 1.100967 2.116477 3.293115 20 H 3.799639 3.477036 2.169111 1.103220 2.114427 21 H 3.367457 4.035547 3.543829 2.161193 1.105173 22 H 3.287847 2.182860 1.126273 2.130932 3.207866 23 H 2.133284 1.126293 2.182989 3.285824 3.686357 16 17 18 19 20 16 H 0.000000 17 H 2.491997 0.000000 18 H 4.225776 2.474435 0.000000 19 H 4.840390 4.147090 2.256470 0.000000 20 H 4.276286 4.902982 4.142996 2.472466 0.000000 21 H 2.468154 4.279391 4.837525 4.223179 2.487408 22 H 4.751386 4.189272 2.885397 1.758407 2.481067 23 H 4.106916 2.483952 1.757197 2.885600 4.186988 21 22 23 21 H 0.000000 22 H 4.104349 0.000000 23 H 4.753065 2.320544 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 1.493958 -1.138022 -0.224795 2 8 0 2.192645 0.029061 0.177920 3 6 0 1.456125 1.166896 -0.240568 4 6 0 0.203650 0.689148 -0.934566 5 6 0 0.224913 -0.709085 -0.923068 6 1 0 -0.448532 1.352131 -1.503363 7 1 0 -0.406231 -1.399993 -1.485433 8 8 0 1.971878 2.258928 -0.048407 9 8 0 2.043777 -2.210636 -0.018406 10 6 0 -0.788549 -0.699967 1.428345 11 6 0 -1.393742 -1.359056 0.417637 12 6 0 -2.312094 -0.789139 -0.604393 13 6 0 -2.354008 0.717100 -0.605144 14 6 0 -1.470465 1.336378 0.415937 15 6 0 -0.826632 0.716963 1.424899 16 1 0 -0.230576 -1.208040 2.236233 17 1 0 -1.360039 -2.461939 0.402629 18 1 0 -2.010420 -1.156189 -1.596083 19 1 0 -2.073759 1.099390 -1.598846 20 1 0 -1.497135 2.439123 0.397578 21 1 0 -0.296422 1.259225 2.228787 22 1 0 -3.403336 1.094911 -0.448108 23 1 0 -3.338892 -1.224737 -0.447953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586276 0.8504502 0.6424315 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9064817437 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) = -0.233752380537E-01 A.U. after 15 cycles Convg = 0.7164D-08 -V/T = 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008871467 -0.010996022 0.004529231 2 8 -0.007616174 0.000522561 -0.003587381 3 6 -0.009649888 0.010297968 0.004272154 4 6 0.023312843 0.030638044 0.033385693 5 6 0.023902738 -0.030397411 0.037043918 6 1 0.007599538 -0.004014432 0.021491490 7 1 0.008303441 0.005071831 0.023684114 8 8 -0.003325594 0.010488744 -0.004761627 9 8 -0.003390612 -0.010868869 -0.004463933 10 6 0.012084195 0.004470103 -0.014755920 11 6 -0.007914759 0.027996516 -0.023350583 12 6 -0.000078747 -0.000200965 -0.029276850 13 6 -0.000143538 0.000003196 -0.027171601 14 6 -0.008875902 -0.029173640 -0.019146888 15 6 0.012693891 -0.003257066 -0.013910046 16 1 -0.003798895 0.001052838 0.001663327 17 1 0.000595347 0.002865184 0.001581553 18 1 -0.018664849 0.004703031 0.008070388 19 1 -0.017061797 -0.005102995 0.007858751 20 1 0.000605896 -0.003064299 0.002346411 21 1 -0.003457467 -0.000974233 0.001662059 22 1 0.001796318 0.002472480 -0.003559187 23 1 0.001955482 -0.002532564 -0.003605072 ------------------------------------------------------------------- Cartesian Forces: Max 0.037043918 RMS 0.013941115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043961563 RMS 0.008391877 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.48D-02 DEPred=-1.50D-01 R= 3.00D-01 Trust test= 3.00D-01 RLast= 9.10D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00498 0.00906 0.00967 0.00996 0.01268 Eigenvalues --- 0.01336 0.01515 0.01518 0.01670 0.01705 Eigenvalues --- 0.02122 0.02155 0.02400 0.03191 0.03748 Eigenvalues --- 0.03877 0.04752 0.05312 0.06049 0.06706 Eigenvalues --- 0.06772 0.07563 0.08033 0.09060 0.09631 Eigenvalues --- 0.15340 0.15712 0.15754 0.15886 0.15984 Eigenvalues --- 0.16254 0.16557 0.21707 0.22286 0.22422 Eigenvalues --- 0.24602 0.24907 0.24919 0.28245 0.28620 Eigenvalues --- 0.31016 0.31023 0.31118 0.31388 0.31958 Eigenvalues --- 0.32707 0.32985 0.33530 0.33556 0.33586 Eigenvalues --- 0.33683 0.33975 0.34495 0.38135 0.41816 Eigenvalues --- 0.43034 0.47689 0.53150 0.56264 0.96865 Eigenvalues --- 0.969661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.86433163D-02 EMin= 4.97984967D-03 Quartic linear search produced a step of -0.19703. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.06050511 RMS(Int)= 0.00199538 Iteration 2 RMS(Cart)= 0.00253638 RMS(Int)= 0.00083618 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00083618 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083618 Iteration 1 RMS(Cart)= 0.00007500 RMS(Int)= 0.00001310 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00001409 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00001469 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00001491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68076 -0.01480 -0.00346 -0.01928 -0.02198 2.65879 R2 2.85471 -0.01745 -0.00491 -0.03242 -0.03765 2.81706 R3 2.31088 -0.01191 -0.00238 -0.00711 -0.00949 2.30139 R4 2.68066 -0.01416 -0.00344 -0.01838 -0.02103 2.65963 R5 2.85253 -0.01757 -0.00448 -0.03291 -0.03766 2.81487 R6 2.31093 -0.01164 -0.00239 -0.00692 -0.00932 2.30161 R7 2.64267 -0.02001 -0.01854 -0.02074 -0.04121 2.60146 R8 2.06008 0.00495 0.00014 0.00486 0.00459 2.06467 R9 4.24471 0.03990 0.00000 0.00000 0.00000 4.24470 R10 2.06314 0.00570 -0.00046 0.00535 0.00424 2.06738 R11 4.15740 0.04396 0.00000 0.00000 0.00000 4.15740 R12 3.11338 0.01787 0.00872 0.18623 0.19540 3.30878 R13 3.07341 0.01982 0.00736 0.19632 0.20387 3.27728 R14 2.55091 0.01452 -0.00293 0.01839 0.01542 2.56633 R15 2.67858 0.01636 0.01140 0.02350 0.03475 2.71334 R16 2.08911 -0.00306 -0.00205 -0.00493 -0.00698 2.08213 R17 2.81101 0.00701 -0.00215 0.01331 0.01124 2.82225 R18 2.08531 0.00288 -0.00088 0.00585 0.00498 2.09029 R19 2.84748 0.00993 0.00550 0.02411 0.03073 2.87821 R20 2.07800 0.02490 0.00959 0.04690 0.05695 2.13495 R21 2.12838 0.00074 -0.00034 0.00166 0.00132 2.12971 R22 2.80722 0.00699 -0.00141 0.01318 0.01183 2.81904 R23 2.08053 0.02327 0.00909 0.04449 0.05410 2.13463 R24 2.12835 0.00081 -0.00033 0.00180 0.00147 2.12982 R25 2.54672 0.01635 -0.00211 0.01999 0.01778 2.56449 R26 2.08478 0.00309 -0.00077 0.00622 0.00545 2.09023 R27 2.08847 -0.00279 -0.00193 -0.00447 -0.00640 2.08207 A1 1.88743 0.00425 0.00039 0.01010 0.00938 1.89681 A2 2.04010 -0.00326 0.00049 -0.00680 -0.00620 2.03390 A3 2.35291 -0.00085 -0.00034 -0.00042 -0.00065 2.35226 A4 1.89698 -0.00685 -0.00402 -0.01499 -0.01865 1.87833 A5 1.88870 0.00394 0.00014 0.00937 0.00844 1.89713 A6 2.03863 -0.00317 0.00078 -0.00656 -0.00572 2.03290 A7 2.35295 -0.00062 -0.00035 0.00028 -0.00002 2.35294 A8 1.87554 -0.00051 0.00180 -0.00189 0.00058 1.87612 A9 2.14575 -0.00222 -0.00450 0.00346 0.00330 2.14904 A10 2.24140 0.00229 0.00674 -0.01021 -0.00438 2.23702 A11 1.87599 -0.00085 0.00171 -0.00314 -0.00066 1.87533 A12 2.14605 -0.00202 -0.00456 0.00310 0.00304 2.14909 A13 2.23918 0.00238 0.00718 -0.01097 -0.00474 2.23444 A14 2.12598 -0.00205 -0.01477 -0.02282 -0.04064 2.08534 A15 2.10643 -0.00252 -0.01463 -0.02224 -0.04018 2.06625 A16 2.06487 0.00152 0.00815 0.00033 0.00846 2.07333 A17 2.15202 -0.00376 -0.00491 -0.01201 -0.01737 2.13466 A18 2.06548 0.00210 -0.00308 0.00944 0.00586 2.07134 A19 2.21950 -0.00698 -0.01300 -0.01878 -0.03071 2.18879 A20 2.07656 0.00287 0.00827 0.00193 0.01051 2.08707 A21 1.97407 0.00359 0.00730 0.00609 0.01374 1.98781 A22 1.98286 0.00481 0.00799 0.00201 0.00960 1.99246 A23 1.89903 -0.00128 -0.00261 -0.02139 -0.02450 1.87453 A24 1.89570 -0.00240 -0.00194 0.00519 0.00318 1.89889 A25 1.91862 -0.00593 -0.00317 -0.01471 -0.01709 1.90152 A26 1.94047 0.00045 -0.00748 0.00768 0.00016 1.94063 A27 1.81963 0.00427 0.00731 0.02244 0.02962 1.84925 A28 1.98213 0.00427 0.00813 0.00224 0.01018 1.99231 A29 1.91821 -0.00495 -0.00310 -0.01384 -0.01631 1.90189 A30 1.94032 0.00025 -0.00745 0.00671 -0.00080 1.93952 A31 1.90100 -0.00159 -0.00298 -0.02016 -0.02364 1.87736 A32 1.89490 -0.00178 -0.00179 0.00491 0.00293 1.89783 A33 1.81989 0.00372 0.00726 0.02130 0.02857 1.84846 A34 2.22326 -0.00755 -0.01374 -0.01928 -0.03196 2.19130 A35 1.97238 0.00386 0.00763 0.00674 0.01476 1.98715 A36 2.07537 0.00321 0.00851 0.00352 0.01241 2.08778 A37 2.06475 0.00201 0.00818 0.00142 0.00951 2.07426 A38 2.06669 0.00164 -0.00332 0.00825 0.00449 2.07118 A39 2.15107 -0.00376 -0.00472 -0.01163 -0.01676 2.13431 A40 1.83307 0.00215 0.00119 -0.00231 -0.00075 1.83233 A41 1.82561 0.00229 0.00037 -0.00052 0.00026 1.82587 D1 -0.01614 -0.00144 0.00319 -0.03083 -0.02738 -0.04352 D2 3.05758 0.00026 0.01654 0.00456 0.02139 3.07897 D3 0.01174 0.00093 -0.00232 0.01996 0.01773 0.02947 D4 2.94628 -0.00101 0.03848 -0.03265 0.00635 2.95263 D5 -3.04448 -0.00114 -0.01912 -0.02433 -0.04356 -3.08804 D6 -0.10995 -0.00308 0.02168 -0.07695 -0.05493 -0.16488 D7 0.01441 0.00144 -0.00284 0.02988 0.02677 0.04117 D8 -3.05744 -0.00034 -0.01659 -0.00713 -0.02398 -3.08142 D9 -0.00692 -0.00092 0.00136 -0.01731 -0.01602 -0.02295 D10 -2.94870 0.00088 -0.03801 0.02556 -0.01300 -2.96170 D11 3.04687 0.00123 0.01867 0.02900 0.04780 3.09468 D12 0.10510 0.00303 -0.02070 0.07187 0.05082 0.15592 D13 -0.00287 0.00001 0.00058 -0.00156 -0.00099 -0.00386 D14 -2.92286 0.00280 -0.04309 0.05246 0.00985 -2.91301 D15 2.92447 -0.00263 0.04278 -0.04538 -0.00300 2.92147 D16 0.00447 0.00016 -0.00088 0.00865 0.00785 0.01232 D17 -2.58910 0.00298 0.06111 0.03551 0.09553 -2.49356 D18 0.79660 0.00568 0.01302 0.08637 0.09833 0.89493 D19 2.61820 -0.00294 -0.06271 -0.03609 -0.09765 2.52055 D20 -0.77592 -0.00588 -0.01294 -0.09873 -0.11067 -0.88658 D21 0.63374 0.00298 -0.00023 -0.05231 -0.05179 0.58196 D22 -0.67287 -0.00263 0.00201 0.05941 0.06056 -0.61231 D23 -0.19885 -0.00598 0.03919 -0.10922 -0.06996 -0.26880 D24 3.12841 -0.00274 0.00259 -0.03416 -0.03124 3.09716 D25 2.98695 -0.00242 0.03048 -0.04869 -0.01856 2.96839 D26 0.03103 0.00083 -0.00612 0.02637 0.02015 0.05118 D27 0.00521 0.00030 -0.00098 0.00316 0.00213 0.00735 D28 -3.09838 0.00351 -0.00847 0.05910 0.05098 -3.04741 D29 3.10482 -0.00323 0.00729 -0.05486 -0.04798 3.05685 D30 0.00123 -0.00003 -0.00020 0.00108 0.00086 0.00209 D31 0.18886 0.00576 -0.03732 0.10459 0.06704 0.25590 D32 2.33224 0.00047 -0.03790 0.07118 0.03379 2.36604 D33 -1.98034 0.00360 -0.03166 0.08926 0.05751 -1.92283 D34 -3.12922 0.00269 -0.00253 0.03305 0.03028 -3.09894 D35 -0.98583 -0.00259 -0.00312 -0.00036 -0.00297 -0.98880 D36 0.98477 0.00053 0.00313 0.01772 0.02074 1.00551 D37 -0.00077 0.00016 0.00030 -0.00217 -0.00190 -0.00267 D38 2.13355 -0.00259 -0.00022 -0.03707 -0.03736 2.09619 D39 -2.14383 -0.00085 0.00256 -0.01546 -0.01280 -2.15663 D40 -2.13335 0.00285 0.00050 0.03515 0.03561 -2.09774 D41 0.00098 0.00010 -0.00003 0.00024 0.00014 0.00112 D42 2.00677 0.00184 0.00275 0.02185 0.02471 2.03148 D43 2.14402 0.00092 -0.00228 0.01210 0.00968 2.15370 D44 -2.00484 -0.00182 -0.00281 -0.02281 -0.02578 -2.03062 D45 0.00096 -0.00009 -0.00003 -0.00120 -0.00122 -0.00026 D46 -0.51266 -0.00412 -0.00534 0.00262 -0.00378 -0.51644 D47 1.66891 -0.00291 0.00079 -0.01927 -0.01884 1.65007 D48 -2.53291 -0.00293 -0.00557 -0.00502 -0.01084 -2.54375 D49 -0.18518 -0.00573 0.03638 -0.09924 -0.06253 -0.24772 D50 3.12703 -0.00288 0.00277 -0.03724 -0.03424 3.09279 D51 -2.32900 -0.00111 0.03704 -0.06800 -0.03124 -2.36025 D52 0.98321 0.00174 0.00344 -0.00600 -0.00295 0.98026 D53 1.98268 -0.00375 0.03097 -0.08525 -0.05406 1.92862 D54 -0.98829 -0.00090 -0.00263 -0.02325 -0.02577 -1.01406 D55 -1.61484 0.00196 -0.00082 0.01085 0.01048 -1.60436 D56 0.56689 0.00292 0.00528 -0.00938 -0.00291 0.56398 D57 2.58723 0.00203 0.00548 -0.00205 0.00379 2.59102 D58 0.19068 0.00559 -0.03756 0.10308 0.06547 0.25615 D59 -2.99087 0.00236 -0.02968 0.04473 0.01530 -2.97558 D60 -3.13041 0.00257 -0.00221 0.03796 0.03555 -3.09486 D61 -0.02878 -0.00067 0.00566 -0.02039 -0.01463 -0.04341 Item Value Threshold Converged? Maximum Force 0.022731 0.000450 NO RMS Force 0.006468 0.000300 NO Maximum Displacement 0.226751 0.001800 NO RMS Displacement 0.060794 0.001200 NO Predicted change in Energy=-1.340291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277671 0.062100 0.624129 2 8 0 2.098044 -1.067747 0.797315 3 6 0 1.286561 -2.209040 0.656721 4 6 0 -0.098415 -1.772313 0.325191 5 6 0 -0.103899 -0.395885 0.302000 6 1 0 -0.954575 -2.451069 0.324681 7 1 0 -0.968383 0.274458 0.289335 8 8 0 1.826141 -3.285135 0.841927 9 8 0 1.806807 1.147765 0.780608 10 6 0 0.859465 -0.409867 -2.058579 11 6 0 -0.301225 0.243551 -1.793754 12 6 0 -1.662588 -0.370403 -1.808154 13 6 0 -1.659604 -1.893480 -1.804132 14 6 0 -0.297268 -2.501127 -1.790159 15 6 0 0.861801 -1.845686 -2.052071 16 1 0 1.816475 0.119861 -2.190939 17 1 0 -0.308664 1.348930 -1.753613 18 1 0 -2.209040 -0.002177 -0.890455 19 1 0 -2.205494 -2.259335 -0.885361 20 1 0 -0.300772 -3.605993 -1.737943 21 1 0 1.820856 -2.373298 -2.177641 22 1 0 -2.229727 -2.303146 -2.685821 23 1 0 -2.233801 0.033509 -2.691716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406969 0.000000 3 C 2.271392 1.407416 0.000000 4 C 2.312584 2.354515 1.489564 0.000000 5 C 1.490723 2.354844 2.312301 1.376634 0.000000 6 H 3.374702 3.384589 2.278491 1.092576 2.224398 7 H 2.280777 3.385636 3.374539 2.224276 1.094008 8 O 3.398859 2.234442 1.217961 2.501912 3.516297 9 O 1.217842 2.234635 3.399139 3.516266 2.502543 10 C 2.755825 3.181669 3.285162 2.907946 2.549627 11 C 2.893440 3.766913 3.813279 2.931684 2.200001 12 C 3.840336 4.627862 4.260713 2.993852 2.623530 13 C 4.283495 4.644274 3.851657 2.643107 3.016422 14 C 3.857376 3.806195 2.929343 2.246201 2.974317 15 C 3.312799 3.201950 2.765863 2.564912 2.928506 16 H 2.866750 3.227903 3.716686 3.684839 3.188821 17 H 3.134652 4.259085 4.584060 3.756033 2.704044 18 H 3.802006 4.747102 4.413981 3.010966 2.451239 19 H 4.449726 4.771972 3.817721 2.478389 3.049422 20 H 4.639588 4.315616 3.194607 2.767644 3.808532 21 H 3.751817 3.260623 2.888955 3.210756 3.709915 22 H 5.371405 5.691050 4.852393 3.726992 4.133262 23 H 4.829708 5.670184 5.351075 4.113708 3.699081 6 7 8 9 10 6 H 0.000000 7 H 2.725792 0.000000 8 O 2.948829 4.559104 0.000000 9 O 4.559025 2.950541 4.433367 0.000000 10 C 3.624524 3.053200 4.196971 3.374115 0.000000 11 C 3.489358 2.187537 4.891230 3.448005 1.358045 12 C 3.062587 2.301571 5.262112 4.587289 2.534762 13 C 2.310804 3.091981 4.592249 5.286403 2.934546 14 C 2.215198 3.532501 3.471514 4.934611 2.404881 15 C 3.051993 3.650585 3.373009 4.228221 1.435836 16 H 4.540567 3.732438 4.559865 3.144324 1.101817 17 H 4.379098 2.400699 5.724402 3.307258 2.133282 18 H 3.007875 1.734261 5.482851 4.499094 3.308541 19 H 1.750932 3.054581 4.504428 5.521082 3.767087 20 H 2.452697 4.428709 3.358934 5.777820 3.415286 21 H 3.737738 4.569075 3.154246 4.598839 2.189410 22 H 3.272768 4.133592 5.464373 6.341807 3.677097 23 H 4.111958 3.247461 6.323224 5.442895 3.188375 11 12 13 14 15 11 C 0.000000 12 C 1.493471 0.000000 13 C 2.532233 1.523085 0.000000 14 C 2.744684 2.530693 1.491774 0.000000 15 C 2.405051 2.934023 2.534017 1.357071 0.000000 16 H 2.158172 3.534227 4.035627 3.390887 2.189535 17 H 1.106132 2.189108 3.512949 3.850248 3.415353 18 H 2.125110 1.129767 2.171108 3.272475 3.765361 19 H 3.273509 2.171257 1.129596 2.125664 3.307660 20 H 3.849949 3.511198 2.187123 1.106104 2.132823 21 H 3.390944 4.035157 3.533177 2.157066 1.101785 22 H 3.316711 2.197143 1.127050 2.139113 3.188802 23 H 2.141332 1.126992 2.197906 3.314716 3.677400 16 17 18 19 20 16 H 0.000000 17 H 2.493608 0.000000 18 H 4.232130 2.486355 0.000000 19 H 4.851942 4.167902 2.257166 0.000000 20 H 4.309284 4.954954 4.164998 2.483616 0.000000 21 H 2.493199 4.309251 4.849653 4.230186 2.492825 22 H 4.742112 4.230503 2.918599 1.801155 2.513315 23 H 4.082030 2.513270 1.801785 2.919050 4.229924 21 22 23 21 H 0.000000 22 H 4.082939 0.000000 23 H 4.743125 2.336665 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 1.463360 -1.122699 -0.253574 2 8 0 2.145634 0.025669 0.188368 3 6 0 1.430653 1.148405 -0.268891 4 6 0 0.211904 0.679109 -0.985279 5 6 0 0.229283 -0.697365 -0.973575 6 1 0 -0.426201 1.341350 -1.575178 7 1 0 -0.386623 -1.384122 -1.561689 8 8 0 1.919556 2.237943 -0.029495 9 8 0 1.983544 -2.194881 -0.002628 10 6 0 -0.702795 -0.710907 1.399534 11 6 0 -1.341989 -1.380983 0.406198 12 6 0 -2.353375 -0.793382 -0.522392 13 6 0 -2.389768 0.729268 -0.521814 14 6 0 -1.411118 1.362829 0.408904 15 6 0 -0.735573 0.724554 1.397785 16 1 0 -0.087449 -1.224837 2.155328 17 1 0 -1.289684 -2.485316 0.370978 18 1 0 -2.105552 -1.154039 -1.563969 19 1 0 -2.160716 1.102453 -1.563089 20 1 0 -1.407607 2.468234 0.369737 21 1 0 -0.142753 1.267744 2.151070 22 1 0 -3.421588 1.110848 -0.276896 23 1 0 -3.365201 -1.225137 -0.277635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2707175 0.8752152 0.6556640 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 470.9381553238 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) = -0.376906662495E-01 A.U. after 13 cycles Convg = 0.6819D-08 -V/T = 0.9992 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 -0.001686783 0.000766489 0.000861719 2 8 0.002574473 0.000320513 0.002526829 3 6 -0.002211704 -0.001266056 0.000674213 4 6 0.001696928 0.005093662 0.027684460 5 6 0.001731571 -0.005461335 0.030944579 6 1 0.005629458 -0.002501622 0.015110806 7 1 0.006155083 0.003109209 0.016585409 8 8 0.002192228 -0.003796858 0.000270861 9 8 0.002129798 0.003980571 0.000112610 10 6 0.002177383 -0.009694826 -0.010500410 11 6 -0.005941555 0.013797155 -0.028388734 12 6 0.000065427 -0.002218729 -0.006419649 13 6 0.000054351 0.002428973 -0.006065579 14 6 -0.005277826 -0.013745645 -0.024029045 15 6 0.001697773 0.009559990 -0.009755603 16 1 -0.001295299 0.000146259 0.000321726 17 1 0.000501333 -0.000525781 0.001893152 18 1 -0.007776795 -0.001322428 -0.007630193 19 1 -0.006944301 0.000849785 -0.007123408 20 1 0.000568836 0.000678823 0.002262130 21 1 -0.001245745 -0.000117078 0.000363633 22 1 0.002529336 0.003082302 0.000120415 23 1 0.002676029 -0.003163373 0.000180078 ------------------------------------------------------------------- Cartesian Forces: Max 0.030944579 RMS 0.008528127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041046189 RMS 0.005618734 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.43D-02 DEPred=-1.34D-02 R= 1.07D+00 SS= 1.41D+00 RLast= 4.56D-01 DXNew= 5.0454D-01 1.3687D+00 Trust test= 1.07D+00 RLast= 4.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00470 0.00935 0.00981 0.00989 0.01266 Eigenvalues --- 0.01351 0.01502 0.01519 0.01679 0.01715 Eigenvalues --- 0.02127 0.02160 0.02421 0.03207 0.03601 Eigenvalues --- 0.03704 0.04819 0.05296 0.06170 0.06908 Eigenvalues --- 0.06977 0.07531 0.08475 0.09058 0.09441 Eigenvalues --- 0.14877 0.15266 0.15552 0.15679 0.15926 Eigenvalues --- 0.15963 0.16383 0.19621 0.21493 0.22296 Eigenvalues --- 0.24616 0.24988 0.24993 0.28476 0.28878 Eigenvalues --- 0.30375 0.31023 0.31075 0.31173 0.31986 Eigenvalues --- 0.32782 0.33057 0.33533 0.33556 0.33630 Eigenvalues --- 0.33683 0.33911 0.34162 0.39463 0.42977 Eigenvalues --- 0.43628 0.51348 0.53071 0.59638 0.96965 Eigenvalues --- 0.995811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20319212D-02 EMin= 4.70082567D-03 Quartic linear search produced a step of 0.46990. Iteration 1 RMS(Cart)= 0.06730145 RMS(Int)= 0.00775094 Iteration 2 RMS(Cart)= 0.00925230 RMS(Int)= 0.00183763 Iteration 3 RMS(Cart)= 0.00004709 RMS(Int)= 0.00183727 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00183727 Iteration 1 RMS(Cart)= 0.00020245 RMS(Int)= 0.00002284 Iteration 2 RMS(Cart)= 0.00001229 RMS(Int)= 0.00002350 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00002359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65879 0.00393 -0.01033 0.02028 0.01088 2.66966 R2 2.81706 0.00231 -0.01769 0.02126 0.00320 2.82026 R3 2.30139 0.00449 -0.00446 0.00984 0.00538 2.30677 R4 2.65963 0.00426 -0.00988 0.02097 0.01204 2.67167 R5 2.81487 0.00201 -0.01770 0.01998 0.00195 2.81682 R6 2.30161 0.00437 -0.00438 0.00963 0.00525 2.30687 R7 2.60146 0.00803 -0.01937 0.03544 0.01325 2.61471 R8 2.06467 -0.00027 0.00216 -0.00446 -0.00300 2.06167 R9 4.24470 0.03719 0.00000 0.00000 0.00000 4.24470 R10 2.06738 0.00023 0.00199 -0.00463 -0.00367 2.06370 R11 4.15740 0.04105 0.00000 0.00000 0.00000 4.15740 R12 3.30878 0.01065 0.09182 0.16694 0.25978 3.56857 R13 3.27728 0.01219 0.09580 0.17481 0.27110 3.54838 R14 2.56633 0.00327 0.00725 0.00378 0.01098 2.57731 R15 2.71334 -0.00808 0.01633 -0.04172 -0.02551 2.68782 R16 2.08213 -0.00109 -0.00328 -0.00145 -0.00473 2.07740 R17 2.82225 -0.00094 0.00528 -0.00618 -0.00084 2.82142 R18 2.09029 -0.00046 0.00234 -0.00302 -0.00068 2.08961 R19 2.87821 -0.00435 0.01444 -0.02614 -0.00991 2.86830 R20 2.13495 0.00394 0.02676 -0.00952 0.01824 2.15318 R21 2.12971 -0.00263 0.00062 -0.01109 -0.01047 2.11923 R22 2.81904 -0.00089 0.00556 -0.00661 -0.00101 2.81803 R23 2.13463 0.00341 0.02542 -0.00928 0.01719 2.15181 R24 2.12982 -0.00249 0.00069 -0.01058 -0.00989 2.11993 R25 2.56449 0.00303 0.00835 0.00172 0.01001 2.57450 R26 2.09023 -0.00057 0.00256 -0.00362 -0.00106 2.08917 R27 2.08207 -0.00107 -0.00301 -0.00157 -0.00458 2.07749 A1 1.89681 -0.00083 0.00441 -0.00890 -0.00579 1.89102 A2 2.03390 0.00031 -0.00291 0.00455 0.00193 2.03583 A3 2.35226 0.00051 -0.00030 0.00403 0.00402 2.35627 A4 1.87833 0.00175 -0.00877 0.01572 0.00723 1.88556 A5 1.89713 -0.00092 0.00396 -0.00901 -0.00631 1.89082 A6 2.03290 0.00023 -0.00269 0.00399 0.00155 2.03445 A7 2.35294 0.00068 -0.00001 0.00468 0.00492 2.35786 A8 1.87612 0.00012 0.00027 0.00226 0.00341 1.87953 A9 2.14904 -0.00001 0.00155 0.01423 0.02080 2.16985 A10 2.23702 -0.00053 -0.00206 -0.01643 -0.02417 2.21285 A11 1.87533 -0.00011 -0.00031 0.00151 0.00219 1.87752 A12 2.14909 0.00002 0.00143 0.01362 0.01997 2.16906 A13 2.23444 -0.00037 -0.00223 -0.01712 -0.02515 2.20930 A14 2.08534 -0.00349 -0.01910 -0.05863 -0.08474 2.00059 A15 2.06625 -0.00378 -0.01888 -0.05929 -0.08632 1.97993 A16 2.07333 0.00061 0.00398 -0.00711 -0.00615 2.06718 A17 2.13466 -0.00110 -0.00816 -0.00073 -0.00918 2.12547 A18 2.07134 0.00031 0.00275 0.00280 0.00514 2.07648 A19 2.18879 -0.00248 -0.01443 -0.00704 -0.02395 2.16483 A20 2.08707 0.00052 0.00494 -0.00461 0.00010 2.08717 A21 1.98781 0.00138 0.00646 0.00100 0.00715 1.99496 A22 1.99246 0.00086 0.00451 -0.00778 -0.00640 1.98606 A23 1.87453 0.00266 -0.01151 0.02177 0.01064 1.88516 A24 1.89889 -0.00152 0.00150 -0.00610 -0.00440 1.89449 A25 1.90152 -0.00239 -0.00803 0.00210 -0.00400 1.89753 A26 1.94063 0.00017 0.00007 -0.00678 -0.00546 1.93517 A27 1.84925 0.00027 0.01392 -0.00172 0.01145 1.86070 A28 1.99231 0.00055 0.00479 -0.00706 -0.00516 1.98715 A29 1.90189 -0.00164 -0.00767 0.00257 -0.00318 1.89872 A30 1.93952 0.00007 -0.00037 -0.00623 -0.00549 1.93403 A31 1.87736 0.00224 -0.01111 0.01866 0.00776 1.88512 A32 1.89783 -0.00108 0.00138 -0.00578 -0.00423 1.89360 A33 1.84846 -0.00012 0.01342 -0.00086 0.01197 1.86043 A34 2.19130 -0.00242 -0.01502 -0.00600 -0.02322 2.16808 A35 1.98715 0.00146 0.00694 0.00184 0.00879 1.99593 A36 2.08778 0.00042 0.00583 -0.00444 0.00145 2.08922 A37 2.07426 0.00099 0.00447 -0.00648 -0.00495 2.06931 A38 2.07118 0.00009 0.00211 0.00266 0.00446 2.07565 A39 2.13431 -0.00122 -0.00788 -0.00075 -0.00885 2.12546 A40 1.83233 0.00839 -0.00035 0.00710 0.00706 1.83939 A41 1.82587 0.00833 0.00012 0.00618 0.00688 1.83275 D1 -0.04352 0.00023 -0.01286 0.03136 0.01863 -0.02489 D2 3.07897 -0.00029 0.01005 0.01753 0.02761 3.10657 D3 0.02947 -0.00015 0.00833 -0.01862 -0.01026 0.01921 D4 2.95263 -0.00222 0.00299 -0.03003 -0.02713 2.92550 D5 -3.08804 0.00052 -0.02047 -0.00114 -0.02154 -3.10958 D6 -0.16488 -0.00155 -0.02581 -0.01255 -0.03841 -0.20329 D7 0.04117 -0.00026 0.01258 -0.03236 -0.01988 0.02130 D8 -3.08142 0.00033 -0.01127 -0.01782 -0.02923 -3.11065 D9 -0.02295 0.00022 -0.00753 0.02134 0.01369 -0.00926 D10 -2.96170 0.00227 -0.00611 0.02340 0.01693 -2.94477 D11 3.09468 -0.00054 0.02246 0.00292 0.02544 3.12012 D12 0.15592 0.00151 0.02388 0.00498 0.02868 0.18461 D13 -0.00386 -0.00004 -0.00047 -0.00164 -0.00206 -0.00592 D14 -2.91301 0.00209 0.00463 0.00526 0.00776 -2.90525 D15 2.92147 -0.00214 -0.00141 0.00104 0.00159 2.92306 D16 0.01232 -0.00001 0.00369 0.00794 0.01142 0.02373 D17 -2.49356 -0.00048 0.04489 0.11451 0.15666 -2.33690 D18 0.89493 0.00192 0.04620 0.11359 0.15566 1.05059 D19 2.52055 0.00026 -0.04588 -0.12023 -0.16304 2.35751 D20 -0.88658 -0.00221 -0.05200 -0.13044 -0.17794 -1.06452 D21 0.58196 0.00130 -0.02433 -0.08254 -0.10473 0.47723 D22 -0.61231 -0.00120 0.02846 0.09905 0.12520 -0.48711 D23 -0.26880 -0.00450 -0.03287 -0.10265 -0.13511 -0.40391 D24 3.09716 -0.00141 -0.01468 -0.04240 -0.05695 3.04022 D25 2.96839 -0.00237 -0.00872 -0.04059 -0.04946 2.91893 D26 0.05118 0.00073 0.00947 0.01966 0.02870 0.07987 D27 0.00735 0.00030 0.00100 0.00289 0.00387 0.01122 D28 -3.04741 0.00210 0.02395 0.06057 0.08495 -2.96246 D29 3.05685 -0.00184 -0.02255 -0.05706 -0.08010 2.97675 D30 0.00209 -0.00004 0.00041 0.00062 0.00098 0.00307 D31 0.25590 0.00404 0.03150 0.09750 0.12848 0.38438 D32 2.36604 0.00345 0.01588 0.11068 0.12687 2.49291 D33 -1.92283 0.00439 0.02702 0.11685 0.14357 -1.77926 D34 -3.09894 0.00103 0.01423 0.03967 0.05347 -3.04548 D35 -0.98880 0.00045 -0.00140 0.05286 0.05186 -0.93695 D36 1.00551 0.00138 0.00975 0.05902 0.06856 1.07407 D37 -0.00267 0.00021 -0.00089 -0.00097 -0.00191 -0.00458 D38 2.09619 0.00226 -0.01756 0.02010 0.00234 2.09853 D39 -2.15663 0.00117 -0.00602 0.01702 0.01183 -2.14481 D40 -2.09774 -0.00205 0.01673 -0.02517 -0.00843 -2.10617 D41 0.00112 0.00000 0.00007 -0.00410 -0.00418 -0.00306 D42 2.03148 -0.00108 0.01161 -0.00718 0.00530 2.03678 D43 2.15370 -0.00103 0.00455 -0.02044 -0.01681 