Entering Link 1 = C:\G09W\l1.exe PID= 5420. 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 01-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Diels-Alder\rr1 210exoopt1.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=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; ---------------------- maleic anhydride opt 1 ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.50491 0.17856 1.02867 O -0.18125 -0.46656 -0.61739 C -0.04943 0.48995 -1.76532 C 0.78451 1.24214 -0.84812 C 0.62297 1.1574 0.9942 H 1.7557 0.93615 -1.17685 H 1.58248 1.06467 1.45857 O -0.36851 0.83696 -2.93208 O -1.14782 -0.07673 2.07989 C -1.43491 2.85604 0.99052 C 0.36362 2.37821 1.78718 C 0.65018 2.571 -0.79545 C -1.20847 2.84898 -0.52862 H -1.92155 1.98082 1.36745 H -2.00428 3.71861 1.26746 H -1.9034 2.13767 -0.9236 H -1.41308 3.81677 -0.93655 H 0.88102 2.72736 -1.82849 H 0.26797 2.31621 2.85109 C 1.35199 3.38529 -0.02837 H 1.88797 4.23477 -0.39716 C 1.24273 3.32354 1.20011 H 1.90045 3.84823 1.86117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7973 estimate D2E/DX2 ! ! R2 R(1,5) 1.4938 estimate D2E/DX2 ! ! R3 R(1,9) 1.2584 estimate D2E/DX2 ! ! R4 R(2,3) 1.5 estimate D2E/DX2 ! ! R5 R(3,4) 1.45 estimate D2E/DX2 ! ! R6 R(3,8) 1.2584 estimate D2E/DX2 ! ! R7 R(4,5) 1.8513 estimate D2E/DX2 ! ! R8 R(4,6) 1.07 estimate D2E/DX2 ! ! R9 R(4,12) 1.3367 estimate D2E/DX2 ! ! R10 R(5,7) 1.07 estimate D2E/DX2 ! ! R11 R(5,11) 1.4787 estimate D2E/DX2 ! ! R12 R(10,11) 2.0243 estimate D2E/DX2 ! ! R13 R(10,13) 1.5359 estimate D2E/DX2 ! ! R14 R(10,14) 1.07 estimate D2E/DX2 ! ! R15 R(10,15) 1.07 estimate D2E/DX2 ! ! R16 R(11,19) 1.07 estimate D2E/DX2 ! ! R17 R(11,22) 1.4182 estimate D2E/DX2 ! ! R18 R(12,13) 1.8982 estimate D2E/DX2 ! ! R19 R(12,18) 1.07 estimate D2E/DX2 ! ! R20 R(12,20) 1.3206 estimate D2E/DX2 ! ! R21 R(13,16) 1.07 estimate D2E/DX2 ! ! R22 R(13,17) 1.07 estimate D2E/DX2 ! ! R23 R(20,21) 1.07 estimate D2E/DX2 ! ! R24 R(20,22) 1.2349 estimate D2E/DX2 ! ! R25 R(22,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 94.4791 estimate D2E/DX2 ! ! A2 A(2,1,9) 141.6498 estimate D2E/DX2 ! ! A3 A(5,1,9) 122.5448 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.1969 estimate D2E/DX2 ! ! A5 A(2,3,4) 84.103 estimate D2E/DX2 ! ! A6 A(2,3,8) 149.668 estimate D2E/DX2 ! ! A7 A(4,3,8) 126.105 estimate D2E/DX2 ! ! A8 A(3,4,5) 123.748 estimate D2E/DX2 ! ! A9 A(3,4,6) 100.3309 estimate D2E/DX2 ! ! A10 A(3,4,12) 118.8717 estimate D2E/DX2 ! ! A11 A(5,4,6) 111.829 estimate D2E/DX2 ! ! A12 A(5,4,12) 89.8581 estimate D2E/DX2 ! ! A13 A(6,4,12) 112.8071 estimate D2E/DX2 ! ! A14 A(1,5,4) 96.825 estimate D2E/DX2 ! ! A15 A(1,5,7) 127.6094 estimate D2E/DX2 ! ! A16 A(1,5,11) 113.3406 estimate D2E/DX2 ! ! A17 A(4,5,7) 110.9525 estimate D2E/DX2 ! ! A18 A(4,5,11) 120.7428 estimate D2E/DX2 ! ! A19 A(7,5,11) 89.7764 estimate D2E/DX2 ! ! A20 A(11,10,13) 104.9027 estimate D2E/DX2 ! ! A21 A(11,10,14) 94.1502 estimate D2E/DX2 ! ! A22 A(11,10,15) 124.1398 estimate D2E/DX2 ! ! A23 A(13,10,14) 114.3116 estimate D2E/DX2 ! ! A24 A(13,10,15) 109.7637 estimate D2E/DX2 ! ! A25 A(14,10,15) 109.0385 estimate D2E/DX2 ! ! A26 A(5,11,10) 98.0288 estimate D2E/DX2 ! ! A27 A(5,11,19) 120.0711 estimate D2E/DX2 ! ! A28 A(5,11,22) 102.6868 estimate D2E/DX2 ! ! A29 A(10,11,19) 109.0 estimate D2E/DX2 ! ! A30 A(10,11,22) 103.3267 estimate D2E/DX2 ! ! A31 A(19,11,22) 120.3741 estimate D2E/DX2 ! ! A32 A(4,12,13) 104.4499 estimate D2E/DX2 ! ! A33 A(4,12,18) 94.9078 estimate D2E/DX2 ! ! A34 A(4,12,20) 125.6248 estimate D2E/DX2 ! ! A35 A(13,12,18) 109.0 estimate D2E/DX2 ! ! A36 A(13,12,20) 110.3904 estimate D2E/DX2 ! ! A37 A(18,12,20) 110.8568 estimate D2E/DX2 ! ! A38 A(10,13,12) 106.5029 estimate D2E/DX2 ! ! A39 A(10,13,16) 105.8078 estimate D2E/DX2 ! ! A40 A(10,13,17) 110.1654 estimate D2E/DX2 ! ! A41 A(12,13,16) 119.1238 estimate D2E/DX2 ! ! A42 A(12,13,17) 105.4323 estimate D2E/DX2 ! ! A43 A(16,13,17) 109.655 estimate D2E/DX2 ! ! A44 A(12,20,21) 123.7466 estimate D2E/DX2 ! ! A45 A(12,20,22) 120.0 estimate D2E/DX2 ! ! A46 A(21,20,22) 115.2707 estimate D2E/DX2 ! ! A47 A(11,22,20) 120.0 estimate D2E/DX2 ! ! A48 A(11,22,23) 116.8829 estimate D2E/DX2 ! ! A49 A(20,22,23) 122.3924 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -51.6523 estimate D2E/DX2 ! ! D2 D(9,1,2,3) 142.7231 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 21.6678 estimate D2E/DX2 ! ! D4 D(2,1,5,7) -101.4815 estimate D2E/DX2 ! ! D5 D(2,1,5,11) 149.4284 estimate D2E/DX2 ! ! D6 D(9,1,5,4) -168.8618 estimate D2E/DX2 ! ! D7 D(9,1,5,7) 67.9889 estimate D2E/DX2 ! ! D8 D(9,1,5,11) -41.1011 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 45.2038 estimate D2E/DX2 ! ! D10 D(1,2,3,8) -130.0155 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -26.3218 estimate D2E/DX2 ! ! D12 D(2,3,4,6) 98.8728 estimate D2E/DX2 ! ! D13 D(2,3,4,12) -137.729 estimate D2E/DX2 ! ! D14 D(8,3,4,5) 150.6922 estimate D2E/DX2 ! ! D15 D(8,3,4,6) -84.1133 estimate D2E/DX2 ! ! D16 D(8,3,4,12) 39.285 estimate D2E/DX2 ! ! D17 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,7) 134.7471 estimate D2E/DX2 ! ! D19 D(3,4,5,11) -122.3745 estimate D2E/DX2 ! ! D20 D(6,4,5,1) -119.9973 estimate D2E/DX2 ! ! D21 D(6,4,5,7) 14.7498 estimate D2E/DX2 ! ! D22 D(6,4,5,11) 117.6282 estimate D2E/DX2 ! ! D23 D(12,4,5,1) 125.3838 estimate D2E/DX2 ! ! D24 D(12,4,5,7) -99.869 estimate D2E/DX2 ! ! D25 D(12,4,5,11) 3.0093 estimate D2E/DX2 ! ! D26 D(3,4,12,13) 52.2847 estimate D2E/DX2 ! ! D27 D(3,4,12,18) -58.789 estimate D2E/DX2 ! ! D28 D(3,4,12,20) -178.8651 estimate D2E/DX2 ! ! D29 D(5,4,12,13) -76.9894 estimate D2E/DX2 ! ! D30 D(5,4,12,18) 171.937 estimate D2E/DX2 ! ! D31 D(5,4,12,20) 51.8609 estimate D2E/DX2 ! ! D32 D(6,4,12,13) 169.2864 estimate D2E/DX2 ! ! D33 D(6,4,12,18) 58.2128 estimate D2E/DX2 ! ! D34 D(6,4,12,20) -61.8633 estimate D2E/DX2 ! ! D35 D(1,5,11,10) -51.7853 estimate D2E/DX2 ! ! D36 D(1,5,11,19) 65.7049 estimate D2E/DX2 ! ! D37 D(1,5,11,22) -157.4712 estimate D2E/DX2 ! ! D38 D(4,5,11,10) 62.2461 estimate D2E/DX2 ! ! D39 D(4,5,11,19) 179.7364 estimate D2E/DX2 ! ! D40 D(4,5,11,22) -43.4398 estimate D2E/DX2 ! ! D41 D(7,5,11,10) 176.6864 estimate D2E/DX2 ! ! D42 D(7,5,11,19) -65.8233 estimate D2E/DX2 ! ! D43 D(7,5,11,22) 71.0005 estimate D2E/DX2 ! ! D44 D(13,10,11,5) -51.4764 estimate D2E/DX2 ! ! D45 D(13,10,11,19) -177.1919 estimate D2E/DX2 ! ! D46 D(13,10,11,22) 53.6736 estimate D2E/DX2 ! ! D47 D(14,10,11,5) 65.0404 estimate D2E/DX2 ! ! D48 D(14,10,11,19) -60.6751 estimate D2E/DX2 ! ! D49 D(14,10,11,22) 170.1904 estimate D2E/DX2 ! ! D50 D(15,10,11,5) -178.5772 estimate D2E/DX2 ! ! D51 D(15,10,11,19) 55.7073 estimate D2E/DX2 ! ! D52 D(15,10,11,22) -73.4272 estimate D2E/DX2 ! ! D53 D(11,10,13,12) -5.5044 estimate D2E/DX2 ! ! D54 D(11,10,13,16) 122.1893 estimate D2E/DX2 ! ! D55 D(11,10,13,17) -119.3616 estimate D2E/DX2 ! ! D56 D(14,10,13,12) -107.182 estimate D2E/DX2 ! ! D57 D(14,10,13,16) 20.5117 estimate D2E/DX2 ! ! D58 D(14,10,13,17) 138.9608 estimate D2E/DX2 ! ! D59 D(15,10,13,12) 129.9522 estimate D2E/DX2 ! ! D60 D(15,10,13,16) -102.354 estimate D2E/DX2 ! ! D61 D(15,10,13,17) 16.0951 estimate D2E/DX2 ! ! D62 D(5,11,22,20) 43.0354 estimate D2E/DX2 ! ! D63 D(5,11,22,23) -127.4451 estimate D2E/DX2 ! ! D64 D(10,11,22,20) -58.5281 estimate D2E/DX2 ! ! D65 D(10,11,22,23) 130.9914 estimate D2E/DX2 ! ! D66 D(19,11,22,20) 179.6931 estimate D2E/DX2 ! ! D67 D(19,11,22,23) 9.2126 estimate D2E/DX2 ! ! D68 D(4,12,13,10) 89.2271 estimate D2E/DX2 ! ! D69 D(4,12,13,16) -30.133 estimate D2E/DX2 ! ! D70 D(4,12,13,17) -153.7224 estimate D2E/DX2 ! ! D71 D(18,12,13,10) -170.277 estimate D2E/DX2 ! ! D72 D(18,12,13,16) 70.3629 estimate D2E/DX2 ! ! D73 D(18,12,13,17) -53.2265 estimate D2E/DX2 ! ! D74 D(20,12,13,10) -48.2912 estimate D2E/DX2 ! ! D75 D(20,12,13,16) -167.6513 estimate D2E/DX2 ! ! D76 D(20,12,13,17) 68.7593 estimate D2E/DX2 ! ! D77 D(4,12,20,21) 126.4724 estimate D2E/DX2 ! ! D78 D(4,12,20,22) -65.4166 estimate D2E/DX2 ! ! D79 D(13,12,20,21) -107.0959 estimate D2E/DX2 ! ! D80 D(13,12,20,22) 61.0151 estimate D2E/DX2 ! ! D81 D(18,12,20,21) 13.7885 estimate D2E/DX2 ! ! D82 D(18,12,20,22) -178.1006 estimate D2E/DX2 ! ! D83 D(12,20,22,11) 0.0 estimate D2E/DX2 ! ! D84 D(12,20,22,23) 169.9392 estimate D2E/DX2 ! ! D85 D(21,20,22,11) 169.0803 estimate D2E/DX2 ! ! D86 D(21,20,22,23) -20.9805 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 -0.504914 0.178563 1.028669 2 8 0 -0.181247 -0.466556 -0.617394 3 6 0 -0.049431 0.489950 -1.765315 4 6 0 0.784510 1.242144 -0.848121 5 6 0 0.622968 1.157405 0.994201 6 1 0 1.755696 0.936147 -1.176850 7 1 0 1.582482 1.064674 1.458566 8 8 0 -0.368513 0.836963 -2.932080 9 8 0 -1.147825 -0.076732 2.079887 10 6 0 -1.434906 2.856040 0.990525 11 6 0 0.363619 2.378207 1.787176 12 6 0 0.650178 2.571004 -0.795450 13 6 0 -1.208473 2.848980 -0.528617 14 1 0 -1.921548 1.980820 1.367446 15 1 0 -2.004279 3.718606 1.267462 16 1 0 -1.903400 2.137666 -0.923596 17 1 0 -1.413077 3.816773 -0.936554 18 1 0 0.881022 2.727363 -1.828486 19 1 0 0.267974 2.316215 2.851088 20 6 0 1.351988 3.385288 -0.028367 21 1 0 1.887966 4.234770 -0.397160 22 6 0 1.242735 3.323543 1.200106 23 1 0 1.900454 3.848235 1.861169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.797349 0.000000 3 C 2.847942 1.500000 0.000000 4 C 2.513196 1.976253 1.450000 0.000000 5 C 1.493799 2.425129 2.917627 1.851331 0.000000 6 H 3.247861 2.456076 1.950351 1.070000 2.458758 7 H 2.308077 3.124902 3.658805 2.447255 1.070000 8 O 4.017415 2.663081 1.258400 2.415888 4.062191 9 O 1.258400 2.891637 4.038957 3.747877 2.416095 10 C 2.834647 3.898296 3.887490 3.303193 2.668374 11 C 2.483568 