2.13690 D44 -2.03062 0.00102 -0.01211 0.00062 -0.01256 -2.04318 D45 -0.00026 -0.00007 -0.00057 -0.00246 -0.00307 -0.00333 D46 -0.51644 -0.00157 -0.00178 -0.01902 -0.02283 -0.53927 D47 1.65007 -0.00031 -0.00885 -0.01359 -0.02645 1.62362 D48 -2.54375 -0.00122 -0.00509 -0.02145 -0.02862 -2.57238 D49 -0.24772 -0.00425 -0.02938 -0.09461 -0.12348 -0.37119 D50 3.09279 -0.00122 -0.01609 -0.04434 -0.06000 3.03280 D51 -2.36025 -0.00412 -0.01468 -0.10669 -0.12167 -2.48191 D52 0.98026 -0.00109 -0.00138 -0.05641 -0.05819 0.92208 D53 1.92862 -0.00460 -0.02541 -0.11240 -0.13757 1.79105 D54 -1.01406 -0.00157 -0.01211 -0.06212 -0.07408 -1.08814 D55 -1.60436 -0.00030 0.00492 0.00789 0.01642 -1.58794 D56 0.56398 0.00078 -0.00137 0.01261 0.01303 0.57701 D57 2.59102 0.00054 0.00178 0.01437 0.01791 2.60893 D58 0.25615 0.00421 0.03077 0.09776 0.12811 0.38427 D59 -2.97558 0.00242 0.00719 0.03805 0.04532 -2.93026 D60 -3.09486 0.00111 0.01670 0.04546 0.06201 -3.03285 D61 -0.04341 -0.00068 -0.00687 -0.01424 -0.02079 -0.06419 Item Value Threshold Converged? Maximum Force 0.010042 0.000450 NO RMS Force 0.002507 0.000300 NO Maximum Displacement 0.291068 0.001800 NO RMS Displacement 0.072007 0.001200 NO Predicted change in Energy=-8.796891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260832 0.069271 0.566305 2 8 0 2.091577 -1.067725 0.679849 3 6 0 1.273351 -2.217685 0.596834 4 6 0 -0.135849 -1.776784 0.392771 5 6 0 -0.144287 -0.393370 0.369036 6 1 0 -1.003204 -2.434216 0.468503 7 1 0 -1.020987 0.253527 0.443361 8 8 0 1.833943 -3.296024 0.711421 9 8 0 1.806830 1.157346 0.656102 10 6 0 0.865626 -0.417287 -2.074291 11 6 0 -0.284238 0.233066 -1.735244 12 6 0 -1.645948 -0.371472 -1.832259 13 6 0 -1.643873 -1.889300 -1.826929 14 6 0 -0.282369 -2.490214 -1.732074 15 6 0 0.867224 -1.839593 -2.065504 16 1 0 1.820506 0.115611 -2.187032 17 1 0 -0.281071 1.334878 -1.641803 18 1 0 -2.258828 -0.003499 -0.944991 19 1 0 -2.252391 -2.253750 -0.936144 20 1 0 -0.276214 -3.589869 -1.618284 21 1 0 1.824113 -2.370901 -2.168792 22 1 0 -2.147331 -2.291794 -2.745079 23 1 0 -2.147048 0.024256 -2.754186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412724 0.000000 3 C 2.287194 1.413787 0.000000 4 C 2.321368 2.355123 1.490597 0.000000 5 C 1.492417 2.355938 2.321576 1.383643 0.000000 6 H 3.376814 3.389637 2.290428 1.090990 2.216458 7 H 2.292545 3.389644 3.375564 2.215444 1.092064 8 O 3.416830 2.243366 1.220741 2.507929 3.529309 9 O 1.220690 2.243342 3.417447 3.528804 2.508781 10 C 2.713977 3.084042 3.246935 2.989578 2.643925 11 C 2.776904 3.628942 3.724359 2.930864 2.200000 12 C 3.794303 4.556814 4.222713 3.034150 2.664802 13 C 4.242744 4.573019 3.806923 2.685864 3.051037 14 C 3.770276 3.671031 2.813956 2.246201 2.971613 15 C 3.274921 3.103512 2.719548 2.655790 3.006943 16 H 2.810027 3.113322 3.673359 3.750182 3.263887 17 H 2.975729 4.097807 4.477547 3.720621 2.655000 18 H 3.831098 4.764315 4.444787 3.072651 2.519911 19 H 4.471746 4.784156 3.844760 2.544261 3.099776 20 H 4.530369 4.153199 3.031631 2.711332 3.766225 21 H 3.708434 3.143972 2.824093 3.279639 3.771710 22 H 5.306173 5.585412 4.782776 3.762633 4.160999 23 H 4.758290 5.563358 5.287226 4.146324 3.733628 6 7 8 9 10 6 H 0.000000 7 H 2.687920 0.000000 8 O 2.975084 4.563091 0.000000 9 O 4.564078 2.976356 4.453796 0.000000 10 C 3.745174 3.216811 4.121282 3.289434 0.000000 11 C 3.533809 2.299900 4.788250 3.308382 1.363854 12 C 3.156191 2.441240 5.208931 4.522267 2.523625 13 C 2.444667 3.183381 4.529602 5.230185 2.919862 14 C 2.316307 3.578574 3.331482 4.834545 2.394166 15 C 3.205194 3.773712 3.281319 4.155916 1.422335 16 H 4.639701 3.874542 4.476659 3.028004 1.099312 17 H 4.379605 2.462662 5.608583 3.109857 2.138232 18 H 3.079438 1.877721 5.507739 4.521132 3.347947 19 H 1.888403 3.115418 4.527575 5.536072 3.793416 20 H 2.493737 4.424563 3.156998 5.661090 3.402502 21 H 3.866918 4.669643 3.025158 4.519828 2.178127 22 H 3.414150 4.232430 5.367161 6.252998 3.611322 23 H 4.211672 3.397777 6.235622 5.342949 3.119842 11 12 13 14 15 11 C 0.000000 12 C 1.493029 0.000000 13 C 2.522191 1.517839 0.000000 14 C 2.723282 2.521598 1.491237 0.000000 15 C 2.393920 2.919901 2.522895 1.362368 0.000000 16 H 2.155888 3.518440 4.018863 3.379259 2.178610 17 H 1.105772 2.193352 3.505256 3.826157 3.402260 18 H 2.139969 1.139416 2.170767 3.272559 3.794600 19 H 3.270541 2.171121 1.138691 2.137851 3.343498 20 H 3.824731 3.504288 2.192249 1.105543 2.137971 21 H 3.378424 4.018992 3.517916 2.154582 1.099360 22 H 3.296332 2.184551 1.121816 2.131580 3.123116 23 H 2.133519 1.121450 2.185105 3.293068 3.610270 16 17 18 19 20 16 H 0.000000 17 H 2.490082 0.000000 18 H 4.265890 2.487634 0.000000 19 H 4.875150 4.154794 2.250278 0.000000 20 H 4.295380 4.924805 4.152845 2.481089 0.000000 21 H 2.486582 4.294451 4.875724 4.260403 2.490043 22 H 4.674478 4.225269 2.913596 1.812383 2.540816 23 H 4.008926 2.537124 1.812857 2.916451 4.225185 21 22 23 21 H 0.000000 22 H 4.013818 0.000000 23 H 4.674353 2.316068 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 1.425363 -1.130340 -0.267135 2 8 0 2.082865 0.025860 0.208976 3 6 0 1.391232 1.156545 -0.282947 4 6 0 0.226562 0.682275 -1.083254 5 6 0 0.243016 -0.701210 -1.070386 6 1 0 -0.380417 1.322494 -1.725092 7 1 0 -0.335323 -1.365034 -1.716503 8 8 0 1.851836 2.248417 0.010086 9 8 0 1.919069 -2.204796 0.035985 10 6 0 -0.661454 -0.700703 1.414020 11 6 0 -1.262538 -1.368908 0.388205 12 6 0 -2.349194 -0.795182 -0.459824 13 6 0 -2.386518 0.722193 -0.463509 14 6 0 -1.335188 1.353403 0.385059 15 6 0 -0.694127 0.721242 1.407536 16 1 0 -0.018380 -1.215263 2.142148 17 1 0 -1.166337 -2.468510 0.322238 18 1 0 -2.192229 -1.159719 -1.527880 19 1 0 -2.244449 1.089949 -1.531773 20 1 0 -1.284625 2.454842 0.304420 21 1 0 -0.072957 1.270686 2.129236 22 1 0 -3.388605 1.097063 -0.126217 23 1 0 -3.329763 -1.218241 -0.117546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2542974 0.9025396 0.6743939 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 472.2191237459 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) = -0.468258084262E-01 A.U. after 15 cycles Convg = 0.2231D-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 -0.000126284 -0.001396199 0.003150067 2 8 -0.001687312 0.000019656 0.001255926 3 6 -0.000371683 0.001371789 0.002789607 4 6 0.003422040 0.008172506 0.017496681 5 6 0.003832030 -0.008863877 0.021196223 6 1 0.004096091 -0.003116163 0.008721793 7 1 0.004368411 0.003419970 0.008934459 8 8 -0.000652588 0.002845300 -0.000010866 9 8 -0.000667913 -0.002779081 -0.000071083 10 6 0.000912468 -0.002595370 -0.003263692 11 6 -0.007817931 0.014286395 -0.025018854 12 6 -0.000450473 0.002199227 0.005737268 13 6 -0.000608056 -0.002052446 0.005374297 14 6 -0.006995715 -0.013850593 -0.020738956 15 6 0.001021357 0.002534795 -0.003452448 16 1 0.000646306 0.001232243 -0.001383370 17 1 0.000444296 -0.000705289 0.002132879 18 1 -0.000661532 -0.001896671 -0.010638813 19 1 -0.000627217 0.001635237 -0.010063266 20 1 0.000465148 0.000811461 0.002179907 21 1 0.000679590 -0.001245576 -0.001321244 22 1 0.000359554 0.000931847 -0.001454561 23 1 0.000419414 -0.000959159 -0.001551955 ------------------------------------------------------------------- Cartesian Forces: Max 0.025018854 RMS 0.006703741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029239556 RMS 0.004037629 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.14D-03 DEPred=-8.80D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 7.02D-01 DXNew= 8.4853D-01 2.1064D+00 Trust test= 1.04D+00 RLast= 7.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00967 0.00979 0.01177 0.01317 Eigenvalues --- 0.01356 0.01525 0.01649 0.01700 0.01949 Eigenvalues --- 0.02146 0.02209 0.02462 0.02518 0.03200 Eigenvalues --- 0.03707 0.04786 0.05259 0.06171 0.06958 Eigenvalues --- 0.07184 0.07404 0.08644 0.09143 0.09378 Eigenvalues --- 0.14736 0.15002 0.15327 0.15416 0.15748 Eigenvalues --- 0.15841 0.16399 0.19670 0.20905 0.22288 Eigenvalues --- 0.24684 0.24995 0.25000 0.28514 0.29126 Eigenvalues --- 0.31023 0.31066 0.31097 0.31935 0.32122 Eigenvalues --- 0.32934 0.33212 0.33556 0.33572 0.33632 Eigenvalues --- 0.33683 0.34188 0.35182 0.39324 0.43000 Eigenvalues --- 0.43733 0.50846 0.52503 0.60499 0.96965 Eigenvalues --- 1.005211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.81998122D-03 EMin= 4.26064466D-03 Quartic linear search produced a step of 0.43125. Iteration 1 RMS(Cart)= 0.04082104 RMS(Int)= 0.00793252 Iteration 2 RMS(Cart)= 0.01037046 RMS(Int)= 0.00106540 Iteration 3 RMS(Cart)= 0.00005461 RMS(Int)= 0.00106502 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00106502 Iteration 1 RMS(Cart)= 0.00009730 RMS(Int)= 0.00002909 Iteration 2 RMS(Cart)= 0.00002459 RMS(Int)= 0.00003194 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00003379 Iteration 4 RMS(Cart)= 0.00000230 RMS(Int)= 0.00003444 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00003464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66966 -0.00266 0.00469 -0.00901 -0.00410 2.66556 R2 2.82026 -0.00157 0.00138 -0.00512 -0.00379 2.81647 R3 2.30677 -0.00278 0.00232 -0.00403 -0.00171 2.30506 R4 2.67167 -0.00260 0.00519 -0.00880 -0.00343 2.66824 R5 2.81682 -0.00169 0.00084 -0.00554 -0.00480 2.81202 R6 2.30687 -0.00281 0.00227 -0.00413 -0.00187 2.30500 R7 2.61471 0.00023 0.00571 -0.00524 -0.00058 2.61412 R8 2.06167 0.00116 -0.00129 0.00456 0.00306 2.06473 R9 4.24470 0.02617 0.00000 0.00000 0.00000 4.24470 R10 2.06370 0.00177 -0.00158 0.00533 0.00305 2.06676 R11 4.15740 0.02924 0.00000 0.00000 0.00000 4.15740 R12 3.56857 0.00652 0.11203 0.14803 0.26058 3.82914 R13 3.54838 0.00745 0.11691 0.15233 0.26922 3.81760 R14 2.57731 0.00397 0.00473 0.00706 0.01181 2.58912 R15 2.68782 0.00182 -0.01100 0.01021 -0.00094 2.68688 R16 2.07740 0.00130 -0.00204 0.00339 0.00135 2.07875 R17 2.82142 -0.00273 -0.00036 -0.01497 -0.01522 2.80620 R18 2.08961 -0.00052 -0.00029 -0.00369 -0.00398 2.08562 R19 2.86830 0.00259 -0.00428 0.00593 0.00261 2.87091 R20 2.15318 -0.00620 0.00786 -0.03124 -0.02298 2.13020 R21 2.11923 0.00075 -0.00452 0.00123 -0.00329 2.11594 R22 2.81803 -0.00212 -0.00044 -0.01217 -0.01261 2.80542 R23 2.15181 -0.00580 0.00741 -0.02773 -0.01993 2.13188 R24 2.11993 0.00069 -0.00426 0.00106 -0.00320 2.11672 R25 2.57450 0.00411 0.00432 0.00743 0.01158 2.58609 R26 2.08917 -0.00058 -0.00046 -0.00394 -0.00440 2.08478 R27 2.07749 0.00132 -0.00198 0.00353 0.00156 2.07905 A1 1.89102 0.00094 -0.00250 0.00606 0.00321 1.89423 A2 2.03583 -0.00124 0.00083 -0.00671 -0.00583 2.03000 A3 2.35627 0.00029 0.00173 0.00036 0.00213 2.35840 A4 1.88556 -0.00039 0.00312 -0.00581 -0.00275 1.88280 A5 1.89082 0.00098 -0.00272 0.00572 0.00254 1.89336 A6 2.03445 -0.00137 0.00067 -0.00708 -0.00635 2.02810 A7 2.35786 0.00038 0.00212 0.00103 0.00320 2.36106 A8 1.87953 -0.00076 0.00147 -0.00244 -0.00061 1.87892 A9 2.16985 -0.00017 0.00897 -0.02588 -0.01568 2.15417 A10 2.21285 0.00043 -0.01042 0.01300 -0.00169 2.21116 A11 1.87752 -0.00077 0.00094 -0.00317 -0.00208 1.87543 A12 2.16906 -0.00022 0.00861 -0.02803 -0.01850 2.15056 A13 2.20930 0.00042 -0.01084 0.01207 -0.00365 2.20565 A14 2.00059 -0.00001 -0.03654 -0.02872 -0.06907 1.93152 A15 1.97993 0.00025 -0.03722 -0.02342 -0.06496 1.91497 A16 2.06718 0.00111 -0.00265 0.01502 0.01038 2.07756 A17 2.12547 -0.00102 -0.00396 -0.01093 -0.01472 2.11075 A18 2.07648 -0.00009 0.00222 -0.00262 -0.00028 2.07620 A19 2.16483 -0.00392 -0.01033 -0.03615 -0.04812 2.11671 A20 2.08717 0.00145 0.00005 0.01972 0.01998 2.10715 A21 1.99496 0.00208 0.00308 0.02287 0.02619 2.02115 A22 1.98606 0.00231 -0.00276 0.01827 0.01335 1.99940 A23 1.88516 0.00009 0.00459 -0.01330 -0.00883 1.87633 A24 1.89449 -0.00181 -0.00190 -0.00733 -0.00867 1.88582 A25 1.89753 -0.00064 -0.00172 0.00729 0.00731 1.90484 A26 1.93517 -0.00017 -0.00235 -0.01597 -0.01773 1.91745 A27 1.86070 0.00010 0.00494 0.01080 0.01515 1.87584 A28 1.98715 0.00166 -0.00222 0.01630 0.01232 1.99947 A29 1.89872 -0.00019 -0.00137 0.00604 0.00575 1.90447 A30 1.93403 -0.00023 -0.00237 -0.01689 -0.01855 1.91548 A31 1.88512 0.00022 0.00335 -0.00547 -0.00209 1.88303 A32 1.89360 -0.00127 -0.00182 -0.00763 -0.00934 1.88426 A33 1.86043 -0.00029 0.00516 0.00751 0.01245 1.87288 A34 2.16808 -0.00387 -0.01001 -0.03643 -0.04793 2.12015 A35 1.99593 0.00212 0.00379 0.02295 0.02706 2.02300 A36 2.08922 0.00137 0.00062 0.01894 0.01994 2.10917 A37 2.06931 0.00119 -0.00213 0.01461 0.01029 2.07960 A38 2.07565 -0.00012 0.00192 -0.00289 -0.00074 2.07490 A39 2.12546 -0.00105 -0.00382 -0.01092 -0.01449 2.11097 A40 1.83939 0.00516 0.00305 -0.02268 -0.02008 1.81931 A41 1.83275 0.00551 0.00297 -0.01365 -0.01117 1.82157 D1 -0.02489 0.00000 0.00803 0.01353 0.02162 -0.00327 D2 3.10657 -0.00072 0.01191 -0.01060 0.00150 3.10807 D3 0.01921 0.00002 -0.00442 -0.00780 -0.01224 0.00697 D4 2.92550 -0.00235 -0.01170 -0.08625 -0.09768 2.82783 D5 -3.10958 0.00094 -0.00929 0.02275 0.01340 -3.09619 D6 -0.20329 -0.00143 -0.01656 -0.05570 -0.07204 -0.27533 D7 0.02130 -0.00002 -0.00857 -0.01400 -0.02266 -0.00136 D8 -3.11065 0.00081 -0.01261 0.01375 0.00087 -3.10978 D9 -0.00926 0.00003 0.00590 0.00908 0.01506 0.00581 D10 -2.94477 0.00245 0.00730 0.08115 0.08801 -2.85676 D11 3.12012 -0.00103 0.01097 -0.02614 -0.01502 3.10510 D12 0.18461 0.00139 0.01237 0.04592 0.05792 0.24253 D13 -0.00592 -0.00003 -0.00089 -0.00074 -0.00168 -0.00760 D14 -2.90525 0.00253 0.00335 0.08706 0.08979 -2.81546 D15 2.92306 -0.00262 0.00069 -0.08107 -0.07980 2.84325 D16 0.02373 -0.00006 0.00492 0.00673 0.01166 0.03539 D17 -2.33690 -0.00461 0.06756 -0.06934 -0.00326 -2.34016 D18 1.05059 -0.00156 0.06713 0.01981 0.08428 1.13487 D19 2.35751 0.00457 -0.07031 0.07964 0.01058 2.36809 D20 -1.06452 0.00156 -0.07674 -0.01748 -0.09179 -1.15631 D21 0.47723 0.00146 -0.04517 -0.02078 -0.06462 0.41261 D22 -0.48711 -0.00233 0.05399 -0.00310 0.04929 -0.43782 D23 -0.40391 -0.00182 -0.05827 -0.00590 -0.06382 -0.46773 D24 3.04022 -0.00063 -0.02456 -0.03644 -0.06075 2.97946 D25 2.91893 -0.00183 -0.02133 -0.01509 -0.03647 2.88246 D26 0.07987 -0.00064 0.01238 -0.04563 -0.03341 0.04646 D27 0.01122 0.00010 0.00167 -0.00314 -0.00159 0.00963 D28 -2.96246 0.00010 0.03663 -0.00719 0.02958 -2.93288 D29 2.97675 0.00000 -0.03454 0.00484 -0.02995 2.94680 D30 0.00307 0.00001 0.00042 0.00079 0.00122 0.00429 D31 0.38438 0.00175 0.05541 0.00737 0.06248 0.44685 D32 2.49291 0.00249 0.05471 0.01892 0.07405 2.56696 D33 -1.77926 0.00172 0.06192 0.02085 0.08277 -1.69649 D34 -3.04548 0.00059 0.02306 0.03664 0.05937 -2.98610 D35 -0.93695 0.00133 0.02236 0.04819 0.07094 -0.86600 D36 1.07407 0.00056 0.02957 0.05012 0.07966 1.15373 D37 -0.00458 0.00010 -0.00082 -0.00069 -0.00169 -0.00627 D38 2.09853 0.00133 0.00101 0.00732 0.00804 2.10657 D39 -2.14481 0.00073 0.00510 0.01036 0.01585 -2.12895 D40 -2.10617 -0.00106 -0.00364 -0.00085 -0.00450 -2.11067 D41 -0.00306 0.00017 -0.00180 0.00716 0.00523 0.00216 D42 2.03678 -0.00043 0.00229 0.01020 0.01304 2.04982 D43 2.13690 -0.00071 -0.00725 -0.00918 -0.01699 2.11991 D44 -2.04318 0.00052 -0.00542 -0.00117 -0.00726 -2.05044 D45 -0.00333 -0.00008 -0.00133 0.00187 0.00055 -0.00278 D46 -0.53927 -0.00380 -0.00985 -0.01769 -0.02787 -0.56715 D47 1.62362 -0.00130 -0.01141 0.00085 -0.01255 1.61106 D48 -2.57238 -0.00179 -0.01234 -0.00811 -0.02108 -2.59346 D49 -0.37119 -0.00193 -0.05325 -0.00840 -0.06121 -0.43240 D50 3.03280 -0.00060 -0.02587 -0.03564 -0.06124 2.97155 D51 -2.48191 -0.00291 -0.05247 -0.02268 -0.07508 -2.55699 D52 0.92208 -0.00158 -0.02509 -0.04991 -0.07511 0.84696 D53 1.79105 -0.00202 -0.05932 -0.02469 -0.08378 1.70728 D54 -1.08814 -0.00070 -0.03195 -0.05193 -0.08381 -1.17195 D55 -1.58794 0.00056 0.00708 -0.00552 0.00396 -1.58398 D56 0.57701 0.00262 0.00562 0.01477 0.02141 0.59842 D57 2.60893 0.00110 0.00772 0.00704 0.01586 2.62479 D58 0.38427 0.00182 0.05525 0.01096 0.06587 0.45013 D59 -2.93026 0.00192 0.01954 0.01604 0.03548 -2.89478 D60 -3.03285 0.00048 0.02674 0.03951 0.06620 -2.96665 D61 -0.06419 0.00058 -0.00897 0.04459 0.03582 -0.02838 Item Value Threshold Converged? Maximum Force 0.007479 0.000450 NO RMS Force 0.001910 0.000300 NO Maximum Displacement 0.158737 0.001800 NO RMS Displacement 0.043924 0.001200 NO Predicted change in Energy=-4.300301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287010 0.054774 0.568443 2 8 0 2.108564 -1.082647 0.713329 3 6 0 1.286055 -2.226371 0.618221 4 6 0 -0.117866 -1.781389 0.405370 5 6 0 -0.118623 -0.398549 0.368386 6 1 0 -0.983989 -2.430986 0.552503 7 1 0 -0.984701 0.253669 0.512109 8 8 0 1.842246 -3.302872 0.758199 9 8 0 1.840999 1.137401 0.662709 10 6 0 0.824623 -0.406303 -2.108506 11 6 0 -0.312259 0.254374 -1.723551 12 6 0 -1.651877 -0.371247 -1.862014 13 6 0 -1.643245 -1.890414 -1.852969 14 6 0 -0.296162 -2.499051 -1.715618 15 6 0 0.833491 -1.828075 -2.098317 16 1 0 1.776045 0.131340 -2.234182 17 1 0 -0.305845 1.347838 -1.573988 18 1 0 -2.289159 -0.000195 -1.009435 19 1 0 -2.278759 -2.258425 -0.996583 20 1 0 -0.274859 -3.587810 -1.538878 21 1 0 1.792882 -2.354350 -2.212373 22 1 0 -2.102197 -2.277153 -2.798734 23 1 0 -2.112008 0.000913 -2.812553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410556 0.000000 3 C 2.281688 1.411974 0.000000 4 C 2.317707 2.353735 1.488055 0.000000 5 C 1.490412 2.355278 2.318721 1.383335 0.000000 6 H 3.367000 3.377538 2.280194 1.092608 2.216654 7 H 2.281097 3.375576 3.364251 2.214556 1.093680 8 O 3.408531 2.236591 1.219753 2.506279 3.525911 9 O 1.219783 2.236687 3.409531 3.524587 2.507167 10 C 2.755440 3.173121 3.310680 3.016409 2.650428 11 C 2.801917 3.685972 3.767306 2.952020 2.200001 12 C 3.837404 4.612960 4.269015 3.079403 2.706714 13 C 4.270057 4.616757 3.847134 2.727410 3.079701 14 C 3.774307 3.699824 2.832767 2.246201 2.964238 15 C 3.295817 3.175977 2.782630 2.678751 3.005776 16 H 2.846002 3.205021 3.732974 3.769969 3.262500 17 H 2.966346 4.119277 4.484963 3.707460 2.618728 18 H 3.909182 4.845574 4.515227 3.144652 2.601597 19 H 4.529338 4.853334 3.913632 2.619636 3.160454 20 H 4.488725 4.126619 2.990492 2.658552 3.719335 21 H 3.713855 3.205716 2.878457 3.291173 3.760229 22 H 5.316247 5.611767 4.812318 3.801267 4.182627 23 H 4.794514 5.605281 5.317690 4.184284 3.775120 6 7 8 9 10 6 H 0.000000 7 H 2.684958 0.000000 8 O 2.964810 4.549854 0.000000 9 O 4.552591 2.964497 4.441300 0.000000 10 C 3.801498 3.252206 4.200437 3.331017 0.000000 11 C 3.583684 2.334599 4.843033 3.333240 1.370104 12 C 3.243222 2.544033 5.260118 4.566227 2.488984 13 C 2.552083 3.259504 4.578415 5.257020 2.891066 14 C 2.371099 3.607537 3.367297 4.842281 2.406266 15 C 3.270104 3.801816 3.369317 4.175211 1.421837 16 H 4.684967 3.895997 4.555496 3.067304 1.100026 17 H 4.388775 2.451500 5.628721 3.107416 2.154223 18 H 3.170466 2.020186 5.576801 4.598738 3.326939 19 H 2.026295 3.203335 4.599218 5.590822 3.781232 20 H 2.492986 4.412185 3.136859 5.625963 3.413990 21 H 3.919365 4.683965 3.118723 4.523354 2.177889 22 H 3.536218 4.314572 5.409482 6.260156 3.541577 23 H 4.302343 3.519671 6.269082 5.384730 3.047181 11 12 13 14 15 11 C 0.000000 12 C 1.484975 0.000000 13 C 2.527526 1.519219 0.000000 14 C 2.753483 2.527241 1.484566 0.000000 15 C 2.406198 2.890544 2.489640 1.368497 0.000000 16 H 2.153345 3.484501 3.990534 3.388497 2.178572 17 H 1.103664 2.202275 3.514648 3.849508 3.414591 18 H 2.117286 1.127253 2.168337 3.273379 3.778592 19 H 3.272577 2.168731 1.128143 2.122640 3.329433 20 H 3.846801 3.513812 2.202790 1.103216 2.153620 21 H 3.387625 3.990215 3.485883 2.152164 1.100184 22 H 3.281542 2.170877 1.120122 2.117578 3.051314 23 H 2.118789 1.119709 2.172017 3.278777 3.539957 16 17 18 19 20 16 H 0.000000 17 H 2.499997 0.000000 18 H 4.247728 2.463626 0.000000 19 H 4.866628 4.151015 2.258290 0.000000 20 H 4.303688 4.935870 4.148336 2.465150 0.000000 21 H 2.485843 4.303299 4.863349 4.250366 2.500115 22 H 4.600034 4.226990 2.901910 1.810876 2.577639 23 H 3.932999 2.571085 1.811801 2.903474 4.228037 21 22 23 21 H 0.000000 22 H 3.939723 0.000000 23 H 4.599527 2.278128 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 1.424461 -1.140514 -0.249889 2 8 0 2.111661 -0.002105 0.220694 3 6 0 1.434584 1.141140 -0.257037 4 6 0 0.268753 0.694837 -1.066951 5 6 0 0.256989 -0.688423 -1.058561 6 1 0 -0.269607 1.348084 -1.757768 7 1 0 -0.270432 -1.336867 -1.763886 8 8 0 1.925327 2.218960 0.034978 9 8 0 1.904313 -2.222278 0.045747 10 6 0 -0.747046 -0.722963 1.394088 11 6 0 -1.307233 -1.375474 0.327502 12 6 0 -2.386174 -0.750193 -0.478759 13 6 0 -2.389139 0.768902 -0.459592 14 6 0 -1.318058 1.377679 0.368728 15 6 0 -0.748066 0.698769 1.411308 16 1 0 -0.132891 -1.264049 2.129002 17 1 0 -1.189230 -2.466331 0.208415 18 1 0 -2.265037 -1.106162 -1.541450 19 1 0 -2.271624 1.151955 -1.514186 20 1 0 -1.192803 2.469172 0.268522 21 1 0 -0.130971 1.221634 2.157103 22 1 0 -3.374397 1.140680 -0.077858 23 1 0 -3.367840 -1.137285 -0.104273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596458 0.8845954 0.6629123 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 470.9314569985 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) = -0.513830647752E-01 A.U. after 14 cycles Convg = 0.9666D-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 0.000734470 -0.000426579 0.003968937 2 8 -0.000404895 -0.000015505 -0.000869636 3 6 0.000411937 0.000757483 0.004025984 4 6 -0.000313945 0.003252940 0.013842523 5 6 -0.000022211 -0.003437259 0.019816573 6 1 0.003321543 -0.001833765 0.003076124 7 1 0.003313940 0.001963153 0.003373722 8 8 -0.000043653 -0.000333134 -0.000877247 9 8 -0.000033099 0.000314905 -0.000765163 10 6 0.001850004 -0.001529378 -0.000164079 11 6 0.001280558 0.005078119 -0.022566419 12 6 -0.002847704 0.001160377 0.005710858 13 6 -0.002950575 -0.001325623 0.005331286 14 6 0.001070321 -0.004590745 -0.017839394 15 6 0.001803830 0.001210135 -0.000336129 16 1 0.000894120 0.000287630 -0.001637670 17 1 0.000532989 -0.000629815 0.000557019 18 1 -0.004089862 -0.000520957 -0.004146166 19 1 -0.003020933 0.000405490 -0.004313396 20 1 0.000400170 0.000593071 0.000345931 21 1 0.000805884 -0.000272407 -0.001667945 22 1 -0.001324387 -0.000656251 -0.002391842 23 1 -0.001368500 0.000548115 -0.002473870 ------------------------------------------------------------------- Cartesian Forces: Max 0.022566419 RMS 0.005033920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022931284 RMS 0.003114464 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.56D-03 DEPred=-4.30D-03 R= 1.06D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 1.4270D+00 1.6868D+00 Trust test= 1.06D+00 RLast= 5.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00410 0.00821 0.00981 0.01193 0.01338 Eigenvalues --- 0.01453 0.01544 0.01709 0.01753 0.02005 Eigenvalues --- 0.02146 0.02228 0.02282 0.02573 0.03212 Eigenvalues --- 0.03743 0.04712 0.05227 0.05984 0.07139 Eigenvalues --- 0.07325 0.07477 0.08462 0.09009 0.09589 Eigenvalues --- 0.14523 0.14775 0.14956 0.15329 0.15678 Eigenvalues --- 0.15824 0.16322 0.20624 0.21484 0.22136 Eigenvalues --- 0.24707 0.24980 0.25082 0.28548 0.29413 Eigenvalues --- 0.30923 0.31023 0.31088 0.31530 0.31872 Eigenvalues --- 0.33166 0.33270 0.33556 0.33590 0.33647 Eigenvalues --- 0.33683 0.34292 0.38537 0.39230 0.42994 Eigenvalues --- 0.43682 0.50779 0.52339 0.60695 0.96965 Eigenvalues --- 1.006731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.13581488D-03 EMin= 4.10354348D-03 Quartic linear search produced a step of 0.35633. Iteration 1 RMS(Cart)= 0.05581589 RMS(Int)= 0.00147842 Iteration 2 RMS(Cart)= 0.00189071 RMS(Int)= 0.00052960 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00052959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052959 Iteration 1 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66556 -0.00007 -0.00146 -0.00146 -0.00311 2.66245 R2 2.81647 0.00075 -0.00135 0.00250 0.00113 2.81760 R3 2.30506 0.00021 -0.00061 0.00063 0.00001 2.30507 R4 2.66824 -0.00005 -0.00122 -0.00080 -0.00211 2.66613 R5 2.81202 0.00040 -0.00171 0.00174 0.00015 2.81217 R6 2.30500 0.00017 -0.00067 0.00056 -0.00011 2.30489 R7 2.61412 0.00379 -0.00021 0.01567 0.01576 2.62988 R8 2.06473 -0.00058 0.00109 0.00135 0.00257 2.06730 R9 4.24470 0.02040 0.00000 0.00000 0.00000 4.24471 R10 2.06676 -0.00072 0.00109 -0.00323 -0.00214 2.06461 R11 4.15740 0.02293 0.00000 0.00000 0.00000 4.15740 R12 3.82914 0.00217 0.09285 0.09247 0.18550 4.01464 R13 3.81760 0.00361 0.09593 0.10898 0.20454 4.02214 R14 2.58912 0.00186 0.00421 0.00780 0.01198 2.60110 R15 2.68688 -0.00304 -0.00034 -0.01378 -0.01429 2.67260 R16 2.07875 0.00110 0.00048 0.00447 0.00495 2.08370 R17 2.80620 0.00556 -0.00542 0.01967 0.01440 2.82059 R18 2.08562 -0.00055 -0.00142 -0.00253 -0.00394 2.08168 R19 2.87091 0.00189 0.00093 0.00541 0.00639 2.87730 R20 2.13020 0.00068 -0.00819 -0.00534 -0.01372 2.11648 R21 2.11594 0.00284 -0.00117 0.01091 0.00974 2.12568 R22 2.80542 0.00493 -0.00449 0.01676 0.01227 2.81770 R23 2.13188 -0.00117 -0.00710 -0.01509 -0.02220 2.10968 R24 2.11672 0.00279 -0.00114 0.01072 0.00958 2.12630 R25 2.58609 0.00174 0.00413 0.00620 0.01018 2.59627 R26 2.08478 -0.00052 -0.00157 -0.00253 -0.00410 2.08068 R27 2.07905 0.00101 0.00055 0.00414 0.00470 2.08374 A1 1.89423 0.00017 0.00114 0.00185 0.00189 1.89612 A2 2.03000 0.00022 -0.00208 0.00140 -0.00221 2.02779 A3 2.35840 -0.00038 0.00076 0.00001 -0.00075 2.35766 A4 1.88280 0.00074 -0.00098 0.00072 0.00005 1.88286 A5 1.89336 0.00023 0.00090 0.00395 0.00395 1.89731 A6 2.02810 0.00020 -0.00226 0.00040 -0.00350 2.02461 A7 2.36106 -0.00041 0.00114 -0.00074 -0.00121 2.35985 A8 1.87892 -0.00050 -0.00022 -0.00476 -0.00527 1.87365 A9 2.15417 -0.00084 -0.00559 -0.02129 -0.02780 2.12637 A10 2.21116 0.00095 -0.00060 0.01340 0.01039 2.22155 A11 1.87543 -0.00065 -0.00074 -0.00180 -0.00228 1.87316 A12 2.15056 -0.00084 -0.00659 -0.01420 -0.02155 2.12901 A13 2.20565 0.00132 -0.00130 0.01353 0.01053 2.21618 A14 1.93152 0.00096 -0.02461 -0.01422 -0.03936 1.89216 A15 1.91497 -0.00057 -0.02315 -0.03334 -0.05755 1.85742 A16 2.07756 -0.00077 0.00370 -0.00502 -0.00219 2.07537 A17 2.11075 0.00096 -0.00524 0.00735 0.00246 2.11321 A18 2.07620 -0.00012 -0.00010 0.00171 0.00192 2.07811 A19 2.11671 0.00268 -0.01715 0.00648 -0.01111 2.10560 A20 2.10715 -0.00188 0.00712 -0.00984 -0.00252 2.10463 A21 2.02115 -0.00095 0.00933 -0.00039 0.00905 2.03020 A22 1.99940 -0.00232 0.00476 -0.01367 -0.00993 1.98948 A23 1.87633 0.00350 -0.00315 0.03733 0.03416 1.91049 A24 1.88582 -0.00035 -0.00309 -0.00711 -0.01036 1.87546 A25 1.90484 0.00007 0.00260 0.01245 0.01512 1.91996 A26 1.91745 0.00066 -0.00632 -0.01246 -0.01869 1.89876 A27 1.87584 -0.00151 0.00540 -0.01626 -0.01073 1.86511 A28 1.99947 -0.00189 0.00439 -0.00816 -0.00437 1.99510 A29 1.90447 0.00086 0.00205 0.00965 0.01205 1.91652 A30 1.91548 0.00068 -0.00661 -0.00510 -0.01166 1.90382 A31 1.88303 0.00226 -0.00075 0.01099 0.01005 1.89308 A32 1.88426 -0.00026 -0.00333 -0.00266 -0.00593 1.87833 A33 1.87288 -0.00166 0.00444 -0.00450 0.00004 1.87292 A34 2.12015 0.00259 -0.01708 0.00552 -0.01217 2.10798 A35 2.02300 -0.00097 0.00964 -0.00118 0.00866 2.03166 A36 2.10917 -0.00187 0.00711 -0.00861 -0.00125 2.10792 A37 2.07960 -0.00065 0.00367 -0.00742 -0.00472 2.07488 A38 2.07490 -0.00013 -0.00026 0.00257 0.00270 2.07760 A39 2.11097 0.00089 -0.00516 0.00792 0.00315 2.11413 A40 1.81931 0.00460 -0.00715 -0.00678 -0.01491 1.80440 A41 1.82157 0.00297 -0.00398 -0.03839 -0.04310 1.77848 D1 -0.00327 -0.00056 0.00771 -0.05952 -0.05158 -0.05485 D2 3.10807 0.00003 0.00053 0.02973 0.03040 3.13848 D3 0.00697 0.00029 -0.00436 0.03428 0.02968 0.03665 D4 2.82783 0.00005 -0.03480 0.02999 -0.00463 2.82320 D5 -3.09619 -0.00048 0.00477 -0.07918 -0.07452 3.11248 D6 -0.27533 -0.00072 -0.02567 -0.08347 -0.10884 -0.38416 D7 -0.00136 0.00061 -0.00807 0.06180 0.05362 0.05226 D8 -3.10978 0.00014 0.00031 -0.02802 -0.02804 -3.13783 D9 0.00581 -0.00043 0.00537 -0.04064 -0.03518 -0.02937 D10 -2.85676 0.00075 0.03136 0.00067 0.03102 -2.82575 D11 3.10510 0.00018 -0.00535 0.07397 0.06900 -3.10908 D12 0.24253 0.00136 0.02064 0.11528 0.13520 0.37773 D13 -0.00760 0.00008 -0.00060 0.00383 0.00330 -0.00430 D14 -2.81546 0.00086 0.03199 0.01498 0.04761 -2.76785 D15 2.84325 -0.00152 -0.02844 -0.04651 -0.07569 2.76757 D16 0.03539 -0.00074 0.00416 -0.03535 -0.03138 0.00402 D17 -2.34016 -0.00287 -0.00116 -0.03827 -0.03902 -2.37919 D18 1.13487 -0.00116 0.03003 0.01565 0.04558 1.18045 D19 2.36809 0.00261 0.00377 -0.00509 -0.00093 2.36716 D20 -1.15631 0.00184 -0.03271 -0.01453 -0.04653 -1.20284 D21 0.41261 0.00262 -0.02303 0.04824 0.02576 0.43836 D22 -0.43782 -0.00001 0.01756 0.06578 0.08289 -0.35493 D23 -0.46773 -0.00099 -0.02274 -0.02707 -0.04987 -0.51761 D24 2.97946 -0.00029 -0.02165 -0.01240 -0.03419 2.94527 D25 2.88246 -0.00137 -0.01300 -0.04951 -0.06254 2.81991 D26 0.04646 -0.00067 -0.01190 -0.03484 -0.04686 -0.00039 D27 0.00963 0.00011 -0.00057 -0.00552 -0.00617 0.00346 D28 -2.93288 -0.00060 0.01054 -0.02352 -0.01292 -2.94580 D29 2.94680 0.00062 -0.01067 0.01717 0.00632 2.95312 D30 0.00429 -0.00009 0.00043 -0.00083 -0.00043 0.00386 D31 0.44685 0.00038 0.02226 0.02757 0.04980 0.49665 D32 2.56696 0.00152 0.02639 0.06179 0.08814 2.65509 D33 -1.69649 0.00137 0.02949 0.05837 0.08773 -1.60877 D34 -2.98610 -0.00049 0.02116 0.01192 0.03301 -2.95309 D35 -0.86600 0.00065 0.02528 0.04615 0.07135 -0.79465 D36 1.15373 0.00051 0.02839 0.04273 0.07094 1.22468 D37 -0.00627 0.00045 -0.00060 -0.00070 -0.00137 -0.00764 D38 2.10657 0.00272 0.00286 0.01512 0.01769 2.12426 D39 -2.12895 0.00161 0.00565 0.01238 0.01796 -2.11099 D40 -2.11067 -0.00256 -0.00160 -0.04877 -0.05028 -2.16096 D41 0.00216 -0.00028 0.00186 -0.03295 -0.03121 -0.02905 D42 2.04982 -0.00140 0.00465 -0.03570 -0.03095 2.01888 D43 2.11991 -0.00115 -0.00605 -0.02918 -0.03520 2.08470 D44 -2.05044 0.00112 -0.00259 -0.01336 -0.01613 -2.06658 D45 -0.00278 0.00001 0.00020 -0.01610 -0.01587 -0.01865 D46 -0.56715 -0.00034 -0.00993 -0.00797 -0.01866 -0.58581 D47 1.61106 -0.00090 -0.00447 0.00696 0.00195 1.61301 D48 -2.59346 -0.00094 -0.00751 -0.01033 -0.01826 -2.61172 D49 -0.43240 -0.00099 -0.02181 -0.02942 -0.05108 -0.48348 D50 2.97155 0.00035 -0.02182 -0.01027 -0.03198 2.93958 D51 -2.55699 -0.00251 -0.02675 -0.04450 -0.07115 -2.62815 D52 0.84696 -0.00116 -0.02677 -0.02535 -0.05205 0.79491 D53 1.70728 -0.00159 -0.02985 -0.04353 -0.07329 1.63398 D54 -1.17195 -0.00025 -0.02986 -0.02437 -0.05419 -1.22614 D55 -1.58398 0.00115 0.00141 -0.00205 -0.00025 -1.58423 D56 0.59842 0.00083 0.00763 0.00116 0.00886 0.60728 D57 2.62479 0.00081 0.00565 0.00130 0.00705 2.63184 D58 0.45013 0.00101 0.02347 0.03434 0.05776 0.50790 D59 -2.89478 0.00161 0.01264 0.05204 0.06458 -2.83019 D60 -2.96665 -0.00022 0.02359 0.01549 0.03919 -2.92747 D61 -0.02838 0.00038 0.01276 0.03319 0.04601 0.01763 Item Value Threshold Converged? Maximum Force 0.005701 0.000450 NO RMS Force 0.001397 0.000300 NO Maximum Displacement 0.187629 0.001800 NO RMS Displacement 0.056634 0.001200 NO Predicted change in Energy=-1.955454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251783 0.099140 0.649857 2 8 0 2.103125 -1.021262 0.720171 3 6 0 1.304424 -2.179481 0.614701 4 6 0 -0.108786 -1.766626 0.398057 5 6 0 -0.142120 -0.375460 0.415548 6 1 0 -0.943404 -2.451782 0.573383 7 1 0 -1.009963 0.258692 0.611398 8 8 0 1.897508 -3.244187 0.662757 9 8 0 1.790688 1.190493 0.729989 10 6 0 0.835398 -0.457186 -2.131923 11 6 0 -0.279792 0.222465 -1.697160 12 6 0 -1.641205 -0.367941 -1.857832 13 6 0 -1.659645 -1.890429 -1.857585 14 6 0 -0.316629 -2.520567 -1.707601 15 6 0 0.816257 -1.871330 -2.134949 16 1 0 1.791457 0.065984 -2.299483 17 1 0 -0.236875 1.306739 -1.507481 18 1 0 -2.315049 0.023540 -1.053431 19 1 0 -2.317771 -2.260675 -1.035315 20 1 0 -0.303360 -3.602811 -1.505414 21 1 0 1.758751 -2.419005 -2.301190 22 1 0 -2.099637 -2.253109 -2.827598 23 1 0 -2.054793 -0.000730 -2.837331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408910 0.000000 3 C 2.279499 1.410857 0.000000 4 C 2.322850 2.356242 1.488135 0.000000 5 C 1.491011 2.356052 2.320914 1.391675 0.000000 6 H 3.366288 3.368868 2.264638 1.093968 2.231161 7 H 2.267694 3.367705 3.361709 2.227004 1.092547 8 O 3.405137 2.233152 1.219696 2.505687 3.528568 9 O 1.219791 2.233736 3.406826 3.530259 2.507355 10 C 2.867259 3.171712 3.275703 3.001152 2.729803 11 C 2.805249 3.615058 3.691041 2.894073 2.200000 12 C 3.856948 4.592705 4.251097 3.064908 2.723154 13 C 4.326900 4.643137 3.870589 2.740148 3.124923 14 C 3.857511 3.741284 2.852585 2.246202 3.023193 15 C 3.439125 3.245051 2.809598 2.698664 3.108238 16 H 2.998492 3.224524 3.711035 3.774401 3.362288 17 H 2.885916 3.982164 4.362682 3.618433 2.556719 18 H 3.953378 4.874171 4.553740 3.190471 2.653058 19 H 4.598940 4.915506 3.981136 2.679226 3.223739 20 H 4.557204 4.172385 3.017570 2.651912 3.759240 21 H 3.912384 3.346775 2.960778 3.346525 3.894875 22 H 5.371944 5.636251 4.841743 3.821649 4.227935 23 H 4.806652 5.566471 5.286570 4.168101 3.792092 6 7 8 9 10 6 H 0.000000 7 H 2.711558 0.000000 8 O 2.950708 4.552603 0.000000 9 O 4.556967 2.953974 4.436476 0.000000 10 C 3.802792 3.382847 4.087259 3.437727 0.000000 11 C 3.570341 2.421550 4.725200 3.333920 1.376442 12 C 3.277213 2.624544 5.210437 4.572026 2.493322 13 C 2.595713 3.337168 4.564880 5.300228 2.890448 14 C 2.366530 3.685479 3.323346 4.914733 2.400991 15 C 3.281522 3.926130 3.298636 4.304898 1.414277 16 H 4.698081 4.044542 4.443349 3.231443 1.102648 17 H 4.353809 2.487110 5.475076 3.021721 2.156648 18 H 3.264223 2.128427 5.600802 4.625953 3.364456 19 H 2.124456 3.281651 4.649658 5.648565 3.794416 20 H 2.460878 4.459977 3.110209 5.688394 3.403563 21 H 3.945362 4.828976 3.079799 4.713549 2.174848 22 H 3.597640 4.395819 5.398331 6.296781 3.510517 23 H 4.344630 3.612853 6.196073 5.378895 3.009844 11 12 13 14 15 11 C 0.000000 12 C 1.492594 0.000000 13 C 2.528646 1.522600 0.000000 14 C 2.743299 2.531970 1.491061 0.000000 15 C 2.403530 2.894147 2.491462 1.373886 0.000000 16 H 2.162719 3.488053 3.991608 3.388893 2.175149 17 H 1.101577 2.213468 3.516921 3.833364 3.406307 18 H 2.143882 1.119994 2.177039 3.300622 3.816450 19 H 3.279844 2.171801 1.116396 2.126989 3.344086 20 H 3.830151 3.518297 2.212642 1.101049 2.155895 21 H 3.390851 3.995388 3.487350 2.160987 1.102669 22 H 3.273865 2.168978 1.125191 2.122509 3.021250 23 H 2.121423 1.124863 2.164949 3.262987 3.497915 16 17 18 19 20 16 H 0.000000 17 H 2.506167 0.000000 18 H 4.291601 2.484264 0.000000 19 H 4.888478 4.156863 2.284288 0.000000 20 H 4.298705 4.910001 4.171523 2.465801 0.000000 21 H 2.485205 4.300427 4.911087 4.271479 2.507381 22 H 4.560451 4.229079 2.894340 1.805524 2.607005 23 H 3.884246 2.604382 1.802949 2.902373 4.220961 21 22 23 21 H 0.000000 22 H 3.897664 0.000000 23 H 4.547375 2.252846 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 1.531746 -1.087955 -0.254404 2 8 0 2.108366 0.102649 0.230364 3 6 0 1.370293 1.185504 -0.292312 4 6 0 0.233082 0.648316 -1.087753 5 6 0 0.328058 -0.739886 -1.062548 6 1 0 -0.301367 1.262858 -1.818142 7 1 0 -0.114776 -1.441895 -1.772998 8 8 0 1.749497 2.297982 0.033656 9 8 0 2.059746 -2.127053 0.105293 10 6 0 -0.725151 -0.628791 1.453448 11 6 0 -1.178651 -1.392271 0.401768 12 6 0 -2.317142 -0.924493 -0.442543 13 6 0 -2.447383 0.590449 -0.521915 14 6 0 -1.423400 1.336622 0.264181 15 6 0 -0.849817 0.778101 1.380702 16 1 0 -0.110174 -1.071390 2.254535 17 1 0 -0.933799 -2.464571 0.341015 18 1 0 -2.220004 -1.355168 -1.471847 19 1 0 -2.385198 0.920244 -1.586672 20 1 0 -1.357980 2.420068 0.079319 21 1 0 -0.326086 1.401012 2.124724 22 1 0 -3.460102 0.893276 -0.136234 23 1 0 -3.261191 -1.346630 0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2536935 0.8768878 0.6621227 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 470.0507104813 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) = -0.521278208880E-01 A.U. after 15 cycles Convg = 0.6122D-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 0.001229815 -0.000560488 -0.007664338 2 8 -0.000469925 -0.000358975 0.005291235 3 6 0.002218467 0.000843061 -0.006836680 4 6 -0.001499875 0.004421507 0.018650591 5 6 0.001215944 -0.009404986 0.014705246 6 1 0.001944773 0.000502470 0.000694736 7 1 0.001386717 0.000843564 -0.000844424 8 8 -0.000210097 -0.001548301 0.002861934 9 8 -0.000767421 0.000902271 0.002701160 10 6 0.000232283 0.003476335 0.000129347 11 6 -0.002349632 0.002076063 -0.015682618 12 6 0.003584876 0.000261935 -0.000655696 13 6 0.003824037 -0.000500538 0.000282449 14 6 -0.001841168 0.000879554 -0.014747271 15 6 0.001590647 -0.001655342 0.001240592 16 1 -0.000961470 -0.000257350 -0.000320159 17 1 -0.000265025 0.000620281 -0.000854289 18 1 -0.002384792 0.000236620 0.000105514 19 1 -0.005294060 -0.001058017 0.001452481 20 1 -0.000127167 -0.000308749 0.000076491 21 1 -0.000794689 0.000204033 -0.000289432 22 1 -0.000101872 -0.000341097 0.000073363 23 1 -0.000160368 0.000726149 -0.000370234 ------------------------------------------------------------------- Cartesian Forces: Max 0.018650591 RMS 0.004520451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016944176 RMS 0.002534567 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.45D-04 DEPred=-1.96D-03 R= 3.81D-01 Trust test= 3.81D-01 RLast= 4.90D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00420 0.00761 0.00986 0.01137 0.01405 Eigenvalues --- 0.01539 0.01636 0.01811 0.01915 0.02027 Eigenvalues --- 0.02149 0.02201 0.02298 0.02571 0.03792 Eigenvalues --- 0.03948 0.04572 0.05413 0.05843 0.07050 Eigenvalues --- 0.07263 0.07625 0.08281 0.09644 0.11753 Eigenvalues --- 0.14416 0.14850 0.14944 0.15324 0.15688 Eigenvalues --- 0.15902 0.16435 0.20333 0.20729 0.22141 Eigenvalues --- 0.24679 0.24952 0.25039 0.28437 0.29810 Eigenvalues --- 0.30995 0.31037 0.31133 0.31766 0.32624 Eigenvalues --- 0.33279 0.33378 0.33556 0.33604 0.33683 Eigenvalues --- 0.33984 0.34512 0.38488 0.39303 0.42983 Eigenvalues --- 0.43850 0.51004 0.52142 0.60730 0.96971 Eigenvalues --- 1.006671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.50696975D-03 EMin= 4.20427272D-03 Quartic linear search produced a step of -0.36858. Iteration 1 RMS(Cart)= 0.07944511 RMS(Int)= 0.00217801 Iteration 2 RMS(Cart)= 0.00285951 RMS(Int)= 0.00045995 Iteration 3 RMS(Cart)= 0.00001035 RMS(Int)= 0.00045993 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00045993 Iteration 1 RMS(Cart)= 0.00004267 RMS(Int)= 0.00001474 Iteration 2 RMS(Cart)= 0.00001253 RMS(Int)= 0.00001622 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00001720 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00001754 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66245 0.00054 0.00115 -0.00275 -0.00142 2.66103 R2 2.81760 -0.00010 -0.00042 0.00059 0.00029 2.81789 R3 2.30507 0.00065 -0.00001 0.00011 0.00011 2.30518 R4 2.66613 0.00020 0.00078 -0.00298 -0.00220 2.66393 R5 2.81217 0.00148 -0.00006 0.00103 0.00079 2.81296 R6 2.30489 0.00136 0.00004 0.00045 0.00049 2.30538 R7 2.62988 -0.00243 -0.00581 0.01113 0.00554 2.63543 R8 2.06730 -0.00242 -0.00095 -0.00425 -0.00511 2.06218 R9 4.24471 0.01196 0.00000 0.00000 0.00000 4.24471 R10 2.06461 0.00177 0.00079 0.00345 0.00458 2.06920 R11 4.15740 0.01694 0.00000 0.00000 0.00000 4.15740 R12 4.01464 0.00304 -0.06837 0.16696 0.09822 4.11286 R13 4.02214 0.00029 -0.07539 0.16037 0.08520 4.10734 R14 2.60110 -0.00205 -0.00441 0.00758 0.00299 2.60409 R15 2.67260 0.00072 0.00527 -0.01131 -0.00615 2.66645 R16 2.08370 -0.00091 -0.00183 0.00296 0.00114 2.08484 R17 2.82059 -0.00234 -0.00531 0.01604 0.01067 2.83126 R18 2.08168 0.00045 0.00145 -0.00250 -0.00104 2.08064 R19 2.87730 -0.00002 -0.00235 0.00761 0.00502 2.88232 R20 2.11648 -0.00057 0.00506 -0.01142 -0.00643 2.11005 R21 2.12568 0.00062 -0.00359 0.01283 0.00924 2.13493 R22 2.81770 -0.00149 -0.00452 0.01507 0.01069 2.82839 R23 2.10968 0.00651 0.00818 -0.00089 0.00707 2.11676 R24 2.12630 0.00009 -0.00353 0.01165 0.00812 2.13442 R25 2.59627 0.00030 -0.00375 0.00959 0.00591 2.60218 R26 2.08068 0.00032 0.00151 -0.00275 -0.00124 2.07944 R27 2.08374 -0.00074 -0.00173 0.00296 0.00123 2.08497 A1 1.89612 0.00010 -0.00070 0.00553 0.00421 1.90033 A2 2.02779 0.00084 0.00081 0.00076 0.00086 2.02865 A3 2.35766 -0.00074 0.00027 -0.00338 -0.00383 2.35383 A4 1.88286 -0.00046 -0.00002 -0.00045 -0.00053 1.88233 A5 1.89731 -0.00019 -0.00145 0.00367 0.00156 1.89887 A6 2.02461 0.00070 0.00129 0.00035 0.00155 2.02616 A7 2.35985 -0.00036 0.00044 -0.00215 -0.00180 2.35805 A8 1.87365 0.00009 0.00194 -0.00184 0.00030 1.87395 A9 2.12637 -0.00044 0.01025 -0.02375 -0.01307 2.11330 A10 2.22155 0.00066 -0.00383 0.01747 0.01404 2.23559 A11 1.87316 0.00061 0.00084 -0.00447 -0.00387 1.86928 A12 2.12901 -0.00047 0.00794 -0.03191 -0.02372 2.10529 A13 2.21618 -0.00071 -0.00388 0.01644 0.01218 2.22835 A14 1.89216 -0.00130 0.01451 -0.04298 -0.03001 1.86215 A15 1.85742 0.00571 0.02121 -0.02136 -0.00169 1.85573 A16 2.07537 -0.00118 0.00081 -0.00707 -0.00637 2.06900 A17 2.11321 0.00042 -0.00091 0.00639 0.00548 2.11869 A18 2.07811 0.00082 -0.00071 0.00444 0.00371 2.08182 A19 2.10560 0.00093 0.00410 -0.00017 0.00418 2.10978 A20 2.10463 -0.00048 0.00093 -0.00739 -0.00653 2.09811 A21 2.03020 -0.00066 -0.00334 0.00198 -0.00155 2.02865 A22 1.98948 0.00158 0.00366 -0.00597 -0.00196 1.98752 A23 1.91049 -0.00103 -0.01259 0.01325 0.00072 1.91121 A24 1.87546 -0.00141 0.00382 -0.00507 -0.00149 1.87397 A25 1.91996 -0.00002 -0.00557 0.00822 0.00203 1.92199 A26 1.89876 0.00088 0.00689 -0.00838 -0.00098 1.89778 A27 1.86511 -0.00011 0.00396 -0.00244 0.00181 1.86692 A28 1.99510 -0.00261 0.00161 -0.01322 -0.01193 1.98317 A29 1.91652 -0.00053 -0.00444 0.01286 0.00776 1.92428 A30 1.90382 0.00041 0.00430 -0.01454 -0.00984 1.89397 A31 1.89308 0.00337 -0.00370 0.03973 0.03621 1.92929 A32 1.87833 0.00034 0.00219 -0.01045 -0.00854 1.86979 A33 1.87292 -0.00088 -0.00001 -0.01519 -0.01500 1.85792 A34 2.10798 0.00207 0.00449 0.00256 0.00745 2.11543 A35 2.03166 -0.00122 -0.00319 0.00088 -0.00254 2.02911 A36 2.10792 -0.00075 0.00046 -0.00782 -0.00752 2.10040 A37 2.07488 -0.00062 0.00174 -0.00439 -0.00256 2.07232 A38 2.07760 0.00044 -0.00100 0.00362 0.00240 2.08000 A39 2.11413 0.00024 -0.00116 0.00571 0.00437 2.11850 A40 1.80440 -0.00252 0.00550 -0.05461 -0.05052 1.75388 A41 1.77848 0.00520 0.01588 -0.01269 0.00188 1.78036 D1 -0.05485 0.00235 0.01901 0.03970 0.05883 0.00398 D2 3.13848 -0.00081 -0.01121 -0.00675 -0.01789 3.12059 D3 0.03665 -0.00134 -0.01094 -0.02691 -0.03786 -0.00121 D4 2.82320 -0.00297 0.00171 -0.07440 -0.07194 2.75125 D5 3.11248 0.00275 0.02747 0.03242 0.05952 -3.11118 D6 -0.38416 0.00113 0.04011 -0.01507 0.02544 -0.35872 D7 0.05226 -0.00245 -0.01976 -0.03757 -0.05742 -0.00516 D8 -3.13783 0.00016 0.01034 -0.00589 0.00465 -3.13317 D9 -0.02937 0.00158 0.01297 0.02074 0.03380 0.00443 D10 -2.82575 0.00056 -0.01143 0.03796 0.02694 -2.79881 D11 -3.10908 -0.00179 -0.02543 -0.01985 -0.04535 3.12875 D12 0.37773 -0.00281 -0.04983 -0.00262 -0.05222 0.32551 D13 -0.00430 -0.00014 -0.00122 0.00367 0.00239 -0.00191 D14 -2.76785 0.00150 -0.01755 0.06737 0.04952 -2.71833 D15 2.76757 0.00066 0.02790 -0.02576 0.00256 2.77013 D16 0.00402 0.00230 0.01156 0.03794 0.04969 0.05371 D17 -2.37919 -0.00139 0.01438 0.00292 0.01626 -2.36292 D18 1.18045 -0.00244 -0.01680 0.03036 0.01249 1.19294 D19 2.36716 0.00158 0.00034 0.04900 0.04961 2.41677 D20 -1.20284 -0.00009 0.01715 -0.01580 0.00212 -1.20072 D21 0.43836 -0.00599 -0.00949 -0.08209 -0.09169 0.34667 D22 -0.35493 -0.00766 -0.03055 -0.06778 -0.09811 -0.45304 D23 -0.51761 -0.00003 0.01838 -0.03612 -0.01798 -0.53558 D24 2.94527 0.00087 0.01260 -0.01611 -0.00380 2.94147 D25 2.81991 -0.00043 0.02305 -0.05871 -0.03568 2.78424 D26 -0.00039 0.00046 0.01727 -0.03869 -0.02150 -0.02189 D27 0.00346 0.00023 0.00227 0.00559 0.00799 0.01145 D28 -2.94580 -0.00012 0.00476 -0.02344 -0.01843 -2.96423 D29 2.95312 0.00059 -0.00233 0.02797 0.02554 2.97865 D30 0.00386 0.00024 0.00016 -0.00105 -0.00088 0.00298 D31 0.49665 0.00102 -0.01835 0.03010 0.01194 0.50859 D32 2.65509 0.00133 -0.03248 0.04677 0.01373 2.66883 D33 -1.60877 -0.00010 -0.03233 0.04800 0.01544 -1.59333 D34 -2.95309 0.00017 -0.01217 0.00926 -0.00264 -2.95573 D35 -0.79465 0.00049 -0.02630 0.02592 -0.00084 -0.79549 D36 1.22468 -0.00095 -0.02615 0.02716 0.00086 1.22554 D37 -0.00764 -0.00101 0.00051 0.00312 0.00379 -0.00386 D38 2.12426 0.00113 -0.00652 0.05542 0.04872 2.17298 D39 -2.11099 0.00000 -0.00662 0.03596 0.02932 -2.08167 D40 -2.16096 -0.00079 0.01853 -0.01630 0.00270 -2.15825 D41 -0.02905 0.00135 0.01150 0.03600 0.04764 0.01859 D42 2.01888 0.00023 0.01141 0.01654 0.02824 2.04711 D43 2.08470 -0.00115 0.01298 -0.01314 -0.00006 2.08464 D44 -2.06658 0.00099 0.00595 0.03916 0.04487 -2.02170 D45 -0.01865 -0.00014 0.00585 0.01970 0.02547 0.00682 D46 -0.58581 -0.00383 0.00688 0.00526 0.01119 -0.57461 D47 1.61301 -0.00256 -0.00072 0.01277 0.01063 1.62364 D48 -2.61172 -0.00159 0.00673 0.00578 0.01160 -2.60012 D49 -0.48348 0.00075 0.01883 -0.03250 -0.01411 -0.49759 D50 2.93958 0.00048 0.01179 -0.01433 -0.00287 2.93671 D51 -2.62815 0.00071 0.02623 -0.06999 -0.04359 -2.67174 D52 0.79491 0.00044 0.01918 -0.05183 -0.03235 0.76256 D53 1.63398 -0.00018 0.02701 -0.06712 -0.03998 1.59400 D54 -1.22614 -0.00044 0.01997 -0.04895 -0.02875 -1.25489 D55 -1.58423 -0.00097 0.00009 -0.00708 -0.00591 -1.59014 D56 0.60728 -0.00231 -0.00326 0.01199 0.00997 0.61725 D57 2.63184 -0.00066 -0.00260 0.01204 0.01027 2.64210 D58 0.50790 -0.00006 -0.02129 0.03119 0.01021 0.51811 D59 -2.83019 0.00031 -0.02380 0.06057 0.03698 -2.79321 D60 -2.92747 0.00017 -0.01444 0.01373 -0.00055 -2.92801 D61 0.01763 0.00054 -0.01696 0.04311 0.02623 0.04386 Item Value Threshold Converged? Maximum Force 0.006907 0.000450 NO RMS Force 0.001700 0.000300 NO Maximum Displacement 0.357835 0.001800 NO RMS Displacement 0.080173 0.001200 NO Predicted change in Energy=-1.809209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307650 0.020950 0.579513 2 8 0 2.103759 -1.124066 0.774587 3 6 0 1.263709 -2.253254 0.694071 4 6 0 -0.130675 -1.796783 0.442833 5 6 0 -0.106251 -0.404260 0.370593 6 1 0 -0.982533 -2.445050 0.654818 7 1 0 -0.931348 0.290260 0.559851 8 8 0 1.803437 -3.335846 0.852115 9 8 0 1.883046 1.094755 0.641889 10 6 0 0.810994 -0.379921 -2.162852 11 6 0 -0.323520 0.261376 -1.715006 12 6 0 -1.673463 -0.371665 -1.862083 13 6 0 -1.645042 -1.896597 -1.848414 14 6 0 -0.270820 -2.469612 -1.695644 15 6 0 0.839392 -1.790554 -2.145623 16 1 0 1.740797 0.175965 -2.371696 17 1 0 -0.312243 1.347949 -1.537555 18 1 0 -2.352169 0.007077 -1.060406 19 1 0 -2.325810 -2.289974 -1.050591 20 1 0 -0.213847 -3.547168 -1.480036 21 1 0 1.792495 -2.311724 -2.338727 22 1 0 -2.054525 -2.271824 -2.831912 23 1 0 -2.102671 -0.025561 -2.848156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408157 0.000000 3 C 2.277512 1.409692 0.000000 4 C 2.321984 2.356969 1.488554 0.000000 5 C 1.491164 2.359127 2.323835 1.394609 0.000000 6 H 3.366269 3.359248 2.254757 1.091261 2.239080 7 H 2.255222 3.355340 3.362403 2.238419 1.094971 8 O 3.404144 2.233422 1.219955 2.505398 3.531710 9 O 1.219848 2.233718 3.405212 3.529261 2.505584 10 C 2.815658 3.294472 3.446206 3.111885 2.694489 11 C 2.825480 3.742888 3.827051 2.988222 2.200000 12 C 3.873316 4.667499 4.324498 3.118300 2.728013 13 C 4.276705 4.640091 3.879725 2.748287 3.085277 14 C 3.724354 3.681191 2.848216 2.246202 2.926106 15 C 3.305629 3.251224 2.908264 2.764267 3.024467 16 H 2.986851 3.423583 3.940514 3.913529 3.356843 17 H 2.977743 4.158597 4.520227 3.720785 2.598787 18 H 4.010461 4.949948 4.611059 3.232441 2.694643 19 H 4.604307 4.930689 3.991221 2.700402 3.240697 20 H 4.391829 4.040550 2.929868 2.601575 3.648873 21 H 3.767302 3.346661 3.079107 3.420646 3.818909 22 H 5.310259 5.622767 4.841857 3.827639 4.188031 23 H 4.835428 5.659067 5.370522 4.225707 3.806500 6 7 8 9 10 6 H 0.000000 7 H 2.737437 0.000000 8 O 2.931565 4.551167 0.000000 9 O 4.554331 2.928268 4.436301 0.000000 10 C 3.926927 3.301213 4.337334 3.345226 0.000000 11 C 3.657199 2.354838 4.904495 3.334428 1.378024 12 C 3.333332 2.618137 5.314328 4.590100 2.502610 13 C 2.646863 3.330381 4.610456 5.253303 2.903668 14 C 2.455974 3.624976 3.397644 4.775764 2.399044 15 C 3.404445 3.845114 3.507670 4.145413 1.411024 16 H 4.842110 3.968298 4.767567 3.153744 1.103249 17 H 4.432001 2.429220 5.667854 3.103768 2.153647 18 H 3.291022 2.173512 5.665857 4.692323 3.372055 19 H 2.176433 3.345991 4.665278 5.659977 3.837312 20 H 2.522527 4.404748 3.090796 5.517878 3.398233 21 H 4.084099 4.753040 3.351182 4.527292 2.173968 22 H 3.651912 4.396574 5.439492 6.237437 3.498305 23 H 4.402211 3.617492 6.317253 5.414929 3.014076 11 12 13 14 15 11 C 0.000000 12 C 1.498239 0.000000 13 C 2.533982 1.525258 0.000000 14 C 2.731565 2.529129 1.496719 0.000000 15 C 2.397543 2.899670 2.504394 1.377016 0.000000 16 H 2.167934 3.495250 4.004152 3.391567 2.175049 17 H 1.101026 2.217050 3.521373 3.821058 3.397972 18 H 2.146761 1.116590 2.178293 3.296897 3.820372 19 H 3.310588 2.182655 1.120139 2.161329 3.386299 20 H 3.817361 3.515717 2.215492 1.100391 2.153604 21 H 3.389305 4.000486 3.497055 2.166969 1.103318 22 H 3.265113 2.167114 1.129487 2.124106 3.012867 23 H 2.128788 1.129755 2.170181 3.264560 3.502070 16 17 18 19 20 16 H 0.000000 17 H 2.506853 0.000000 18 H 4.301205 2.487349 0.000000 19 H 4.935935 4.186415 2.297223 0.000000 20 H 4.298536 4.896444 4.169073 2.495065 0.000000 21 H 2.488444 4.297093 4.918250 4.315113 2.507804 22 H 4.539596 4.220624 2.901762 1.801952 2.615754 23 H 3.878127 2.609567 1.805371 2.899758 4.223876 21 22 23 21 H 0.000000 22 H 3.878709 0.000000 23 H 4.545149 2.246838 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 1.394084 -1.165962 -0.253423 2 8 0 2.136965 -0.068589 0.222819 3 6 0 1.515991 1.108259 -0.242642 4 6 0 0.327947 0.733623 -1.057499 5 6 0 0.250064 -0.658793 -1.064327 6 1 0 -0.112959 1.436020 -1.766789 7 1 0 -0.230905 -1.298508 -1.811585 8 8 0 2.047517 2.158362 0.078377 9 8 0 1.814764 -2.271695 0.043921 10 6 0 -0.861539 -0.780505 1.387162 11 6 0 -1.381864 -1.343999 0.242310 12 6 0 -2.430252 -0.632302 -0.557120 13 6 0 -2.351128 0.888077 -0.464390 14 6 0 -1.242445 1.378642 0.413298 15 6 0 -0.783640 0.625863 1.471124 16 1 0 -0.359669 -1.395407 2.153439 17 1 0 -1.285091 -2.426186 0.064086 18 1 0 -2.369017 -0.955770 -1.624075 19 1 0 -2.269124 1.335250 -1.488120 20 1 0 -1.016458 2.454103 0.356966 21 1 0 -0.219331 1.084704 2.300781 22 1 0 -3.318193 1.271425 -0.024422 23 1 0 -3.436525 -0.967685 -0.168173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2517904 0.8634634 0.6553058 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8728753412 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) = -0.526070725955E-01 A.U. after 16 cycles Convg = 0.2629D-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 0.000627737 0.000057175 0.002024040 2 8 0.000616978 0.000069566 -0.000456729 3 6 0.000517127 