3.764507 4.044294 2.900444 1.478657 12 C 3.222641 3.154321 2.400183 1.336670 2.280758 13 C 3.170372 3.472154 2.904793 2.579919 2.921400 14 H 2.317273 3.599707 3.942297 3.574511 2.700349 15 H 3.851886 4.938797 4.841837 4.287878 3.679246 16 H 3.099223 3.137123 2.619286 2.834169 3.319848 17 H 4.233608 4.468353 3.689733 3.386137 3.865945 18 H 4.071920 3.577188 2.423995 1.782219 3.240204 19 H 2.913438 4.469450 4.974652 3.886461 2.217406 20 C 3.853374 4.187417 3.655673 2.363703 2.557455 21 H 4.920535 5.141265 4.432723 3.221302 3.606422 22 C 3.602022 4.438004 4.300310 2.955914 2.262446 23 H 4.466020 5.393902 5.313334 3.921389 3.102284 6 7 8 9 10 6 H 0.000000 7 H 2.644227 0.000000 8 O 2.757341 4.809989 0.000000 9 O 4.479139 3.023809 5.153831 0.000000 10 C 4.308531 3.540153 4.538798 3.141700 0.000000 11 C 3.578109 1.821807 5.018249 2.897735 2.024270 12 C 2.010073 2.866847 2.934248 4.302428 2.760168 13 C 3.586841 3.862909 3.245054 3.920174 1.535941 14 H 4.592048 3.622962 4.712351 2.310788 1.070000 15 H 5.277703 4.465952 5.349369 3.974688 1.070000 16 H 3.859633 4.356303 2.842836 3.807278 2.097476 17 H 4.289157 4.720595 3.735306 4.932409 2.153396 18 H 2.097175 3.749839 2.520489 5.220589 3.650603 19 H 4.510231 2.287663 6.003193 2.885383 2.579324 20 C 2.735011 2.765745 4.229140 4.762287 3.014137 21 H 3.392097 3.685993 4.802354 5.825876 3.855910 22 C 3.407743 2.298852 5.084698 4.248607 2.726214 23 H 4.210792 2.830443 6.098459 4.974455 3.587074 11 12 13 14 15 11 C 0.000000 12 C 2.605618 0.000000 13 C 2.838308 1.898170 0.000000 14 H 2.357133 3.411775 2.203913 0.000000 15 H 2.770146 3.552286 2.148362 1.742625 0.000000 16 H 3.541965 2.593253 1.070000 2.296476 2.703754 17 H 3.555956 2.414305 1.070000 2.989596 2.284041 18 H 3.669145 1.070000 2.463825 4.315751 4.346541 19 H 1.070000 3.675356 3.726411 2.666025 3.104466 20 C 2.299409 1.320610 2.663425 3.825815 3.613143 21 H 3.246811 2.111604 3.394941 4.765136 4.264617 22 C 1.418153 2.213523 3.036793 3.441452 3.271652 23 H 2.127985 3.201896 4.046605 4.282371 3.951737 16 17 18 19 20 16 H 0.000000 17 H 1.749282 0.000000 18 H 2.986566 2.691699 0.000000 19 H 4.358324 4.407248 4.737434 0.000000 20 C 3.599381 2.942204 1.973601 3.257187 0.000000 21 H 4.364566 3.370838 2.309741 4.105647 1.070000 22 C 3.976755 3.444115 3.107835 2.165781 1.234867 23 H 5.015004 4.336788 3.988628 2.447859 2.021258 21 22 23 21 H 0.000000 22 C 1.948824 0.000000 23 H 2.291204 1.070000 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044397 1.797305 -0.196004 2 8 0 1.659682 1.328090 -0.522217 3 6 0 2.123035 -0.049597 -0.151699 4 6 0 0.877646 -0.470756 -0.763361 5 6 0 -0.626882 0.602065 -0.876847 6 1 0 1.228973 -0.766859 -1.729690 7 1 0 -1.058674 0.553367 -1.854643 8 8 0 2.960714 -0.797816 0.415781 9 8 0 -0.745508 2.775227 0.172346 10 6 0 -1.324890 0.058871 1.640681 11 6 0 -1.913110 0.164350 -0.293367 12 6 0 0.151994 -1.419176 -0.162849 13 6 0 -0.052533 -0.801247 1.620234 14 1 0 -1.144584 1.110255 1.724232 15 1 0 -1.958601 -0.251587 2.444997 16 1 0 0.715954 -0.195226 2.052745 17 1 0 -0.192747 -1.681428 2.212282 18 1 0 0.926265 -2.157224 -0.189108 19 1 0 -2.774931 0.794847 -0.361475 20 6 0 -0.986544 -1.915989 -0.611090 21 1 0 -1.164754 -2.961785 -0.750561 22 6 0 -1.986904 -1.196006 -0.687251 23 1 0 -2.880498 -1.507282 -1.186747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1261907 0.9382621 0.6884564 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3085047800 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) = 0.371122413555 A.U. after 19 cycles Convg = 0.5942D-08 -V/T = 1.0079 ********************************************************************** 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 -- -1.58633 -1.44953 -1.42688 -1.32306 -1.24229 Alpha occ. eigenvalues -- -1.19796 -1.15599 -0.99482 -0.90204 -0.85261 Alpha occ. eigenvalues -- -0.79614 -0.78309 -0.69333 -0.66309 -0.65737 Alpha occ. eigenvalues -- -0.63695 -0.61629 -0.59860 -0.58850 -0.56463 Alpha occ. eigenvalues -- -0.54868 -0.53353 -0.51627 -0.51141 -0.49571 Alpha occ. eigenvalues -- -0.48765 -0.47148 -0.44798 -0.44728 -0.42596 Alpha occ. eigenvalues -- -0.39948 -0.37920 -0.36665 -0.36477 Alpha virt. eigenvalues -- -0.05036 -0.01404 0.01018 0.02641 0.03071 Alpha virt. eigenvalues -- 0.04038 0.08634 0.09026 0.10370 0.11929 Alpha virt. eigenvalues -- 0.12577 0.13057 0.14231 0.14294 0.14782 Alpha virt. eigenvalues -- 0.15096 0.15373 0.15725 0.15878 0.17043 Alpha virt. eigenvalues -- 0.17162 0.17240 0.17947 0.18455 0.19221 Alpha virt. eigenvalues -- 0.19810 0.20389 0.23537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.551003 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.407784 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.620567 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092571 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.171667 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874822 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 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 C 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 0.840042 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.252796 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.218646 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.183526 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.120302 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.103699 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 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 C 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 4.162705 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.920747 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.893634 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.897709 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.905974 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908165 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 0.853163 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.124068 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870249 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.147521 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.878638 Mulliken atomic charges: 1 1 C 0.448997 2 O -0.407784 3 C 0.379433 4 C -0.092571 5 C -0.171667 6 H 0.125178 7 H 0.159958 8 O -0.252796 9 O -0.218646 10 C -0.183526 11 C -0.120302 12 C -0.103699 13 C -0.162705 14 H 0.079253 15 H 0.106366 16 H 0.102291 17 H 0.094026 18 H 0.091835 19 H 0.146837 20 C -0.124068 21 H 0.129751 22 C -0.147521 23 H 0.121362 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.448997 2 O -0.407784 3 C 0.379433 4 C 0.032607 5 C -0.011709 8 O -0.252796 9 O -0.218646 10 C 0.002093 11 C 0.026535 12 C -0.011864 13 C 0.033611 20 C 0.005683 22 C -0.026159 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3769 Y= -1.4388 Z= -0.9577 Tot= 3.7935 N-N= 4.713085047800D+02 E-N=-8.447109930399D+02 KE=-4.691273818699D+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 0.024756438 -0.003068482 0.057323254 2 8 -0.084633950 -0.045633168 -0.033355995 3 6 -0.043360360 -0.008736262 0.050887178 4 6 0.053044502 -0.060079965 0.077701897 5 6 -0.045730084 -0.065497144 -0.042460020 6 1 0.047615586 -0.018869780 0.008611909 7 1 0.037294657 -0.050073728 -0.002832569 8 8 0.006473246 -0.062979776 0.076174192 9 8 0.031327898 -0.009839580 -0.121818488 10 6 0.065175380 -0.020339575 -0.038123364 11 6 -0.096430462 0.021919208 -0.037569823 12 6 -0.161487554 0.079929032 -0.142417476 13 6 0.054873931 0.006494618 0.071207124 14 1 -0.012466566 -0.020837724 0.008332231 15 1 0.007534430 0.026664449 0.019470805 16 1 0.002214451 -0.028486580 -0.022945313 17 1 0.004931084 0.024353548 -0.014291022 18 1 -0.008777605 0.041323971 -0.057911591 19 1 -0.009148982 -0.003573375 0.019202091 20 6 0.080748969 0.122698703 -0.081988829 21 1 0.021706603 0.019745977 -0.025500256 22 6 0.014294387 0.031905570 0.210684409 23 1 0.010044002 0.022980061 0.021619652 ------------------------------------------------------------------- Cartesian Forces: Max 0.210684409 RMS 0.058490467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.195062918 RMS 0.039896899 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 Eigenvalues --- 0.00413 0.00746 0.00905 0.01118 0.02034 Eigenvalues --- 0.02273 0.02737 0.03168 0.03186 0.03603 Eigenvalues --- 0.03661 0.04010 0.04499 0.04742 0.04800 Eigenvalues --- 0.04930 0.05049 0.05297 0.05747 0.05834 Eigenvalues --- 0.06028 0.06319 0.06704 0.07240 0.07587 Eigenvalues --- 0.07801 0.08198 0.08517 0.09397 0.10472 Eigenvalues --- 0.11007 0.11832 0.13458 0.14561 0.14853 Eigenvalues --- 0.15605 0.15824 0.17567 0.19457 0.19751 Eigenvalues --- 0.23708 0.24824 0.26909 0.29521 0.31301 Eigenvalues --- 0.31919 0.36636 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38208 0.52231 0.55316 Eigenvalues --- 0.78676 0.80209 0.80209 RFO step: Lambda=-3.47615935D-01 EMin= 4.13257010D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.04776741 RMS(Int)= 0.00072019 Iteration 2 RMS(Cart)= 0.00091848 RMS(Int)= 0.00029431 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00029431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39650 -0.05884 0.00000 -0.05811 -0.05865 3.33785 R2 2.82287 0.02354 0.00000 0.01351 0.01341 2.83628 R3 2.37803 -0.11577 0.00000 -0.04637 -0.04637 2.33166 R4 2.83459 -0.06083 0.00000 -0.04151 -0.04188 2.79271 R5 2.74010 0.06824 0.00000 0.04577 0.04621 2.78631 R6 2.37803 -0.08964 0.00000 -0.03590 -0.03590 2.34213 R7 3.49851 -0.01787 0.00000 -0.03228 -0.03251 3.46600 R8 2.02201 0.04597 0.00000 0.02940 0.02940 2.05141 R9 2.52594 0.19506 0.00000 0.10547 0.10570 2.63164 R10 2.02201 0.03655 