0.000050207 -0.000248879 4 6 0.001878998 0.010324464 0.007142548 5 6 -0.000127900 -0.006745463 0.017618755 6 1 0.000123044 0.000250415 -0.001629129 7 1 0.000909869 -0.001518801 -0.000140058 8 8 -0.000422402 -0.000681582 0.000036369 9 8 0.000215084 0.001111751 -0.000362767 10 6 -0.000758885 0.003262458 0.000753373 11 6 -0.005629273 -0.000875211 -0.016249897 12 6 0.007372009 0.000101827 -0.002433057 13 6 0.006590056 0.000672180 -0.003102527 14 6 -0.005143174 -0.001007003 -0.010301621 15 6 -0.001560711 -0.004960702 -0.000252857 16 1 -0.001405796 -0.000274123 0.000799764 17 1 -0.000610686 0.000618375 0.000140652 18 1 -0.002981311 0.000837860 0.001601875 19 1 -0.000078894 -0.000164414 0.000581374 20 1 -0.000621573 -0.001147095 -0.000579711 21 1 -0.001565874 0.000239122 0.000760863 22 1 0.000912683 -0.000064147 0.001859149 23 1 0.001142893 -0.000156859 0.002438474 ------------------------------------------------------------------- Cartesian Forces: Max 0.017618755 RMS 0.004075227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012115304 RMS 0.002453934 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.79D-04 DEPred=-1.81D-03 R= 2.65D-01 Trust test= 2.65D-01 RLast= 3.10D-01 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00878 0.00980 0.01080 0.01336 Eigenvalues --- 0.01544 0.01617 0.01820 0.01898 0.02062 Eigenvalues --- 0.02145 0.02200 0.02304 0.02571 0.03824 Eigenvalues --- 0.04160 0.04610 0.05504 0.05886 0.06910 Eigenvalues --- 0.07222 0.07736 0.08220 0.09699 0.13101 Eigenvalues --- 0.14275 0.14849 0.15213 0.15737 0.15877 Eigenvalues --- 0.16333 0.19414 0.20414 0.20669 0.22612 Eigenvalues --- 0.24696 0.24986 0.25032 0.28518 0.30864 Eigenvalues --- 0.31024 0.31064 0.31288 0.31516 0.32805 Eigenvalues --- 0.33277 0.33553 0.33595 0.33639 0.33683 Eigenvalues --- 0.34283 0.34576 0.39223 0.39595 0.42992 Eigenvalues --- 0.43981 0.51051 0.52151 0.60741 0.96981 Eigenvalues --- 1.006141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.05798602D-03 EMin= 4.61937925D-03 Quartic linear search produced a step of -0.41716. Iteration 1 RMS(Cart)= 0.06169904 RMS(Int)= 0.00148673 Iteration 2 RMS(Cart)= 0.00207580 RMS(Int)= 0.00020188 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00020188 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020188 Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000632 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000670 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66103 0.00053 0.00059 0.00074 0.00132 2.66235 R2 2.81789 0.00152 -0.00012 0.00203 0.00176 2.81965 R3 2.30518 0.00106 -0.00004 0.00071 0.00066 2.30584 R4 2.66393 0.00058 0.00092 0.00046 0.00152 2.66545 R5 2.81296 0.00031 -0.00033 0.00237 0.00214 2.81510 R6 2.30538 0.00042 -0.00020 0.00070 0.00049 2.30587 R7 2.63543 -0.00539 -0.00231 -0.00894 -0.01128 2.62415 R8 2.06218 0.00172 0.00213 0.00070 0.00281 2.06500 R9 4.24471 0.01164 0.00000 0.00000 0.00000 4.24471 R10 2.06920 -0.00203 -0.00191 -0.00168 -0.00350 2.06570 R11 4.15740 0.01212 0.00000 0.00000 0.00000 4.15740 R12 4.11286 -0.00050 -0.04097 0.01272 -0.02838 4.08448 R13 4.10734 0.00308 -0.03554 0.01673 -0.01872 4.08862 R14 2.60409 -0.00200 -0.00125 -0.00409 -0.00535 2.59873 R15 2.66645 0.00310 0.00256 0.00625 0.00876 2.67521 R16 2.08484 -0.00147 -0.00047 -0.00398 -0.00445 2.08039 R17 2.83126 -0.00795 -0.00445 -0.01227 -0.01670 2.81457 R18 2.08064 0.00063 0.00043 0.00151 0.00194 2.08258 R19 2.88232 -0.00198 -0.00210 -0.00386 -0.00596 2.87636 R20 2.11005 0.00495 0.00268 0.01124 0.01387 2.12392 R21 2.13493 -0.00261 -0.00386 -0.00198 -0.00583 2.12910 R22 2.82839 -0.00786 -0.00446 -0.01163 -0.01607 2.81232 R23 2.11676 -0.00184 -0.00295 0.00743 0.00448 2.12124 R24 2.13442 -0.00193 -0.00339 -0.00159 -0.00498 2.12944 R25 2.60218 -0.00373 -0.00247 -0.00418 -0.00669 2.59550 R26 2.07944 0.00098 0.00052 0.00197 0.00249 2.08193 R27 2.08497 -0.00160 -0.00051 -0.00397 -0.00449 2.08048 A1 1.90033 -0.00034 -0.00176 -0.00048 -0.00239 1.89795 A2 2.02865 0.00064 -0.00036 0.00230 0.00200 2.03065 A3 2.35383 -0.00028 0.00160 -0.00429 -0.00263 2.35120 A4 1.88233 -0.00093 0.00022 -0.00169 -0.00126 1.88107 A5 1.89887 -0.00033 -0.00065 -0.00042 -0.00169 1.89718 A6 2.02616 0.00094 -0.00065 0.00298 0.00134 2.02750 A7 2.35805 -0.00062 0.00075 -0.00424 -0.00445 2.35360 A8 1.87395 0.00122 -0.00013 0.00095 0.00104 1.87499 A9 2.11330 0.00022 0.00545 -0.00799 -0.00241 2.11089 A10 2.23559 -0.00183 -0.00586 0.00522 -0.00095 2.23464 A11 1.86928 0.00038 0.00162 0.00125 0.00281 1.87210 A12 2.10529 0.00009 0.00989 -0.00653 0.00352 2.10881 A13 2.22835 0.00011 -0.00508 0.00574 0.00076 2.22911 A14 1.86215 0.00611 0.01252 0.01766 0.02927 1.89141 A15 1.85573 -0.00059 0.00070 0.01086 0.01145 1.86718 A16 2.06900 -0.00035 0.00266 -0.00060 0.00196 2.07096 A17 2.11869 -0.00042 -0.00229 -0.00069 -0.00292 2.11578 A18 2.08182 0.00074 -0.00155 0.00310 0.00162 2.08344 A19 2.10978 -0.00004 -0.00174 0.00506 0.00332 2.11310 A20 2.09811 0.00088 0.00272 -0.00036 0.00238 2.10049 A21 2.02865 -0.00063 0.00065 -0.00513 -0.00448 2.02417 A22 1.98752 -0.00045 0.00082 0.00089 0.00166 1.98918 A23 1.91121 0.00185 -0.00030 0.00600 0.00563 1.91684 A24 1.87397 -0.00039 0.00062 -0.00315 -0.00252 1.87145 A25 1.92199 -0.00148 -0.00085 -0.00434 -0.00518 1.91681 A26 1.89778 0.00039 0.00041 0.00339 0.00386 1.90164 A27 1.86692 0.00013 -0.00076 -0.00305 -0.00375 1.86318 A28 1.98317 0.00287 0.00498 0.00296 0.00783 1.99101 A29 1.92428 -0.00011 -0.00324 -0.00504 -0.00834 1.91594 A30 1.89397 0.00060 0.00411 0.00539 0.00970 1.90367 A31 1.92929 -0.00263 -0.01510 -0.00485 -0.01989 1.90940 A32 1.86979 -0.00123 0.00356 -0.00026 0.00318 1.87297 A33 1.85792 0.00039 0.00626 0.00218 0.00846 1.86638 A34 2.11543 -0.00135 -0.00311 0.00500 0.00190 2.11733 A35 2.02911 0.00015 0.00106 -0.00483 -0.00379 2.02532 A36 2.10040 0.00102 0.00314 0.00012 0.00328 2.10368 A37 2.07232 -0.00072 0.00107 -0.00190 -0.00092 2.07141 A38 2.08000 0.00109 -0.00100 0.00365 0.00275 2.08275 A39 2.11850 -0.00037 -0.00182 -0.00047 -0.00219 2.11631 A40 1.75388 0.00472 0.02107 -0.00511 0.01568 1.76957 A41 1.78036 -0.00277 -0.00078 -0.01965 -0.02087 1.75949 D1 0.00398 -0.00025 -0.02454 0.06716 0.04259 0.04657 D2 3.12059 0.00049 0.00746 -0.01511 -0.00774 3.11285 D3 -0.00121 0.00018 0.01579 -0.03700 -0.02123 -0.02244 D4 2.75125 0.00155 0.03001 -0.03427 -0.00444 2.74681 D5 -3.11118 -0.00078 -0.02483 0.06696 0.04218 -3.06901 D6 -0.35872 0.00059 -0.01061 0.06969 0.05896 -0.29976 D7 -0.00516 0.00023 0.02395 -0.07129 -0.04735 -0.05251 D8 -3.13317 0.00058 -0.00194 0.03125 0.02946 -3.10371 D9 0.00443 -0.00011 -0.01410 0.04838 0.03430 0.03873 D10 -2.79881 0.00133 -0.01124 0.05189 0.04058 -2.75822 D11 3.12875 -0.00054 0.01892 -0.08201 -0.06294 3.06580 D12 0.32551 0.00090 0.02178 -0.07850 -0.05666 0.26885 D13 -0.00191 -0.00005 -0.00100 -0.00677 -0.00777 -0.00968 D14 -2.71833 -0.00153 -0.02066 -0.00603 -0.02694 -2.74527 D15 2.77013 -0.00102 -0.00107 -0.01409 -0.01496 2.75517 D16 0.05371 -0.00251 -0.02073 -0.01335 -0.03413 0.01958 D17 -2.36292 -0.00085 -0.00678 -0.03399 -0.04095 -2.40388 D18 1.19294 0.00014 -0.00521 -0.02793 -0.03358 1.15936 D19 2.41677 0.00048 -0.02070 0.00979 -0.01078 2.40599 D20 -1.20072 0.00221 -0.00088 0.01114 0.01042 -1.19030 D21 0.34667 0.00692 0.03825 0.05349 0.09194 0.43861 D22 -0.45304 0.00580 0.04093 0.01784 0.05875 -0.39429 D23 -0.53558 0.00028 0.00750 0.01325 0.02070 -0.51488 D24 2.94147 -0.00031 0.00159 0.01573 0.01727 2.95874 D25 2.78424 0.00039 0.01488 0.00129 0.01617 2.80041 D26 -0.02189 -0.00020 0.00897 0.00377 0.01274 -0.00915 D27 0.01145 -0.00009 -0.00333 -0.00311 -0.00643 0.00501 D28 -2.96423 -0.00007 0.00769 -0.01159 -0.00385 -2.96808 D29 2.97865 -0.00032 -0.01065 0.00821 -0.00247 2.97619 D30 0.00298 -0.00030 0.00037 -0.00027 0.00012 0.00310 D31 0.50859 -0.00079 -0.00498 -0.00758 -0.01253 0.49606 D32 2.66883 -0.00164 -0.00573 -0.00800 -0.01377 2.65506 D33 -1.59333 -0.00073 -0.00644 -0.01020 -0.01666 -1.60998 D34 -2.95573 0.00005 0.00110 -0.00918 -0.00805 -2.96378 D35 -0.79549 -0.00080 0.00035 -0.00960 -0.00929 -0.80479 D36 1.22554 0.00011 -0.00036 -0.01180 -0.01218 1.21336 D37 -0.00386 0.00123 -0.00158 -0.00532 -0.00693 -0.01078 D38 2.17298 -0.00019 -0.02032 -0.01348 -0.03387 2.13912 D39 -2.08167 0.00056 -0.01223 -0.01055 -0.02278 -2.10445 D40 -2.15825 0.00027 -0.00113 -0.01051 -0.01154 -2.16980 D41 0.01859 -0.00114 -0.01987 -0.01868 -0.03848 -0.01990 D42 2.04711 -0.00039 -0.01178 -0.01574 -0.02739 2.01972 D43 2.08464 0.00072 0.00003 -0.00636 -0.00634 2.07830 D44 -2.02170 -0.00070 -0.01872 -0.01452 -0.03328 -2.05498 D45 0.00682 0.00006 -0.01063 -0.01159 -0.02219 -0.01537 D46 -0.57461 0.00094 -0.00467 0.00218 -0.00258 -0.57719 D47 1.62364 0.00063 -0.00443 0.00452 -0.00012 1.62352 D48 -2.60012 0.00038 -0.00484 0.00447 -0.00044 -2.60056 D49 -0.49759 -0.00111 0.00589 0.01468 0.02054 -0.47705 D50 2.93671 -0.00062 0.00120 0.01365 0.01482 2.95153 D51 -2.67174 -0.00106 0.01818 0.02296 0.04125 -2.63049 D52 0.76256 -0.00057 0.01350 0.02193 0.03552 0.79808 D53 1.59400 0.00054 0.01668 0.02304 0.03978 1.63379 D54 -1.25489 0.00103 0.01199 0.02201 0.03406 -1.22083 D55 -1.59014 0.00183 0.00247 -0.01366 -0.01062 -1.60076 D56 0.61725 0.00353 -0.00416 -0.01711 -0.02081 0.59644 D57 2.64210 0.00095 -0.00428 -0.01867 -0.02255 2.61955 D58 0.51811 -0.00033 -0.00426 -0.01206 -0.01624 0.50187 D59 -2.79321 -0.00020 -0.01543 -0.00299 -0.01839 -2.81160 D60 -2.92801 -0.00100 0.00023 -0.01176 -0.01144 -2.93945 D61 0.04386 -0.00088 -0.01094 -0.00268 -0.01359 0.03027 Item Value Threshold Converged? Maximum Force 0.007885 0.000450 NO RMS Force 0.001938 0.000300 NO Maximum Displacement 0.270198 0.001800 NO RMS Displacement 0.060955 0.001200 NO Predicted change in Energy=-1.060718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289560 0.078288 0.631126 2 8 0 2.116929 -1.047961 0.809729 3 6 0 1.322272 -2.199160 0.628728 4 6 0 -0.086390 -1.775104 0.394167 5 6 0 -0.107075 -0.386634 0.386986 6 1 0 -0.917587 -2.459907 0.579250 7 1 0 -0.958443 0.270528 0.582484 8 8 0 1.882740 -3.270843 0.790889 9 8 0 1.817197 1.167712 0.784872 10 6 0 0.818484 -0.435448 -2.147296 11 6 0 -0.304502 0.230538 -1.715423 12 6 0 -1.659656 -0.368289 -1.868022 13 6 0 -1.667521 -1.890357 -1.861071 14 6 0 -0.319218 -2.503810 -1.717751 15 6 0 0.811112 -1.851089 -2.145247 16 1 0 1.762207 0.099343 -2.335321 17 1 0 -0.274277 1.318310 -1.541177 18 1 0 -2.340920 0.020098 -1.062882 19 1 0 -2.335897 -2.262943 -1.039800 20 1 0 -0.299336 -3.587832 -1.522134 21 1 0 1.750199 -2.395584 -2.328875 22 1 0 -2.102971 -2.260761 -2.832141 23 1 0 -2.076540 -0.004622 -2.849519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408856 0.000000 3 C 2.277684 1.410496 0.000000 4 C 2.320441 2.357126 1.489688 0.000000 5 C 1.492094 2.358444 2.320931 1.388642 0.000000 6 H 3.364019 3.354847 2.255528 1.092749 2.234358 7 H 2.256731 3.353798 3.362016 2.231714 1.093119 8 O 3.405006 2.235263 1.220216 2.504416 3.527203 9 O 1.220198 2.235993 3.406634 3.526536 2.505419 10 C 2.864518 3.287115 3.327280 3.012060 2.698449 11 C 2.840863 3.724819 3.747648 2.918997 2.200000 12 C 3.891407 4.679199 4.298575 3.093832 2.737865 13 C 4.339463 4.707958 3.902989 2.756693 3.122488 14 C 3.843516 3.800324 2.879803 2.246201 2.992884 15 C 3.414624 3.328972 2.842073 2.694421 3.065925 16 H 3.003938 3.366522 3.776539 3.792224 3.337865 17 H 2.949939 4.104128 4.430582 3.653775 2.579264 18 H 4.006674 4.951751 4.604957 3.229342 2.693996 19 H 4.627882 4.972383 4.021225 2.711924 3.244056 20 H 4.538893 4.210328 3.030549 2.646420 3.732206 21 H 3.885079 3.435319 2.994850 3.342606 3.855029 22 H 5.382809 5.704530 4.869672 3.835561 4.225959 23 H 4.842767 5.662494 5.335366 4.197238 3.807846 6 7 8 9 10 6 H 0.000000 7 H 2.730742 0.000000 8 O 2.923054 4.545004 0.000000 9 O 4.547630 2.924051 4.439043 0.000000 10 C 3.813978 3.332802 4.219601 3.487858 0.000000 11 C 3.588856 2.389480 4.829627 3.410480 1.375191 12 C 3.303736 2.627693 5.295583 4.635262 2.494731 13 C 2.615713 3.338140 4.641442 5.338170 2.894634 14 C 2.374066 3.660142 3.424943 4.930259 2.399373 15 C 3.283587 3.882409 3.432926 4.325617 1.415662 16 H 4.714422 3.993097 4.598464 3.298490 1.100894 17 H 4.380066 2.464928 5.581360 3.131684 2.153411 18 H 3.297408 2.163606 5.666222 4.692670 3.371248 19 H 2.161416 3.308725 4.707885 5.687442 3.810040 20 H 2.463790 4.444185 3.195624 5.693608 3.402627 21 H 3.946950 4.787578 3.242927 4.732545 2.177888 22 H 3.616958 4.401936 5.480192 6.340735 3.512219 23 H 4.373563 3.620014 6.292589 5.453838 3.009966 11 12 13 14 15 11 C 0.000000 12 C 1.489404 0.000000 13 C 2.525318 1.522104 0.000000 14 C 2.734388 2.525827 1.488216 0.000000 15 C 2.400523 2.894865 2.495179 1.373478 0.000000 16 H 2.161659 3.485139 3.993351 3.389709 2.178278 17 H 1.102055 2.206971 3.512693 3.826460 3.404125 18 H 2.148743 1.123929 2.177249 3.299431 3.822063 19 H 3.286408 2.175538 1.122511 2.141174 3.360848 20 H 3.823262 3.512202 2.206406 1.101710 2.153518 21 H 3.390374 3.993672 3.486388 2.160479 1.100944 22 H 3.269269 2.169678 1.126851 2.117242 3.021843 23 H 2.116978 1.126669 2.168023 3.258070 3.499140 16 17 18 19 20 16 H 0.000000 17 H 2.502761 0.000000 18 H 4.296631 2.486993 0.000000 19 H 4.904408 4.162575 2.283163 0.000000 20 H 4.301917 4.906243 4.170868 2.477005 0.000000 21 H 2.494965 4.302556 4.916861 4.286663 2.504572 22 H 4.555933 4.221429 2.896415 1.807414 2.594289 23 H 3.874428 2.590379 1.806261 2.905574 4.214238 21 22 23 21 H 0.000000 22 H 3.888235 0.000000 23 H 4.542214 2.256361 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 1.498464 -1.115315 -0.215203 2 8 0 2.165568 0.049028 0.213929 3 6 0 1.421699 1.161006 -0.232905 4 6 0 0.269892 0.671618 -1.040995 5 6 0 0.310125 -0.716344 -1.024536 6 1 0 -0.224237 1.322313 -1.766619 7 1 0 -0.133122 -1.406836 -1.746797 8 8 0 1.889011 2.258850 0.022605 9 8 0 2.029874 -2.177769 0.063503 10 6 0 -0.800786 -0.669878 1.434191 11 6 0 -1.272601 -1.377104 0.353279 12 6 0 -2.373161 -0.841005 -0.495066 13 6 0 -2.439727 0.679150 -0.533778 14 6 0 -1.402951 1.353530 0.293926 15 6 0 -0.865823 0.743906 1.401307 16 1 0 -0.234812 -1.165839 2.237723 17 1 0 -1.082285 -2.459394 0.269903 18 1 0 -2.280722 -1.245230 -1.539707 19 1 0 -2.359713 1.035894 -1.595080 20 1 0 -1.298989 2.440538 0.147733 21 1 0 -0.346749 1.325907 2.178427 22 1 0 -3.445034 1.013585 -0.149976 23 1 0 -3.340752 -1.239191 -0.077216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2605400 0.8539354 0.6468497 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4344709932 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) = -0.528424875782E-01 A.U. after 15 cycles Convg = 0.7023D-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 -0.000625258 0.000464013 0.007139288 2 8 0.000983634 -0.000025629 -0.005352631 3 6 -0.000659184 -0.000265118 0.009421304 4 6 0.000353191 0.003424132 0.011599436 5 6 0.001632308 -0.005975768 0.013041762 6 1 0.000648769 0.000528079 0.000131993 7 1 0.000577040 -0.000170157 -0.000721826 8 8 0.000330889 0.000078870 -0.003221584 9 8 0.000121618 -0.000307601 -0.002633909 10 6 -0.000358081 0.001251922 -0.000895582 11 6 -0.001000371 0.004689622 -0.015924425 12 6 0.000016749 0.000165820 0.000574082 13 6 0.000384846 -0.000175892 0.000950814 14 6 -0.000415129 -0.002974178 -0.013514799 15 6 -0.000029513 -0.000628468 -0.000128447 16 1 0.000018656 -0.000064428 0.000188989 17 1 -0.000113690 0.000510169 -0.000099955 18 1 -0.000307260 -0.000228494 -0.001304949 19 1 -0.001500247 -0.000128430 -0.000813910 20 1 -0.000021650 -0.000341043 0.000111710 21 1 0.000062264 0.000020810 0.000220011 22 1 -0.000034573 -0.000012085 0.000719402 23 1 -0.000065008 0.000163852 0.000513227 ------------------------------------------------------------------- Cartesian Forces: Max 0.015924425 RMS 0.003850760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016251065 RMS 0.002079677 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.35D-04 DEPred=-1.06D-03 R= 2.22D-01 Trust test= 2.22D-01 RLast= 2.43D-01 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00488 0.00717 0.01003 0.01201 0.01538 Eigenvalues --- 0.01606 0.01634 0.01844 0.01876 0.02110 Eigenvalues --- 0.02148 0.02292 0.02565 0.03817 0.04138 Eigenvalues --- 0.04183 0.04397 0.05520 0.05881 0.06881 Eigenvalues --- 0.07256 0.07758 0.08170 0.09668 0.13243 Eigenvalues --- 0.13961 0.14874 0.15225 0.15743 0.15877 Eigenvalues --- 0.16323 0.19967 0.20309 0.20909 0.23377 Eigenvalues --- 0.24647 0.24750 0.24881 0.28545 0.30964 Eigenvalues --- 0.30991 0.31045 0.31422 0.31472 0.32987 Eigenvalues --- 0.33287 0.33553 0.33608 0.33681 0.33731 Eigenvalues --- 0.34369 0.35716 0.39283 0.40163 0.42984 Eigenvalues --- 0.43851 0.51239 0.52236 0.60753 0.96983 Eigenvalues --- 1.005741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.19694866D-04 EMin= 4.88127460D-03 Quartic linear search produced a step of -0.43632. Iteration 1 RMS(Cart)= 0.02212506 RMS(Int)= 0.00037359 Iteration 2 RMS(Cart)= 0.00037420 RMS(Int)= 0.00015446 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00015446 Iteration 1 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66235 0.00007 -0.00058 0.00135 0.00074 2.66310 R2 2.81965 0.00029 -0.00077 0.00334 0.00257 2.82222 R3 2.30584 -0.00055 -0.00029 0.00073 0.00045 2.30628 R4 2.66545 0.00002 -0.00066 0.00126 0.00057 2.66602 R5 2.81510 0.00074 -0.00093 0.00342 0.00250 2.81760 R6 2.30587 -0.00035 -0.00022 0.00069 0.00048 2.30635 R7 2.62415 -0.00047 0.00492 -0.00305 0.00184 2.62599 R8 2.06500 -0.00146 -0.00123 -0.00029 -0.00152 2.06348 R9 4.24471 0.01280 0.00000 0.00000 0.00000 4.24471 R10 2.06570 0.00031 0.00153 -0.00126 0.00019 2.06588 R11 4.15740 0.01625 0.00000 0.00000 0.00000 4.15740 R12 4.08448 0.00126 0.01238 0.01900 0.03147 4.11595 R13 4.08862 0.00043 0.00817 0.02116 0.02928 4.11790 R14 2.59873 -0.00055 0.00234 -0.00223 0.00013 2.59887 R15 2.67521 0.00058 -0.00382 0.00250 -0.00128 2.67394 R16 2.08039 -0.00005 0.00194 -0.00220 -0.00025 2.08013 R17 2.81457 0.00018 0.00728 -0.01013 -0.00285 2.81171 R18 2.08258 0.00048 -0.00085 0.00111 0.00026 2.08285 R19 2.87636 0.00025 0.00260 -0.00452 -0.00189 2.87447 R20 2.12392 -0.00128 -0.00605 0.00119 -0.00482 2.11910 R21 2.12910 -0.00037 0.00254 -0.00302 -0.00047 2.12862 R22 2.81232 0.00058 0.00701 -0.00954 -0.00255 2.80977 R23 2.12124 0.00165 -0.00196 0.00047 -0.00147 2.11977 R24 2.12944 -0.00060 0.00217 -0.00277 -0.00059 2.12885 R25 2.59550 0.00019 0.00292 -0.00256 0.00037 2.59586 R26 2.08193 0.00036 -0.00109 0.00130 0.00021 2.08214 R27 2.08048 0.00001 0.00196 -0.00220 -0.00025 2.08024 A1 1.89795 -0.00004 0.00104 0.00071 0.00127 1.89922 A2 2.03065 0.00019 -0.00087 0.00308 0.00168 2.03232 A3 2.35120 0.00009 0.00115 -0.00029 0.00032 2.35152 A4 1.88107 0.00003 0.00055 -0.00074 -0.00017 1.88090 A5 1.89718 0.00005 0.00074 0.00102 0.00130 1.89848 A6 2.02750 0.00018 -0.00058 0.00350 0.00236 2.02986 A7 2.35360 0.00014 0.00194 -0.00034 0.00105 2.35465 A8 1.87499 -0.00017 -0.00045 0.00019 -0.00028 1.87471 A9 2.11089 0.00015 0.00105 -0.00459 -0.00367 2.10722 A10 2.23464 0.00031 0.00042 0.00169 0.00223 2.23686 A11 1.87210 0.00027 -0.00123 0.00054 -0.00065 1.87144 A12 2.10881 0.00021 -0.00153 -0.00433 -0.00594 2.10286 A13 2.22911 -0.00046 -0.00033 0.00231 0.00200 2.23111 A14 1.89141 -0.00077 -0.01277 0.00830 -0.00389 1.88752 A15 1.86718 0.00243 -0.00500 0.00652 0.00174 1.86892 A16 2.07096 -0.00031 -0.00086 -0.00157 -0.00236 2.06860 A17 2.11578 0.00015 0.00127 -0.00072 0.00052 2.11630 A18 2.08344 0.00013 -0.00071 0.00224 0.00151 2.08495 A19 2.11310 -0.00008 -0.00145 0.00025 -0.00123 2.11187 A20 2.10049 0.00006 -0.00104 0.00108 0.00004 2.10053 A21 2.02417 -0.00005 0.00196 -0.00249 -0.00051 2.02366 A22 1.98918 0.00083 -0.00072 0.00052 -0.00021 1.98896 A23 1.91684 0.00024 -0.00246 0.00275 0.00033 1.91717 A24 1.87145 -0.00103 0.00110 -0.00203 -0.00089 1.87055 A25 1.91681 -0.00043 0.00226 -0.00177 0.00055 1.91736 A26 1.90164 0.00062 -0.00168 0.00276 0.00100 1.90264 A27 1.86318 -0.00030 0.00163 -0.00242 -0.00085 1.86232 A28 1.99101 -0.00107 -0.00342 0.00129 -0.00204 1.98896 A29 1.91594 -0.00052 0.00364 -0.00167 0.00204 1.91798 A30 1.90367 0.00036 -0.00423 0.00286 -0.00148 1.90219 A31 1.90940 0.00209 0.00868 0.00021 0.00885 1.91825 A32 1.87297 -0.00009 -0.00139 -0.00130 -0.00260 1.87037 A33 1.86638 -0.00077 -0.00369 -0.00154 -0.00525 1.86112 A34 2.11733 0.00042 -0.00083 0.00000 -0.00089 2.11644 A35 2.02532 -0.00025 0.00165 -0.00207 -0.00038 2.02494 A36 2.10368 -0.00016 -0.00143 0.00088 -0.00054 2.10313 A37 2.07141 0.00012 0.00040 -0.00199 -0.00154 2.06986 A38 2.08275 -0.00009 -0.00120 0.00267 0.00146 2.08421 A39 2.11631 -0.00004 0.00096 -0.00068 0.00025 2.11656 A40 1.76957 0.00062 -0.00684 -0.00845 -0.01498 1.75458 A41 1.75949 0.00410 0.00910 -0.01123 -0.00181 1.75768 D1 0.04657 -0.00238 -0.01858 -0.02978 -0.04840 -0.00183 D2 3.11285 0.00025 0.00338 0.00895 0.01242 3.12527 D3 -0.02244 0.00133 0.00926 0.01817 0.02747 0.00504 D4 2.74681 0.00128 0.00194 0.01531 0.01725 2.76406 D5 -3.06901 -0.00199 -0.01840 -0.03093 -0.04928 -3.11829 D6 -0.29976 -0.00205 -0.02573 -0.03380 -0.05951 -0.35927 D7 -0.05251 0.00251 0.02066 0.02997 0.05066 -0.00184 D8 -3.10371 -0.00093 -0.01285 -0.00836 -0.02137 -3.12508 D9 0.03873 -0.00168 -0.01497 -0.01866 -0.03368 0.00505 D10 -2.75822 -0.00250 -0.01771 -0.01206 -0.02978 -2.78801 D11 3.06580 0.00267 0.02746 0.03022 0.05761 3.12341 D12 0.26885 0.00186 0.02472 0.03682 0.06150 0.33035 D13 -0.00968 0.00021 0.00339 0.00031 0.00371 -0.00597 D14 -2.74527 0.00006 0.01175 0.00534 0.01722 -2.72805 D15 2.75517 0.00105 0.00653 -0.00857 -0.00217 2.75301 D16 0.01958 0.00090 0.01489 -0.00354 0.01135 0.03093 D17 -2.40388 -0.00028 0.01787 -0.01838 -0.00035 -2.40423 D18 1.15936 -0.00117 0.01465 -0.00958 0.00535 1.16471 D19 2.40599 0.00013 0.00470 0.01524 0.01985 2.42584 D20 -1.19030 0.00027 -0.00455 0.01087 0.00615 -1.18415 D21 0.43861 -0.00220 -0.04011 0.01217 -0.02808 0.41053 D22 -0.39429 -0.00392 -0.02564 -0.00311 -0.02874 -0.42303 D23 -0.51488 -0.00017 -0.00903 -0.00159 -0.01057 -0.52545 D24 2.95874 0.00013 -0.00754 0.00297 -0.00450 2.95424 D25 2.80041 0.00005 -0.00706 -0.00146 -0.00852 2.79189 D26 -0.00915 0.00035 -0.00556 0.00310 -0.00245 -0.01160 D27 0.00501 0.00018 0.00281 0.00006 0.00285 0.00786 D28 -2.96808 0.00030 0.00168 0.00006 0.00169 -2.96639 D29 2.97619 -0.00004 0.00108 -0.00036 0.00074 2.97693 D30 0.00310 0.00008 -0.00005 -0.00036 -0.00042 0.00268 D31 0.49606 0.00044 0.00547 0.00207 0.00750 0.50357 D32 2.65506 0.00065 0.00601 0.00225 0.00833 2.66339 D33 -1.60998 -0.00014 0.00727 -0.00031 0.00700 -1.60299 D34 -2.96378 0.00017 0.00351 -0.00168 0.00180 -2.96198 D35 -0.80479 0.00038 0.00406 -0.00150 0.00262 -0.80216 D36 1.21336 -0.00041 0.00532 -0.00406 0.00130 1.21465 D37 -0.01078 -0.00032 0.00302 0.00001 0.00304 -0.00775 D38 2.13912 0.00126 0.01478 -0.00007 0.01476 2.15388 D39 -2.10445 0.00024 0.00994 -0.00122 0.00873 -2.09572 D40 -2.16980 -0.00090 0.00504 -0.00260 0.00233 -2.16746 D41 -0.01990 0.00068 0.01679 -0.00269 0.01406 -0.00584 D42 2.01972 -0.00034 0.01195 -0.00384 0.00803 2.02775 D43 2.07830 -0.00065 0.00277 -0.00028 0.00247 2.08077 D44 -2.05498 0.00092 0.01452 -0.00036 0.01420 -2.04078 D45 -0.01537 -0.00009 0.00968 -0.00151 0.00817 -0.00720 D46 -0.57719 -0.00255 0.00112 0.00413 0.00541 -0.57178 D47 1.62352 -0.00163 0.00005 0.00548 0.00577 1.62929 D48 -2.60056 -0.00129 0.00019 0.00644 0.00677 -2.59380 D49 -0.47705 0.00017 -0.00896 -0.00209 -0.01100 -0.48805 D50 2.95153 0.00014 -0.00647 0.00231 -0.00412 2.94740 D51 -2.63049 0.00001 -0.01800 -0.00098 -0.01903 -2.64952 D52 0.79808 -0.00002 -0.01550 0.00341 -0.01216 0.78593 D53 1.63379 -0.00011 -0.01736 0.00142 -0.01598 1.61781 D54 -1.22083 -0.00014 -0.01486 0.00582 -0.00910 -1.22993 D55 -1.60076 -0.00020 0.00464 -0.00439 -0.00012 -1.60088 D56 0.59644 -0.00046 0.00908 -0.00377 0.00496 0.60140 D57 2.61955 0.00009 0.00984 -0.00603 0.00355 2.62310 D58 0.50187 0.00009 0.00709 0.00126 0.00828 0.51014 D59 -2.81160 -0.00003 0.00802 0.00159 0.00958 -2.80202 D60 -2.93945 0.00011 0.00499 -0.00381 0.00112 -2.93833 D61 0.03027 -0.00001 0.00593 -0.00348 0.00242 0.03269 Item Value Threshold Converged? Maximum Force 0.003178 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.102418 0.001800 NO RMS Displacement 0.022230 0.001200 NO Predicted change in Energy=-6.072143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301886 0.059128 0.631526 2 8 0 2.121766 -1.074565 0.800408 3 6 0 1.306357 -2.218619 0.671569 4 6 0 -0.095351 -1.782031 0.411348 5 6 0 -0.099421 -0.392744 0.381405 6 1 0 -0.933869 -2.455271 0.601039 7 1 0 -0.940796 0.279540 0.569151 8 8 0 1.861496 -3.296721 0.809629 9 8 0 1.849325 1.145377 0.730674 10 6 0 0.810324 -0.415356 -2.151065 11 6 0 -0.317756 0.239058 -1.714580 12 6 0 -1.665991 -0.370765 -1.870174 13 6 0 -1.660672 -1.891834 -1.861574 14 6 0 -0.307957 -2.490055 -1.709719 15 6 0 0.816104 -1.830310 -2.143539 16 1 0 1.747415 0.128805 -2.344509 17 1 0 -0.297864 1.327102 -1.539661 18 1 0 -2.351733 0.012269 -1.069840 19 1 0 -2.339115 -2.271312 -1.052873 20 1 0 -0.278135 -3.572939 -1.508515 21 1 0 1.758558 -2.368128 -2.328799 22 1 0 -2.081742 -2.265360 -2.837414 23 1 0 -2.082468 -0.010796 -2.852919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409249 0.000000 3 C 2.278104 1.410798 0.000000 4 C 2.321770 2.359552 1.491010 0.000000 5 C 1.493455 2.360956 2.322548 1.389616 0.000000 6 H 3.364778 3.359018 2.253795 1.091946 2.235746 7 