0.00000 0.02338 0.02338 2.04539 R11 2.79426 0.11888 0.00000 0.06336 0.06276 2.85702 R12 3.82532 -0.04705 0.00000 -0.05705 -0.05683 3.76848 R13 2.90251 -0.01313 0.00000 -0.01741 -0.01708 2.88543 R14 2.02201 0.02565 0.00000 0.01641 0.01641 2.03841 R15 2.02201 0.02253 0.00000 0.01441 0.01441 2.03641 R16 2.02201 0.02012 0.00000 0.01287 0.01287 2.03487 R17 2.67992 0.07826 0.00000 0.04890 0.04884 2.72876 R18 3.58702 -0.06621 0.00000 -0.06671 -0.06674 3.52028 R19 2.02201 0.06006 0.00000 0.03841 0.03841 2.06042 R20 2.49559 0.15129 0.00000 0.08382 0.08430 2.57989 R21 2.02201 0.02597 0.00000 0.01661 0.01661 2.03862 R22 2.02201 0.02653 0.00000 0.01697 0.01697 2.03898 R23 2.02201 0.03534 0.00000 0.02260 0.02260 2.04461 R24 2.33356 0.19420 0.00000 0.08279 0.08323 2.41679 R25 2.02201 0.03080 0.00000 0.01970 0.01970 2.04171 A1 1.64897 0.05627 0.00000 0.04048 0.04026 1.68923 A2 2.47225 -0.08748 0.00000 -0.06587 -0.06605 2.40621 A3 2.13881 0.03349 0.00000 0.02833 0.02867 2.16748 A4 2.08038 -0.04848 0.00000 -0.04090 -0.04138 2.03900 A5 1.46787 0.08217 0.00000 0.07036 0.07052 1.53839 A6 2.61220 -0.08841 0.00000 -0.07191 -0.07201 2.54019 A7 2.20095 0.00623 0.00000 0.00170 0.00167 2.20262 A8 2.15981 -0.07255 0.00000 -0.06249 -0.06227 2.09754 A9 1.75110 0.02632 0.00000 0.02396 0.02322 1.77432 A10 2.07470 0.00322 0.00000 0.00395 0.00455 2.07925 A11 1.95178 0.00512 0.00000 -0.00241 -0.00251 1.94927 A12 1.56832 0.03986 0.00000 0.03762 0.03733 1.60565 A13 1.96886 -0.00305 0.00000 -0.00213 -0.00221 1.96664 A14 1.68992 -0.00832 0.00000 0.00308 0.00371 1.69363 A15 2.22720 -0.01489 0.00000 -0.01902 -0.01925 2.20795 A16 1.97817 0.01024 0.00000 0.00998 0.00982 1.98799 A17 1.93649 0.00762 0.00000 0.00096 0.00098 1.93747 A18 2.10736 -0.00645 0.00000 -0.01902 -0.01973 2.08763 A19 1.56689 0.01103 0.00000 0.01916 0.01952 1.58641 A20 1.83090 0.02860 0.00000 0.01569 0.01599 1.84689 A21 1.64323 -0.01585 0.00000 -0.00904 -0.00906 1.63417 A22 2.16665 -0.01681 0.00000 -0.01569 -0.01594 2.15071 A23 1.99511 -0.01232 0.00000 -0.00527 -0.00509 1.99002 A24 1.91574 0.00344 0.00000 0.00587 0.00575 1.92149 A25 1.90308 0.00850 0.00000 0.00553 0.00546 1.90854 A26 1.71092 -0.00519 0.00000 0.00637 0.00667 1.71760 A27 2.09564 -0.02261 0.00000 -0.02024 -0.02034 2.07529 A28 1.79222 0.05539 0.00000 0.04012 0.04007 1.83229 A29 1.90241 0.01192 0.00000 0.00269 0.00268 1.90509 A30 1.80339 -0.00551 0.00000 -0.00872 -0.00931 1.79408 A31 2.10092 -0.02935 0.00000 -0.01615 -0.01587 2.08505 A32 1.82299 -0.01197 0.00000 -0.00323 -0.00358 1.81941 A33 1.65645 0.04325 0.00000 0.03746 0.03724 1.69370 A34 2.19257 -0.01941 0.00000 -0.01756 -0.01697 2.17560 A35 1.90241 -0.00531 0.00000 -0.00900 -0.00875 1.89366 A36 1.92668 0.00400 0.00000 -0.00329 -0.00393 1.92275 A37 1.93482 -0.00636 0.00000 -0.00056 -0.00050 1.93432 A38 1.85883 0.01891 0.00000 0.01186 0.01185 1.87068 A39 1.84669 -0.01773 0.00000 -0.00501 -0.00477 1.84192 A40 1.92275 0.02314 0.00000 0.01621 0.01610 1.93885 A41 2.07910 -0.00785 0.00000 -0.01159 -0.01169 2.06741 A42 1.84014 -0.02134 0.00000 -0.01586 -0.01592 1.82422 A43 1.91384 0.00890 0.00000 0.00731 0.00715 1.92099 A44 2.15978 0.01388 0.00000 0.00158 0.00123 2.16102 A45 2.09440 -0.05931 0.00000 -0.03037 -0.02966 2.06474 A46 2.01185 0.04444 0.00000 0.02855 0.02817 2.04002 A47 2.09440 -0.02063 0.00000 -0.01398 -0.01375 2.08065 A48 2.03999 0.00655 0.00000 0.00417 0.00404 2.04403 A49 2.13615 0.01463 0.00000 0.01050 0.01042 2.14657 D1 -0.90150 0.02404 0.00000 0.02628 0.02607 -0.87543 D2 2.49099 -0.00447 0.00000 -0.00204 -0.00077 2.49022 D3 0.37817 0.00867 0.00000 0.00823 0.00826 0.38643 D4 -1.77119 0.01579 0.00000 0.01609 0.01546 -1.75573 D5 2.60802 0.00064 0.00000 -0.00765 -0.00816 2.59986 D6 -2.94719 0.00482 0.00000 0.00993 0.01085 -2.93635 D7 1.18663 0.01194 0.00000 0.01779 0.01805 1.20468 D8 -0.71735 -0.00321 0.00000 -0.00594 -0.00557 -0.72292 D9 0.78896 -0.01627 0.00000 -0.01608 -0.01589 0.77306 D10 -2.26920 -0.02303 0.00000 -0.02454 -0.02415 -2.29335 D11 -0.45940 0.00465 0.00000 0.00748 0.00701 -0.45240 D12 1.72566 -0.01371 0.00000 -0.01659 -0.01711 1.70854 D13 -2.40382 0.00481 0.00000 0.00167 0.00133 -2.40249 D14 2.63007 0.00075 0.00000 0.00628 0.00644 2.63651 D15 -1.46805 -0.01761 0.00000 -0.01779 -0.01768 -1.48574 D16 0.68565 0.00091 0.00000 0.00047 0.00076 0.68641 D17 0.00000 -0.00816 0.00000 -0.00833 -0.00810 -0.00810 D18 2.35178 -0.02737 0.00000 -0.02866 -0.02826 2.32352 D19 -2.13584 -0.01137 0.00000 -0.01357 -0.01322 -2.14906 D20 -2.09435 0.00951 0.00000 0.01184 0.01151 -2.08284 D21 0.25743 -0.00970 0.00000 -0.00849 -0.00865 0.24878 D22 2.05300 0.00630 0.00000 0.00660 0.00639 2.05939 D23 2.18836 -0.00561 0.00000 -0.00193 -0.00228 2.18608 D24 -1.74304 -0.02482 0.00000 -0.02226 -0.02244 -1.76548 D25 0.05252 -0.00882 0.00000 -0.00717 -0.00740 0.04512 D26 0.91254 -0.02164 0.00000 -0.02207 -0.02159 0.89095 D27 -1.02606 -0.02715 0.00000 -0.02358 -0.02333 -1.04939 D28 -3.12178 -0.04665 0.00000 -0.04669 -0.04632 3.11508 D29 -1.34372 0.03759 0.00000 0.02609 0.02622 -1.31750 D30 3.00087 0.03209 0.00000 0.02458 0.02447 3.02534 D31 0.90514 0.01259 0.00000 0.00148 0.00149 0.90663 D32 2.95460 0.01426 0.00000 0.01189 0.01203 2.96663 D33 1.01600 0.00875 0.00000 0.01038 0.01028 1.02629 D34 -1.07972 -0.01075 0.00000 -0.01272 -0.01270 -1.09242 D35 -0.90382 -0.01118 0.00000 -0.00953 -0.00955 -0.91338 D36 1.14677 -0.01054 0.00000 -0.01087 -0.01078 1.13599 D37 -2.74839 -0.01561 0.00000 -0.01056 -0.01052 -2.75891 D38 1.08640 -0.01876 0.00000 -0.01091 -0.01085 1.07555 D39 3.13699 -0.01812 0.00000 -0.01225 -0.01207 3.12492 D40 -0.75817 -0.02319 0.00000 -0.01193 -0.01181 -0.76998 D41 3.08376 -0.00419 0.00000 -0.00234 -0.00254 3.08122 D42 -1.14883 -0.00355 0.00000 -0.00369 -0.00377 -1.15260 D43 1.23919 -0.00862 0.00000 -0.00337 -0.00351 1.23569 D44 -0.89843 -0.01037 0.00000 -0.01279 -0.01297 -0.91140 D45 -3.09258 0.01308 0.00000 0.00576 0.00556 -3.08702 D46 0.93678 0.04510 0.00000 0.02927 0.02895 0.96573 D47 1.13517 -0.02256 0.00000 -0.01802 -0.01805 1.11712 D48 -1.05898 0.00089 0.00000 0.00053 0.00048 -1.05850 D49 2.97038 0.03291 0.00000 0.02403 0.02387 2.99425 D50 -3.11676 -0.03129 0.00000 -0.02467 -0.02459 -3.14135 D51 0.97228 -0.00784 0.00000 -0.00611 -0.00606 0.96622 D52 -1.28155 0.02418 0.00000 0.01739 0.01732 -1.26422 D53 -0.09607 -0.01253 0.00000 -0.00833 -0.00819 -0.10426 D54 2.13261 -0.02134 0.00000 -0.01821 -0.01810 2.11450 D55 -2.08325 -0.00887 0.00000 -0.00396 -0.00388 -2.08713 D56 -1.87068 -0.00446 0.00000 -0.00405 -0.00403 -1.87471 D57 0.35800 -0.01328 0.00000 -0.01393 -0.01394 0.34406 D58 2.42532 -0.00080 0.00000 0.00032 0.00029 2.42561 D59 2.26809 -0.00940 0.00000 -0.01204 -0.01195 2.25614 D60 -1.78641 -0.01821 0.00000 -0.02192 -0.02186 -1.80828 D61 0.28091 -0.00574 0.00000 -0.00767 -0.00764 0.27327 D62 0.75111 0.01039 0.00000 0.01137 0.01165 0.76276 D63 -2.22434 0.00522 0.00000 0.00576 0.00591 -2.21843 D64 -1.02151 0.00151 0.00000 -0.00454 -0.00429 -1.02580 D65 2.28623 -0.00366 0.00000 -0.01015 -0.01003 2.27620 D66 3.13624 0.00917 0.00000 0.00956 0.00968 -3.13727 D67 0.16079 0.00400 0.00000 0.00395 0.00393 0.16472 D68 1.55731 -0.05530 0.00000 -0.04281 -0.04228 1.51503 D69 -0.52592 -0.04204 0.00000 -0.03819 -0.03782 -0.56374 D70 -2.68296 -0.03030 0.00000 -0.02636 -0.02611 -2.70907 D71 -2.97189 -0.01394 0.00000 -0.00558 -0.00539 -2.97728 D72 1.22806 -0.00067 0.00000 -0.00096 -0.00093 1.22713 D73 -0.92898 0.01107 0.00000 0.01087 0.01078 -0.91820 D74 -0.84284 -0.02276 0.00000 -0.01425 -0.01411 -0.85695 D75 -2.92607 -0.00950 0.00000 -0.00963 -0.00965 -2.93572 D76 1.20008 0.00224 0.00000 0.00220 0.00206 1.20214 D77 2.20736 0.02694 0.00000 0.02265 0.02257 2.22993 D78 -1.14174 0.02582 0.00000 0.02436 0.02412 -1.11761 D79 -1.86918 -0.00654 0.00000 -0.00368 -0.00373 -1.87291 D80 1.06491 -0.00766 0.00000 -0.00197 -0.00218 1.06273 D81 0.24065 -0.01476 0.00000 -0.01756 -0.01762 0.22304 D82 -3.10844 -0.01588 0.00000 -0.01585 -0.01606 -3.12450 D83 0.00000 0.00929 0.00000 0.00642 0.00652 0.00652 D84 2.96600 0.01370 0.00000 0.01155 0.01180 2.97780 D85 2.95101 0.00601 0.00000 0.00559 0.00544 2.95645 D86 -0.36618 0.01042 0.00000 0.01072 0.01073 -0.35545 Item Value Threshold Converged? Maximum Force 0.195063 0.000450 NO RMS Force 0.039897 0.000300 NO Maximum Displacement 0.205423 0.001800 NO RMS Displacement 0.047672 0.001200 NO Predicted change in Energy=-1.424818D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502186 0.132598 1.006221 2 8 0 -0.223039 -0.537024 -0.604228 3 6 0 -0.083756 0.429531 -1.713449 4 6 0 0.791047 1.232986 -0.839844 5 6 0 0.623899 1.124613 0.983434 6 1 0 1.777036 0.922616 -1.171408 7 1 0 1.591210 1.011648 1.455746 8 8 0 -0.446651 0.728258 -2.860266 9 8 0 -1.159086 -0.147568 2.012406 10 6 0 -1.404553 2.865287 0.977504 11 6 0 0.352659 2.377760 1.784560 12 6 0 0.642334 2.617485 -0.819999 13 6 0 -1.179592 2.878731 -0.532675 14 1 0 -1.895480 1.975990 1.340402 15 1 0 -1.970798 3.732481 1.275186 16 1 0 -1.872157 2.155707 -0.934394 17 1 0 -1.381553 3.854479 -0.946590 18 1 0 0.854296 2.789827 -1.875548 19 1 0 0.241126 2.298746 2.852659 20 6 0 1.368990 3.465083 -0.034270 21 1 0 1.902128 4.327667 -0.411566 22 6 0 1.243813 3.372288 1.235112 23 1 0 1.884290 3.896878 1.929310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.766313 0.000000 3 C 2.767645 1.477836 0.000000 4 C 2.508239 2.053490 1.474452 0.000000 5 C 1.500893 2.449288 2.873516 1.834128 0.000000 6 H 3.249777 2.540185 1.999872 1.085559 2.452320 7 H 2.314542 3.151725 3.631552 2.441103 1.082372 8 O 3.912495 2.596276 1.239402 2.422551 4.009639 9 O 1.233863 2.806177 3.920634 3.720790 2.419971 10 C 2.877965 3.933646 