H 2.254350 3.356541 3.361694 2.233776 1.093218 8 O 3.406847 2.237365 1.220468 2.506424 3.530107 9 O 1.220433 2.237684 3.408047 3.528945 2.507073 10 C 2.865236 3.296305 3.386011 3.042040 2.691013 11 C 2.856541 3.741930 3.790993 2.941740 2.199999 12 C 3.905330 4.687691 4.325492 3.108686 2.743034 13 C 4.335729 4.696905 3.914954 2.761967 3.117007 14 C 3.817245 3.769337 2.889674 2.246202 2.969007 15 C 3.392188 3.307979 2.883741 2.713029 3.046329 16 H 3.010006 3.388029 3.847292 3.826465 3.333680 17 H 2.980102 4.135037 4.476070 3.676161 2.586067 18 H 4.030605 4.969027 4.625040 3.241094 2.709808 19 H 4.639508 4.976576 4.033106 2.723566 3.256133 20 H 4.502016 4.163234 3.016216 2.631850 3.703698 21 H 3.855340 3.405461 3.037935 3.359895 3.833985 22 H 5.374544 5.685176 4.877946 3.838465 4.218659 23 H 4.857993 5.670448 5.364758 4.212048 3.813032 6 7 8 9 10 6 H 0.000000 7 H 2.735006 0.000000 8 O 2.926707 4.549759 0.000000 9 O 4.552762 2.925840 4.442817 0.000000 10 C 3.844156 3.308908 4.262972 3.437998 0.000000 11 C 3.605703 2.367539 4.860298 3.390712 1.375261 12 C 3.314825 2.626616 5.309023 4.628234 2.492594 13 C 2.628720 3.337890 4.638394 5.316435 2.893028 14 C 2.394280 3.642031 3.421162 4.881163 2.397856 15 C 3.314466 3.859643 3.458960 4.264195 1.414986 16 H 4.747945 3.967192 4.657878 3.240456 1.100759 17 H 4.392430 2.440868 5.617983 3.130154 2.153615 18 H 3.300141 2.179098 5.677422 4.709000 3.369053 19 H 2.178068 3.330630 4.708026 5.691909 3.817010 20 H 2.475760 4.426896 3.166718 5.639376 3.401168 21 H 3.980039 4.763903 3.274540 4.659757 2.178085 22 H 3.629964 4.402608 5.469347 6.310124 3.501091 23 H 4.384583 3.619153 6.306061 5.444067 3.004083 11 12 13 14 15 11 C 0.000000 12 C 1.487894 0.000000 13 C 2.523039 1.521103 0.000000 14 C 2.729135 2.522181 1.486865 0.000000 15 C 2.398317 2.892368 2.493533 1.373672 0.000000 16 H 2.161921 3.482227 3.991399 3.389092 2.178500 17 H 1.102195 2.205394 3.510331 3.820957 3.402182 18 H 2.145737 1.121380 2.174860 3.293645 3.818785 19 H 3.290243 2.175582 1.121734 2.145903 3.367408 20 H 3.817768 3.508684 2.205034 1.101821 2.153455 21 H 3.389066 3.990906 3.483718 2.160697 1.100814 22 H 3.262592 2.167462 1.126537 2.113882 3.011352 23 H 2.114816 1.126418 2.167713 3.256151 3.495078 16 17 18 19 20 16 H 0.000000 17 H 2.503370 0.000000 18 H 4.294343 2.483525 0.000000 19 H 4.912089 4.165603 2.283679 0.000000 20 H 4.301703 4.900180 4.164849 2.479815 0.000000 21 H 2.497008 4.301899 4.913834 4.292818 2.504507 22 H 4.542844 4.215705 2.895653 1.803015 2.593981 23 H 3.866002 2.588326 1.803443 2.901029 4.213301 21 22 23 21 H 0.000000 22 H 3.875198 0.000000 23 H 4.537091 2.254617 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 1.477655 -1.133359 -0.238448 2 8 0 2.162589 0.009367 0.220931 3 6 0 1.468661 1.144708 -0.247915 4 6 0 0.291096 0.692901 -1.043102 5 6 0 0.291770 -0.696687 -1.034313 6 1 0 -0.188796 1.362863 -1.759482 7 1 0 -0.167815 -1.372061 -1.760796 8 8 0 1.943502 2.229281 0.048344 9 8 0 1.957971 -2.213481 0.065016 10 6 0 -0.824504 -0.711038 1.414214 11 6 0 -1.316110 -1.366434 0.309622 12 6 0 -2.400813 -0.769791 -0.515766 13 6 0 -2.417808 0.751194 -0.507470 14 6 0 -1.353795 1.362347 0.332253 15 6 0 -0.840048 0.703836 1.422850 16 1 0 -0.278924 -1.251252 2.203000 17 1 0 -1.160625 -2.451093 0.190576 18 1 0 -2.326563 -1.144138 -1.570206 19 1 0 -2.345930 1.139423 -1.557422 20 1 0 -1.211115 2.448757 0.216646 21 1 0 -0.303985 1.245590 2.217160 22 1 0 -3.406877 1.104477 -0.100016 23 1 0 -3.378485 -1.149956 -0.105340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584829 0.8539525 0.6471426 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3472206597 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) = -0.534155011210E-01 A.U. after 15 cycles Convg = 0.3319D-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 0.000551645 0.000130386 -0.000564642 2 8 -0.000907839 -0.000019750 -0.000266211 3 6 0.000465043 -0.000060406 -0.000132493 4 6 0.001639963 0.004377870 0.012512590 5 6 0.001837240 -0.004891768 0.016700559 6 1 0.000054301 0.000443510 -0.000592905 7 1 0.000126858 -0.000559321 -0.000494378 8 8 -0.000641039 0.001220328 -0.000246471 9 8 -0.000570527 -0.001177418 -0.000040447 10 6 0.000500369 0.000529622 -0.000496610 11 6 -0.000375067 0.005427676 -0.015445825 12 6 -0.000313790 0.000141676 0.000223027 13 6 -0.000317431 -0.000140267 0.000155151 14 6 -0.000003360 -0.004832901 -0.011717240 15 6 0.000349588 -0.000650156 -0.000552739 16 1 0.000139681 -0.000039274 0.000279960 17 1 0.000032542 0.000459198 0.000027324 18 1 -0.001266236 0.000316503 0.000035221 19 1 -0.001018037 -0.000267333 -0.000016398 20 1 0.000032436 -0.000427577 -0.000022499 21 1 0.000129220 0.000050161 0.000305829 22 1 -0.000224767 -0.000187480 0.000167027 23 1 -0.000220795 0.000156723 0.000182172 ------------------------------------------------------------------- Cartesian Forces: Max 0.016700559 RMS 0.003662606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014529087 RMS 0.001773866 Search for a local minimum. Step number 9 out of a maximum of 138 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 5 6 7 8 9 DE= -5.73D-04 DEPred=-6.07D-04 R= 9.44D-01 SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.4000D+00 5.1185D-01 Trust test= 9.44D-01 RLast= 1.71D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 0 1 1 1 0 0 Eigenvalues --- 0.00490 0.00914 0.00983 0.01202 0.01543 Eigenvalues --- 0.01607 0.01800 0.01869 0.01934 0.02146 Eigenvalues --- 0.02283 0.02317 0.02548 0.03823 0.04172 Eigenvalues --- 0.04240 0.04493 0.05506 0.05623 0.06644 Eigenvalues --- 0.07246 0.07805 0.08247 0.10245 0.13170 Eigenvalues --- 0.13975 0.14842 0.15205 0.15738 0.15899 Eigenvalues --- 0.16332 0.20043 0.20493 0.20857 0.23384 Eigenvalues --- 0.24629 0.24811 0.25008 0.28487 0.30986 Eigenvalues --- 0.31006 0.31045 0.31225 0.31396 0.32990 Eigenvalues --- 0.33292 0.33461 0.33554 0.33657 0.33681 Eigenvalues --- 0.34375 0.35810 0.39212 0.41577 0.42992 Eigenvalues --- 0.46047 0.50828 0.52178 0.62241 0.96984 Eigenvalues --- 1.020691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.33830571D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95097 0.04903 Iteration 1 RMS(Cart)= 0.00669356 RMS(Int)= 0.00002101 Iteration 2 RMS(Cart)= 0.00002289 RMS(Int)= 0.00001011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001011 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66310 -0.00092 -0.00004 -0.00135 -0.00139 2.66170 R2 2.82222 -0.00064 -0.00013 -0.00120 -0.00132 2.82090 R3 2.30628 -0.00131 -0.00002 -0.00103 -0.00105 2.30523 R4 2.66602 -0.00094 -0.00003 -0.00137 -0.00141 2.66462 R5 2.81760 -0.00079 -0.00012 -0.00133 -0.00146 2.81614 R6 2.30635 -0.00140 -0.00002 -0.00110 -0.00112 2.30523 R7 2.62599 -0.00101 -0.00009 -0.00200 -0.00209 2.62391 R8 2.06348 -0.00039 0.00007 -0.00098 -0.00090 2.06258 R9 4.24471 0.01210 0.00000 0.00000 0.00000 4.24471 R10 2.06588 -0.00032 -0.00001 -0.00140 -0.00141 2.06447 R11 4.15740 0.01453 0.00000 0.00000 0.00000 4.15740 R12 4.11595 0.00021 -0.00154 -0.00777 -0.00932 4.10664 R13 4.11790 0.00089 -0.00144 -0.00735 -0.00879 4.10911 R14 2.59887 0.00077 -0.00001 0.00080 0.00080 2.59966 R15 2.67394 0.00108 0.00006 0.00285 0.00291 2.67685 R16 2.08013 0.00005 0.00001 -0.00006 -0.00005 2.08008 R17 2.81171 0.00182 0.00014 0.00284 0.00298 2.81470 R18 2.08285 0.00046 -0.00001 0.00131 0.00130 2.08415 R19 2.87447 0.00122 0.00009 0.00258 0.00267 2.87713 R20 2.11910 0.00149 0.00024 0.00173 0.00197 2.12107 R21 2.12862 -0.00003 0.00002 -0.00077 -0.00074 2.12788 R22 2.80977 0.00186 0.00013 0.00272 0.00284 2.81261 R23 2.11977 0.00098 0.00007 0.00130 0.00137 2.12114 R24 2.12885 0.00000 0.00003 -0.00070 -0.00067 2.12818 R25 2.59586 0.00080 -0.00002 0.00055 0.00053 2.59639 R26 2.08214 0.00042 -0.00001 0.00121 0.00120 2.08334 R27 2.08024 0.00003 0.00001 -0.00009 -0.00008 2.08016 A1 1.89922 0.00008 -0.00006 -0.00013 -0.00015 1.89907 A2 2.03232 -0.00008 -0.00008 0.00001 -0.00005 2.03228 A3 2.35152 -0.00001 -0.00002 0.00011 0.00013 2.35164 A4 1.88090 -0.00011 0.00001 -0.00022 -0.00022 1.88068 A5 1.89848 0.00011 -0.00006 0.00028 0.00026 1.89873 A6 2.02986 -0.00002 -0.00012 0.00012 0.00005 2.02990 A7 2.35465 -0.00008 -0.00005 -0.00020 -0.00021 2.35444 A8 1.87471 0.00000 0.00001 -0.00023 -0.00021 1.87450 A9 2.10722 0.00033 0.00018 0.00327 0.00343 2.11065 A10 2.23686 -0.00023 -0.00011 -0.00115 -0.00126 2.23561 A11 1.87144 -0.00009 0.00003 0.00032 0.00034 1.87178 A12 2.10286 0.00036 0.00029 0.00412 0.00440 2.10726 A13 2.23111 -0.00001 -0.00010 -0.00067 -0.00079 2.23032 A14 1.88752 0.00074 0.00019 0.00086 0.00106 1.88858 A15 1.86892 0.00045 -0.00009 0.00030 0.00023 1.86915 A16 2.06860 0.00002 0.00012 0.00020 0.00031 2.06891 A17 2.11630 0.00001 -0.00003 -0.00049 -0.00052 2.11578 A18 2.08495 -0.00007 -0.00007 -0.00061 -0.00069 2.08426 A19 2.11187 -0.00001 0.00006 -0.00041 -0.00034 2.11153 A20 2.10053 0.00004 0.00000 0.00013 0.00012 2.10065 A21 2.02366 0.00003 0.00002 -0.00008 -0.00006 2.02360 A22 1.98896 0.00002 0.00001 -0.00031 -0.00030 1.98867 A23 1.91717 0.00130 -0.00002 0.00520 0.00518 1.92235 A24 1.87055 -0.00069 0.00004 -0.00108 -0.00103 1.86953 A25 1.91736 -0.00088 -0.00003 0.00035 0.00032 1.91768 A26 1.90264 0.00046 -0.00005 0.00006 0.00000 1.90264 A27 1.86232 -0.00022 0.00004 -0.00465 -0.00461 1.85772 A28 1.98896 -0.00013 0.00010 0.00009 0.00019 1.98915 A29 1.91798 -0.00040 -0.00010 0.00030 0.00019 1.91817 A30 1.90219 0.00039 0.00007 0.00034 0.00041 1.90260 A31 1.91825 0.00095 -0.00043 0.00399 0.00356 1.92181 A32 1.87037 -0.00037 0.00013 -0.00084 -0.00071 1.86966 A33 1.86112 -0.00047 0.00026 -0.00427 -0.00401 1.85711 A34 2.11644 -0.00009 0.00004 -0.00051 -0.00047 2.11598 A35 2.02494 0.00010 0.00002 0.00001 0.00002 2.02497 A36 2.10313 -0.00002 0.00003 0.00003 0.00005 2.10319 A37 2.06986 0.00024 0.00008 0.00014 0.00022 2.07008 A38 2.08421 -0.00017 -0.00007 -0.00056 -0.00064 2.08357 A39 2.11656 -0.00009 -0.00001 -0.00054 -0.00056 2.11601 A40 1.75458 0.00220 0.00073 -0.00230 -0.00157 1.75301 A41 1.75768 0.00184 0.00009 -0.00309 -0.00301 1.75467 D1 -0.00183 0.00008 0.00237 -0.00238 -0.00001 -0.00184 D2 3.12527 0.00014 -0.00061 -0.00284 -0.00344 3.12183 D3 0.00504 -0.00011 -0.00135 -0.00091 -0.00226 0.00278 D4 2.76406 0.00048 -0.00085 0.00756 0.00673 2.77079 D5 -3.11829 -0.00019 0.00242 -0.00033 0.00208 -3.11621 D6 -0.35927 0.00040 0.00292 0.00813 0.01106 -0.34821 D7 -0.00184 -0.00002 -0.00248 0.00462 0.00214 0.00029 D8 -3.12508 -0.00015 0.00105 -0.00426 -0.00321 -3.12830 D9 0.00505 -0.00005 0.00165 -0.00524 -0.00359 0.00147 D10 -2.78801 -0.00024 0.00146 -0.00978 -0.00832 -2.79633 D11 3.12341 0.00011 -0.00282 0.00601 0.00319 3.12660 D12 0.33035 -0.00008 -0.00302 0.00148 -0.00154 0.32881 D13 -0.00597 0.00010 -0.00018 0.00364 0.00346 -0.00251 D14 -2.72805 -0.00066 -0.00084 -0.00706 -0.00789 -2.73594 D15 2.75301 0.00046 0.00011 0.00981 0.00990 2.76291 D16 0.03093 -0.00029 -0.00056 -0.00089 -0.00145 0.02948 D17 -2.40423 0.00018 0.00002 0.00762 0.00764 -2.39658 D18 1.16471 -0.00015 -0.00026 0.00156 0.00130 1.16601 D19 2.42584 -0.00041 -0.00097 -0.01294 -0.01393 2.41191 D20 -1.18415 0.00032 -0.00030 -0.00198 -0.00229 -1.18644 D21 0.41053 0.00099 0.00138 -0.00017 0.00120 0.41174 D22 -0.42303 -0.00048 0.00141 0.00397 0.00538 -0.41766 D23 -0.52545 0.00002 0.00052 -0.00078 -0.00026 -0.52572 D24 2.95424 -0.00020 0.00022 0.00050 0.00072 2.95495 D25 2.79189 0.00029 0.00042 0.00514 0.00556 2.79745 D26 -0.01160 0.00006 0.00012 0.00642 0.00654 -0.00507 D27 0.00786 0.00009 -0.00014 -0.00015 -0.00029 0.00757 D28 -2.96639 0.00023 -0.00008 0.00619 0.00611 -2.96028 D29 2.97693 -0.00017 -0.00004 -0.00595 -0.00599 2.97094 D30 0.00268 -0.00003 0.00002 0.00039 0.00041 0.00309 D31 0.50357 -0.00022 -0.00037 0.00065 0.00028 0.50385 D32 2.66339 -0.00036 -0.00041 0.00492 0.00452 2.66791 D33 -1.60299 -0.00032 -0.00034 0.00152 0.00118 -1.60181 D34 -2.96198 0.00000 -0.00009 -0.00053 -0.00062 -2.96261 D35 -0.80216 -0.00014 -0.00013 0.00374 0.00362 -0.79855 D36 1.21465 -0.00010 -0.00006 0.00034 0.00028 1.21493 D37 -0.00775 0.00024 -0.00015 0.00010 -0.00005 -0.00780 D38 2.15388 0.00107 -0.00072 0.00565 0.00493 2.15881 D39 -2.09572 0.00052 -0.00043 0.00087 0.00044 -2.09528 D40 -2.16746 -0.00081 -0.00011 -0.00680 -0.00691 -2.17438 D41 -0.00584 0.00003 -0.00069 -0.00125 -0.00193 -0.00777 D42 2.02775 -0.00053 -0.00039 -0.00603 -0.00642 2.02133 D43 2.08077 -0.00031 -0.00012 -0.00143 -0.00155 2.07922 D44 -2.04078 0.00053 -0.00070 0.00412 0.00343 -2.03735 D45 -0.00720 -0.00003 -0.00040 -0.00066 -0.00106 -0.00826 D46 -0.57178 -0.00129 -0.00027 -0.00392 -0.00419 -0.57596 D47 1.62929 -0.00097 -0.00028 -0.00037 -0.00064 1.62865 D48 -2.59380 -0.00102 -0.00033 -0.00276 -0.00308 -2.59688 D49 -0.48805 -0.00007 0.00054 -0.00089 -0.00035 -0.48840 D50 2.94740 -0.00003 0.00020 0.00086 0.00106 2.94847 D51 -2.64952 -0.00018 0.00093 -0.00445 -0.00352 -2.65304 D52 0.78593 -0.00014 0.00060 -0.00270 -0.00210 0.78382 D53 1.61781 0.00008 0.00078 -0.00100 -0.00021 1.61759 D54 -1.22993 0.00012 0.00045 0.00075 0.00120 -1.22873 D55 -1.60088 0.00062 0.00001 0.00040 0.00040 -1.60048 D56 0.60140 0.00084 -0.00024 0.00357 0.00333 0.60473 D57 2.62310 0.00063 -0.00017 0.00227 0.00209 2.62519 D58 0.51014 -0.00002 -0.00041 0.00100 0.00060 0.51074 D59 -2.80202 -0.00018 -0.00047 -0.00546 -0.00593 -2.80795 D60 -2.93833 -0.00004 -0.00005 -0.00084 -0.00089 -2.93922 D61 0.03269 -0.00020 -0.00012 -0.00730 -0.00742 0.02527 Item Value Threshold Converged? Maximum Force 0.001965 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.030306 0.001800 NO RMS Displacement 0.006701 0.001200 NO Predicted change in Energy=-4.709495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294995 0.060885 0.624348 2 8 0 2.117261 -1.071221 0.785977 3 6 0 1.302377 -2.215484 0.663993 4 6 0 -0.100823 -1.780929 0.412992 5 6 0 -0.107119 -0.392688 0.386287 6 1 0 -0.938842 -2.454588 0.600632 7 1 0 -0.949937 0.276628 0.573821 8 8 0 1.860095 -3.292631 0.793592 9 8 0 1.841022 1.147299 0.722609 10 6 0 0.815497 -0.417150 -2.150397 11 6 0 -0.311048 0.238972 -1.711192 12 6 0 -1.661779 -0.369612 -1.865077 13 6 0 -1.658032 -1.892101 -1.857178 14 6 0 -0.304437 -2.492667 -1.707714 15 6 0 0.819538 -1.833655 -2.143745 16 1 0 1.754299 0.125322 -2.340097 17 1 0 -0.289443 1.327681 -1.536270 18 1 0 -2.351886 0.014421 -1.067519 19 1 0 -2.339930 -2.271717 -1.050441 20 1 0 -0.275541 -3.576496 -1.507999 21 1 0 1.762396 -2.371865 -2.325541 22 1 0 -2.080445 -2.265055 -2.832249 23 1 0 -2.077852 -0.008877 -2.847262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408513 0.000000 3 C 2.276726 1.410054 0.000000 4 C 2.320615 2.358537 1.490238 0.000000 5 C 1.492757 2.359666 2.320858 1.388511 0.000000 6 H 3.364253 3.359735 2.254828 1.091468 2.233638 7 H 2.255841 3.356994 3.360308 2.231681 1.092473 8 O 3.405004 2.236259 1.219873 2.505054 3.527817 9 O 1.219875 2.236550 3.406154 3.527200 2.505978 10 C 2.856159 3.277909 3.375181 3.044749 2.699367 11 C 2.840042 3.721444 3.777433 2.938767 2.200000 12 C 3.889097 4.669206 4.311573 3.101290 2.736081 13 C 4.323482 4.681126 3.901910 2.755165 3.112347 14 C 3.810161 3.755479 2.878138 2.246202 2.972151 15 C 3.387872 3.293730 2.874425 2.717857 3.055509 16 H 3.000507 3.366867 3.835122 3.828154 3.341613 17 H 2.963694 4.115797 4.464198 3.674051 2.586336 18 H 4.020487 4.958562 4.617819 3.237666 2.705230 19 H 4.632346 4.967914 4.026021 2.719580 3.252750 20 H 4.499337 4.155024 3.009938 2.635298 3.708546 21 H 3.852088 3.391039 3.028760 3.364573 3.842686 22 H 5.362057 5.668997 4.865146 3.832084 4.214112 23 H 4.840768 5.650484 5.350138 4.204529 3.806171 6 7 8 9 10 6 H 0.000000 7 H 2.731370 0.000000 8 O 2.928071 4.547987 0.000000 9 O 4.551496 2.927398 4.440538 0.000000 10 C 3.846689 3.319556 4.245779 3.428318 0.000000 11 C 3.604708 2.372948 4.843555 3.373403 1.375683 12 C 3.309000 2.621559 5.293029 4.611589 2.494106 13 C 2.621918 3.333848 4.622259 5.304397 2.894789 14 C 2.394239 3.645692 3.403185 4.874302 2.399582 15 C 3.317991 3.869044 3.440830 4.259753 1.416526 16 H 4.749403 3.978279 4.638276 3.229880 1.100732 17 H 4.392451 2.448152 5.603218 3.110298 2.154642 18 H 3.297791 2.174446 5.669313 4.697707 3.375085 19 H 2.173139 3.326315 4.699248 5.684518 3.821785 20 H 2.478905 4.431180 3.152592 5.636461 3.403602 21 H 3.983217 4.772585 3.253666 4.656384 2.179037 22 H 3.622685 4.397672 5.452567 6.297545 3.502307 23 H 4.377992 3.613518 6.288583 5.425707 3.003961 11 12 13 14 15 11 C 0.000000 12 C 1.489473 0.000000 13 C 2.525302 1.522514 0.000000 14 C 2.731650 2.524778 1.488368 0.000000 15 C 2.400232 2.894480 2.494773 1.373951 0.000000 16 H 2.161966 3.484278 3.993395 3.390010 2.179432 17 H 1.102883 2.207311 3.513262 3.824223 3.404837 18 H 2.151687 1.122421 2.177113 3.299604 3.825125 19 H 3.294923 2.177504 1.122461 2.150362 3.371862 20 H 3.821041 3.511875 2.206897 1.102455 2.154268 21 H 3.390143 3.993247 3.485522 2.160580 1.100773 22 H 3.264611 2.168734 1.126184 2.114377 3.011652 23 H 2.115108 1.126025 2.168650 3.257727 3.495658 16 17 18 19 20 16 H 0.000000 17 H 2.503734 0.000000 18 H 4.300292 2.489589 0.000000 19 H 4.916474 4.170874 2.286233 0.000000 20 H 4.303034 4.904279 4.171321 2.484655 0.000000 21 H 2.497243 4.303445 4.919787 4.297091 2.504536 22 H 4.545478 4.218412 2.895507 1.800615 2.594455 23 H 3.867894 2.589111 1.800867 2.901326 4.215431 21 22 23 21 H 0.000000 22 H 3.877575 0.000000 23 H 4.539098 2.256229 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 1.473287 -1.130632 -0.238779 2 8 0 2.152177 0.013907 0.222791 3 6 0 1.458895 1.146007 -0.252566 4 6 0 0.286540 0.690331 -1.051786 5 6 0 0.292270 -0.698139 -1.042815 6 1 0 -0.197937 1.357065 -1.767363 7 1 0 -0.167820 -1.374139 -1.767272 8 8 0 1.926847 2.231867 0.047468 9 8 0 1.955981 -2.208535 0.066552 10 6 0 -0.812953 -0.706935 1.419905 11 6 0 -1.301585 -1.368751 0.317298 12 6 0 -2.390343 -0.779194 -0.510687 13 6 0 -2.413787 0.743136 -0.507380 14 6 0 -1.351175 1.362416 0.330825 15 6 0 -0.834852 0.709416 1.423868 16 1 0 -0.260340 -1.241339 2.207714 17 1 0 -1.141650 -2.453899 0.202302 18 1 0 -2.321991 -1.157484 -1.565226 19 1 0 -2.349021 1.128582 -1.559594 20 1 0 -1.213883 2.449837 0.212200 21 1 0 -0.296278 1.255639 2.213348 22 1 0 -3.403596 1.093903 -0.100525 23 1 0 -3.365314 -1.161999 -0.097378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564057 0.8590815 0.6507511 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6895577740 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) = -0.534591869174E-01 A.U. after 13 cycles Convg = 0.6486D-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 -0.000029311 0.000146935 0.000267069 2 8 0.000005020 -0.000043532 -0.000034837 3 6 0.000220670 -0.000141428 -0.000643812 4 6 0.001280305 0.003774407 0.012817202 5 6 0.001825903 -0.004478413 0.015809448 6 1 -0.000064124 0.000093120 -0.000336031 7 1 -0.000048293 -0.000085330 -0.000377562 8 8 0.000028027 -0.000174020 0.000182394 9 8 0.000079099 0.000154482 -0.000119036 10 6 -0.000331879 -0.000460914 0.000272857 11 6 -0.001355568 0.004796441 -0.015860220 12 6 0.000226098 -0.000292993 0.000257880 13 6 0.000229861 0.000262468 0.000276702 14 6 -0.000958369 -0.004086153 -0.012269100 15 6 -0.000313363 0.000509859 0.000268628 16 1 0.000082319 -0.000065784 0.000059562 17 1 0.000012548 -0.000093302 -0.000000853 18 1 -0.000306991 0.000049318 -0.000179280 19 1 -0.000321180 -0.000049028 -0.000134683 20 1 0.000002911 0.000106916 0.000012461 21 1 0.000094203 0.000074167 0.000066595 22 1 -0.000172345 -0.000077743 -0.000154142 23 1 -0.000185544 0.000080528 -0.000181242 ------------------------------------------------------------------- Cartesian Forces: Max 0.015860220 RMS 0.003612912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014825424 RMS 0.001750088 Search for a local minimum. Step number 10 out of a maximum of 138 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 5 6 7 8 9 10 DE= -4.37D-05 DEPred=-4.71D-05 R= 9.28D-01 SS= 1.41D+00 RLast= 3.98D-02 DXNew= 2.4000D+00 1.1940D-01 Trust test= 9.28D-01 RLast= 3.98D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 1 1 0 0 Eigenvalues --- 0.00490 0.00949 0.01008 0.01194 0.01567 Eigenvalues --- 0.01607 0.01791 0.01867 0.01885 0.02149 Eigenvalues --- 0.02291 0.02405 0.02516 0.03818 0.04140 Eigenvalues --- 0.04238 0.04335 0.04850 0.05508 0.06453 Eigenvalues --- 0.07248 0.07811 0.08133 0.11249 0.13238 Eigenvalues --- 0.13976 0.14831 0.15198 0.15723 0.15889 Eigenvalues --- 0.16338 0.20048 0.20438 0.21040 0.23516 Eigenvalues --- 0.24502 0.24830 0.25010 0.28508 0.30989 Eigenvalues --- 0.31044 0.31077 0.31428 0.31550 0.33031 Eigenvalues --- 0.33288 0.33553 0.33655 0.33681 0.33781 Eigenvalues --- 0.34879 0.36263 0.39429 0.41130 0.42995 Eigenvalues --- 0.46542 0.50761 0.52211 0.65283 0.96988 Eigenvalues --- 1.038741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.98025115D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93597 0.06973 -0.00570 Iteration 1 RMS(Cart)= 0.00379403 RMS(Int)= 0.00000945 Iteration 2 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000564 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66170 0.00027 0.00009 -0.00007 0.00002 2.66173 R2 2.82090 0.00011 0.00010 0.00003 0.00013 2.82103 R3 2.30523 0.00016 0.00007 -0.00023 -0.00016 2.30507 R4 2.66462 0.00019 0.00009 -0.00028 -0.00018 2.66443 R5 2.81614 0.00013 0.00011 -0.00006 0.00005 2.81619 R6 2.30523 0.00019 0.00007 -0.00025 -0.00017 2.30506 R7 2.62391 0.00003 0.00014 0.00006 0.00020 2.62411 R8 2.06258 0.00001 0.00005 0.00010 0.00015 2.06273 R9 4.24471 0.01218 0.00000 0.00000 0.00000 4.24471 R10 2.06447 0.00035 0.00009 0.00003 0.00012 2.06460 R11 4.15740 0.01483 0.00000 0.00000 0.00000 4.15740 R12 4.10664 0.00074 0.00078 0.00147 0.00225 4.10888 R13 4.10911 0.00122 0.00073 0.00278 0.00351 4.11261 R14 2.59966 -0.00041 -0.00005 -0.00017 -0.00022 2.59944 R15 2.67685 -0.00053 -0.00019 -0.00031 -0.00050 2.67634 R16 2.08008 0.00003 0.00000 0.00001 0.00001 2.08009 R17 2.81470 -0.00020 -0.00021 0.00107 0.00087 2.81556 R18 2.08415 -0.00009 -0.00008 0.00051 0.00043 2.08458 R19 2.87713 -0.00006 -0.00018 0.00035 0.00016 2.87730 R20 2.12107 0.00047 -0.00015 0.00070 0.00055 2.12162 R21 2.12788 0.00025 0.00004 0.00042 0.00046 2.12834 R22 2.81261 -0.00003 -0.00020 0.00107 0.00087 2.81348 R23 2.12114 0.00048 -0.00010 0.00059 0.00049 2.12164 R24 2.12818 0.00022 0.00004 0.00039 0.00043 2.12861 R25 2.59639 -0.00016 -0.00003 -0.00022 -0.00025 2.59614 R26 2.08334 -0.00010 -0.00008 0.00046 0.00038 2.08372 R27 2.08016 0.00003 0.00000 0.00000 0.00000 2.08016 A1 1.89907 -0.00015 0.00002 -0.00024 -0.00025 1.89883 A2 2.03228 0.00010 0.00001 0.00040 0.00038 2.03266 A3 2.35164 0.00005 -0.00001 0.00006 0.00003 2.35167 A4 1.88068 0.00016 0.00001 0.00052 0.00054 1.88122 A5 1.89873 -0.00020 -0.00001 -0.00047 -0.00049 1.89825 A6 2.02990 0.00014 0.00001 0.00052 0.00051 2.03042 A7 2.35444 0.00006 0.00002 -0.00016 -0.00016 2.35429 A8 1.87450 0.00015 0.00001 0.00035 0.00035 1.87485 A9 2.11065 0.00036 -0.00024 0.00320 0.00294 2.11360 A10 2.23561 -0.00039 0.00009 -0.00010 -0.00003 2.23558 A11 1.87178 0.00004 -0.00003 -0.00018 -0.00021 1.87158 A12 2.10726 0.00034 -0.00032 0.00231 0.00199 2.10925 A13 2.23032 -0.00023 0.00006 -0.00082 -0.00076 2.22956 A14 1.88858 0.00096 -0.00009 0.00548 0.00539 1.89398 A15 1.86915 0.00109 0.00000 0.00556 0.00555 1.87471 A16 2.06891 0.00001 -0.00003 -0.00007 -0.00011 2.06881 A17 2.11578 0.00007 0.00004 0.00026 0.00030 2.11607 A18 2.08426 -0.00009 0.00005 -0.00070 -0.00065 2.08361 A19 2.11153 0.00000 0.00001 0.00131 0.00132 2.11285 A20 2.10065 0.00005 -0.00001 -0.00030 -0.00030 2.10035 A21 2.02360 0.00002 0.00000 -0.00045 -0.00045 2.02315 A22 1.98867 0.00017 0.00002 -0.00042 -0.00041 1.98826 A23 1.92235 0.00055 -0.00033 0.00103 0.00070 1.92305 A24 1.86953 -0.00053 0.00006 0.00090 0.00096 1.87048 A25 1.91768 -0.00051 -0.00002 -0.00032 -0.00034 1.91734 A26 1.90264 0.00028 0.00001 0.00104 0.00105 1.90369 A27 1.85772 0.00003 0.00029 -0.00233 -0.00205 1.85567 A28 1.98915 -0.00024 -0.00002 -0.00034 -0.00037 1.98879 A29 1.91817 -0.00012 0.00000 -0.00048 -0.00048 1.91768 A30 1.90260 0.00019 -0.00003 0.00105 0.00102 1.90361 A31 1.92181 0.00052 -0.00018 0.00125 0.00107 1.92288 A32 1.86966 -0.00012 0.00003 0.00083 0.00086 1.87052 A33 1.85711 -0.00024 0.00023 -0.00243 -0.00220 1.85491 A34 2.11598 -0.00004 0.00002 0.00128 0.00131 2.11729 A35 2.02497 0.00004 0.00000 -0.00049 -0.00049 2.02448 A36 2.10319 0.00002 -0.00001 -0.00029 -0.00030 2.10289 A37 2.07008 0.00021 -0.00002 -0.00004 -0.00006 2.07002 A38 2.08357 -0.00020 0.00005 -0.00075 -0.00070 2.08288 A39 2.11601 0.00000 0.00004 0.00026 0.00030 2.11631 A40 1.75301 0.00230 0.00002 -0.00404 -0.00402 1.74899 A41 1.75467 0.00238 0.00018 -0.00361 -0.00343 1.75124 D1 -0.00184 0.00001 -0.00028 -0.00398 -0.00426 -0.00610 D2 3.12183 0.00020 0.00029 0.00624 0.00654 3.12836 D3 0.00278 0.00007 0.00030 0.00686 0.00716 0.00994 D4 2.77079 0.00035 -0.00033 0.00974 0.00940 2.78019 D5 -3.11621 -0.00017 -0.00041 -0.00604 -0.00645 -3.12267 D6 -0.34821 0.00011 -0.00105 -0.00316 -0.00421 -0.35241 D7 0.00029 -0.00009 0.00015 -0.00015 0.00000 0.00029 D8 -3.12830 0.00003 0.00008 0.00660 0.00668 -3.12161 D9 0.00147 0.00013 0.00004 0.00450 0.00454 0.00601 D10 -2.79633 -0.00009 0.00036 -0.00447 -0.00411 -2.80044 D11 3.12660 -0.00002 0.00012 -0.00404 -0.00391 3.12270 D12 0.32881 -0.00024 0.00045 -0.01300 -0.01256 0.31625 D13 -0.00251 -0.00012 -0.00020 -0.00672 -0.00692 -0.00943 D14 -2.73594 -0.00060 0.00060 -0.01076 -0.01016 -2.74609 D15 2.76291 0.00032 -0.00065 0.00396 0.00331 2.76621 D16 0.02948 -0.00015 0.00016 -0.00008 0.00007 0.02955 D17 -2.39658 -0.00035 -0.00049 0.00691 0.00642 -2.39017 D18 1.16601 -0.00078 -0.00005 -0.00440 -0.00445 1.16156 D19 2.41191 0.00036 0.00101 0.00156 0.00257 2.41447 D20 -1.18644 0.00080 0.00018 0.00545 0.00563 -1.18081 D21 0.41174 0.00035 -0.00024 0.00148 0.00124 0.41298 D22 -0.41766 -0.00069 -0.00051 -0.00261 -0.00312 -0.42078 D23 -0.52572 0.00010 -0.00004 0.00161 0.00157 -0.52415 D24 2.95495 -0.00013 -0.00007 -0.00026 -0.00033 2.95462 D25 2.79745 0.00019 -0.00040 0.00490 0.00450 2.80195 D26 -0.00507 -0.00004 -0.00043 0.00303 0.00260 -0.00246 D27 0.00757 0.00009 0.00003 0.00017 0.00020 0.00777 D28 -2.96028 0.00005 -0.00038 0.00346 0.00308 -2.95720 D29 2.97094 0.00002 0.00039 -0.00296 -0.00258 2.96837 D30 0.00309 -0.00002 -0.00003 0.00033 0.00030 0.00339 D31 0.50385 -0.00021 0.00002 -0.00172 -0.00170 0.50215 D32 2.66791 -0.00033 -0.00024 -0.00166 -0.00190 2.66601 D33 -1.60181 -0.00030 -0.00004 -0.00339 -0.00343 -1.60524 D34 -2.96261 0.00002 0.00005 0.00008 0.00013 -2.96248 D35 -0.79855 -0.00010 -0.00022 0.00014 -0.00007 -0.79862 D36 1.21493 -0.00008 -0.00001 -0.00159 -0.00160 1.21332 D37 -0.00780 0.00015 0.00002 0.00007 0.00009 -0.00771 D38 2.15881 0.00057 -0.00023 0.00109 0.00085 2.15966 D39 -2.09528 0.00032 0.00002 -0.00150 -0.00148 -2.09676 D40 -2.17438 -0.00030 0.00046 -0.00073 -0.00027 -2.17465 D41 -0.00777 0.00012 0.00020 0.00029 0.00049 -0.00728 D42 2.02133 -0.00013 0.00046 -0.00230 -0.00184 2.01948 D43 2.07922 -0.00021 0.00011 0.00167 0.00178 2.08101 D44 -2.03735 0.00021 -0.00014 0.00268 0.00254 -2.03481 D45 -0.00826 -0.00003 0.00011 0.00009 0.00021 -0.00805 D46 -0.57596 -0.00130 0.00030 0.00146 0.00176 -0.57421 D47 1.62865 -0.00106 0.00007 0.00143 0.00149 1.63014 D48 -2.59688 -0.00098 0.00024 0.00117 0.00140 -2.59548 D49 -0.48840 0.00007 -0.00004 0.00172 0.00168 -0.48672 D50 2.94847 -0.00001 -0.00009 -0.00007 -0.00016 2.94831 D51 -2.65304 -0.00001 0.00012 0.00164 0.00176 -2.65129 D52 0.78382 -0.00009 0.00007 -0.00015 -0.00009 0.78374 D53 1.61759 0.00008 -0.00008 0.00341 0.00333 1.62093 D54 -1.22873 0.00000 -0.00013 0.00162 0.00149 -1.22724 D55 -1.60048 0.00049 -0.00003 -0.00116 -0.00118 -1.60166 D56 0.60473 0.00047 -0.00018 -0.00105 -0.00123 0.60349 D57 2.62519 0.00046 -0.00011 -0.00078 -0.00089 2.62430 D58 0.51074 -0.00011 0.00001 -0.00186 -0.00185 0.50889 D59 -2.80795 -0.00010 0.00043 -0.00533 -0.00489 -2.81284 D60 -2.93922 -0.00003 0.00006 -0.00001 0.00006 -2.93917 D61 0.02527 -0.00001 0.00049 -0.00347 -0.00298 0.02229 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.020697 0.001800 NO RMS Displacement 0.003791 0.001200 NO Predicted change in Energy=-1.488120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297567 0.060569 0.626614 2 8 0 2.119845 -1.072521 0.781235 3 6 0 1.304608 -2.216304 0.658243 4 6 0 -0.099315 -1.780231 0.413858 5 6 0 -0.104555 -0.391899 0.386095 6 1 0 -0.938838 -2.453229 0.597583 7 1 0 -0.948437 0.277498 0.568883 8 8 0 1.860911 -3.293921 0.789162 9 8 0 1.845337 1.146468 0.719666 10 6 0 0.815219 -0.416709 -2.146355 11 6 0 -0.313038 0.238918 -1.711190 12 6 0 -1.663954 -0.369981 -1.866636 13 6 0 -1.659516 -1.892552 -1.858165 14 6 0 -0.305211 -2.492124 -1.706575 15 6 0 0.819899 -1.832942 -2.138985 16 1 0 1.755242 0.125506 -2.330689 17 1 0 -0.292211 1.327903 -1.536452 18 1 0 -2.355799 0.013768 -1.070038 19 1 0 -2.343225 -2.271765 -1.052408 20 1 0 -0.276231 -3.576032 -1.506193 21 1 0 1.764523 -2.370113 -2.314589 22 1 0 -2.081905 -2.267221 -2.832851 23 1 0 -2.080552 -0.008612 -2.848644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408525 0.000000 3 C 2.277104 1.409957 0.000000 4 C 2.320580 2.358070 1.490263 0.000000 5 C 1.492824 2.359521 2.321262 1.388620 0.000000 6 H 3.364748 3.360897 2.256737 1.091549 2.233794 7 H 2.257194 3.358869 3.362030 2.231432 1.092538 8 O 3.405345 2.236454 1.219783 2.504914 3.528066 9 O 1.219790 2.236752 3.406523 3.527146 2.505978 10 C 2.854787 3.271532 3.368058 3.041423 2.694421 11 C 2.844501 3.721690 3.776123 2.939128 2.200000 12 C 3.895161 4.671394 4.312341 3.104441 2.739891 13 C 4.328181 4.682142 3.901686 2.758429 3.115537 14 C 3.811681 3.753048 2.874014 2.246201 2.971612 15 C 3.385571 3.285695 2.864681 2.713806 3.050779 16 H 2.993214 3.354442 3.823723 3.821486 3.332788 17 H 2.968566 4.117247 4.464070 3.674427 2.586334 18 H 4.028387 4.963732 4.621553 3.242237 2.711640 19 H 4.638346 4.971863 4.029402 2.725192 3.258040 20 H 4.500064 4.152238 3.005444 2.634919 3.707955 21 H 3.844078 3.375518 3.012127 3.356527 3.834120 22 H 5.367246 5.669535 4.864031 3.835224 4.217625 23 H 4.847050 5.652545 5.350838 4.208070 3.809857 6 7 8 9 10 6 H 0.000000 7 H 2.730895 0.000000 8 O 2.929515 4.549284 0.000000 9 O 4.552401 2.929679 4.440960 0.000000 10 C 3.841006 3.311332 4.241353 3.423264 0.000000 11 C 3.601349 2.367267 4.843425 3.375098 1.375565 12 C 3.307279 2.619724 5.294087 4.615594 2.495341 13 C 2.620007 3.332464 4.622291 5.307057 2.895769 14 C 2.390008 3.641738 3.400539 4.873485 2.399191 15 C 3.311604 3.861803 3.433979 4.254444 1.416260 16 H 4.741595 3.967430 4.630023 3.217941 1.100736 17 H 4.389669 2.442626 5.604076 3.113214 2.154542 18 H 3.297698 2.176301 5.672572 4.704848 3.376259 19 H 2.174327 3.327576 4.702227 5.689342 3.822789 20 H 2.474997 4.428035 3.148907 5.635380 3.403291 21 H 3.974395 4.762815 3.239750 4.645382 2.178364 22 H 3.620646 4.396833 5.451503 6.300546 3.505567 23 H 4.376774 3.611515 6.289834 5.429517 3.007531 11 12 13 14 15 11 C 0.000000 12 C 1.489932 0.000000 13 C 2.525425 1.522601 0.000000 14 C 2.731057 2.524934 1.488827 0.000000 15 C 2.399825 2.895506 2.495979 1.373817 0.000000 16 H 2.162042 3.485937 3.994547 3.389243 2.178792 17 H 1.103111 2.207603 3.513453 3.823835 3.404523 18 H 2.152822 1.122712 2.177157 3.299937 3.825970 19 H 3.295327 2.177420 1.122723 2.151742 3.373213 20 H 3.820632 3.512044 2.207139 1.102656 2.154133 21 H 3.389306 3.994452 3.487180 2.160640 1.100774 22 H 3.266152 2.169740 1.126411 2.115590 3.015048 23 H 2.116407 1.126269 2.169690 3.259446 3.499202 16 17 18 19 20 16 H 0.000000 17 H 2.503725 0.000000 18 H 4.301441 2.490560 0.000000 19 H 4.917148 4.171159 2.285635 0.000000 20 H 4.302099 4.904054 4.171510 2.485859 0.000000 21 H 2.495688 4.302438 4.920249 4.298414 2.504480 22 H 4.549836 4.220020 2.895762 1.799524 2.594892 23 H 3.872930 2.589649 1.799917 2.901263 4.217136 21 22 23 21 H 0.000000 22 H 3.882550 0.000000 23 H 4.543843 2.258665 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 1.476260 -1.130228 -0.242977 2 8 0 2.151177 0.015292 0.222009 3 6 0 1.455676 1.146767 -0.251301 4 6 0 0.285633 0.689474 -1.053028 5 6 0 0.291615 -0.699093 -1.042515 6 1 0 -0.204399 1.355356 -1.765733 7 1 0 -0.174127 -1.375369 -1.763192 8 8 0 1.924058 2.233184 0.045661 9 8 0 1.957448 -2.207602 0.066233 10 6 0 -0.806962 -0.707555 1.417762 11 6 0 -1.302118 -1.369087 0.318046 12 6 0 -2.394118 -0.779443 -0.506425 13 6 0 -2.416885 0.742985 -0.503061 14 6 0 -1.350402 1.361509 0.331593 15 6 0 -0.828097 0.708542 1.421641 16 1 0 -0.247832 -1.241475 2.201294 17 1 0 -1.142974 -2.454506 0.202316 18 1 0 -2.330095 -1.157524 -1.561621 19 1 0 -2.356606 1.127951 -1.555997 20 1 0 -1.213026 2.449038 0.212180 21 1 0 -0.282168 1.253971 2.206607 22 1 0 -3.405544 1.095346 -0.094165 23 1 0 -3.368306 -1.163011 -0.091318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573361 0.8594415 0.6506784 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7411656778 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) = -0.534680038070E-01 A.U. after 12 cycles Convg = 0.7750D-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 -0.000060677 -0.000041074 -0.001266476 2 8 0.000200385 0.000025732 0.000198358 3 6 -0.000381033 0.000117249 0.000489506 4 6 0.001219860 0.004118844 0.012153987 5 6 0.001525265 -0.004883751 0.016655128 6 1 0.000132262 0.000111652 -0.000093079 7 1 0.000080755 -0.000084077 -0.000059381 8 8 0.000229268 -0.000321676 -0.000141414 9 8 0.000091366 0.000238419 0.000398009 10 6 -0.000480063 -0.000002613 0.000285640 11 6 -0.001611970 0.004991899 -0.016175731 12 6 0.000416664 -0.000213714 0.000294339 13 6 0.000385337 0.000208624 0.000242931 14 6 -0.001338132 -0.004307818 -0.012562899 15 6 -0.000440203 0.000073164 0.000283547 16 1 0.000043391 0.000017779 -0.000042241 17 1 -0.000009351 -0.000221584 -0.000056317 18 1 -0.000062496 0.000009735 -0.000179485 19 1 -0.000064852 -0.000032651 -0.000119903 20 1 -0.000017086 0.000208918 -0.000042396 21 1 0.000056987 -0.000017465 -0.000052022 22 1 0.000043731 0.000060645 -0.000104429 23 1 0.000040591 -0.000056238 -0.000105675 ------------------------------------------------------------------- Cartesian Forces: Max 0.016655128 RMS 0.003692880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015232358 RMS 0.001804511 Search for a local minimum. Step number 11 out of a maximum of 138 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 5 6 7 8 9 10 11 DE= -8.82D-06 DEPred=-1.49D-05 R= 5.92D-01 SS= 1.41D+00 RLast= 3.29D-02 DXNew= 2.4000D+00 9.8611D-02 Trust test= 5.92D-01 RLast= 3.29D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 1 1 0 0 Eigenvalues --- 0.00492 0.00924 0.01068 0.01150 0.01501 Eigenvalues --- 0.01601 0.01801 0.01846 0.02147 0.02249 Eigenvalues --- 0.02286 0.02300 0.02934 0.03511 0.03860 Eigenvalues --- 0.04191 0.04561 0.04963 0.05509 0.06290 Eigenvalues --- 0.07250 0.07823 0.07939 0.11234 0.13269 Eigenvalues --- 0.14002 0.14840 0.15217 0.15716 0.15863 Eigenvalues --- 0.16336 0.20037 0.20397 0.21034 0.23523 Eigenvalues --- 0.24605 0.24893 0.25010 0.28594 0.30990 Eigenvalues --- 0.31044 0.31155 0.31420 0.31850 0.33024 Eigenvalues --- 0.33528 0.33575 0.33663 0.33682 0.34137 Eigenvalues --- 0.34928 0.36229 0.39534 0.41913 0.42998 Eigenvalues --- 0.47339 0.51333 0.52253 0.67037 0.96999 Eigenvalues --- 1.062631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.86176431D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72537 0.37392 -0.08878 -0.01052 Iteration 1 RMS(Cart)= 0.00263910 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66173 0.00022 -0.00014 0.00020 0.00006 2.66179 R2 2.82103 0.00001 -0.00014 0.00013 -0.00001 2.82102 R3 2.30507 0.00028 -0.00006 0.00005 -0.00001 2.30506 R4 2.66443 0.00024 -0.00008 0.00012 0.00004 2.66447 R5 2.81619 0.00002 -0.00013 0.00022 0.00009 2.81628 R6 2.30506 0.00037 -0.00006 0.00009 0.00003 2.30509 R7 2.62411 -0.00022 -0.00024 -0.00008 -0.00032 2.62379 R8 2.06273 -0.00022 -0.00015 -0.00003 -0.00018 2.06255 R9 4.24471 0.01265 0.00000 0.00000 0.00000 4.24471 R10 2.06460 0.00016 -0.00017 -0.00001 -0.00018 2.06442 R11 4.15740 0.01523 0.00000 0.00000 0.00000 4.15740 R12 4.10888 0.00058 -0.00121 0.00760 0.00639 4.11527 R13 4.11261 0.00107 -0.00153 0.00854 0.00702 4.11963 R14 2.59944 -0.00055 0.00014 -0.00068 -0.00054 2.59890 R15 2.67634 -0.00001 0.00041 -0.00043 -0.00001 2.67633 R16 2.08009 0.00005 -0.00001 0.00002 0.00001 2.08010 R17 2.81556 -0.00058 0.00003 -0.00016 -0.00013 2.81543 R18 2.08458 -0.00023 0.00001 -0.00002 0.00000 2.08457 R19 2.87730 -0.00020 0.00020 -0.00044 -0.00024 2.87706 R20 2.12162 0.00043 -0.00001 0.00054 0.00053 2.12215 R21 2.12834 0.00006 -0.00020 0.00059 0.00038 2.12872 R22 2.81348 -0.00050 0.00002 -0.00029 -0.00027 2.81321 R23 2.12164 0.00039 -0.00001 0.00044 0.00042 2.12206 R24 2.12861 0.00005 -0.00019 0.00056 0.00037 2.12898 R25 2.59614 -0.00026 0.00013 -0.00061 -0.00048 2.59566 R26 2.08372 -0.00021 0.00002 -0.00002 0.00000 2.08371 R27 2.08016 0.00007 -0.00001 0.00003 0.00002 2.08018 A1 1.89883 -0.00007 0.00007 -0.00042 -0.00036 1.89846 A2 2.03266 0.00000 -0.00009 0.00036 0.00025 2.03290 A3 2.35167 0.00007 0.00001 0.00000 -0.00001 2.35166 A4 1.88122 -0.00003 -0.00017 0.00037 0.00020 1.88142 A5 1.89825 -0.00010 0.00017 -0.00023 -0.00007 1.89818 A6 2.03042 0.00002 -0.00011 0.00052 0.00038 2.03080 A7 2.35429 0.00009 0.00003 -0.00017 -0.00016 2.35413 A8 1.87485 0.00012 -0.00012 -0.00002 -0.00013 1.87471 A9 2.11360 0.00015 -0.00051 0.00128 0.00077 2.11437 A10 2.23558 -0.00026 -0.00009 -0.00034 -0.00043 2.23515 A11 1.87158 0.00008 0.00008 0.00034 0.00041 1.87199 A12 2.10925 0.00023 -0.00017 0.00214 0.00195 2.11121 A13 2.22956 -0.00015 0.00015 0.00019 0.00032 2.22989 A14 1.89398 0.00070 -0.00142 0.00502 0.00360 1.89758 A15 1.87471 0.00075 -0.00148 0.00509 0.00360 1.87831 A16 2.06881 0.00000 0.00004 0.00009 0.00013 2.06893 A17 2.11607 0.00001 -0.00013 0.00029 0.00017 2.11624 A18 2.08361 -0.00001 0.00013 -0.00049 -0.00036 2.08325 A19 2.11285 -0.00022 -0.00041 0.00057 0.00016 2.11301 A20 2.10035 0.00015 0.00010 -0.00012 -0.00002 2.10032 A21 2.02315 0.00010 0.00011 -0.00026 -0.00015 2.02301 A22 1.98826 0.00034 0.00008 0.00003 0.00011 1.98837 A23 1.92305 0.00058 0.00033 0.00123 0.00155 1.92460 A24 1.87048 -0.00067 -0.00037 0.00022 -0.00016 1.87033 A25 1.91734 -0.00061 0.00013 -0.00001 0.00012 1.91746 A26 1.90369 0.00023 -0.00028 0.00010 -0.00017 1.90352 A27 1.85567 0.00011 0.00010 -0.00172 -0.00162 1.85406 A28 1.98879 -0.00006 0.00010 0.00002 0.00012 1.98891 A29 1.91768 -0.00018 0.00017 0.00000 0.00017 1.91786 A30 1.90361 0.00015 -0.00025 0.00019 -0.00006 1.90356 A31 1.92288 0.00050 0.00015 0.00091 0.00107 1.92395 A32 1.87052 -0.00026 -0.00033 0.00026 -0.00007 1.87045 A33 1.85491 -0.00016 0.00015 -0.00152 -0.00137 1.85354 A34 2.11729 -0.00025 -0.00041 0.00065 0.00024 2.11752 A35 2.02448 0.00012 0.00013 -0.00034 -0.00020 2.02427 A36 2.10289 0.00011 0.00008 -0.00005 0.00004 2.10292 A37 2.07002 0.00021 0.00002 0.00016 0.00018 2.07020 A38 2.08288 -0.00012 0.00014 -0.00058 -0.00044 2.08243 A39 2.11631 -0.00008 -0.00014 0.00030 0.00016 2.11647 A40 1.74899 0.00249 0.00079 -0.00531 -0.00452 1.74447 A41 1.75124 0.00252 0.00062 -0.00498 -0.00436 1.74689 D1 -0.00610 0.00020 0.00066 0.00133 0.00199 -0.00410 D2 3.12836 -0.00011 -0.00201 -0.00530 -0.00730 3.12106 D3 0.00994 -0.00030 -0.00190 -0.00362 -0.00552 0.00441 D4 2.78019 0.00006 -0.00173 0.00281 0.00108 2.78127 D5 -3.12267 0.00009 0.00146 0.00473 0.00619 -3.11648 D6 -0.35241 0.00044 0.00163 0.01117 0.01280 -0.33962 D7 0.00029 -0.00003 0.00074 0.00130 0.00204 0.00234 D8 -3.12161 -0.00020 -0.00238 -0.00402 -0.00640 -3.12801 D9 0.00601 -0.00016 -0.00196 -0.00361 -0.00556 0.00044 D10 -2.80044 -0.00013 -0.00001 -0.00600 -0.00601 -2.80645 D11 3.12270 0.00006 0.00200 0.00313 0.00512 3.12782 D12 0.31625 0.00009 0.00394 0.00073 0.00468 0.32092 D13 -0.00943 0.00027 0.00228 0.00428 0.00656 -0.00287 D14 -2.74609 -0.00023 0.00219 -0.00329 -0.00109 -2.74719 D15 2.76621 0.00035 0.00005 0.00731 0.00736 2.77357 D16 0.02955 -0.00015 -0.00004 -0.00026 -0.00030 0.02926 D17 -2.39017 -0.00054 -0.00101 -0.00173 -0.00274 -2.39290 D18 1.16156 -0.00061 0.00141 -0.00483 -0.00342 1.15814 D19 2.41447 0.00015 -0.00188 -0.00372 -0.00561 2.40887 D20 -1.18081 0.00066 -0.00171 0.00431 0.00260 -1.17821 D21 0.41298 0.00049 -0.00052 0.00239 0.00187 0.41485 D22 -0.42078 -0.00077 0.00109 -0.00112 -0.00003 -0.42081 D23 -0.52415 0.00007 -0.00057 0.00156 0.00099 -0.52316 D24 2.95462 -0.00005 0.00012 0.00094 0.00105 2.95567 D25 2.80195 0.00007 -0.00077 0.00224 0.00147 2.80342 D26 -0.00246 -0.00005 -0.00009 0.00162 0.00153 -0.00093 D27 0.00777 0.00009 -0.00005 0.00002 -0.00003 0.00774 D28 -2.95720 -0.00002 -0.00022 0.00078 0.00056 -2.95664 D29 2.96837 0.00010 0.00012 -0.00057 -0.00045 2.96792 D30 0.00339 -0.00002 -0.00005 0.00019 0.00014 0.00354 D31 0.50215 -0.00014 0.00057 -0.00129 -0.00071 0.50143 D32 2.66601 -0.00024 0.00106 -0.00031 0.00074 2.66675 D33 -1.60524 -0.00018 0.00113 -0.00159 -0.00046 -1.60569 D34 -2.96248 -0.00002 -0.00008 -0.00068 -0.00076 -2.96324 D35 -0.79862 -0.00011 0.00041 0.00030 0.00070 -0.79792 D36 1.21332 -0.00005 0.00048 -0.00098 -0.00050 1.21282 D37 -0.00771 0.00017 0.00000 -0.00039 -0.00039 -0.00810 D38 2.15966 0.00065 0.00041 0.00084 0.00125 2.16090 D39 -2.09676 0.00044 0.00054 -0.00088 -0.00034 -2.09710 D40 -2.17465 -0.00038 -0.00059 -0.00203 -0.00261 -2.17726 D41 -0.00728 0.00010 -0.00018 -0.00080 -0.00098 -0.00826 D42 2.01948 -0.00011 -0.00005 -0.00252 -0.00256 2.01692 D43 2.08101 -0.00029 -0.00062 -0.00002 -0.00063 2.08037 D44 -2.03481 0.00018 -0.00021 0.00121 0.00100 -2.03381 D45 -0.00805 -0.00002 -0.00008 -0.00051 -0.00058 -0.00863 D46 -0.57421 -0.00143 -0.00084 0.00044 -0.00040 -0.57461 D47 1.63014 -0.00101 -0.00041 0.00136 0.00095 1.63109 D48 -2.59548 -0.00100 -0.00062 0.00051 -0.00010 -2.59558 D49 -0.48672 -0.00002 -0.00061 0.00195 0.00133 -0.48538 D50 2.94831 0.00002 0.00011 0.00097 0.00108 2.94938 D51 -2.65129 -0.00013 -0.00103 0.00121 0.00018 -2.65111 D52 0.78374 -0.00009 -0.00031 0.00024 -0.00008 0.78366 D53 1.62093 -0.00005 -0.00111 0.00239 0.00129 1.62221 D54 -1.22724 -0.00001 -0.00039 0.00142 0.00103 -1.22621 D55 -1.60166 0.00053 0.00036 -0.00178 -0.00142 -1.60307 D56 0.60349 0.00069 0.00072 -0.00109 -0.00037 0.60313 D57 2.62430 0.00054 0.00049 -0.00115 -0.00066 2.62364 D58 0.50889 -0.00007 0.00065 -0.00179 -0.00113 0.50776 D59 -2.81284 0.00004 0.00085 -0.00266 -0.00180 -2.81464 D60 -2.93917 -0.00012 -0.00009 -0.00081 -0.00090 -2.94007 D61 0.02229 0.00000 0.00011 -0.00168 -0.00157 0.02072 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.011775 0.001800 NO RMS Displacement 0.002638 0.001200 NO Predicted change in Energy=-1.103899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299720 0.061051 0.621556 2 8 0 2.122082 -1.071635 0.778966 3 6 0 1.306783 -2.215911 0.660841 4 6 0 -0.097009 -1.780716 0.413863 5 6 0 -0.103060 -0.392539 0.387084 6 1 0 -0.936835 -2.453956 0.594741 7 1 0 -0.947664 0.276403 0.567620 8 8 0 1.864196 -3.293451 0.787772 9 8 0 1.846028 1.147376 0.718094 10 6 0 0.814688 -0.417017 -2.142707 11 6 0 -0.313971 0.238811 -1.709798 12 6 0 -1.664742 -0.369765 -1.867109 13 6 0 -1.660785 -1.892214 -1.858942 14 6 0 -0.307008 -2.492344 -1.706257 15 6 0 0.818897 -1.833248 -2.135913 16 1 0 1.755548 0.124625 -2.324458 17 1 0 -0.293285 1.327878 -1.535576 18 1 0 -2.359419 0.014247 -1.072712 19 1 0 -2.346753 -2.271643 -1.054895 20 1 0 -0.278868 -3.576505 -1.507137 21 1 0 1.764061 -2.370230 -2.309244 22 1 0 -2.082434 -2.266558 -2.834300 23 1 0 -2.079807 -0.008188 -2.849920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408558 0.000000 3 C 2.277312 1.409976 0.000000 4 C 2.320796 2.358063 1.490310 0.000000 5 C 1.492820 2.359237 2.321053 1.388449 0.000000 6 H 3.365732 3.361803 2.257179 1.091456 2.233325 7 H 2.258322 3.359347 3.361972 2.231367 1.092444 8 O 3.405722 2.236750 1.219800 2.504894 3.527880 9 O 1.219785 2.236945 3.406723 3.527276 2.505963 10 C 2.846920 3.267105 3.367203 3.037584 2.691226 11 C 2.840917 3.720963 3.777888 2.938623 2.200000 12 C 3.894495 4.672726 4.316103 3.106671 2.742399 13 C 4.328130 4.684228 3.906476 2.761064 3.117718 14 C 3.810527 3.754361 2.878175 2.246202 2.972011 15 C 3.379821 3.282509 2.864664 2.709797 3.048140 16 H 2.981748 3.346136 3.819884 3.815848 3.327813 17 H 2.965760 4.116888 4.465748 3.674534 2.587014 18 H 4.032621 4.969074 4.628158 3.248123 2.718020 19 H 4.642059 4.977304 4.036730 2.731229 3.262590 20 H 4.500566 4.155142 3.010920 2.635939 3.708992 21 H 3.836187 3.369209 3.009041 3.350585 3.829829 22 H 5.366533 5.671110 4.868817 3.837776 4.219856 23 H 4.845321 5.652928 5.354295 4.210181 3.812276 6 7 8 9 10 6 H 0.000000 7 H 2.730515 0.000000 8 O 2.930492 4.549602 0.000000 9 O 4.552926 2.930179 4.441411 0.000000 10 C 3.835436 3.306447 4.238283 3.419821 0.000000 11 C 3.598591 2.364237 4.843464 3.374277 1.375278 12 C 3.306722 2.619092 5.296200 4.616330 2.495147 13 C 2.619202 3.331614 4.625371 5.308292 2.895634 14 C 2.385948 3.639632 3.402364 4.874485 2.399098 15 C 3.305200 3.857519 3.431148 4.252585 1.416253 16 H 4.734948 3.961630 4.623962 3.211126 1.100740 17 H 4.388015 2.440747 5.604405 3.112599 2.154269 18 H 3.300935 2.180015 5.678132 4.709220 3.377252 19 H 2.177707 3.329046 4.708674 5.693206 3.823307 20 H 2.472030 4.426829 3.152690 5.637543 3.403260 21 H 3.966734 4.757570 3.233245 4.641665 2.178092 22 H 3.620199 4.396296 5.454339 6.301370 3.506054 23 H 4.376512 3.611415 6.291336 5.429386 3.007555 11 12 13 14 15 11 C 0.000000 12 C 1.489864 0.000000 13 C 2.525356 1.522476 0.000000 14 C 2.731166 2.524808 1.488685 0.000000 15 C 2.399664 2.895254 2.495799 1.373562 0.000000 16 H 2.161886 3.485968 3.994457 3.388929 2.178562 17 H 1.103109 2.207442 3.513349 3.824058 3.404419 18 H 2.154105 1.122992 2.177348 3.301026 3.826921 19 H 3.295980 2.177606 1.122947 2.152567 3.373741 20 H 3.820856 3.511895 2.206875 1.102654 2.153925 21 H 3.388900 3.994249 3.487240 2.160516 1.100786 22 H 3.266319 2.169734 1.126607 2.115562 3.015497 23 H 2.116380 1.126470 2.169602 3.259112 3.499018 16 17 18 19 20 16 H 0.000000 17 H 2.503572 0.000000 18 H 4.302558 2.491742 0.000000 19 H 4.917598 4.171851 2.285995 0.000000 20 H 4.301771 4.904487 4.172640 2.486632 0.000000 21 H 2.494916 4.302004 4.921162 4.299058 2.504403 22 H 4.550583 4.219918 2.895166 1.798937 2.594258 23 H 3.873460 2.589254 1.799210 2.901138 4.216555 21 22 23 21 H 0.000000 22 H 3.883550 0.000000 23 H 4.543885 2.258425 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 1.473491 -1.130813 -0.240377 2 8 0 2.151205 0.014295 0.221648 3 6 0 1.458470 1.146407 -0.254244 4 6 0 0.285502 0.690050 -1.052310 5 6 0 0.291441 -0.698355 -1.043030 6 1 0 -0.207679 1.356151 -1.762492 7 1 0 -0.177501 -1.374197 -1.761892 8 8 0 1.925431 2.232650 0.045649 9 8 0 1.956380 -2.208612 0.064649 10 6 0 -0.803204 -0.706925 1.415501 11 6 0 -1.301863 -1.368684 0.317866 12 6 0 -2.396165 -0.779301 -0.503611 13 6 0 -2.419317 0.742995 -0.500382 14 6 0 -1.351198 1.362002 0.331566 15 6 0 -0.824917 0.709156 1.419451 16 1 0 -0.240623 -1.240253 2.196969 17 1 0 -1.143462 -2.454218 0.202215 18 1 0 -2.337261 -1.157760 -1.559267 19 1 0 -2.363328 1.128079 -1.553750 20 1 0 -1.215361 2.449732 0.212246 21 1 0 -0.275831 1.254409 2.202352 22 1 0 -3.407275 1.095150 -0.089079 23 1 0 -3.369246 -1.162952 -0.085450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581605 0.8595233 0.6504457 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7662597403 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) = -0.534739007143E-01 A.U. after 12 cycles Convg = 0.5564D-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 -0.000433296 -0.000123566 0.000176132 2 8 0.000271291 -0.000007875 0.000200863 3 6 -0.000230013 0.000056672 -0.000749407 4 6 0.001066349 0.004248788 0.012921407 5 6 0.001581817 -0.004952407 0.015973677 6 1 0.000104221 0.000058070 0.000106706 7 1 0.000121530 -0.000028225 0.000100118 8 8 0.000168970 -0.000204137 0.000266545 9 8 0.000194282 0.000211666 -0.000054429 10 6 -0.000322516 0.000112657 0.000145276 11 6 -0.001819593 0.005185813 -0.016413066 12 6 0.000150771 -0.000102828 0.000256851 13 6 0.000129387 0.000116478 0.000232348 14 6 -0.001363856 -0.004468725 -0.012740294 15 6 -0.000291579 -0.000081984 0.000182292 16 1 0.000044252 0.000048485 -0.000068644 17 1 -0.000011978 -0.000205547 -0.000019916 18 1 0.000210428 -0.000041948 -0.000176981 19 1 0.000140054 0.000019934 -0.000109594 20 1 -0.000006030 0.000197207 -0.000008910 21 1 0.000049288 -0.000050473 -0.000079089 22 1 0.000121851 0.000100744 -0.000065793 23 1 0.000124370 -0.000088799 -0.000076092 ------------------------------------------------------------------- Cartesian Forces: Max 0.016413066 RMS 0.003718415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015636564 RMS 0.001848803 Search for a local minimum. Step number 12 out of a maximum of 138 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 5 6 7 8 9 10 11 12 DE= -5.90D-06 DEPred=-1.10D-05 R= 5.34D-01 SS= 1.41D+00 RLast= 2.88D-02 DXNew= 2.4000D+00 8.6257D-02 Trust test= 5.34D-01 RLast= 2.88D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 1 1 0 0 Eigenvalues --- 0.00493 0.00918 0.01067 0.01152 0.01592 Eigenvalues --- 0.01643 0.01842 0.01861 0.02147 0.02204 Eigenvalues --- 0.02290 0.02532 0.03043 0.03775 0.04070 Eigenvalues --- 0.04307 0.04812 0.04901 0.05509 0.06233 Eigenvalues --- 0.07250 0.07824 0.07873 0.11274 0.13391 Eigenvalues --- 0.14528 0.14842 0.15225 0.15715 0.15844 Eigenvalues --- 0.16336 0.20076 0.20305 0.20983 0.23501 Eigenvalues --- 0.24725 0.25008 0.25078 0.28607 0.30990 Eigenvalues --- 0.31045 0.31126 0.31406 0.31835 0.33069 Eigenvalues --- 0.33529 0.33575 0.33667 0.33682 0.34124 Eigenvalues --- 0.35210 0.36118 0.39548 0.42949 0.43010 Eigenvalues --- 0.47697 0.51312 0.52234 0.66381 0.96995 Eigenvalues --- 1.059271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.67458092D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69591 0.25895 0.01171 0.02438 0.00905 Iteration 1 RMS(Cart)= 0.00121234 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66179 0.00021 0.00002 0.00016 0.00018 2.66197 R2 2.82102 -0.00005 0.00002 -0.00019 -0.00017 2.82085 R3 2.30506 0.00027 0.00004 0.00011 0.00015 2.30521 R4 2.66447 0.00017 0.00004 0.00011 0.00015 2.66462 R5 2.81628 -0.00001 0.00000 -0.00010 -0.00010 2.81618 R6 2.30509 0.00029 0.00003 0.00014 0.00017 2.30526 R7 2.62379 -0.00018 0.00014 -0.00047 -0.00033 2.62346 R8 2.06255 -0.00026 0.00009 -0.00045 -0.00036 2.06219 R9 4.24471 0.01296 0.00000 0.00000 0.00000 4.24471 R10 2.06442 0.00009 0.00009 -0.00038 -0.00029 2.06413 R11 4.15740 0.01564 0.00000 0.00000 0.00000 4.15740 R12 4.11527 0.00047 -0.00202 0.00545 0.00343 4.11870 R13 4.11963 0.00094 -0.00226 0.00603 0.00377 4.12340 R14 2.59890 -0.00033 0.00015 -0.00043 -0.00029 2.59861 R15 2.67633 0.00020 -0.00006 0.00044 0.00038 2.67671 R16 2.08010 0.00007 0.00000 0.00014 0.00014 2.08023 R17 2.81543 -0.00056 -0.00007 -0.00060 -0.00067 2.81476 R18 2.08457 -0.00021 -0.00006 -0.00040 -0.00047 2.08411 R19 2.87706 -0.00014 -0.00001 -0.00030 -0.00030 2.87676 R20 2.12215 0.00029 -0.00021 -0.00004 -0.00025 2.12190 R21 2.12872 -0.00001 -0.00011 0.00021 0.00010 2.12882 R22 2.81321 -0.00033 -0.00003 -0.00056 -0.00058 2.81262 R23 2.12206 0.00035 -0.00018 0.00013 -0.00006 2.12201 R24 2.12898 -0.00002 -0.00010 0.00019 0.00008 2.12906 R25 2.59566 -0.00011 0.00014 -0.00036 -0.00022 2.59544 R26 2.08371 -0.00020 -0.00006 -0.00038 -0.00044 2.08327 R27 2.08018 0.00008 0.00000 0.00015 0.00015 2.08033 A1 1.89846 0.00001 0.00012 0.00004 0.00016 1.89862 A2 2.03290 -0.00008 -0.00011 -0.00014 -0.00024 2.03267 A3 2.35166 0.00007 0.00000 0.00011 0.00012 2.35177 A4 1.88142 -0.00008 -0.00008 -0.00017 -0.00025 1.88117 A5 1.89818 -0.00006 0.00002 -0.00005 -0.00002 1.89816 A6 2.03080 -0.00007 -0.00016 -0.00010 -0.00025 2.03055 A7 2.35413 0.00013 0.00005 0.00013 0.00019 2.35432 A8 1.87471 0.00012 0.00003 0.00015 0.00018 1.87490 A9 2.11437 0.00014 -0.00045 0.00041 -0.00004 2.11433 A10 2.23515 -0.00022 0.00015 -0.00001 0.00014 2.23529 A11 1.87199 0.00002 -0.00012 0.00004 -0.00008 1.87191 A12 2.11121 0.00009 -0.00078 0.00019 -0.00058 2.11062 A13 2.22989 -0.00005 -0.00006 -0.00004 -0.00009 2.22980 A14 1.89758 0.00048 -0.00134 0.00001 -0.00133 1.89624 A15 1.87831 0.00056 -0.00137 0.00026 -0.00111 1.87720 A16 2.06893 -0.00002 -0.00002 0.00034 0.00032 2.06925 A17 2.11624 0.00000 -0.00005 -0.00002 -0.00007 2.11617 A18 2.08325 0.00002 0.00015 -0.00016 -0.00001 2.08324 A19 2.11301 -0.00023 -0.00009 -0.00097 -0.00106 2.11195 A20 2.10032 0.00016 0.00002 0.00033 0.00035 2.10067 A21 2.02301 0.00009 0.00007 0.00031 0.00038 2.02339 A22 1.98837 0.00037 0.00000 0.00056 0.00056 1.98893 A23 1.92460 0.00059 -0.00068 0.00104 0.00036 1.92496 A24 1.87033 -0.00072 0.00005 -0.00101 -0.00096 1.86937 A25 1.91746 -0.00063 -0.00004 0.00069 0.00066 1.91812 A26 1.90352 0.00025 0.00000 -0.00115 -0.00115 1.90236 A27 1.85406 0.00012 0.00075 -0.00029 0.00046 1.85452 A28 1.98891 -0.00005 -0.00001 0.00042 0.00042 1.98932 A29 1.91786 -0.00021 -0.00006 0.00075 0.00070 1.91855 A30 1.90356 0.00016 -0.00003 -0.00120 -0.00123 1.90232 A31 1.92395 0.00054 -0.00057 0.00121 0.00063 1.92458 A32 1.87045 -0.00030 0.00003 -0.00099 -0.00097 1.86949 A33 1.85354 -0.00015 0.00070 -0.00032 0.00038 1.85392 A34 2.11752 -0.00026 -0.00011 -0.00090 -0.00101 2.11651 A35 2.02427 0.00013 0.00009 0.00031 0.00039 2.02467 A36 2.10292 0.00010 0.00001 0.00035 0.00035 2.10328 A37 2.07020 0.00017 -0.00005 0.00041 0.00037 2.07057 A38 2.08243 -0.00007 0.00017 -0.00021 -0.00003 2.08240 A39 2.11647 -0.00008 -0.00005 -0.00002 -0.00006 2.11640 A40 1.74447 0.00268 0.00175 -0.00301 -0.00126 1.74320 A41 1.74689 0.00271 0.00160 -0.00235 -0.00075 1.74613 D1 -0.00410 0.00006 0.00002 0.00038 0.00040 -0.00370 D2 3.12106 0.00016 0.00193 0.00059 0.00252 3.12358 D3 0.00441 0.00004 0.00118 0.00014 0.00132 0.00573 D4 2.78127 0.00019 -0.00113 0.00060 -0.00054 2.78073 D5 -3.11648 -0.00008 -0.00121 -0.00013 -0.00134 -3.11782 D6 -0.33962 0.00007 -0.00353 0.00033 -0.00321 -0.34282 D7 0.00234 -0.00013 -0.00115 -0.00072 -0.00188 0.00046 D8 -3.12801 0.00008 0.00195 0.00083 0.00278 -3.12523 D9 0.00044 0.00016 0.00191 0.00082 0.00273 0.00317 D10 -2.80645 0.00009 0.00256 -0.00064 0.00192 -2.80453 D11 3.12782 -0.00012 -0.00201 -0.00116 -0.00317 3.12465 D12 0.32092 -0.00019 -0.00136 -0.00262 -0.00398 0.31695 D13 -0.00287 -0.00012 -0.00183 -0.00057 -0.00240 -0.00527 D14 -2.74719 -0.00032 0.00090 -0.00113 -0.00023 -2.74742 D15 2.77357 0.00006 -0.00270 0.00114 -0.00156 2.77202 D16 0.02926 -0.00015 0.00003 0.00058 0.00061 0.02987 D17 -2.39290 -0.00036 0.00029 0.00230 0.00259 -2.39031 D18 1.15814 -0.00054 0.00115 0.00045 0.00160 1.15974 D19 2.40887 0.00034 0.00188 -0.00161 0.00027 2.40913 D20 -1.17821 0.00055 -0.00102 -0.00102 -0.00204 -1.18025 D21 0.41485 0.00055 -0.00041 -0.00160 -0.00201 0.41284 D22 -0.42081 -0.00084 0.00023 0.00087 0.00111 -0.41970 D23 -0.52316 0.00001 -0.00027 -0.00012 -0.00038 -0.52355 D24 2.95567 -0.00006 -0.00029 0.00099 0.00070 2.95638 D25 2.80342 0.00001 -0.00076 -0.00110 -0.00186 2.80156 D26 -0.00093 -0.00006 -0.00078 0.00001 -0.00077 -0.00170 D27 0.00774 0.00009 -0.00001 0.00012 0.00010 0.00784 D28 -2.95664 -0.00002 -0.00053 -0.00106 -0.00159 -2.95823 D29 2.96792 0.00009 0.00045 0.00109 0.00154 2.96946 D30 0.00354 -0.00003 -0.00007 -0.00008 -0.00015 0.00338 D31 0.50143 -0.00008 0.00022 0.00019 0.00041 0.50184 D32 2.66675 -0.00017 -0.00037 0.00235 0.00198 2.66873 D33 -1.60569 -0.00013 0.00019 0.00199 0.00218 -1.60351 D34 -2.96324 0.00000 0.00023 -0.00085 -0.00063 -2.96386 D35 -0.79792 -0.00009 -0.00035 0.00130 0.00095 -0.79697 D36 1.21282 -0.00004 0.00020 0.00095 0.00115 1.21397 D37 -0.00810 0.00015 0.00009 -0.00020 -0.00011 -0.00821 D38 2.16090 0.00067 -0.00072 0.00230 0.00158 2.16248 D39 -2.09710 0.00046 0.00008 0.00164 0.00172 -2.09538 D40 -2.17726 -0.00040 0.00102 -0.00254 -0.00152 -2.17878 D41 -0.00826 0.00011 0.00021 -0.00004 0.00017 -0.00809 D42 2.01692 -0.00010 0.00100 -0.00069 0.00031 2.01723 D43 2.08037 -0.00034 0.00014 -0.00193 -0.00178 2.07859 D44 -2.03381 0.00018 -0.00066 0.00057 -0.00009 -2.03390 D45 -0.00863 -0.00003 0.00013 -0.00008 0.00005 -0.00858 D46 -0.57461 -0.00151 0.00013 -0.00196 -0.00182 -0.57643 D47 1.63109 -0.00107 -0.00039 0.00002 -0.00036 1.63073 D48 -2.59558 -0.00103 0.00001 -0.00114 -0.00113 -2.59670 D49 -0.48538 -0.00007 -0.00037 0.00019 -0.00018 -0.48557 D50 2.94938 0.00001 -0.00032 0.00103 0.00071 2.95009 D51 -2.65111 -0.00018 0.00016 -0.00207 -0.00191 -2.65302 D52 0.78366 -0.00011 0.00021 -0.00123 -0.00103 0.78263 D53 1.62221 -0.00011 -0.00039 -0.00176 -0.00215 1.62006 D54 -1.22621 -0.00004 -0.00034 -0.00092 -0.00126 -1.22747 D55 -1.60307 0.00051 0.00047 -0.00037 0.00010 -1.60297 D56 0.60313 0.00069 0.00001 0.00159 0.00160 0.60473 D57 2.62364 0.00052 0.00014 0.00085 0.00099 2.62463 D58 0.50776 -0.00003 0.00033 -0.00013 0.00020 0.50796 D59 -2.81464 0.00009 0.00088 0.00105 0.00193 -2.81272 D60 -2.94007 -0.00011 0.00029 -0.00103 -0.00074 -2.94080 D61 0.02072 0.00000 0.00084 0.00015 0.00099 0.02171 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.004723 0.001800 NO RMS Displacement 0.001213 0.001200 NO Predicted change in Energy=-3.992242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299430 0.060408 0.622019 2 8 0 2.121824 -1.072464 0.778776 3 6 0 1.306268 -2.216521 0.659365 4 6 0 -0.097727 -1.780745 0.414902 5 6 0 -0.103341 -0.392757 0.387248 6 1 0 -0.937332 -2.453592 0.597114 7 1 0 -0.947337 0.276425 0.568822 8 8 0 1.863162 -3.294158 0.788590 9 8 0 1.846468 1.146595 0.716999 10 6 0 0.813991 -0.416330 -2.142791 11 6 0 -0.314211 0.239605 -1.709333 12 6 0 -1.664186 -0.369889 -1.866547 13 6 0 -1.659929 -1.892175 -1.858040 14 6 0 -0.306559 -2.492445 -1.705309 15 6 0 0.818580 -1.832759 -2.135690 16 1 0 1.754382 0.125544 -2.326708 17 1 0 -0.293921 1.328580 -1.536058 18 1 0 -2.359887 0.014804 -1.073560 19 1 0 -2.346964 -2.272298 -1.055275 20 1 0 -0.278200 -3.576461 -1.506717 21 1 0 1.763565 -2.369544 -2.311103 22 1 0 -2.079935 -2.265522 -2.834538 23 1 0 -2.077776 -0.009826 -2.850598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408653 0.000000 3 C 2.277245 1.410055 0.000000 4 C 2.320516 2.358065 1.490256 0.000000 5 C 1.492731 2.359376 2.321025 1.388275 0.000000 6 H 3.365104 3.361391 2.256949 1.091266 2.233075 7 H 2.257755 3.359067 3.361802 2.231026 1.092292 8 O 3.405680 2.236722 1.219891 2.505025 3.527937 9 O 1.219866 2.236931 3.406712 3.527106 2.506012 10 C 2.847298 3.267490 3.366764 3.038857 2.691311 11 C 2.840977 3.721085 3.777464 2.939567 2.200000 12 C 3.893731 4.671747 4.314380 3.106335 2.741597 13 C 4.326787 4.682561 3.903953 2.760282 3.116494 14 C 3.809556 3.752874 2.875591 2.246202 2.971327 15 C 3.379388 3.281860 2.863118 2.710691 3.047747 16 H 2.984328 3.348771 3.821348 3.818464 3.329464 17 H 2.967208 4.118166 4.466343 3.675954 2.588132 18 H 4.033320 4.969812 4.628447 3.249136 2.718835 19 H 4.642308 4.977289 4.035988 2.731687 3.263034 20 H 4.499695 4.153744 3.008635 2.636245 3.708592 21 H 3.837094 3.370180 3.009354 3.352938 3.830682 22 H 5.364499 5.668704 4.865812 3.837059 4.218303 23 H 4.844536 5.651389 5.351737 4.209541 3.811650 6 7 8 9 10 6 H 0.000000 7 H 2.730182 0.000000 8 O 2.930185 4.549315 0.000000 9 O 4.552500 2.929931 4.441362 0.000000 10 C 3.837271 3.306816 4.239770 3.418646 0.000000 11 C 3.600179 2.364782 4.844384 3.373166 1.375127 12 C 3.307531 2.619659 5.295592 4.615097 2.493959 13 C 2.620137 3.331707 4.624109 5.306577 2.894733 14 C 2.387580 3.639905 3.401465 4.872957 2.399433 15 C 3.307096 3.857655 3.431947 4.250993 1.416454 16 H 4.737721 3.963097 4.627232 3.211724 1.100813 17 H 4.389672 2.442232 5.605953 3.112981 2.154137 18 H 3.302694 2.182009 5.678994 4.709615 3.376779 19 H 2.179523 3.330561 4.708418 5.693387 3.823472 20 H 2.474146 4.427227 3.151755 5.636168 3.403513 21 H 3.969841 4.758583 3.236190 4.641067 2.178317 22 H 3.621761 4.396264 5.452813 6.298619 3.503260 23 H 4.377136 3.612792 6.289795 5.428144 3.004755 11 12 13 14 15 11 C 0.000000 12 C 1.489508 0.000000 13 C 2.525382 1.522316 0.000000 14 C 2.732064 2.524756 1.488375 0.000000 15 C 2.399935 2.894228 2.494719 1.373445 0.000000 16 H 2.161767 3.484797 3.993540 3.389319 2.178799 17 H 1.102861 2.207180 3.513248 3.824793 3.404597 18 H 2.153958 1.122861 2.177594 3.301751 3.826782 19 H 3.296897 2.177959 1.122917 2.152733 3.373597 20 H 3.821611 3.511772 2.206677 1.102422 2.153841 21 H 3.389239 3.993211 3.486181 2.160441 1.100866 22 H 3.264894 2.168705 1.126651 2.114596 3.012816 23 H 2.115388 1.126525 2.168641 3.257652 3.496149 16 17 18 19 20 16 H 0.000000 17 H 2.503591 0.000000 18 H 4.302308 2.491611 0.000000 19 H 4.918051 4.172823 2.287211 0.000000 20 H 4.302164 4.905154 4.173515 2.486851 0.000000 21 H 2.495154 4.302333 4.921330 4.299187 2.504494 22 H 4.547206 4.218230 2.894703 1.799202 2.593824 23 H 3.870171 2.588723 1.799460 2.900762 4.214899 21 22 23 21 H 0.000000 22 H 3.880373 0.000000 23 H 4.540400 2.255754 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 1.472845 -1.131201 -0.241169 2 8 0 2.150850 0.013352 0.222092 3 6 0 1.457886 1.145967 -0.252501 4 6 0 0.286323 0.690333 -1.052939 5 6 0 0.291009 -0.697901 -1.043516 6 1 0 -0.205212 1.356811 -1.763617 7 1 0 -0.177139 -1.373226 -1.763152 8 8 0 1.926771 2.231849 0.046063 9 8 0 1.954392 -2.209387 0.064937 10 6 0 -0.804427 -0.708032 1.414749 11 6 0 -1.302682 -1.368915 0.316591 12 6 0 -2.395845 -0.777383 -0.504212 13 6 0 -2.417493 0.744773 -0.500154 14 6 0 -1.349326 1.362707 0.331975 15 6 0 -0.824683 0.708268 1.419547 16 1 0 -0.244154 -1.242468 2.197221 17 1 0 -1.145957 -2.454420 0.200750 18 1 0 -2.338761 -1.155997 -1.559773 19 1 0 -2.362768 1.131078 -1.553110 20 1 0 -1.212928 2.450259 0.213825 21 1 0 -0.276896 1.252461 2.204205 22 1 0 -3.404852 1.096377 -0.086827 23 1 0 -3.369076 -1.159093 -0.084476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580268 0.8598750 0.6506449 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7857346119 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) = -0.534782511814E-01 A.U. after 11 cycles Convg = 0.3906D-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 -0.000100163 0.000032343 -0.000123388 2 8 0.000137747 0.000004534 0.000067853 3 6 -0.000124490 -0.000049064 -0.000047274 4 6 0.001210425 0.004105667 0.012557074 5 6 0.001616477 -0.004795950 0.016252162 6 1 -0.000003101 -0.000032956 0.000052676 7 1 -0.000005362 0.000037510 0.000063384 8 8 0.000090293 -0.000061863 0.000026500 9 8 0.000083894 0.000077193 0.000047471 10 6 -0.000031182 -0.000106995 0.000044662 11 6 -0.001726790 0.005029164 -0.016354887 12 6 -0.000130191 -0.000041397 0.000152122 13 6 -0.000136363 0.000043692 0.000134906 14 6 -0.001296881 -0.004336435 -0.012674618 15 6 -0.000039534 0.000098154 0.000048893 16 1 0.000031824 -0.000002263 -0.000005347 17 1 0.000003133 -0.000065037 0.000060184 18 1 0.000172408 -0.000056006 -0.000125248 19 1 0.000164474 0.000053838 -0.000100252 20 1 0.000005628 0.000062723 0.000049942 21 1 0.000029396 0.000000664 -0.000011198 22 1 0.000022544 0.000012698 -0.000054512 23 1 0.000025816 -0.000010214 -0.000061103 ------------------------------------------------------------------- Cartesian Forces: Max 0.016354887 RMS 0.003696780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015585823 RMS 0.001843900 Search for a local minimum. Step number 13 out of a maximum of 138 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 5 6 7 8 9 10 11 12 13 DE= -4.35D-06 DEPred=-3.99D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 1.40D-02 DXNew= 2.4000D+00 4.2141D-02 Trust test= 1.09D+00 RLast= 1.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 1 1 0 0 Eigenvalues --- 0.00492 0.00817 0.01108 0.01154 0.01595 Eigenvalues --- 0.01839 0.01857 0.01925 0.02148 0.02290 Eigenvalues --- 0.02391 0.02530 0.03265 0.03774 0.04074 Eigenvalues --- 0.04481 0.04902 0.05059 0.05511 0.06160 Eigenvalues --- 0.07248 0.07664 0.07871 0.11592 0.13383 Eigenvalues --- 0.14362 0.14838 0.15212 0.15719 0.15773 Eigenvalues --- 0.16341 0.19870 0.20134 0.20989 0.23514 Eigenvalues --- 0.24582 0.24810 0.25012 0.28592 0.30991 Eigenvalues --- 0.31045 0.31210 0.31407 0.31966 0.33064 Eigenvalues --- 0.33552 0.33633 0.33681 0.33691 0.34196 Eigenvalues --- 0.35337 0.36143 0.39666 0.42230 0.43005 Eigenvalues --- 0.46745 0.52225 0.53305 0.65066 0.97005 Eigenvalues --- 1.038021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.43100027D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03667 -0.02672 -0.05082 -0.01199 0.05285 Iteration 1 RMS(Cart)= 0.00055504 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000104 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66197 0.00015 0.00008 0.00010 0.00018 2.66215 R2 2.82085 0.00005 0.00006 -0.00002 0.00004 2.82089 R3 2.30521 0.00011 0.00007 0.00004 0.00011 2.30532 R4 2.66462 0.00015 0.00009 0.00012 0.00021 2.66482 R5 2.81618 0.00002 0.00007 -0.00003 0.00004 2.81621 R6 2.30526 0.00010 0.00007 0.00003 0.00010 2.30536 R7 2.62346 0.00000 0.00009 0.00022 0.00031 2.62377 R8 2.06219 -0.00010 0.00003 -0.00002 0.00000 2.06220 R9 4.24471 0.01298 0.00000 0.00000 0.00000 4.24471 R10 2.06413 0.00020 0.00006 -0.00002 0.00004 2.06417 R11 4.15740 0.01559 0.00000 0.00000 0.00000 4.15740 R12 4.11870 0.00046 0.00059 0.00170 0.00229 4.12099 R13 4.12340 0.00099 0.00053 0.00208 0.00261 4.12601 R14 2.59861 -0.00007 -0.00005 0.00017 0.00012 2.59873 R15 2.67671 -0.00004 -0.00012 -0.00001 -0.00013 2.67658 R16 2.08023 0.00003 0.00001 0.00011 0.00011 2.08035 R17 2.81476 -0.00022 -0.00022 0.00013 -0.00009 2.81467 R18 2.08411 -0.00005 -0.00010 -0.00010 -0.00020 2.08390 R19 2.87676 0.00001 -0.00016 0.00002 -0.00014 2.87662 R20 2.12190 0.00037 -0.00013 -0.00044 -0.00057 2.12132 R21 2.12882 0.00004 0.00003 0.00013 0.00016 2.12899 R22 2.81262 -0.00005 -0.00021 0.00019 -0.00002 2.81260 R23 2.12201 0.00028 -0.00009 -0.00039 -0.00048 2.12152 R24 2.12906 0.00003 0.00002 0.00012 0.00014 2.12920 R25 2.59544 0.00010 -0.00003 0.00012 0.00009 2.59552 R26 2.08327 -0.00005 -0.00009 -0.00010 -0.00020 2.08308 R27 2.08033 0.00003 0.00001 0.00010 0.00011 2.08045 A1 1.89862 -0.00004 0.00002 0.00001 0.00003 1.89865 A2 2.03267 -0.00003 -0.00002 -0.00026 -0.00028 2.03239 A3 2.35177 0.00007 0.00000 0.00024 0.00024 2.35201 A4 1.88117 0.00002 -0.00002 -0.00002 -0.00004 1.88114 A5 1.89816 -0.00007 0.00000 0.00003 0.00004 1.89819 A6 2.03055 -0.00002 -0.00003 -0.00030 -0.00033 2.03022 A7 2.35432 0.00010 0.00002 0.00026 0.00028 2.35460 A8 1.87490 0.00009 0.00000 -0.00003 -0.00003 1.87487 A9 2.11433 0.00017 -0.00030 0.00019 -0.00010 2.11423 A10 2.23529 -0.00023 0.00007 -0.00015 -0.00008 2.23521 A11 1.87191 0.00001 -0.00001 0.00001 0.00000 1.87191 A12 2.11062 0.00017 -0.00032 0.00019 -0.00012 2.11050 A13 2.22980 -0.00008 0.00007 -0.00019 -0.00011 2.22969 A14 1.89624 0.00060 -0.00029 -0.00047 -0.00077 1.89548 A15 1.87720 0.00059 -0.00024 -0.00044 -0.00069 1.87651 A16 2.06925 -0.00008 0.00000 0.00007 0.00007 2.06932 A17 2.11617 0.00005 0.00001 0.00002 0.00003 2.11620 A18 2.08324 0.00001 0.00006 -0.00020 -0.00014 2.08310 A19 2.11195 -0.00004 -0.00007 -0.00015 -0.00022 2.11173 A20 2.10067 0.00007 0.00002 0.00029 0.00031 2.10098 A21 2.02339 0.00001 0.00003 0.00027 0.00031 2.02369 A22 1.98893 0.00021 0.00005 0.00005 0.00011 1.98904 A23 1.92496 0.00063 -0.00027 -0.00011 -0.00038 1.92458 A24 1.86937 -0.00063 -0.00002 -0.00025 -0.00027 1.86910 A25 1.91812 -0.00060 0.00002 0.00022 0.00025 1.91836 A26 1.90236 0.00032 -0.00009 -0.00015 -0.00024 1.90212 A27 1.85452 0.00006 0.00033 0.00024 0.00057 1.85508 A28 1.98932 -0.00014 0.00002 0.00006 0.00008 1.98941 A29 1.91855 -0.00017 0.00004 0.00020 0.00024 1.91879 A30 1.90232 0.00023 -0.00011 -0.00018 -0.00029 1.90203 A31 1.92458 0.00052 -0.00020 -0.00009 -0.00029 1.92429 A32 1.86949 -0.00024 -0.00003 -0.00023 -0.00026 1.86923 A33 1.85392 -0.00021 0.00030 0.00024 0.00054 1.85446 A34 2.11651 -0.00008 -0.00006 -0.00014 -0.00021 2.11631 A35 2.02467 0.00005 0.00003 0.00025 0.00028 2.02495 A36 2.10328 0.00001 0.00002 0.00022 0.00024 2.10351 A37 2.07057 0.00012 0.00001 0.00007 0.00008 2.07064 A38 2.08240 -0.00007 0.00006 -0.00019 -0.00013 2.08227 A39 2.11640 -0.00004 0.00002 0.00001 0.00002 2.11643 A40 1.74320 0.00276 0.00016 -0.00007 0.00008 1.74328 A41 1.74613 0.00270 0.00023 -0.00001 0.00022 1.74635 D1 -0.00370 0.00006 0.00021 0.00038 0.00059 -0.00311 D2 3.12358 0.00006 -0.00007 -0.00013 -0.00020 3.12338 D3 0.00573 -0.00005 -0.00018 -0.00028 -0.00046 0.00528 D4 2.78073 0.00018 -0.00075 -0.00031 -0.00106 2.77967 D5 -3.11782 -0.00006 0.00017 0.00038 0.00054 -3.11727 D6 -0.34282 0.00017 -0.00040 0.00035 -0.00006 -0.34288 D7 0.00046 -0.00004 -0.00016 -0.00034 -0.00050 -0.00004 D8 -3.12523 -0.00002 -0.00006 0.00011 0.00004 -3.12519 D9 0.00317 0.00000 0.00005 0.00017 0.00022 0.00339 D10 -2.80453 0.00000 0.00062 0.00019 0.00081 -2.80373 D11 3.12465 -0.00002 -0.00007 -0.00041 -0.00048 3.12417 D12 0.31695 -0.00002 0.00050 -0.00039 0.00010 0.31705 D13 -0.00527 0.00003 0.00008 0.00006 0.00014 -0.00513 D14 -2.74742 -0.00029 0.00081 -0.00001 0.00080 -2.74662 D15 2.77202 0.00014 -0.00064 0.00013 -0.00051 2.77151 D16 0.02987 -0.00018 0.00009 0.00006 0.00015 0.03002 D17 -2.39031 -0.00048 -0.00060 0.00063 0.00003 -2.39028 D18 1.15974 -0.00057 0.00014 0.00060 0.00074 1.16048 D19 2.40913 0.00032 0.00059 -0.00103 -0.00044 2.40870 D20 -1.18025 0.00063 -0.00016 -0.00099 -0.00115 -1.18140 D21 0.41284 0.00060 -0.00017 -0.00044 -0.00061 0.41223 D22 -0.41970 -0.00072 -0.00012 0.00100 0.00088 -0.41882 D23 -0.52355 0.00000 -0.00005 0.00004 -0.00001 -0.52356 D24 2.95638 -0.00013 0.00001 -0.00147 -0.00146 2.95492 D25 2.80156 0.00007 -0.00053 0.00079 0.00025 2.80181 D26 -0.00170 -0.00006 -0.00046 -0.00072 -0.00119 -0.00289 D27 0.00784 0.00009 0.00001 -0.00014 -0.00013 0.00771 D28 -2.95823 0.00004 -0.00050 0.00056 0.00006 -2.95817 D29 2.96946 0.00002 0.00047 -0.00085 -0.00038 2.96908 D30 0.00338 -0.00003 -0.00004 -0.00015 -0.00018 0.00320 D31 0.50184 -0.00009 0.00006 0.00013 0.00019 0.50203 D32 2.66873 -0.00023 -0.00008 0.00037 0.00029 2.66902 D33 -1.60351 -0.00018 0.00015 0.00046 0.00061 -1.60290 D34 -2.96386 0.00005 0.00000 0.00158 0.00158 -2.96228 D35 -0.79697 -0.00009 -0.00015 0.00183 0.00168 -0.79529 D36 1.21397 -0.00004 0.00009 0.00191 0.00200 1.21597 D37 -0.00821 0.00017 -0.00001 -0.00020 -0.00021 -0.00842 D38 2.16248 0.00062 -0.00022 -0.00011 -0.00034 2.16215 D39 -2.09538 0.00041 0.00010 0.00018 0.00028 -2.09510 D40 -2.17878 -0.00035 0.00029 -0.00027 0.00003 -2.17875 D41 -0.00809 0.00010 0.00008 -0.00018 -0.00010 -0.00819 D42 2.01723 -0.00011 0.00040 0.00012 0.00052 2.01775 D43 2.07859 -0.00027 -0.00006 -0.00059 -0.00065 2.07794 D44 -2.03390 0.00018 -0.00028 -0.00050 -0.00078 -2.03469 D45 -0.00858 -0.00003 0.00004 -0.00021 -0.00016 -0.00875 D46 -0.57643 -0.00136 0.00008 -0.00050 -0.00042 -0.57685 D47 1.63073 -0.00106 -0.00003 -0.00035 -0.00038 1.63035 D48 -2.59670 -0.00096 0.00006 -0.00029 -0.00022 -2.59693 D49 -0.48557 -0.00009 -0.00004 0.00012 0.00007 -0.48549 D50 2.95009 -0.00004 -0.00001 -0.00114 -0.00115 2.94894 D51 -2.65302 -0.00017 0.00005 -0.00013 -0.00008 -2.65310 D52 0.78263 -0.00012 0.00008 -0.00138 -0.00131 0.78133 D53 1.62006 -0.00006 -0.00019 -0.00024 -0.00043 1.61963 D54 -1.22747 -0.00001 -0.00016 -0.00149 -0.00165 -1.22912 D55 -1.60297 0.00057 0.00002 0.00003 0.00004 -1.60292 D56 0.60473 0.00064 -0.00007 0.00019 0.00012 0.60485 D57 2.62463 0.00050 -0.00004 0.00001 -0.00004 2.62459 D58 0.50796 -0.00001 0.00004 0.00007 0.00011 0.50806 D59 -2.81272 0.00004 0.00057 -0.00068 -0.00011 -2.81283 D60 -2.94080 -0.00006 0.00001 0.00138 0.00139 -2.93941 D61 0.02171 -0.00001 0.00053 0.00064 0.00117 0.02288 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002673 0.001800 NO RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-6.610206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299699 0.060393 0.621427 2 8 0 2.122123 -1.072516 0.778637 3 6 0 1.306523 -2.216666 0.659149 4 6 0 -0.097543 -1.780945 0.414879 5 6 0 -0.103166 -0.392795 0.387116 6 1 0 -0.937062 -2.453701 0.597836 7 1 0 -0.947066 0.276330 0.569471 8 8 0 1.863727 -3.294148 0.788831 9 8 0 1.846973 1.146504 0.716667 10 6 0 0.813612 -0.416284 -2.142631 11 6 0 -0.314681 0.239740 -1.709348 12 6 0 -1.664488 -0.369898 -1.866992 13 6 0 -1.660232 -1.892108 -1.858339 14 6 0 -0.306947 -2.492473 -1.705333 15 6 0 0.818204 -1.832644 -2.135611 16 1 0 1.754210 0.125497 -2.326130 17 1 0 -0.294307 1.328375 -1.534644 18 1 0 -2.360047 0.015026 -1.074424 19 1 0 -2.347080 -2.272317 -1.055812 20 1 0 -0.278436 -3.576157 -1.505529 21 1 0 1.763357 -2.369319 -2.310839 22 1 0 -2.079670 -2.265263 -2.835241 23 1 0 -2.077339 -0.010158 -2.851570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408750 0.000000 3 C 2.277382 1.410164 0.000000 4 C 2.320662 2.358200 1.490276 0.000000 5 C 1.492753 2.359496 2.321149 1.388439 0.000000 6 H 3.365164 3.361395 2.256905 1.091269 2.233186 7 H 2.257716 3.359026 3.361806 2.231136 1.092314 8 O 3.405745 2.236632 1.219943 2.505236 3.528157 9 O 1.219924 2.236872 3.406803 3.527346 2.506209 10 C 2.846668 3.267514 3.366646 3.038645 2.690846 11 C 2.840933 3.721572 3.777832 2.939840 2.200000 12 C 3.894070 4.672413 4.314956 3.106977 2.742125 13 C 4.326973 4.683117 3.904449 2.760775 3.116803 14 C 3.809494 3.753234 2.875783 2.246202 2.971282 15 C 3.378858 3.281895 2.862972 2.710399 3.047332 16 H 2.983104 3.348159 3.820738 3.817937 3.328689 17 H 2.966020 4.117606 4.465725 3.675218 2.586913 18 H 4.033821 4.970556 4.629197 3.249994 2.719546 19 H 4.642593 4.977801 4.036460 2.732178 3.263403 20 H 4.498771 4.153109 3.007680 2.635047 3.707642 21 H 3.836230 3.369758 3.008791 3.352413 3.830080 22 H 5.364454 5.669023 4.866151 3.837535 4.218565 23 H 4.844696 5.651769 5.352042 4.210103 3.812198 6 7 8 9 10 6 H 0.000000 7 H 2.730197 0.000000 8 O 2.930401 4.549395 0.000000 9 O 4.552631 2.930106 4.441270 0.000000 10 C 3.837459 3.306841 4.240084 3.418438 0.000000 11 C 3.600706 2.365220 4.845072 3.373502 1.375189 12 C 3.308589 2.620812 5.296502 4.615747 2.493813 13 C 2.621290 3.332415 4.625096 5.307005 2.894612 14 C 2.388124 3.640159 3.402258 4.873151 2.399468 15 C 3.307326 3.857644 3.432415 4.250784 1.416385 16 H 4.737593 3.962846 4.626980 3.210868 1.100873 17 H 4.389158 2.441350 5.605655 3.112323 2.154291 18 H 3.303930 2.183388 5.680019 4.710336 3.376271 19 H 2.180735 3.331244 4.709325 5.693865 3.823089 20 H 2.473427 4.426550 3.151583 5.635515 3.403419 21 H 3.969858 4.758364 3.236254 4.640451 2.178223 22 H 3.623131 4.397107 5.453704 6.298787 3.502786 23 H 4.378303 3.614293 6.290399 5.428665 3.004186 11 12 13 14 15 11 C 0.000000 12 C 1.489459 0.000000 13 C 2.525367 1.522241 0.000000 14 C 2.732227 2.524753 1.488364 0.000000 15 C 2.399979 2.894052 2.494606 1.373492 0.000000 16 H 2.161892 3.484783 3.993490 3.389325 2.178696 17 H 1.102753 2.207257 3.513124 3.824680 3.404539 18 H 2.153404 1.122557 2.177481 3.301638 3.826392 19 H 3.296694 2.177876 1.122662 2.152322 3.373174 20 H 3.821508 3.511679 2.206775 1.102317 2.153940 21 H 3.389280 3.993094 3.486179 2.160547 1.100926 22 H 3.264638 2.168477 1.126725 2.114442 3.012361 23 H 2.115203 1.126611 2.168460 3.257305 3.495457 16 17 18 19 20 16 H 0.000000 17 H 2.503955 0.000000 18 H 4.301869 2.490777 0.000000 19 H 4.917702 4.172307 2.287456 0.000000 20 H 4.302008 4.904644 4.173194 2.486269 0.000000 21 H 2.494879 4.302255 4.921004 4.298860 2.504775 22 H 4.546818 4.218212 2.894616 1.799423 2.594421 23 H 3.869788 2.589435 1.799668 2.900839 4.214763 21 22 23 21 H 0.000000 22 H 3.880036 0.000000 23 H 4.539711 2.255165 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 1.472434 -1.131444 -0.240990 2 8 0 2.151047 0.012974 0.222011 3 6 0 1.458136 1.145865 -0.252323 4 6 0 0.286460 0.690598 -1.052843 5 6 0 0.290816 -0.697803 -1.043516 6 1 0 -0.204472 1.357175 -1.763847 7 1 0 -0.176946 -1.372884 -1.763664 8 8 0 1.927803 2.231481 0.046193 9 8 0 1.954176 -2.209671 0.064895 10 6 0 -0.804475 -0.708118 1.414305 11 6 0 -1.303187 -1.368870 0.316198 12 6 0 -2.396537 -0.776901 -0.503953 13 6 0 -2.417806 0.745186 -0.499814 14 6 0 -1.349283 