3.862465 3.284481 2.672938 11 C 2.525336 3.812309 4.027670 2.896582 1.511870 12 C 3.289326 3.278163 2.472367 1.392604 2.341234 13 C 3.219988 3.547886 2.931495 2.585778 2.937362 14 H 2.334746 3.590805 3.872968 3.538779 2.683195 15 H 3.897220 4.981519 4.837597 4.283528 3.690331 16 H 3.120221 3.174807 2.604801 2.820108 3.312328 17 H 4.294084 4.554631 3.742007 3.406437 3.898589 18 H 4.147952 3.720866 2.545038 1.870946 3.316595 19 H 2.941776 4.495232 4.944579 3.882375 2.240336 20 C 3.960982 4.344682 3.760943 2.442380 2.658700 21 H 5.038794 5.312125 4.564439 3.315867 3.720141 22 C 3.687342 4.562624 4.372216 3.014473 2.345139 23 H 4.551611 5.524413 5.400500 3.994961 3.188844 6 7 8 9 10 6 H 0.000000 7 H 2.635222 0.000000 8 O 2.799071 4.781333 0.000000 9 O 4.461253 3.036079 5.001756 0.000000 10 C 4.302825 3.555177 4.495881 3.195085 0.000000 11 C 3.589435 1.873069 4.993412 2.952045 1.994196 12 C 2.069690 2.942464 2.986261 4.348925 2.735355 13 C 3.602224 3.888079 3.252601 3.954281 1.526901 14 H 4.572325 3.619428 4.615360 2.345924 1.078682 15 H 5.284640 4.485915 5.333886 4.032015 1.077624 16 H 3.859184 4.360797 2.789025 3.807516 2.092251 17 H 4.315443 4.763426 3.782784 4.982121 2.163601 18 H 2.198577 3.847399 2.629107 5.272398 3.639780 19 H 4.521711 2.330390 5.964644 2.941270 2.558404 20 C 2.814911 2.879040 4.332784 4.861203 3.012637 21 H 3.491043 3.818312 4.946579 5.939225 3.873268 22 C 3.475134 2.396244 5.159523 4.332146 2.708736 23 H 4.297929 2.938488 6.197861 5.062271 3.575836 11 12 13 14 15 11 C 0.000000 12 C 2.631561 0.000000 13 C 2.822826 1.862852 0.000000 14 H 2.326548 3.394017 2.199058 0.000000 15 H 2.737368 3.530082 2.150176 1.759314 0.000000 16 H 3.520203 2.559099 1.078790 2.282004 2.716283 17 H 3.556315 2.375352 1.078981 3.003860 2.301822 18 H 3.717235 1.090327 2.438835 4.308821 4.335537 19 H 1.076809 3.708232 3.716895 2.637456 3.071909 20 C 2.350179 1.365219 2.662233 3.842380 3.597271 21 H 3.320536 2.163012 3.407504 4.798083 4.266021 22 C 1.443999 2.270460 3.039993 3.437425 3.234975 23 H 2.162074 3.276890 4.060218 4.280571 3.913644 16 17 18 19 20 16 H 0.000000 17 H 1.768239 0.000000 18 H 2.953206 2.644895 0.000000 19 H 4.339147 4.414486 4.793025 0.000000 20 C 3.609670 2.923943 2.027606 3.311613 0.000000 21 H 4.385884 3.360463 2.367730 4.186958 1.081961 22 C 3.986990 3.447445 3.188603 2.185024 1.278910 23 H 5.034220 4.351819 4.094313 2.471152 2.075483 21 22 23 21 H 0.000000 22 C 2.014368 0.000000 23 H 2.380252 1.080425 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395007 1.763912 -0.186883 2 8 0 1.948992 0.985602 -0.501881 3 6 0 2.057466 -0.448665 -0.162600 4 6 0 0.736912 -0.647186 -0.787687 5 6 0 -0.458973 0.740588 -0.876959 6 1 0 1.012963 -1.002977 -1.775436 7 1 0 -0.886493 0.821273 -1.868042 8 8 0 2.734113 -1.315086 0.409748 9 8 0 -0.017037 2.857284 0.209573 10 6 0 -1.286430 0.289030 1.624242 11 6 0 -1.834767 0.581367 -0.270667 12 6 0 -0.193030 -1.472315 -0.160221 13 6 0 -0.259021 -0.840014 1.590796 14 1 0 -0.854832 1.272660 1.722990 15 1 0 -1.989935 0.125830 2.424067 16 1 0 0.639092 -0.426251 2.022051 17 1 0 -0.592777 -1.685947 2.171487 18 1 0 0.404758 -2.384015 -0.176510 19 1 0 -2.522407 1.408791 -0.315843 20 6 0 -1.455296 -1.711174 -0.622232 21 1 0 -1.865800 -2.701566 -0.768010 22 6 0 -2.274556 -0.730966 -0.682371 23 1 0 -3.236981 -0.797666 -1.168792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1156188 0.9301824 0.6768421 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0719657202 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) = 0.233857091666 A.U. after 16 cycles Convg = 0.6503D-08 -V/T = 1.0050 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 0.046707267 0.004156624 0.014591787 2 8 -0.078082385 -0.025184541 -0.022977476 3 6 -0.020520618 -0.003581706 0.087950311 4 6 0.042171967 -0.004676472 0.078165083 5 6 -0.036874788 -0.029774731 -0.044266008 6 1 0.031286635 -0.011295481 0.009808507 7 1 0.025172094 -0.042770956 -0.006019424 8 8 0.002420490 -0.049600274 0.047417082 9 8 0.012891782 -0.014793318 -0.084235862 10 6 0.062300741 -0.021699431 -0.024911514 11 6 -0.076040662 0.021074484 -0.062057680 12 6 -0.125839784 0.040536071 -0.110381682 13 6 0.059470112 0.005448282 0.057321186 14 1 -0.011685725 -0.015624786 0.005657262 15 1 0.009449959 0.020721738 0.017965792 16 1 0.004845859 -0.022509737 -0.021204719 17 1 0.003334918 0.018323688 -0.010629069 18 1 -0.010604489 0.029619107 -0.034992015 19 1 -0.007257589 -0.003816792 0.012925488 20 6 0.042668074 0.074361730 -0.031353319 21 1 0.013603540 0.008613205 -0.018055348 22 6 0.007381951 0.006114064 0.125995769 23 1 0.003200651 0.016359231 0.013285849 ------------------------------------------------------------------- Cartesian Forces: Max 0.125995769 RMS 0.043053773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.108303625 RMS 0.027772483 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= -1.37D-01 DEPred=-1.42D-01 R= 9.63D-01 SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D-01 1.0015D+00 Trust test= 9.63D-01 RLast= 3.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09438298 RMS(Int)= 0.00306026 Iteration 2 RMS(Cart)= 0.00367391 RMS(Int)= 0.00164426 Iteration 3 RMS(Cart)= 0.00000869 RMS(Int)= 0.00164425 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00164425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33785 -0.06870 -0.11730 0.00000 -0.12025 3.21760 R2 2.83628 0.00955 0.02681 0.00000 0.02597 2.86225 R3 2.33166 -0.07220 -0.09274 0.00000 -0.09274 2.23893 R4 2.79271 -0.06332 -0.08377 0.00000 -0.08544 2.70726 R5 2.78631 0.03897 0.09241 0.00000 0.09469 2.88100 R6 2.34213 -0.05654 -0.07180 0.00000 -0.07180 2.27033 R7 3.46600 -0.04612 -0.06502 0.00000 -0.06623 3.39977 R8 2.05141 0.02865 0.05880 0.00000 0.05880 2.11021 R9 2.63164 0.10505 0.21140 0.00000 0.21262 2.84426 R10 2.04539 0.02433 0.04676 0.00000 0.04676 2.09215 R11 2.85702 0.06020 0.12553 0.00000 0.12220 2.97922 R12 3.76848 -0.05473 -0.11366 0.00000 -0.11229 3.65620 R13 2.88543 -0.01520 -0.03416 0.00000 -0.03212 2.85330 R14 2.03841 0.02010 0.03281 0.00000 0.03281 2.07122 R15 2.03641 0.01667 0.02882 0.00000 0.02882 2.06523 R16 2.03487 0.01385 0.02574 0.00000 0.02574 2.06061 R17 2.72876 0.03847 0.09768 0.00000 0.09706 2.82582 R18 3.52028 -0.07046 -0.13348 0.00000 -0.13363 3.38665 R19 2.06042 0.03650 0.07683 0.00000 0.07683 2.13724 R20 2.57989 0.08771 0.16860 0.00000 0.17102 2.75091 R21 2.03862 0.01987 0.03322 0.00000 0.03322 2.07184 R22 2.03898 0.02002 0.03394 0.00000 0.03394 2.07292 R23 2.04461 0.01987 0.04521 0.00000 0.04521 2.08982 R24 2.41679 0.10830 0.16646 0.00000 0.16845 2.58524 R25 2.04171 0.01838 0.03940 0.00000 0.03940 2.08111 A1 1.68923 0.04417 0.08051 0.00000 0.07929 1.76851 A2 2.40621 -0.07771 -0.13209 0.00000 -0.13275 2.27345 A3 2.16748 0.03579 0.05733 0.00000 0.05867 2.22615 A4 2.03900 -0.04508 -0.08275 0.00000 -0.08586 1.95314 A5 1.53839 0.07204 0.14104 0.00000 0.14194 1.68033 A6 2.54019 -0.07904 -0.14401 0.00000 -0.14455 2.39564 A7 2.20262 0.00721 0.00334 0.00000 0.00309 2.20570 A8 2.09754 -0.05978 -0.12454 0.00000 -0.12293 1.97461 A9 1.77432 0.02277 0.04644 0.00000 0.04198 1.81630 A10 2.07925 0.00139 0.00911 0.00000 0.01244 2.09170 A11 1.94927 0.00177 -0.00502 0.00000 -0.00552 1.94375 A12 1.60565 0.03562 0.07466 0.00000 0.07288 1.67853 A13 1.96664 -0.00381 -0.00443 0.00000 -0.00488 1.96176 A14 1.69363 -0.00251 0.00742 0.00000 0.01095 1.70458 A15 2.20795 -0.01345 -0.03851 0.00000 -0.03974 2.16821 A16 1.98799 0.00870 0.01964 0.00000 0.01874 2.00672 A17 1.93747 0.00451 0.00196 0.00000 0.00221 1.93967 A18 2.08763 -0.01145 -0.03946 0.00000 -0.04328 2.04435 A19 1.58641 0.01195 0.03904 0.00000 0.04109 1.62751 A20 1.84689 0.01688 0.03199 0.00000 0.03378 1.88067 A21 1.63417 -0.00917 -0.01813 0.00000 -0.01815 1.61601 A22 2.15071 -0.01451 -0.03187 0.00000 -0.03341 2.11730 A23 1.99002 -0.00771 -0.01018 0.00000 -0.00927 1.98076 A24 1.92149 0.00590 0.01149 0.00000 0.01092 1.93241 A25 1.90854 0.00525 0.01092 0.00000 0.01044 1.91898 A26 1.71760 0.00291 0.01335 0.00000 0.01493 1.73253 A27 2.07529 -0.01730 -0.04069 0.00000 -0.04110 2.03419 A28 1.83229 0.03479 0.08014 0.00000 0.07984 1.91213 A29 1.90509 0.00528 0.00536 0.00000 0.00531 1.91039 A30 1.79408 -0.00436 -0.01861 0.00000 -0.02187 1.77221 A31 2.08505 -0.01729 -0.03175 0.00000 -0.03032 2.05473 A32 1.81941 -0.00387 -0.00716 0.00000 -0.00930 1.81011 A33 1.69370 0.03347 0.07449 0.00000 0.07308 1.76678 A34 2.17560 -0.02126 -0.03393 0.00000 -0.03042 2.14518 A35 1.89366 -0.00669 -0.01750 0.00000 -0.01588 1.87778 A36 1.92275 0.00261 -0.00785 0.00000 -0.01154 1.91121 A37 1.93432 -0.00151 -0.00100 0.00000 -0.00098 1.93334 A38 1.87068 0.01217 0.02371 0.00000 0.02364 1.89432 A39 1.84192 -0.00922 -0.00954 0.00000 -0.00815 1.83377 A40 1.93885 0.01733 0.03220 0.00000 0.03154 1.97039 A41 2.06741 -0.00827 -0.02338 0.00000 -0.02404 2.04337 A42 1.82422 -0.01560 -0.03184 0.00000 -0.03212 1.79210 A43 1.92099 0.00628 0.01429 0.00000 0.01327 1.93426 A44 2.16102 0.00528 0.00247 0.00000 0.00048 2.16150 A45 2.06474 -0.03668 -0.05931 0.00000 -0.05520 2.00954 A46 2.04002 0.03068 0.05633 0.00000 0.05408 2.09410 A47 2.08065 -0.01291 -0.02749 0.00000 -0.02626 2.05438 A48 2.04403 0.00441 0.00808 0.00000 0.00737 2.05140 A49 2.14657 0.00910 0.02084 0.00000 0.02040 2.16697 D1 -0.87543 0.02336 0.05214 0.00000 0.05102 -0.82441 D2 2.49022 -0.00089 -0.00154 0.00000 0.00536 2.49558 D3 0.38643 0.00783 0.01651 0.00000 0.01666 0.40309 D4 -1.75573 0.01233 0.03092 0.00000 0.02753 -1.72819 D5 2.59986 -0.00327 -0.01632 0.00000 -0.01906 2.58080 D6 -2.93635 0.00714 0.02169 0.00000 0.02620 -2.91015 D7 1.20468 0.01164 0.03610 0.00000 0.03707 1.24175 D8 -0.72292 -0.00396 -0.01114 0.00000 -0.00952 -0.73244 D9 0.77306 -0.01423 -0.03179 0.00000 -0.03052 0.74254 D10 -2.29335 -0.02282 -0.04830 0.00000 -0.04571 -2.33906 D11 -0.45240 0.00238 0.01401 0.00000 0.01157 -0.44083 D12 1.70854 -0.01433 -0.03423 0.00000 -0.03692 1.67162 D13 -2.40249 0.00018 0.00267 0.00000 0.00110 -2.40140 D14 2.63651 0.00204 0.01287 0.00000 0.01370 2.65020 D15 -1.48574 -0.01467 -0.03537 0.00000 -0.03479 -1.52053 D16 0.68641 -0.00015 0.00153 0.00000 0.00322 0.68964 D17 -0.00810 -0.00598 -0.01620 0.00000 -0.01502 -0.02312 D18 2.32352 -0.02130 -0.05652 0.00000 -0.05431 2.26921 D19 -2.14906 -0.00919 -0.02645 0.00000 -0.02448 -2.17354 D20 -2.08284 0.00706 0.02302 0.00000 0.02103 -2.06180 D21 0.24878 -0.00825 -0.01730 0.00000 -0.01826 0.23053 D22 2.05939 0.00386 0.01277 0.00000 0.01157 2.07096 D23 2.18608 -0.00542 -0.00455 0.00000 -0.00665 2.17943 D24 -1.76548 -0.02073 -0.04487 0.00000 -0.04594 -1.81142 D25 0.04512 -0.00863 -0.01480 0.00000 -0.01611 0.02901 D26 0.89095 -0.02073 -0.04318 0.00000 -0.04032 0.85063 D27 -1.04939 -0.02347 -0.04667 0.00000 -0.04500 -1.09439 D28 3.11508 -0.03902 -0.09263 0.00000 -0.09047 3.02461 D29 -1.31750 0.02669 0.05244 0.00000 0.05317 -1.26433 D30 3.02534 0.02395 0.04895 0.00000 0.04849 3.07383 D31 0.90663 0.00840 0.00298 0.00000 0.00302 0.90965 D32 2.96663 0.00868 0.02405 0.00000 0.02473 2.99136 D33 1.02629 0.00593 0.02056 0.00000 0.02005 1.04634 D34 -1.09242 -0.00962 -0.02541 0.00000 -0.02542 -1.11784 D35 -0.91338 -0.00737 -0.01910 0.00000 -0.01907 -0.93244 D36 1.13599 -0.00669 -0.02155 0.00000 -0.02096 1.11503 D37 -2.75891 -0.01166 -0.02103 0.00000 -0.02091 -2.77982 D38 1.07555 -0.01213 -0.02170 0.00000 -0.02127 1.05428 D39 3.12492 -0.01144 -0.02415 0.00000 -0.02316 3.10175 D40 -0.76998 -0.01641 -0.02363 0.00000 -0.02311 -0.79309 D41 3.08122 -0.00242 -0.00508 0.00000 -0.00621 3.07501 D42 -1.15260 -0.00174 -0.00753 0.00000 -0.00811 -1.16071 D43 1.23569 -0.00671 -0.00701 0.00000 -0.00805 1.22763 D44 -0.91140 -0.00752 -0.02594 0.00000 -0.02669 -0.93809 D45 -3.08702 0.00844 0.01113 0.00000 0.01010 -3.07691 D46 0.96573 0.02886 0.05790 0.00000 0.05621 1.02194 D47 1.11712 -0.01534 -0.03610 0.00000 -0.03612 1.08100 D48 -1.05850 0.00063 0.00097 0.00000 0.00067 -1.05783 D49 2.99425 0.02105 0.04773 0.00000 0.04678 3.04103 D50 -3.14135 -0.02136 -0.04919 0.00000 -0.04855 3.09329 D51 0.96622 -0.00540 -0.01212 0.00000 -0.01175 0.95446 D52 -1.26422 0.01502 0.03465 0.00000 0.03435 -1.22987 D53 -0.10426 -0.00820 -0.01639 0.00000 -0.01545 -0.11971 D54 2.11450 -0.01653 -0.03621 0.00000 -0.03551 2.07899 D55 -2.08713 -0.00525 -0.00775 0.00000 -0.00718 -2.09431 D56 -1.87471 -0.00329 -0.00806 0.00000 -0.00788 -1.88259 D57 0.34406 -0.01162 -0.02788 0.00000 -0.02795 0.31611 D58 2.42561 -0.00034 0.00057 0.00000 0.00038 2.42599 D59 2.25614 -0.00914 -0.02391 0.00000 -0.02329 2.23285 D60 -1.80828 -0.01747 -0.04373 0.00000 -0.04335 -1.85163 D61 0.27327 -0.00618 -0.01527 0.00000 -0.01502 0.25825 D62 0.76276 0.01163 0.02331 0.00000 0.02475 0.78752 D63 -2.21843 0.00674 0.01182 0.00000 0.01255 -2.20588 D64 -1.02580 -0.00024 -0.00858 0.00000 -0.00701 -1.03281 D65 2.27620 -0.00513 -0.02006 0.00000 -0.01921 2.25699 D66 -3.13727 0.00682 0.01935 0.00000 0.01997 -3.11730 D67 0.16472 0.00193 0.00787 0.00000 0.00777 0.17249 D68 1.51503 -0.04289 -0.08456 0.00000 -0.08137 1.43365 D69 -0.56374 -0.03501 -0.07565 0.00000 -0.07331 -0.63705 D70 -2.70907 -0.02513 -0.05222 0.00000 -0.05064 -2.75971 D71 -2.97728 -0.00965 -0.01078 0.00000 -0.00971 -2.98700 D72 1.22713 -0.00177 -0.00187 0.00000 -0.00165 1.22549 D73 -0.91820 0.00811 0.02156 0.00000 0.02102 -0.89718 D74 -0.85695 -0.01415 -0.02821 0.00000 -0.02758 -0.88453 D75 -2.93572 -0.00627 -0.01930 0.00000 -0.01952 -2.95524 D76 1.20214 0.00361 0.00412 0.00000 0.00315 1.20529 D77 2.22993 0.01850 0.04513 0.00000 0.04457 2.27450 D78 -1.11761 0.01757 0.04824 0.00000 0.04675 -1.07086 D79 -1.87291 -0.00434 -0.00747 0.00000 -0.00784 -1.88075 D80 1.06273 -0.00527 -0.00436 0.00000 -0.00566 1.05708 D81 0.22304 -0.01197 -0.03523 0.00000 -0.03551 0.18753 D82 -3.12450 -0.01291 -0.03212 0.00000 -0.03333 3.12535 D83 0.00652 0.00745 0.01304 0.00000 0.01364 0.02016 D84 2.97780 0.01203 0.02360 0.00000 0.02506 3.00286 D85 2.95645 0.00426 0.01089 0.00000 0.01002 2.96648 D86 -0.35545 0.00883 0.02145 0.00000 0.02144 -0.33401 Item Value Threshold Converged? Maximum Force 0.108304 0.000450 NO RMS Force 0.027772 0.000300 NO Maximum Displacement 0.395923 0.001800 NO RMS Displacement 0.094688 0.001200 NO Predicted change in Energy=-1.411594D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498185 0.040486 0.962707 2 8 0 -0.308550 -0.671719 -0.572194 3 6 0 -0.148003 0.311642 -1.601578 4 6 0 0.802277 1.214387 -0.822922 5 6 0 0.625666 1.055905 0.960439 6 1 0 1.817645 0.895653 -1.161161 7 1 0 1.607911 0.898790 1.446462 8 8 0 -0.587623 0.518744 -2.700315 9 8 0 -1.177663 -0.282483 1.877981 10 6 0 -1.341512 2.883817 0.950090 11 6 0 0.333289 2.374292 1.773971 12 6 0 0.624361 2.708179 -0.871060 13 6 0 -1.122308 2.938750 -0.542807 14 1 0 -1.842005 1.967938 1.284732 15 1 0 -1.899168 3.759515 1.291474 16 1 0 -1.810934 2.194350 -0.959566 17 1 0 -1.317969 3.931408 -0.966633 18 1 0 0.795879 2.915113 -1.969640 19 1 0 0.189844 2.261921 2.849066 20 6 0 1.398956 3.623937 -0.046132 21 1 0 1.924283 4.513697 -0.440259 22 6 0 1.242035 3.464691 1.303528 23 1 0 1.845753 3.987054 2.062122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.702680 0.000000 3 C 2.602251 1.432622 0.000000 4 C 2.501543 2.203225 1.524562 0.000000 5 C 1.514636 2.491267 2.777845 1.799079 0.000000 6 H 3.256561 2.706334 2.097333 1.116677 2.438787 7 H 2.325155 3.195981 3.566304 2.428735 1.107117 8 O 3.695194 2.454380 1.201407 2.437283 3.893807 9 O 1.184790 2.628730 3.677026 3.668196 2.425935 10 C 2.965787 4.003273 3.814651 3.244441 2.685361 11 C 2.606943 3.898030 3.985035 2.882566 1.576535 12 C 3.426280 3.519000 2.621754 1.505120 2.466658 13 C 3.325062 3.701156 2.995324 2.599215 2.976621 14 H 2.371629 3.573157 3.734133 3.464430 2.650731 15 H 3.987734 5.063513 4.829509 4.271551 3.714011 16 H 3.171368 3.259075 2.592704 2.794257 3.304467 17 H 4.419692 4.728984 3.856771 3.449391 3.969867 18 H 4.305431 4.004745 2.793643 2.051212 3.474333 19 H 2.994413 4.534277 4.870931 3.867286 2.282833 20 C 4.178280 4.652417 3.972882 2.601030 2.864604 21 H 5.276958 5.647256 4.827039 3.505820 3.950277 22 C 3.856126 4.799223 4.507057 3.127146 2.509954 23 H 4.719975 5.769300 5.559355 4.135215 3.360648 6 7 8 9 10 6 H 0.000000 7 H 2.616046 0.000000 8 O 2.880342 4.707501 0.000000 9 O 4.426766 3.056311 4.685179 0.000000 10 C 4.288408 3.589682 4.414450 3.303526 0.000000 11 C 3.606201 1.977127 4.930555 3.058145 1.934776 12 C 2.189369 3.100350 3.099791 4.443937 2.685533 13 C 3.633171 3.946229 3.285903 4.029842 1.509903 14 H 4.530477 3.615406 4.422017 2.420266 1.096045 15 H 5.294508 4.528507 5.306328 4.147567 1.092872 16 H 3.859254 4.376751 2.708201 3.819346 2.083867 17 H 4.368721 4.855984 3.896836 5.086098 2.184451 18 H 2.403302 4.049038 2.861913 5.378074 3.618597 19 H 4.538540 2.415852 5.868454 3.047470 2.517522 20 C 2.976932 3.114150 4.542401 5.059772 3.008389 21 H 3.690707 4.089910 5.232320 6.164386 3.905765 22 C 3.606380 2.595794 5.296887 4.497360 2.671525 23 H 4.466218 3.158003 6.374269 5.234874 3.551395 11 12 13 14 15 11 C 0.000000 12 C 2.681864 0.000000 13 C 2.793714 1.792139 0.000000 14 H 2.266360 3.358326 2.190968 0.000000 15 H 2.671238 3.485693 2.154473 1.792502 0.000000 16 H 3.478835 2.490485 1.096369 2.255903 2.743119 17 H 3.558395 2.297404 1.096942 3.032899 2.338031 18 H 3.810656 1.130981 2.390785 4.294940 4.314065 19 H 1.090428 3.771908 3.699276 2.581081 3.005470 20 C 2.451538 1.455718 2.659499 3.875224 3.561628 21 H 3.465708 2.266116 3.431135 4.862244 4.264559 22 C 1.495361 2.383834 3.045600 3.428108 3.155031 23 H 2.229704 3.425037 4.085827 4.275597 3.830157 16 17 18 19 20 16 H 0.000000 17 H 1.805667 0.000000 18 H 2.887079 2.550928 0.000000 19 H 4.302715 4.429475 4.900395 0.000000 20 C 3.630630 2.885055 2.136824 3.420411 0.000000 21 H 4.427290 3.335915 2.483501 4.347233 1.105883 22 C 4.006991 3.453270 3.348839 2.223162 1.368052 23 H 5.071069 4.380136 4.301907 2.517420 2.185456 21 22 23 21 H 0.000000 22 C 2.146315 0.000000 23 H 2.558404 1.101274 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 1.003387 1.531561 -0.169697 2 8 0 2.258015 0.417093 -0.457772 3 6 0 1.850301 -0.928969 -0.185204 4 6 0 0.475272 -0.821398 -0.834828 5 6 0 -0.157111 0.862361 -0.876477 6 1 0 0.629595 -1.223670 -1.865036 7 1 0 -0.507381 1.132234 -1.891459 8 8 0 2.293172 -1.885490 0.391261 9 8 0 1.040895 2.627813 0.278132 10 6 0 -1.179767 0.562570 1.588368 11 6 0 -1.569680 1.116201 -0.224038 12 6 0 -0.723408 -1.427728 -0.155920 13 6 0 -0.603413 -0.831780 1.529966 14 1 0 -0.421624 1.343630 1.716742 15 1 0 -1.930327 0.637885 2.379163 16 1 0 0.402274 -0.742609 1.957364 17 1 0 -1.200474 -1.564046 2.087268 18 1 0 -0.443356 -2.523480 -0.151814 19 1 0 -1.926769 2.146496 -0.220247 20 6 0 -2.083776 -1.244358 -0.640573 21 1 0 -2.799215 -2.073197 -0.795980 22 6 0 -2.522802 0.051130 -0.663683 23 1 0 -3.473398 0.373884 -1.116454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1482730 0.8791599 0.6535206 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3106894676 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) = 0.822363319202E-01 A.U. after 15 cycles Convg = 0.8955D-08 -V/T = 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.100604128 0.025297149 -0.072425182 2 8 -0.057673176 0.013980764 0.004117335 3 6 0.029666855 0.007814852 0.143635336 4 6 0.020078446 0.048259355 0.071917901 5 6 -0.020943793 0.022132618 -0.045265643 6 1 0.002764560 0.001017352 0.011760037 7 1 0.003796565 -0.030473423 -0.011214458 8 8 -0.018707942 -0.025754046 -0.024327466 9 8 -0.040430125 -0.035185656 0.002594152 10 6 0.056330324 -0.025418197 0.000655691 11 6 -0.045453528 0.025760242 -0.090072606 12 6 -0.072441876 -0.005757735 -0.053108970 13 6 0.066801009 0.003738768 0.030292486 14 1 -0.010619118 -0.005601139 0.000974669 15 1 0.012732990 0.009566603 0.014276165 16 1 0.009136731 -0.011187626 -0.017651551 17 1 -0.000372385 0.007438557 -0.003524998 18 1 -0.009648164 0.011000480 0.003536452 19 1 -0.003534669 -0.003110119 0.001643394 20 6 -0.015541611 -0.001836380 0.046418452 21 1 -0.000294782 -0.011343336 -0.004658461 22 6 0.001394433 -0.024979249 -0.006517762 23 1 -0.007644874 0.004640166 -0.003054973 ------------------------------------------------------------------- Cartesian Forces: Max 0.143635336 RMS 0.036237373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.080009195 RMS 0.018252393 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00761 0.01025 0.01160 0.01984 Eigenvalues --- 0.02109 0.02743 0.03181 0.03264 0.03638 Eigenvalues --- 0.03794 0.04249 0.04699 0.04799 0.04960 Eigenvalues --- 0.05086 0.05268 0.05464 0.05764 0.05854 Eigenvalues --- 0.06080 0.06343 0.07008 0.07403 0.07509 Eigenvalues --- 0.07814 0.08132 0.08553 0.09014 0.10357 Eigenvalues --- 0.10749 0.12012 0.12372 0.14467 0.14779 Eigenvalues --- 0.15575 0.15825 0.17547 0.19700 0.20170 Eigenvalues --- 0.23253 0.24859 0.26932 0.29516 0.31626 Eigenvalues --- 0.31786 0.36807 0.37132 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37827 0.39832 0.54818 0.59471 Eigenvalues --- 0.78560 0.80208 0.91274 RFO step: Lambda=-1.96236683D-01 EMin= 4.16986286D-03 Quartic linear search produced a step of 0.63559. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.08914854 RMS(Int)= 0.01258845 Iteration 2 RMS(Cart)= 0.01685784 RMS(Int)= 0.00206221 Iteration 3 RMS(Cart)= 0.00004068 RMS(Int)= 0.00206192 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00206192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21760 -0.08001 -0.07643 -0.20386 -0.28360 2.93400 R2 2.86225 -0.01568 0.01651 -0.03312 -0.01726 2.84498 R3 2.23893 0.03478 -0.05894 0.05264 -0.00630 2.23263 R4 2.70726 -0.05620 -0.05431 -0.08886 -0.14480 2.56246 R5 2.88100 -0.00915 0.06019 -0.02833 0.03384 2.91484 R6 2.27033 0.02465 -0.04564 0.03859 -0.00704 2.26329 R7 3.39977 -0.07943 -0.04210 -0.20090 -0.24232 3.15745 R8 2.11021 -0.00134 0.03738 -0.01294 0.02443 2.13465 R9 2.84426 -0.01859 0.13514 -0.05197 0.08532 2.92959 R10 2.09215 0.00277 0.02972 -0.00410 0.02562 2.11777 R11 2.97922 -0.02169 0.07767 -0.06126 0.01291 2.99213 R12 3.65620 -0.06728 -0.07137 -0.19959 -0.26882 3.38738 R13 2.85330 -0.01621 -0.02042 -0.01951 -0.03653 2.81677 R14 2.07122 0.00983 0.02085 0.00994 0.03079 2.10202 R15 2.06523 0.00563 0.01831 0.00377 0.02208 2.08731 R16 2.06061 0.00241 0.01636 -0.00088 0.01548 2.07609 R17 2.82582 -0.02534 0.06169 -0.06051 -0.00090 2.82492 R18 3.38665 -0.07661 -0.08493 -0.20583 -0.29080 3.09585 R19 2.13724 -0.00289 0.04883 -0.01852 0.03031 2.16755 R20 2.75091 -0.01005 0.10870 -0.04043 0.06958 2.82049 R21 2.07184 0.00857 0.02111 0.00779 0.02891 2.10074 R22 2.07292 0.00816 0.02157 0.00702 0.02859 2.10151 R23 2.08982 -0.00761 0.02873 -0.02081 0.00792 2.09774 R24 2.58524 -0.03006 0.10707 -0.05940 0.04672 2.63197 R25 2.08111 -0.00409 0.02504 -0.01406 0.01099 2.09209 A1 1.76851 0.02195 0.05039 0.03968 0.09088 1.85940 A2 2.27345 -0.05679 -0.08438 -0.09692 -0.18322 2.09023 A3 2.22615 0.03665 0.03729 0.06208 0.09904 2.32519 A4 1.95314 -0.03010 -0.05457 -0.05333 -0.11208 1.84106 A5 1.68033 0.04520 0.09021 0.08101 0.17150 1.85183 A6 2.39564 -0.05640 -0.09187 -0.09754 -0.18983 2.20581 A7 2.20570 0.01153 0.00196 0.01763 0.01943 2.22513 A8 1.97461 -0.03439 -0.07813 -0.06435 -0.14153 1.83308 A9 1.81630 0.01549 0.02668 0.03343 0.05413 1.87043 A10 2.09170 -0.00212 0.00791 -0.01698 -0.00409 2.08761 A11 1.94375 -0.00329 -0.00351 -0.01479 -0.01850 1.92525 A12 1.67853 0.02502 0.04632 0.05865 0.10356 1.78209 A13 1.96176 -0.00322 -0.00310 -0.00139 -0.00515 1.95661 A14 1.70458 0.00528 0.00696 0.01995 0.03098 1.73556 A15 2.16821 -0.01130 -0.02526 -0.03741 -0.06379 2.10442 A16 2.00672 0.00484 0.01191 0.00040 0.01005 2.01677 A17 1.93967 -0.00041 0.00140 -0.00711 -0.00492 1.93475 A18 2.04435 -0.01451 -0.02751 -0.02700 -0.05761 1.98675 A19 1.62751 0.01286 0.02612 0.04308 0.07207 1.69957 A20 1.88067 -0.00100 0.02147 -0.00195 0.02202 1.90269 A21 1.61601 0.00180 -0.01154 0.01061 -0.00080 1.61521 A22 2.11730 -0.01050 -0.02124 -0.03414 -0.05745 2.05985 A23 1.98076 -0.00160 -0.00589 -0.00282 -0.00895 1.97181 A24 1.93241 0.00938 0.00694 0.02429 0.03122 1.96363 A25 1.91898 0.00016 0.00663 0.00046 0.00650 1.92548 A26 1.73253 0.01296 0.00949 0.02905 0.03789 1.77042 A27 2.03419 -0.00887 -0.02612 -0.01786 -0.04331 1.99088 A28 1.91213 0.00534 0.05074 0.00772 0.05836 1.97049 A29 1.91039 -0.00383 0.00337 -0.00959 -0.00515 1.90524 A30 1.77221 -0.00151 -0.01390 0.00214 -0.01475 1.75746 A31 2.05473 -0.00106 -0.01927 -0.00367 -0.02268 2.03206 A32 1.81011 0.00836 -0.00591 0.01683 0.00627 1.81639 A33 1.76678 0.01870 0.04645 0.04704 0.09257 1.85935 A34 2.14518 -0.02315 -0.01933 -0.05403 -0.06839 2.07679 A35 1.87778 -0.00795 -0.01010 -0.01326 -0.02170 1.85608 A36 1.91121 0.00069 -0.00734 -0.00041 -0.01163 1.89958 A37 1.93334 0.00466 -0.00062 0.00815 0.00731 1.94065 A38 1.89432 0.00122 0.01503 0.00370 0.01884 1.91317 A39 1.83377 0.00363 -0.00518 0.01690 0.01289 1.84666 A40 1.97039 0.00755 0.02005 0.01484 0.03418 2.00458 A41 2.04337 -0.00854 -0.01528 -0.03123 -0.04770 1.99567 A42 1.79210 -0.00504 -0.02041 -0.00693 -0.02742 1.76468 A43 1.93426 0.00162 0.00844 0.00307 0.00940 1.94366 A44 2.16150 -0.00641 0.00030 -0.01491 -0.01614 2.14536 A45 2.00954 -0.00402 -0.03509 -0.00340 -0.03528 1.97426 A46 2.09410 0.01026 0.03437 0.01870 0.05129 2.14539 A47 2.05438 -0.00167 -0.01669 -0.01171 -0.02835 2.02604 A48 2.05140 0.00159 0.00468 0.00961 0.01414 2.06553 A49 2.16697 0.00056 0.01296 0.00370 0.01667 2.18363 D1 -0.82441 0.01915 0.03243 0.04968 0.07968 -0.74474 D2 2.49558 0.00203 0.00340 0.01018 0.02217 2.51774 D3 0.40309 0.00403 0.01059 0.00343 0.01260 0.41569 D4 -1.72819 0.00652 0.01750 0.01719 0.02932 -1.69887 D5 2.58080 -0.00763 -0.01211 -0.01576 -0.03158 2.54923 D6 -2.91015 0.00727 0.01665 0.01891 0.04008 -2.87007 D7 1.24175 0.00976 0.02356 0.03267 0.05680 1.29856 D8 -0.73244 -0.00439 -0.00605 -0.00028 -0.00409 -0.73653 D9 0.74254 -0.00902 -0.01940 -0.02244 -0.03985 0.70269 D10 -2.33906 -0.01754 -0.02905 -0.04756 -0.07082 -2.40988 D11 -0.44083 0.00097 0.00735 0.00639 0.01235 -0.42848 D12 1.67162 -0.01188 -0.02347 -0.02528 -0.05236 1.61926 D13 -2.40140 -0.00390 0.00070 -0.00960 -0.01197 -2.41336 D14 2.65020 0.00463 0.00870 0.02155 0.03346 2.68366 D15 -1.52053 -0.00822 -0.02212 -0.01012 -0.03125 -1.55178 D16 0.68964 -0.00024 0.00205 0.00557 0.00914 0.69878 D17 -0.02312 -0.00167 -0.00954 0.00425 -0.00464 -0.02776 D18 2.26921 -0.01201 -0.03452 -0.03138 -0.06364 2.20557 D19 -2.17354 -0.00411 -0.01556 0.00318 -0.00913 -2.18267 D20 -2.06180 0.00340 0.01337 0.01393 0.02402 -2.03778 D21 0.23053 -0.00694 -0.01160 -0.02170 -0.03498 0.19555 D22 2.07096 0.00096 0.00736 0.01286 0.01953 2.09049 D23 2.17943 -0.00430 -0.00423 -0.00876 -0.01664 2.16279 D24 -1.81142 -0.01464 -0.02920 -0.04439 -0.07564 -1.88706 D25 0.02901 -0.00674 -0.01024 -0.00983 -0.02114 0.00788 D26 0.85063 -0.01569 -0.02562 -0.02172 -0.04308 0.80755 D27 -1.09439 -0.01608 -0.02860 -0.02867 -0.05545 -1.14985 D28 3.02461 -0.02392 -0.05750 -0.04633 -0.10005 2.92457 D29 -1.26433 0.00977 0.03379 0.02335 0.06000 -1.20433 D30 3.07383 0.00937 0.03082 0.01640 0.04762 3.12145 D31 0.90965 0.00153 0.00192 -0.00126 0.00303 0.91268 D32 2.99136 0.00170 0.01572 0.01043 0.02711 3.01847 D33 1.04634 0.00131 0.01274 0.00348 0.01474 1.06107 D34 -1.11784 -0.00654 -0.01616 -0.01418 -0.02985 -1.14770 D35 -0.93244 -0.00188 -0.01212 -0.01305 -0.02507 -0.95752 D36 1.11503 -0.00203 -0.01333 -0.01368 -0.02695 1.08808 D37 -2.77982 -0.00705 -0.01329 -0.02955 -0.04377 -2.82359 D38 1.05428 -0.00177 -0.01352 -0.00581 -0.01862 1.03566 D39 3.10175 -0.00191 -0.01472 -0.00644 -0.02050 3.08125 D40 -0.79309 -0.00694 -0.01469 -0.02231 -0.03732 -0.83041 D41 3.07501 0.00092 -0.00395 0.00321 -0.00223 3.07278 D42 -1.16071 0.00077 -0.00515 0.00258 -0.00411 -1.16481 D43 1.22763 -0.00425 -0.00512 -0.01329 -0.02092 1.20671 D44 -0.93809 -0.00354 -0.01696 -0.00923 -0.02579 -0.96388 D45 -3.07691 0.00140 0.00642 -0.00005 0.00611 -3.07081 D46 1.02194 0.00542 0.03573 0.00780 0.04308 1.06502 D47 1.08100 -0.00477 -0.02296 -0.00865 -0.03113 1.04987 D48 -1.05783 0.00016 0.00042 0.00054 0.00077 -1.05706 D49 3.04103 0.00418 0.02973 0.00839 0.03775 3.07877 D50 3.09329 -0.00687 -0.03085 -0.01225 -0.04198 3.05130 D51 0.95446 -0.00193 -0.00747 -0.00306 -0.01009 0.94438 D52 -1.22987 0.00209 0.02184 0.00479 0.02689 -1.20298 D53 -0.11971 -0.00094 -0.00982 0.00378 -0.00439 -0.12411 D54 2.07899 -0.00829 -0.02257 -0.02132 -0.04310 2.03589 D55 -2.09431 0.00034 -0.00457 0.00188 -0.00178 -2.09609 D56 -1.88259 -0.00188 -0.00501 -0.00644 -0.01074 -1.89334 D57 0.31611 -0.00923 -0.01776 -0.03154 -0.04945 0.26666 D58 2.42599 -0.00060 0.00024 -0.00834 -0.00813 2.41786 D59 2.23285 -0.00823 -0.01480 -0.02394 -0.03746 2.19540 D60 -1.85163 -0.01558 -0.02755 -0.04903 -0.07617 -1.92780 D61 0.25825 -0.00696 -0.00955 -0.02584 -0.03484 0.22341 D62 0.78752 0.01140 0.01573 0.02787 0.04387 0.83139 D63 -2.20588 0.00793 0.00797 0.01626 0.02410 -2.18178 D64 -1.03281 -0.00387 -0.00445 -0.00739 -0.01009 -1.04290 D65 2.25699 -0.00734 -0.01221 -0.01900 -0.02987 2.22712 D66 -3.11730 0.00257 0.01269 0.00499 0.01783 -3.09948 D67 0.17249 -0.00090 0.00494 -0.00662 -0.00195 0.17054 D68 1.43365 -0.02408 -0.05172 -0.06403 -0.11271 1.32094 D69 -0.63705 -0.02410 -0.04659 -0.06824 -0.11190 -0.74895 D70 -2.75971 -0.01747 -0.03219 -0.04891 -0.07937 -2.83908 D71 -2.98700 -0.00281 -0.00617 -0.00985 -0.01548 -3.00247 D72 1.22549 -0.00282 -0.00105 -0.01405 -0.01467 1.21082 D73 -0.89718 0.00380 0.01336 0.00528 0.01786 -0.87931 D74 -0.88453 -0.00153 -0.01753 -0.00816 -0.02576 -0.91030 D75 -2.95524 -0.00154 -0.01240 -0.01237 -0.02495 -2.98019 D76 1.20529 0.00508 0.00200 0.00696 0.00758 1.21287 D77 2.27450 0.00571 0.02833 0.01450 0.04230 2.31680 D78 -1.07086 0.00601 0.02971 0.01901 0.04754 -1.02333 D79 -1.88075 -0.00051 -0.00498 -0.00588 -0.01106 -1.89181 D80 1.05708 -0.00022 -0.00360 -0.00138 -0.00583 1.05124 D81 0.18753 -0.00703 -0.02257 -0.01749 -0.04045 0.14708 D82 3.12535 -0.00674 -0.02118 -0.01299 -0.03522 3.09013 D83 0.02016 0.00415 0.00867 0.00646 0.01562 0.03578 D84 3.00286 0.00795 0.01593 0.01933 0.03628 3.03914 D85 2.96648 0.00241 0.00637 0.00666 0.01235 2.97883 D86 -0.33401 0.00621 0.01363 0.01953 0.03302 -0.30099 Item Value Threshold Converged? Maximum Force 0.080009 0.000450 NO RMS Force 0.018252 0.000300 NO Maximum Displacement 0.450183 0.001800 NO RMS Displacement 0.098571 0.001200 NO Predicted change in Energy=-1.341219D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466889 -0.005501 0.894550 2 8 0 -0.393076 -0.718755 -0.482548 3 6 0 -0.198715 0.268436 -1.391614 4 6 0 0.799533 1.252405 -0.747783 5 6 0 0.624643 1.031353 0.899118 6 1 0 1.834161 0.941156 -1.077451 7 1 0 1.613698 0.815712 1.379936 8 8 0 -0.727528 0.362662 -2.462089 9 8 0 -1.200535 -0.411663 1.726797 10 6 0 -1.231701 2.875161 0.912781 11 6 0 0.298880 2.362460 1.692269 12 6 0 0.574407 2.779002 -0.896648 13 6 0 -1.015589 2.982017 -0.558166 14 1 0 -1.753712 1.938341 1.208027 15 1 0 -1.756512 3.753925 1.327984 16 1 0 -1.682830 2.221187 -1.018305 17 1 0 -1.198266 3.992429 -0.985249 18 1 0 0.700639 3.020435 -2.010841 19 1 0 0.123940 2.212553 2.766460 20 6 0 1.370890 3.713791 -0.048440 21 1 0 1.885711 4.608632 -0.456473 22 6 0 1.195593 3.497902 1.316291 23 1 0 1.757235 4.012426 2.119699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.552604 0.000000 3 C 2.318083 1.355996 0.000000 4 C 2.425574 2.319082 1.542469 0.000000 5 C 1.505500 2.451047 2.550963 1.670848 0.000000 6 H 3.174866 2.840739 2.164217 1.129607 2.319028 7 H 2.288849 3.138563 3.356463 2.319646 1.120677 8 O 3.386813 2.280330 1.197680 2.462194 3.684185 9 O 1.181457 2.372236 3.345246 3.590675 2.469540 10 C 2.980517 3.945436 3.629368 3.084918 2.616453 11 C 2.613426 3.834386 3.760701 2.727037 1.583368 12 C 3.470756 3.652644 2.673135 1.550271 2.506307 13 C 3.367004 3.753526 2.953885 2.514394 2.935835 14 H 2.352171 3.430676 3.459008 3.288581 2.564104 15 H 3.998035 5.014166 4.687386 4.135188 3.642284 16 H 3.177368 3.254806 2.480966 2.678403 3.227483 17 H 4.477947 4.805861 3.877159 3.399312 3.954973 18 H 4.354389 4.184905 2.960705 2.175092 3.525632 19 H 2.961907 4.406351 4.601443 3.705161 2.265591 20 C 4.254386 4.790354 4.017244 2.621822 2.941127 21 H 5.352589 5.794359 4.904755 3.539619 4.028007 22 C 3.900710 4.851792 4.439177 3.075633 2.565907 23 H 4.753047 5.812022 5.492952 4.093576 3.414583 6 7 8 9 10 6 H 0.000000 7 H 2.470444 0.000000 8 O 2.968859 4.521919 0.000000 9 O 4.347793 3.089769 4.286033 0.000000 10 C 4.135324 3.543425 4.237521 3.386267 0.000000 11 C 3.471100 2.053954 4.723493 3.153601 1.792524 12 C 2.235475 3.180797 3.159800 4.495913 2.558379 13 C 3.543423 3.919473 3.250987 4.095403 1.490573 14 H 4.369282 3.553773 4.123781 2.469341 1.112339 15 H 5.156619 4.471478 5.188846 4.221408 1.104558 16 H 3.743154 4.312078 2.539926 3.834070 2.088131 17 H 4.302834 4.857240 3.946879 5.172159 2.202708 18 H 2.545484 4.146306 3.050744 5.418828 3.507507 19 H 4.395106 2.468399 5.611133 3.117955 2.390175 20 C 2.993491 3.240074 4.632399 5.175236 2.898400 21 H 3.720033 4.222870 5.373990 6.284500 3.820737 22 C 3.560157 2.715328 5.272975 4.603764 2.538184 23 H 4.434003 3.284331 6.362987 5.336229 3.418151 11 12 13 14 15 11 C 0.000000 12 C 2.636648 0.000000 13 C 2.678831 1.638253 0.000000 14 H 2.151163 3.249078 2.180257 0.000000 15 H 2.508689 3.366400 2.168495 1.819544 0.000000 16 H 3.360706 2.328321 1.111665 2.245347 2.803532 17 H 3.473809 2.150029 1.112072 3.055857 2.391563 18 H 3.782508 1.147018 2.248817 4.189974 4.209912 19 H 1.098618 3.733918 3.597741 2.455500 2.825091 20 C 2.450586 1.492538 2.547665 3.807108 3.417133 21 H 3.490045 2.293647 3.327727 4.811072 4.144949 22 C 1.494885 2.408274 2.944325 3.338015 2.963209 23 H 2.243186 3.466809 3.990145 4.178483 3.611101 16 17 18 19 20 16 H 0.000000 17 H 1.836626 0.000000 18 H 2.702748 2.366949 0.000000 19 H 4.193917 4.357925 4.879330 0.000000 20 C 3.534644 2.748783 2.186549 3.425239 0.000000 21 H 4.330131 3.189079 2.518497 4.385467 1.110077 22 C 3.919905 3.357410 3.397464 2.214396 1.392777 23 H 4.988953 4.286734 4.377420 2.515053 2.222448 21 22 23 21 H 0.000000 22 C 2.202879 0.000000 23 H 2.647382 1.107087 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 1.299695 1.252424 -0.168039 2 8 0 2.322057 0.108466 -0.406191 3 6 0 1.628474 -1.041650 -0.219375 4 6 0 0.246496 -0.817800 -0.866863 5 6 0 0.025642 0.838344 -0.854958 6 1 0 0.310498 -1.197172 -1.928933 7 1 0 -0.216971 1.215846 -1.881870 8 8 0 2.011762 -2.015951 0.362230 9 8 0 1.651196 2.254868 0.349062 10 6 0 -1.090131 0.636119 1.503003 11 6 0 -1.313210 1.300171 -0.146970 12 6 0 -1.028930 -1.321105 -0.143458 13 6 0 -0.828766 -0.828150 1.405995 14 1 0 -0.166039 1.231903 1.671502 15 1 0 -1.848840 0.880459 2.267664 16 1 0 0.197226 -0.979766 1.806185 17 1 0 -1.568031 -1.470792 1.932496 18 1 0 -0.965368 -2.466265 -0.128639 19 1 0 -1.433605 2.390338 -0.083715 20 6 0 -2.363964 -0.861067 -0.626905 21 1 0 -3.215239 -1.552924 -0.797006 22 6 0 -2.508057 0.523959 -0.599207 23 1 0 -3.377249 1.081853 -0.997831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2795080 0.8626248 0.6638274 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 470.4341768151 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) = -0.511668822475E-01 A.U. after 14 cycles Convg = 0.9157D-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 0.083177118 0.002088227 -0.066609006 2 8 -0.039994177 0.004052265 0.059893169 3 6 0.052486803 0.045462425 0.055640202 4 6 0.011040715 0.033164522 0.059651623 5 6 -0.001727154 0.041266978 -0.033237333 6 1 -0.008508287 0.004528172 0.005423070 7 1 -0.004950600 -0.020996496 -0.008478148 8 8 -0.024216083 -0.012916653 -0.045357134 9 8 -0.044739495 -0.031058736 0.027964936 10 6 0.047550727 -0.032258552 0.032610798 11 6 -0.050490584 0.024720190 -0.073761944 12 6 -0.045664371 -0.016211920 -0.034464366 13 6 0.052552600 0.006006998 0.001507514 14 1 -0.015126709 0.003112629 -0.003171342 15 1 0.012035143 0.001566703 0.008102085 16 1 0.006064252 -0.000779453 -0.012555681 17 1 -0.009127785 0.002268536 0.002634602 18 1 -0.001152507 -0.001140392 0.015302775 19 1 -0.000390038 -0.002366106 0.000476880 20 6 -0.023422548 -0.018863283 0.058038436 21 1 -0.002800519 -0.015187091 0.000829627 22 6 0.016306763 -0.017530273 -0.042269477 23 1 -0.008903263 0.001071310 -0.008171288 ------------------------------------------------------------------- Cartesian Forces: Max 0.083177118 RMS 0.031069262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062546965 RMS 0.014530522 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= -1.33D-01 DEPred=-1.34D-01 R= 9.95D-01 SS= 1.41D+00 RLast= 8.30D-01 DXNew= 8.4853D-01 2.4901D+00 Trust test= 9.95D-01 RLast= 8.30D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00428 0.00767 0.01067 0.01200 0.01863 Eigenvalues --- 0.01986 0.02739 0.03162 0.03311 0.03658 Eigenvalues --- 0.03786 0.04266 0.04695 0.04764 0.05026 Eigenvalues --- 0.05073 0.05454 0.05640 0.05748 0.05814 Eigenvalues --- 0.06187 0.06435 0.06744 0.07309 0.07562 Eigenvalues --- 0.07670 0.08369 0.08620 0.09257 0.10370 Eigenvalues --- 0.10737 0.11901 0.12491 0.14336 0.14847 Eigenvalues --- 0.15551 0.15848 0.17435 0.19654 0.21269 Eigenvalues --- 0.23380 0.24942 0.27113 0.30775 0.31641 Eigenvalues --- 0.36229 0.36885 0.37084 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37378 0.38230 0.39674 0.54177 0.58829 Eigenvalues --- 0.78463 0.80258 0.93898 RFO step: Lambda=-7.27263819D-02 EMin= 4.28383871D-03 Quartic linear search produced a step of 0.53775. Iteration 1 RMS(Cart)= 0.06439994 RMS(Int)= 0.01805528 Iteration 2 RMS(Cart)= 0.02397823 RMS(Int)= 0.00202173 Iteration 3 RMS(Cart)= 0.00012406 RMS(Int)= 0.00201750 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00201750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93400 -0.06255 -0.15251 -0.16568 -0.31971 2.61429 R2 2.84498 -0.00930 -0.00928 -0.00147 -0.00784 2.83714 R3 2.23263 0.05816 -0.00339 0.05416 0.05077 2.28340 R4 2.56246 0.01742 -0.07787 0.14369 0.06438 2.62684 R5 2.91484 -0.01914 0.01820 -0.03453 -0.01845 2.89640 R6 2.26329 0.05022 -0.00379 0.05170 0.04791 2.31120 R7 3.15745 -0.05046 -0.13031 -0.09997 -0.22871 2.92873 R8 2.13465 -0.01062 0.01314 -0.02158 -0.00844 2.12620 R9 2.92959 -0.03952 0.04588 -0.04826 0.00008 2.92967 R10 2.11777 -0.00397 0.01378 -0.00877 0.00501 2.12278 R11 2.99213 -0.03055 0.00694 -0.04911 -0.04480 2.94733 R12 3.38738 -0.05988 -0.14456 -0.23977 -0.38230 3.00508 R13 2.81677 0.00490 -0.01964 0.04991 0.03302 2.84979 R14 2.10202 0.00364 0.01656 0.00236 0.01892 2.12093 R15 2.08731 -0.00143 0.01187 -0.00773 0.00414 2.09146 R16 2.07609 0.00085 0.00832 