1.362923 0.331984 15 6 0 -0.824525 0.708116 1.419337 16 1 0 -0.243754 -1.242647 2.196477 17 1 0 -1.145630 -2.454024 0.199235 18 1 0 -2.339853 -1.155633 -1.559169 19 1 0 -2.363190 1.131693 -1.552429 20 1 0 -1.211747 2.450155 0.213178 21 1 0 -0.276279 1.252009 2.203968 22 1 0 -3.404911 1.096725 -0.085624 23 1 0 -3.369619 -1.158162 -0.083235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581684 0.8597433 0.6505333 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7791256410 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) = -0.534789844081E-01 A.U. after 11 cycles Convg = 0.3031D-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 -0.000008281 0.000020370 -0.000004460 2 8 -0.000011980 0.000005444 -0.000014776 3 6 -0.000024834 -0.000026645 0.000027123 4 6 0.001266976 0.004249250 0.012539801 5 6 0.001660320 -0.004924551 0.016243600 6 1 -0.000006902 -0.000024831 0.000023441 7 1 -0.000001818 0.000020931 0.000029816 8 8 0.000001289 0.000018707 -0.000015867 9 8 -0.000001967 -0.000017990 -0.000003495 10 6 -0.000016338 -0.000017081 0.000026943 11 6 -0.001609811 0.004895751 -0.016253798 12 6 -0.000034183 -0.000001151 0.000007860 13 6 -0.000036341 -0.000005509 0.000002935 14 6 -0.001223446 -0.004211976 -0.012579168 15 6 -0.000013770 0.000017121 0.000026996 16 1 -0.000005892 -0.000008966 -0.000002866 17 1 0.000002059 0.000005198 -0.000002573 18 1 0.000021865 -0.000011069 -0.000021424 19 1 0.000043083 0.000016585 -0.000015238 20 1 0.000000512 -0.000005001 -0.000002721 21 1 -0.000006624 0.000009169 -0.000004793 22 1 0.000001463 0.000001156 -0.000002405 23 1 0.000004619 -0.000004914 -0.000004931 ------------------------------------------------------------------- Cartesian Forces: Max 0.016253798 RMS 0.003683108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015578809 RMS 0.001842547 Search for a local minimum. Step number 14 out of a maximum of 138 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 5 6 7 8 9 10 11 12 13 14 DE= -7.33D-07 DEPred=-6.61D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.96D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 0 0 1 1 1 0 0 Eigenvalues --- 0.00488 0.00789 0.01110 0.01155 0.01594 Eigenvalues --- 0.01814 0.01843 0.01967 0.02148 0.02291 Eigenvalues --- 0.02386 0.02560 0.03274 0.03770 0.04071 Eigenvalues --- 0.04503 0.04921 0.05043 0.05502 0.05738 Eigenvalues --- 0.07249 0.07570 0.07873 0.11543 0.13366 Eigenvalues --- 0.13814 0.14844 0.15220 0.15718 0.15750 Eigenvalues --- 0.16342 0.19896 0.20181 0.20997 0.23520 Eigenvalues --- 0.24533 0.24767 0.25011 0.28497 0.30991 Eigenvalues --- 0.31040 0.31097 0.31376 0.31477 0.33077 Eigenvalues --- 0.33552 0.33633 0.33681 0.34068 0.34272 Eigenvalues --- 0.35408 0.36231 0.39707 0.42875 0.43056 Eigenvalues --- 0.47059 0.52236 0.53436 0.64638 0.97008 Eigenvalues --- 1.051321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.38799824D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07620 -0.06662 -0.00785 -0.01220 0.01047 Iteration 1 RMS(Cart)= 0.00023595 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66215 0.00004 0.00002 -0.00002 0.00000 2.66215 R2 2.82089 -0.00002 0.00000 -0.00007 -0.00007 2.82083 R3 2.30532 -0.00002 0.00001 -0.00002 -0.00001 2.30531 R4 2.66482 0.00003 0.00002 0.00000 0.00002 2.66484 R5 2.81621 -0.00005 0.00000 -0.00008 -0.00008 2.81613 R6 2.30536 -0.00002 0.00001 -0.00002 -0.00001 2.30535 R7 2.62377 -0.00016 0.00002 0.00001 0.00003 2.62379 R8 2.06220 -0.00011 0.00000 0.00005 0.00004 2.06224 R9 4.24471 0.01297 0.00000 0.00000 0.00000 4.24471 R10 2.06417 0.00018 0.00000 0.00005 0.00004 2.06422 R11 4.15740 0.01558 0.00000 0.00000 0.00000 4.15740 R12 4.12099 0.00042 0.00019 0.00025 0.00045 4.12144 R13 4.12601 0.00096 0.00021 0.00052 0.00073 4.12674 R14 2.59873 -0.00011 0.00001 -0.00004 -0.00003 2.59870 R15 2.67658 0.00000 0.00000 -0.00012 -0.00012 2.67646 R16 2.08035 -0.00001 0.00001 -0.00002 -0.00001 2.08034 R17 2.81467 -0.00014 -0.00002 0.00005 0.00003 2.81470 R18 2.08390 0.00000 -0.00002 0.00002 -0.00001 2.08389 R19 2.87662 0.00006 -0.00002 0.00001 -0.00001 2.87661 R20 2.12132 0.00054 -0.00005 -0.00007 -0.00012 2.12121 R21 2.12899 0.00000 0.00001 0.00001 0.00001 2.12900 R22 2.81260 0.00000 -0.00002 0.00003 0.00001 2.81261 R23 2.12152 0.00041 -0.00004 -0.00009 -0.00013 2.12139 R24 2.12920 0.00000 0.00001 0.00000 0.00001 2.12921 R25 2.59552 0.00008 0.00001 -0.00003 -0.00003 2.59550 R26 2.08308 0.00000 -0.00002 0.00001 -0.00001 2.08307 R27 2.08045 -0.00001 0.00001 -0.00002 -0.00001 2.08043 A1 1.89865 -0.00004 0.00001 -0.00004 -0.00003 1.89862 A2 2.03239 0.00001 -0.00003 -0.00002 -0.00004 2.03234 A3 2.35201 0.00003 0.00002 0.00006 0.00008 2.35209 A4 1.88114 0.00002 -0.00001 0.00005 0.00004 1.88117 A5 1.89819 -0.00008 0.00001 -0.00004 -0.00004 1.89816 A6 2.03022 0.00003 -0.00003 -0.00002 -0.00006 2.03017 A7 2.35460 0.00005 0.00002 0.00007 0.00010 2.35470 A8 1.87487 0.00009 0.00000 0.00002 0.00002 1.87489 A9 2.11423 0.00015 -0.00004 0.00002 -0.00002 2.11421 A10 2.23521 -0.00022 -0.00001 -0.00002 -0.00002 2.23519 A11 1.87191 0.00001 0.00000 0.00001 0.00002 1.87193 A12 2.11050 0.00016 -0.00003 0.00004 0.00000 2.11050 A13 2.22969 -0.00006 0.00000 -0.00004 -0.00004 2.22964 A14 1.89548 0.00061 -0.00012 -0.00024 -0.00036 1.89511 A15 1.87651 0.00059 -0.00012 -0.00022 -0.00034 1.87617 A16 2.06932 -0.00008 0.00001 0.00004 0.00005 2.06938 A17 2.11620 0.00004 0.00000 0.00004 0.00003 2.11623 A18 2.08310 0.00003 0.00000 -0.00004 -0.00005 2.08305 A19 2.11173 -0.00001 -0.00004 -0.00004 -0.00008 2.11165 A20 2.10098 0.00005 0.00003 -0.00002 0.00001 2.10099 A21 2.02369 -0.00001 0.00003 0.00002 0.00005 2.02375 A22 1.98904 0.00018 0.00002 0.00000 0.00002 1.98906 A23 1.92458 0.00068 -0.00003 -0.00008 -0.00011 1.92447 A24 1.86910 -0.00063 -0.00004 0.00001 -0.00003 1.86907 A25 1.91836 -0.00062 0.00003 0.00002 0.00005 1.91842 A26 1.90212 0.00033 -0.00004 -0.00004 -0.00008 1.90204 A27 1.85508 0.00004 0.00007 0.00009 0.00015 1.85523 A28 1.98941 -0.00016 0.00001 0.00000 0.00001 1.98942 A29 1.91879 -0.00018 0.00003 0.00001 0.00004 1.91883 A30 1.90203 0.00025 -0.00004 -0.00001 -0.00005 1.90198 A31 1.92429 0.00056 -0.00003 -0.00010 -0.00012 1.92417 A32 1.86923 -0.00024 -0.00004 0.00002 -0.00002 1.86921 A33 1.85446 -0.00024 0.00007 0.00008 0.00014 1.85460 A34 2.11631 -0.00005 -0.00004 -0.00001 -0.00005 2.11626 A35 2.02495 0.00003 0.00003 0.00001 0.00004 2.02499 A36 2.10351 0.00000 0.00002 -0.00001 0.00002 2.10353 A37 2.07064 0.00011 0.00001 0.00004 0.00005 2.07070 A38 2.08227 -0.00006 0.00000 -0.00005 -0.00005 2.08222 A39 2.11643 -0.00004 0.00000 0.00004 0.00003 2.11646 A40 1.74328 0.00272 0.00003 0.00011 0.00013 1.74342 A41 1.74635 0.00264 0.00004 0.00016 0.00020 1.74655 D1 -0.00311 0.00003 0.00010 -0.00012 -0.00002 -0.00313 D2 3.12338 0.00008 -0.00007 0.00007 0.00000 3.12338 D3 0.00528 -0.00003 -0.00011 0.00010 0.00000 0.00527 D4 2.77967 0.00020 -0.00018 0.00010 -0.00008 2.77959 D5 -3.11727 -0.00009 0.00011 -0.00014 -0.00003 -3.11730 D6 -0.34288 0.00015 0.00003 -0.00013 -0.00010 -0.34299 D7 -0.00004 -0.00002 -0.00005 0.00009 0.00004 0.00000 D8 -3.12519 -0.00002 -0.00005 -0.00015 -0.00020 -3.12539 D9 0.00339 -0.00001 -0.00001 -0.00003 -0.00004 0.00335 D10 -2.80373 -0.00001 0.00011 -0.00008 0.00003 -2.80370 D11 3.12417 0.00001 -0.00002 0.00028 0.00026 3.12443 D12 0.31705 0.00000 0.00011 0.00022 0.00033 0.31738 D13 -0.00513 0.00002 0.00007 -0.00005 0.00003 -0.00510 D14 -2.74662 -0.00030 0.00016 -0.00007 0.00009 -2.74653 D15 2.77151 0.00013 -0.00008 0.00002 -0.00005 2.77146 D16 0.03002 -0.00019 0.00002 0.00000 0.00002 0.03004 D17 -2.39028 -0.00045 -0.00005 0.00024 0.00019 -2.39009 D18 1.16048 -0.00055 0.00011 0.00016 0.00027 1.16075 D19 2.40870 0.00030 -0.00007 -0.00040 -0.00047 2.40822 D20 -1.18140 0.00062 -0.00016 -0.00038 -0.00055 -1.18195 D21 0.41223 0.00064 -0.00008 0.00005 -0.00003 0.41220 D22 -0.41882 -0.00072 0.00011 0.00037 0.00048 -0.41834 D23 -0.52356 -0.00002 -0.00002 0.00004 0.00002 -0.52354 D24 2.95492 -0.00011 -0.00010 0.00017 0.00007 2.95499 D25 2.80181 0.00005 -0.00004 -0.00017 -0.00021 2.80160 D26 -0.00289 -0.00005 -0.00012 -0.00004 -0.00016 -0.00305 D27 0.00771 0.00009 -0.00001 -0.00003 -0.00004 0.00766 D28 -2.95817 0.00004 -0.00004 -0.00023 -0.00027 -2.95844 D29 2.96908 0.00003 0.00001 0.00018 0.00019 2.96927 D30 0.00320 -0.00002 -0.00002 -0.00002 -0.00004 0.00316 D31 0.50203 -0.00008 0.00003 0.00004 0.00007 0.50210 D32 2.66902 -0.00022 0.00006 0.00001 0.00007 2.66909 D33 -1.60290 -0.00018 0.00010 0.00007 0.00017 -1.60272 D34 -2.96228 0.00002 0.00011 -0.00010 0.00002 -2.96227 D35 -0.79529 -0.00012 0.00014 -0.00013 0.00001 -0.79528 D36 1.21597 -0.00008 0.00018 -0.00006 0.00012 1.21609 D37 -0.00842 0.00018 -0.00002 -0.00012 -0.00014 -0.00856 D38 2.16215 0.00065 -0.00002 -0.00024 -0.00026 2.16189 D39 -2.09510 0.00041 0.00005 -0.00015 -0.00009 -2.09519 D40 -2.17875 -0.00038 -0.00001 -0.00004 -0.00005 -2.17880 D41 -0.00819 0.00010 -0.00001 -0.00015 -0.00017 -0.00835 D42 2.01775 -0.00014 0.00006 -0.00006 0.00000 2.01775 D43 2.07794 -0.00026 -0.00009 -0.00013 -0.00022 2.07772 D44 -2.03469 0.00021 -0.00009 -0.00025 -0.00033 -2.03502 D45 -0.00875 -0.00003 -0.00002 -0.00015 -0.00017 -0.00892 D46 -0.57685 -0.00135 -0.00007 -0.00012 -0.00019 -0.57704 D47 1.63035 -0.00107 -0.00005 -0.00016 -0.00020 1.63015 D48 -2.59693 -0.00098 -0.00004 -0.00014 -0.00018 -2.59711 D49 -0.48549 -0.00011 -0.00001 0.00014 0.00013 -0.48536 D50 2.94894 -0.00002 -0.00008 0.00017 0.00009 2.94903 D51 -2.65310 -0.00018 -0.00004 0.00021 0.00016 -2.65294 D52 0.78133 -0.00010 -0.00011 0.00024 0.00013 0.78145 D53 1.61963 -0.00006 -0.00009 0.00015 0.00006 1.61970 D54 -1.22912 0.00003 -0.00015 0.00018 0.00003 -1.22909 D55 -1.60292 0.00058 0.00001 -0.00002 -0.00001 -1.60293 D56 0.60485 0.00064 0.00004 -0.00008 -0.00005 0.60480 D57 2.62459 0.00051 0.00001 -0.00006 -0.00005 2.62454 D58 0.50806 0.00001 0.00003 -0.00005 -0.00002 0.50804 D59 -2.81283 0.00006 0.00006 0.00014 0.00020 -2.81262 D60 -2.93941 -0.00008 0.00010 -0.00008 0.00002 -2.93940 D61 0.02288 -0.00003 0.00013 0.00012 0.00024 0.02312 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001193 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-5.278412D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4088 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4928 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2199 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4102 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4903 -DE/DX = -0.0001 ! ! R6 R(3,8) 1.2199 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3884 -DE/DX = -0.0002 ! ! R8 R(4,6) 1.0913 -DE/DX = -0.0001 ! ! R9 R(4,14) 2.2462 -DE/DX = 0.013 ! ! R10 R(5,7) 1.0923 -DE/DX = 0.0002 ! ! R11 R(5,11) 2.2 -DE/DX = 0.0156 ! ! R12 R(6,19) 2.1807 -DE/DX = 0.0004 ! ! R13 R(7,18) 2.1834 -DE/DX = 0.001 ! ! R14 R(10,11) 1.3752 -DE/DX = -0.0001 ! ! R15 R(10,15) 1.4164 -DE/DX = 0.0 ! ! R16 R(10,16) 1.1009 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4895 -DE/DX = -0.0001 ! ! R18 R(11,17) 1.1028 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5222 -DE/DX = 0.0001 ! ! R20 R(12,18) 1.1226 -DE/DX = 0.0005 ! ! R21 R(12,23) 1.1266 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4884 -DE/DX = 0.0 ! ! R23 R(13,19) 1.1227 -DE/DX = 0.0004 ! ! R24 R(13,22) 1.1267 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3735 -DE/DX = 0.0001 ! ! R26 R(14,20) 1.1023 -DE/DX = 0.0 ! ! R27 R(15,21) 1.1009 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.7847 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.4471 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.7604 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.7812 -DE/DX = 0.0 ! ! A5 A(2,3,4) 108.7585 -DE/DX = -0.0001 ! ! A6 A(2,3,8) 116.3233 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.9089 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.4221 -DE/DX = 0.0001 ! ! A9 A(3,4,6) 121.1363 -DE/DX = 0.0001 ! ! A10 A(5,4,6) 128.0682 -DE/DX = -0.0002 ! ! A11 A(1,5,4) 107.2526 -DE/DX = 0.0 ! ! A12 A(1,5,7) 120.9227 -DE/DX = 0.0002 ! ! A13 A(4,5,7) 127.7516 -DE/DX = -0.0001 ! ! A14 A(4,6,19) 108.6029 -DE/DX = 0.0006 ! ! A15 A(5,7,18) 107.5159 -DE/DX = 0.0006 ! ! A16 A(11,10,15) 118.5635 -DE/DX = -0.0001 ! ! A17 A(11,10,16) 121.2491 -DE/DX = 0.0 ! ! A18 A(15,10,16) 119.3527 -DE/DX = 0.0 ! ! A19 A(10,11,12) 120.9931 -DE/DX = 0.0 ! ! A20 A(10,11,17) 120.3773 -DE/DX = 0.0 ! ! A21 A(12,11,17) 115.9491 -DE/DX = 0.0 ! ! A22 A(11,12,13) 113.9637 -DE/DX = 0.0002 ! ! A23 A(11,12,18) 110.2703 -DE/DX = 0.0007 ! ! A24 A(11,12,23) 107.0914 -DE/DX = -0.0006 ! ! A25 A(13,12,18) 109.9141 -DE/DX = -0.0006 ! ! A26 A(13,12,23) 108.9835 -DE/DX = 0.0003 ! ! A27 A(18,12,23) 106.2884 -DE/DX = 0.0 ! ! A28 A(12,13,14) 113.9846 -DE/DX = -0.0002 ! ! A29 A(12,13,19) 109.9386 -DE/DX = -0.0002 ! ! A30 A(12,13,22) 108.9783 -DE/DX = 0.0002 ! ! A31 A(14,13,19) 110.2539 -DE/DX = 0.0006 ! ! A32 A(14,13,22) 107.0987 -DE/DX = -0.0002 ! ! A33 A(19,13,22) 106.2527 -DE/DX = -0.0002 ! ! A34 A(13,14,15) 121.2556 -DE/DX = -0.0001 ! ! A35 A(13,14,20) 116.0213 -DE/DX = 0.0 ! ! A36 A(15,14,20) 120.5225 -DE/DX = 0.0 ! ! A37 A(10,15,14) 118.6391 -DE/DX = 0.0001 ! ! A38 A(10,15,21) 119.3052 -DE/DX = -0.0001 ! ! A39 A(14,15,21) 121.2624 -DE/DX = 0.0 ! ! A40 A(7,18,12) 99.8828 -DE/DX = 0.0027 ! ! A41 A(6,19,13) 100.0585 -DE/DX = 0.0026 ! ! D1 D(5,1,2,3) -0.1783 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 178.9565 -DE/DX = 0.0001 ! ! D3 D(2,1,5,4) 0.3024 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 159.2633 -DE/DX = 0.0002 ! ! D5 D(9,1,5,4) -178.6066 -DE/DX = -0.0001 ! ! D6 D(9,1,5,7) -19.6457 -DE/DX = 0.0001 ! ! D7 D(1,2,3,4) -0.0024 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -179.0601 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.1942 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) -160.6418 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 179.0017 -DE/DX = 0.0 ! ! D12 D(8,3,4,6) 18.1657 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) -0.2939 -DE/DX = 0.0 ! ! D14 D(3,4,5,7) -157.3698 -DE/DX = -0.0003 ! ! D15 D(6,4,5,1) 158.7959 -DE/DX = 0.0001 ! ! D16 D(6,4,5,7) 1.72 -DE/DX = -0.0002 ! ! D17 D(3,4,6,19) -136.9531 -DE/DX = -0.0005 ! ! D18 D(5,4,6,19) 66.4903 -DE/DX = -0.0005 ! ! D19 D(1,5,7,18) 138.0081 -DE/DX = 0.0003 ! ! D20 D(4,5,7,18) -67.6894 -DE/DX = 0.0006 ! ! D21 D(4,6,19,13) 23.6189 -DE/DX = 0.0006 ! ! D22 D(5,7,18,12) -23.9965 -DE/DX = -0.0007 ! ! D23 D(15,10,11,12) -29.9979 -DE/DX = 0.0 ! ! D24 D(15,10,11,17) 169.3045 -DE/DX = -0.0001 ! ! D25 D(16,10,11,12) 160.5321 -DE/DX = 0.0 ! ! D26 D(16,10,11,17) -0.1655 -DE/DX = 0.0 ! ! D27 D(11,10,15,14) 0.4415 -DE/DX = 0.0001 ! ! D28 D(11,10,15,21) -169.4906 -DE/DX = 0.0 ! ! D29 D(16,10,15,14) 170.1155 -DE/DX = 0.0 ! ! D30 D(16,10,15,21) 0.1834 -DE/DX = 0.0 ! ! D31 D(10,11,12,13) 28.7641 -DE/DX = -0.0001 ! ! D32 D(10,11,12,18) 152.9237 -DE/DX = -0.0002 ! ! D33 D(10,11,12,23) -91.8394 -DE/DX = -0.0002 ! ! D34 D(17,11,12,13) -169.7264 -DE/DX = 0.0 ! ! D35 D(17,11,12,18) -45.5667 -DE/DX = -0.0001 ! ! D36 D(17,11,12,23) 69.6702 -DE/DX = -0.0001 ! ! D37 D(11,12,13,14) -0.4822 -DE/DX = 0.0002 ! ! D38 D(11,12,13,19) 123.8819 -DE/DX = 0.0007 ! ! D39 D(11,12,13,22) -120.0405 -DE/DX = 0.0004 ! ! D40 D(18,12,13,14) -124.8332 -DE/DX = -0.0004 ! ! D41 D(18,12,13,19) -0.4691 -DE/DX = 0.0001 ! ! D42 D(18,12,13,22) 115.6085 -DE/DX = -0.0001 ! ! D43 D(23,12,13,14) 119.057 -DE/DX = -0.0003 ! ! D44 D(23,12,13,19) -116.5789 -DE/DX = 0.0002 ! ! D45 D(23,12,13,22) -0.5013 -DE/DX = 0.0 ! ! D46 D(11,12,18,7) -33.051 -DE/DX = -0.0014 ! ! D47 D(13,12,18,7) 93.4121 -DE/DX = -0.0011 ! ! D48 D(23,12,18,7) -148.7929 -DE/DX = -0.001 ! ! D49 D(12,13,14,15) -27.8167 -DE/DX = -0.0001 ! ! D50 D(12,13,14,20) 168.9616 -DE/DX = 0.0 ! ! D51 D(19,13,14,15) -152.0116 -DE/DX = -0.0002 ! ! D52 D(19,13,14,20) 44.7667 -DE/DX = -0.0001 ! ! D53 D(22,13,14,15) 92.7981 -DE/DX = -0.0001 ! ! D54 D(22,13,14,20) -70.4236 -DE/DX = 0.0 ! ! D55 D(12,13,19,6) -91.8408 -DE/DX = 0.0006 ! ! D56 D(14,13,19,6) 34.6552 -DE/DX = 0.0006 ! ! D57 D(22,13,19,6) 150.3778 -DE/DX = 0.0005 ! ! D58 D(13,14,15,10) 29.1098 -DE/DX = 0.0 ! ! D59 D(13,14,15,21) -161.1631 -DE/DX = 0.0001 ! ! D60 D(20,14,15,10) -168.416 -DE/DX = -0.0001 ! ! D61 D(20,14,15,21) 1.311 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299699 0.060393 0.621427 2 8 0 2.122123 -1.072516 0.778637 3 6 0 1.306523 -2.216666 0.659149 4 6 0 -0.097543 -1.780945 0.414879 5 6 0 -0.103166 -0.392795 0.387116 6 1 0 -0.937062 -2.453701 0.597836 7 1 0 -0.947066 0.276330 0.569471 8 8 0 1.863727 -3.294148 0.788831 9 8 0 1.846973 1.146504 0.716667 10 6 0 0.813612 -0.416284 -2.142631 11 6 0 -0.314681 0.239740 -1.709348 12 6 0 -1.664488 -0.369898 -1.866992 13 6 0 -1.660232 -1.892108 -1.858339 14 6 0 -0.306947 -2.492473 -1.705333 15 6 0 0.818204 -1.832644 -2.135611 16 1 0 1.754210 0.125497 -2.326130 17 1 0 -0.294307 1.328375 -1.534644 18 1 0 -2.360047 0.015026 -1.074424 19 1 0 -2.347080 -2.272317 -1.055812 20 1 0 -0.278436 -3.576157 -1.505529 21 1 0 1.763357 -2.369319 -2.310839 22 1 0 -2.079670 -2.265263 -2.835241 23 1 0 -2.077339 -0.010158 -2.851570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408750 0.000000 3 C 2.277382 1.410164 0.000000 4 C 2.320662 2.358200 1.490276 0.000000 5 C 1.492753 2.359496 2.321149 1.388439 0.000000 6 H 3.365164 3.361395 2.256905 1.091269 2.233186 7 H 2.257716 3.359026 3.361806 2.231136 1.092314 8 O 3.405745 2.236632 1.219943 2.505236 3.528157 9 O 1.219924 2.236872 3.406803 3.527346 2.506209 10 C 2.846668 3.267514 3.366646 3.038645 2.690846 11 C 2.840933 3.721572 3.777832 2.939840 2.200000 12 C 3.894070 4.672413 4.314956 3.106977 2.742125 13 C 4.326973 4.683117 3.904449 2.760775 3.116803 14 C 3.809494 3.753234 2.875783 2.246202 2.971282 15 C 3.378858 3.281895 2.862972 2.710399 3.047332 16 H 2.983104 3.348159 3.820738 3.817937 3.328689 17 H 2.966020 4.117606 4.465725 3.675218 2.586913 18 H 4.033821 4.970556 4.629197 3.249994 2.719546 19 H 4.642593 4.977801 4.036460 2.732178 3.263403 20 H 4.498771 4.153109 3.007680 2.635047 3.707642 21 H 3.836230 3.369758 3.008791 3.352413 3.830080 22 H 5.364454 5.669023 4.866151 3.837535 4.218565 23 H 4.844696 5.651769 5.352042 4.210103 3.812198 6 7 8 9 10 6 H 0.000000 7 H 2.730197 0.000000 8 O 2.930401 4.549395 0.000000 9 O 4.552631 2.930106 4.441270 0.000000 10 C 3.837459 3.306841 4.240084 3.418438 0.000000 11 C 3.600706 2.365220 4.845072 3.373502 1.375189 12 C 3.308589 2.620812 5.296502 4.615747 2.493813 13 C 2.621290 3.332415 4.625096 5.307005 2.894612 14 C 2.388124 3.640159 3.402258 4.873151 2.399468 15 C 3.307326 3.857644 3.432415 4.250784 1.416385 16 H 4.737593 3.962846 4.626980 3.210868 1.100873 17 H 4.389158 2.441350 5.605655 3.112323 2.154291 18 H 3.303930 2.183388 5.680019 4.710336 3.376271 19 H 2.180735 3.331244 4.709325 5.693865 3.823089 20 H 2.473427 4.426550 3.151583 5.635515 3.403419 21 H 3.969858 4.758364 3.236254 4.640451 2.178223 22 H 3.623131 4.397107 5.453704 6.298787 3.502786 23 H 4.378303 3.614293 6.290399 5.428665 3.004186 11 12 13 14 15 11 C 0.000000 12 C 1.489459 0.000000 13 C 2.525367 1.522241 0.000000 14 C 2.732227 2.524753 1.488364 0.000000 15 C 2.399979 2.894052 2.494606 1.373492 0.000000 16 H 2.161892 3.484783 3.993490 3.389325 2.178696 17 H 1.102753 2.207257 3.513124 3.824680 3.404539 18 H 2.153404 1.122557 2.177481 3.301638 3.826392 19 H 3.296694 2.177876 1.122662 2.152322 3.373174 20 H 3.821508 3.511679 2.206775 1.102317 2.153940 21 H 3.389280 3.993094 3.486179 2.160547 1.100926 22 H 3.264638 2.168477 1.126725 2.114442 3.012361 23 H 2.115203 1.126611 2.168460 3.257305 3.495457 16 17 18 19 20 16 H 0.000000 17 H 2.503955 0.000000 18 H 4.301869 2.490777 0.000000 19 H 4.917702 4.172307 2.287456 0.000000 20 H 4.302008 4.904644 4.173194 2.486269 0.000000 21 H 2.494879 4.302255 4.921004 4.298860 2.504775 22 H 4.546818 4.218212 2.894616 1.799423 2.594421 23 H 3.869788 2.589435 1.799668 2.900839 4.214763 21 22 23 21 H 0.000000 22 H 3.880036 0.000000 23 H 4.539711 2.255165 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 1.472434 -1.131444 -0.240990 2 8 0 2.151047 0.012974 0.222011 3 6 0 1.458136 1.145865 -0.252323 4 6 0 0.286460 0.690598 -1.052843 5 6 0 0.290816 -0.697803 -1.043516 6 1 0 -0.204472 1.357175 -1.763847 7 1 0 -0.176946 -1.372884 -1.763664 8 8 0 1.927803 2.231481 0.046193 9 8 0 1.954176 -2.209671 0.064895 10 6 0 -0.804475 -0.708118 1.414305 11 6 0 -1.303187 -1.368870 0.316198 12 6 0 -2.396537 -0.776901 -0.503953 13 6 0 -2.417806 0.745186 -0.499814 14 6 0 -1.349283 1.362923 0.331984 15 6 0 -0.824525 0.708116 1.419337 16 1 0 -0.243754 -1.242647 2.196477 17 1 0 -1.145630 -2.454024 0.199235 18 1 0 -2.339853 -1.155633 -1.559169 19 1 0 -2.363190 1.131693 -1.552429 20 1 0 -1.211747 2.450155 0.213178 21 1 0 -0.276279 1.252009 2.203968 22 1 0 -3.404911 1.096725 -0.085624 23 1 0 -3.369619 -1.158162 -0.083235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581684 0.8597433 0.6505333 ********************************************************************** 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 -- -1.55588 -1.45786 -1.44428 -1.37020 -1.23725 Alpha occ. eigenvalues -- -1.19027 -1.18610 -0.97102 -0.89670 -0.86548 Alpha occ. eigenvalues -- -0.83370 -0.81562 -0.68267 -0.66123 -0.64571 Alpha occ. eigenvalues -- -0.64472 -0.63076 -0.59995 -0.58999 -0.57232 Alpha occ. eigenvalues -- -0.55407 -0.54907 -0.54427 -0.53104 -0.52138 Alpha occ. eigenvalues -- -0.47742 -0.47214 -0.45758 -0.45472 -0.44426 Alpha occ. eigenvalues -- -0.43202 -0.42559 -0.37351 -0.34355 Alpha virt. eigenvalues -- -0.03801 -0.01797 0.03178 0.05330 0.06590 Alpha virt. eigenvalues -- 0.06711 0.08871 0.10285 0.11535 0.11722 Alpha virt. eigenvalues -- 0.11875 0.13032 0.13724 0.13830 0.14060 Alpha virt. eigenvalues -- 0.14337 0.14626 0.15062 0.15377 0.15489 Alpha virt. eigenvalues -- 0.16174 0.16469 0.17953 0.18562 0.19452 Alpha virt. eigenvalues -- 0.19512 0.22630 0.22955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.679159 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.258010 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201656 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.187174 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.820610 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821055 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.260243 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.260040 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.147889 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.109755 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137252 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.137954 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.105260 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151424 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848175 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861814 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912473 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.912034 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861661 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.848237 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900122 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900560 Mulliken atomic charges: 1 1 C 0.320841 2 O -0.258010 3 C 0.322556 4 C -0.201656 5 C -0.187174 6 H 0.179390 7 H 0.178945 8 O -0.260243 9 O -0.260040 10 C -0.147889 11 C -0.109755 12 C -0.137252 13 C -0.137954 14 C -0.105260 15 C -0.151424 16 H 0.151825 17 H 0.138186 18 H 0.087527 19 H 0.087966 20 H 0.138339 21 H 0.151763 22 H 0.099878 23 H 0.099440 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.320841 2 O -0.258010 3 C 0.322556 4 C -0.022266 5 C -0.008229 8 O -0.260243 9 O -0.260040 10 C 0.003935 11 C 0.028432 12 C 0.049716 13 C 0.049890 14 C 0.033080 15 C 0.000339 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5388 Y= -0.0584 Z= -2.0943 Tot= 5.9218 N-N= 4.687791256410D+02 E-N=-8.396730791273D+02 KE=-4.712740008657D+01 1|1|UNPC-CHWS-LAP72|FOpt|RAM1|ZDO|C10H10O3|ECM10|05-Dec-2012|0||# opt= modredundant am1||diels alder 2 endo freeze||0,1|C,1.2996994806,0.0603 927728,0.6214268472|O,2.1221231361,-1.0725157243,0.7786365857|C,1.3065 233342,-2.2166664394,0.6591487229|C,-0.0975431115,-1.780944866,0.41487 93925|C,-0.1031658403,-0.3927952003,0.387115649|H,-0.9370623774,-2.453 7012804,0.5978361493|H,-0.9470659037,0.2763303846,0.5694705789|O,1.863 7272103,-3.29414815,0.7888309043|O,1.8469726117,1.1465036429,0.7166666 34|C,0.8136117369,-0.4162839827,-2.1426307866|C,-0.3146806682,0.239739 8481,-1.7093484263|C,-1.6644875157,-0.3698976831,-1.8669919274|C,-1.66 02316838,-1.8921078564,-1.8583394088|C,-0.3069472038,-2.492473341,-1.7 053325533|C,0.8182040304,-1.8326436674,-2.1356105708|H,1.7542095468,0. 1254965082,-2.3261303774|H,-0.2943069199,1.3283752802,-1.5346435804|H, -2.3600469666,0.01502576,-1.0744238915|H,-2.3470802364,-2.2723172921,- 1.0558123047|H,-0.2784358753,-3.5761565593,-1.5055288326|H,1.763356769 8,-2.3693186407,-2.3108389007|H,-2.0796702365,-2.2652628861,-2.8352410 644|H,-2.0773393677,-0.0101582577,-2.8515700491||Version=EM64W-G09RevC .01|State=1-A|HF=-0.053479|RMSD=3.031e-009|RMSF=3.683e-003|Dipole=-2.1 409252,-0.0164442,-0.9187767|PG=C01 [X(C10H10O3)]||@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 05 18:20:54 2012.