0.00336 0.01169 2.08777 R17 2.82492 -0.02407 -0.00048 -0.02431 -0.02648 2.79844 R18 3.09585 -0.04684 -0.15638 -0.09150 -0.24822 2.84763 R19 2.16755 -0.01523 0.01630 -0.03115 -0.01485 2.15270 R20 2.82049 -0.02485 0.03742 -0.03093 0.00629 2.82678 R21 2.10074 0.00209 0.01554 -0.00050 0.01505 2.11579 R22 2.10151 0.00255 0.01538 0.00157 0.01695 2.11846 R23 2.09774 -0.01385 0.00426 -0.02439 -0.02013 2.07761 R24 2.63197 -0.06229 0.02513 -0.06383 -0.04103 2.59094 R25 2.09209 -0.00995 0.00591 -0.01828 -0.01237 2.07972 A1 1.85940 0.00561 0.04887 0.00664 0.05692 1.91632 A2 2.09023 -0.02446 -0.09853 -0.01615 -0.11722 1.97301 A3 2.32519 0.01974 0.05326 0.01602 0.06697 2.39216 A4 1.84106 -0.00726 -0.06027 0.04025 -0.02634 1.81473 A5 1.85183 0.00736 0.09223 -0.02206 0.06498 1.91681 A6 2.20581 -0.02102 -0.10208 -0.00807 -0.10769 2.09813 A7 2.22513 0.01367 0.01045 0.02921 0.04207 2.26720 A8 1.83308 -0.00926 -0.07611 0.00580 -0.07291 1.76017 A9 1.87043 0.00679 0.02911 0.00042 0.02533 1.89576 A10 2.08761 -0.00756 -0.00220 -0.03108 -0.02665 2.06096 A11 1.92525 -0.00459 -0.00995 -0.00484 -0.01357 1.91168 A12 1.78209 0.01407 0.05569 0.03165 0.08658 1.86867 A13 1.95661 -0.00035 -0.00277 0.00075 -0.00344 1.95317 A14 1.73556 0.01171 0.01666 0.04767 0.06805 1.80361 A15 2.10442 -0.01253 -0.03430 -0.06405 -0.09792 2.00649 A16 2.01677 -0.00078 0.00540 -0.01102 -0.00821 2.00856 A17 1.93475 -0.00239 -0.00265 -0.01124 -0.01306 1.92169 A18 1.98675 -0.01042 -0.03098 -0.01272 -0.04522 1.94153 A19 1.69957 0.01195 0.03875 0.04496 0.08604 1.78562 A20 1.90269 -0.00407 0.01184 0.00717 0.02035 1.92304 A21 1.61521 0.00919 -0.00043 0.06747 0.06807 1.68328 A22 2.05985 -0.00774 -0.03089 -0.04235 -0.07466 1.98519 A23 1.97181 -0.00113 -0.00481 -0.01041 -0.01793 1.95388 A24 1.96363 0.00633 0.01679 0.00356 0.02072 1.98435 A25 1.92548 -0.00268 0.00350 -0.01726 -0.01254 1.91294 A26 1.77042 0.01440 0.02038 0.04755 0.06612 1.83654 A27 1.99088 -0.00425 -0.02329 -0.01158 -0.03357 1.95731 A28 1.97049 -0.00655 0.03138 -0.03335 -0.00449 1.96601 A29 1.90524 -0.00581 -0.00277 -0.01261 -0.01394 1.89131 A30 1.75746 0.00226 -0.00793 0.02901 0.02058 1.77804 A31 2.03206 0.00269 -0.01219 -0.00385 -0.01726 2.01480 A32 1.81639 0.01129 0.00337 0.03527 0.03167 1.84806 A33 1.85935 0.00878 0.04978 0.02040 0.06873 1.92808 A34 2.07679 -0.01885 -0.03678 -0.06085 -0.09345 1.98334 A35 1.85608 -0.00217 -0.01167 0.03039 0.01839 1.87447 A36 1.89958 -0.00160 -0.00625 -0.01659 -0.02464 1.87495 A37 1.94065 0.00424 0.00393 0.00284 0.00743 1.94807 A38 1.91317 -0.00516 0.01013 -0.00729 0.00209 1.91526 A39 1.84666 0.00603 0.00693 0.01229 0.02014 1.86681 A40 2.00458 0.00052 0.01838 -0.01700 0.00068 2.00526 A41 1.99567 -0.00379 -0.02565 -0.01064 -0.03731 1.95835 A42 1.76468 0.00456 -0.01474 0.04295 0.02925 1.79393 A43 1.94366 -0.00280 0.00505 -0.02160 -0.01747 1.92619 A44 2.14536 -0.00830 -0.00868 -0.01508 -0.02405 2.12131 A45 1.97426 0.00782 -0.01897 0.01410 -0.00422 1.97004 A46 2.14539 0.00074 0.02758 0.00264 0.02986 2.17525 A47 2.02604 0.00088 -0.01524 -0.00958 -0.02567 2.00037 A48 2.06553 0.00170 0.00760 0.01380 0.02162 2.08716 A49 2.18363 -0.00228 0.00896 -0.00190 0.00721 2.19085 D1 -0.74474 0.01519 0.04285 0.10263 0.13855 -0.60619 D2 2.51774 0.00689 0.01192 0.05445 0.06926 2.58700 D3 0.41569 -0.00023 0.00677 -0.04725 -0.04478 0.37091 D4 -1.69887 0.00051 0.01577 -0.03519 -0.02468 -1.72355 D5 2.54923 -0.00544 -0.01698 -0.03626 -0.05822 2.49101 D6 -2.87007 0.00497 0.02155 0.00680 0.02966 -2.84041 D7 1.29856 0.00570 0.03055 0.01887 0.04976 1.34831 D8 -0.73653 -0.00025 -0.00220 0.01780 0.01622 -0.72031 D9 0.70269 -0.00749 -0.02143 -0.07669 -0.09901 0.60367 D10 -2.40988 -0.00814 -0.03808 -0.04457 -0.08350 -2.49338 D11 -0.42848 0.00636 0.00664 0.06037 0.06667 -0.36181 D12 1.61926 -0.00027 -0.02816 0.05785 0.02734 1.64661 D13 -2.41336 -0.00059 -0.00643 0.03271 0.02406 -2.38931 D14 2.68366 0.00625 0.01799 0.02695 0.04594 2.72961 D15 -1.55178 -0.00037 -0.01680 0.02442 0.00662 -1.54516 D16 0.69878 -0.00070 0.00492 -0.00072 0.00333 0.70211 D17 -0.02776 0.00423 -0.00250 0.02888 0.02370 -0.00406 D18 2.20557 -0.00466 -0.03422 -0.02349 -0.05805 2.14752 D19 -2.18267 0.00281 -0.00491 0.01785 0.01392 -2.16875 D20 -2.03778 0.00344 0.01292 0.02756 0.03725 -2.00052 D21 0.19555 -0.00545 -0.01881 -0.02480 -0.04449 0.15106 D22 2.09049 0.00201 0.01050 0.01654 0.02748 2.11797 D23 2.16279 -0.00174 -0.00895 0.01164 -0.00134 2.16145 D24 -1.88706 -0.01063 -0.04068 -0.04072 -0.08309 -1.97016 D25 0.00788 -0.00316 -0.01137 0.00062 -0.01112 -0.00324 D26 0.80755 -0.00021 -0.02317 0.05870 0.03797 0.84552 D27 -1.14985 -0.00600 -0.02982 0.00195 -0.02891 -1.17876 D28 2.92457 -0.00514 -0.05380 0.02694 -0.02524 2.89933 D29 -1.20433 0.00497 0.03226 0.04402 0.08167 -1.12267 D30 3.12145 -0.00081 0.02561 -0.01273 0.01479 3.13624 D31 0.91268 0.00005 0.00163 0.01227 0.01846 0.93114 D32 3.01847 0.00244 0.01458 0.03118 0.04717 3.06565 D33 1.06107 -0.00334 0.00792 -0.02557 -0.01970 1.04137 D34 -1.14770 -0.00249 -0.01605 -0.00058 -0.01604 -1.16373 D35 -0.95752 -0.00439 -0.01348 -0.04168 -0.05540 -1.01292 D36 1.08808 -0.00450 -0.01449 -0.03311 -0.04849 1.03958 D37 -2.82359 -0.01198 -0.02354 -0.08727 -0.11193 -2.93552 D38 1.03566 0.00287 -0.01002 0.00389 -0.00514 1.03052 D39 3.08125 0.00276 -0.01103 0.01246 0.00177 3.08302 D40 -0.83041 -0.00472 -0.02007 -0.04170 -0.06167 -0.89209 D41 3.07278 0.00297 -0.00120 0.01141 0.00910 3.08188 D42 -1.16481 0.00286 -0.00221 0.01999 0.01601 -1.14880 D43 1.20671 -0.00462 -0.01125 -0.03417 -0.04743 1.15928 D44 -0.96388 -0.00204 -0.01387 -0.01285 -0.02563 -0.98951 D45 -3.07081 -0.00214 0.00328 -0.01894 -0.01539 -3.08620 D46 1.06502 -0.00384 0.02317 -0.02441 -0.00015 1.06488 D47 1.04987 -0.00042 -0.01674 0.00461 -0.01044 1.03943 D48 -1.05706 -0.00053 0.00041 -0.00148 -0.00020 -1.05726 D49 3.07877 -0.00222 0.02030 -0.00696 0.01504 3.09382 D50 3.05130 -0.00025 -0.02258 0.01287 -0.00924 3.04207 D51 0.94438 -0.00036 -0.00542 0.00679 0.00100 0.94538 D52 -1.20298 -0.00205 0.01446 0.00131 0.01625 -1.18673 D53 -0.12411 0.00356 -0.00236 0.03298 0.03277 -0.09133 D54 2.03589 -0.00028 -0.02318 0.02349 0.00121 2.03710 D55 -2.09609 0.00094 -0.00096 -0.00589 -0.00572 -2.10181 D56 -1.89334 -0.00466 -0.00578 -0.04505 -0.04953 -1.94286 D57 0.26666 -0.00851 -0.02659 -0.05455 -0.08109 0.18557 D58 2.41786 -0.00728 -0.00437 -0.08393 -0.08802 2.32984 D59 2.19540 -0.00530 -0.02014 -0.01605 -0.03467 2.16073 D60 -1.92780 -0.00915 -0.04096 -0.02554 -0.06623 -1.99402 D61 0.22341 -0.00792 -0.01874 -0.05492 -0.07316 0.15025 D62 0.83139 0.00989 0.02359 0.04774 0.07025 0.90164 D63 -2.18178 0.00761 0.01296 0.02934 0.04130 -2.14048 D64 -1.04290 -0.00541 -0.00543 -0.00976 -0.01443 -1.05733 D65 2.22712 -0.00770 -0.01606 -0.02816 -0.04338 2.18374 D66 -3.09948 -0.00114 0.00959 -0.01183 -0.00273 -3.10220 D67 0.17054 -0.00342 -0.00105 -0.03023 -0.03168 0.13886 D68 1.32094 -0.01489 -0.06061 -0.07542 -0.13470 1.18625 D69 -0.74895 -0.01645 -0.06017 -0.07899 -0.13760 -0.88655 D70 -2.83908 -0.01415 -0.04268 -0.07512 -0.11667 -2.95575 D71 -3.00247 -0.00124 -0.00832 -0.02602 -0.03411 -3.03658 D72 1.21082 -0.00280 -0.00789 -0.02959 -0.03702 1.17380 D73 -0.87931 -0.00049 0.00961 -0.02572 -0.01608 -0.89539 D74 -0.91030 0.00171 -0.01385 -0.01445 -0.02844 -0.93874 D75 -2.98019 0.00015 -0.01342 -0.01802 -0.03135 -3.01154 D76 1.21287 0.00245 0.00408 -0.01415 -0.01041 1.20246 D77 2.31680 -0.00158 0.02275 -0.01802 0.00436 2.32116 D78 -1.02333 0.00009 0.02556 -0.00838 0.01673 -1.00660 D79 -1.89181 -0.00090 -0.00595 -0.02673 -0.03204 -1.92386 D80 1.05124 0.00078 -0.00314 -0.01710 -0.01967 1.03158 D81 0.14708 -0.00206 -0.02175 0.00187 -0.02045 0.12663 D82 3.09013 -0.00038 -0.01894 0.01150 -0.00807 3.08206 D83 0.03578 0.00100 0.00840 -0.00520 0.00314 0.03892 D84 3.03914 0.00381 0.01951 0.01584 0.03505 3.07419 D85 2.97883 0.00150 0.00664 0.00213 0.00878 2.98761 D86 -0.30099 0.00431 0.01776 0.02317 0.04069 -0.26030 Item Value Threshold Converged? Maximum Force 0.062547 0.000450 NO RMS Force 0.014531 0.000300 NO Maximum Displacement 0.319529 0.001800 NO RMS Displacement 0.076232 0.001200 NO Predicted change in Energy=-8.898075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421725 -0.041013 0.879315 2 8 0 -0.452525 -0.707004 -0.332857 3 6 0 -0.188540 0.286496 -1.268567 4 6 0 0.795069 1.305048 -0.681832 5 6 0 0.611381 1.047479 0.835354 6 1 0 1.837997 1.015400 -0.988983 7 1 0 1.597544 0.784358 1.304517 8 8 0 -0.755703 0.277817 -2.352108 9 8 0 -1.174809 -0.513298 1.697765 10 6 0 -1.129457 2.844137 0.909932 11 6 0 0.224068 2.357424 1.588069 12 6 0 0.517758 2.810924 -0.924543 13 6 0 -0.932114 3.025047 -0.574160 14 1 0 -1.726250 1.923023 1.144572 15 1 0 -1.587425 3.720110 1.407760 16 1 0 -1.603999 2.289430 -1.085047 17 1 0 -1.128522 4.061542 -0.953413 18 1 0 0.642944 3.066345 -2.027617 19 1 0 0.031357 2.179605 2.661303 20 6 0 1.327818 3.717950 -0.053496 21 1 0 1.857246 4.589082 -0.465280 22 6 0 1.138761 3.481569 1.283740 23 1 0 1.673105 3.984596 2.103878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.383421 0.000000 3 C 2.185185 1.390065 0.000000 4 C 2.393668 2.393037 1.532708 0.000000 5 C 1.501351 2.361106 2.376016 1.549818 0.000000 6 H 3.116551 2.940011 2.171709 1.125139 2.198596 7 H 2.222494 3.017936 3.171549 2.204692 1.123327 8 O 3.264244 2.266972 1.223033 2.499984 3.552635 9 O 1.208325 2.163941 3.226689 3.584590 2.523936 10 C 2.970844 3.822743 3.488941 2.933650 2.502810 11 C 2.582999 3.679464 3.552374 2.566318 1.559662 12 C 3.502867 3.696939 2.643851 1.550314 2.493139 13 C 3.431299 3.770469 2.921432 2.439908 2.877479 14 H 2.372675 3.274480 3.296363 3.174066 2.515295 15 H 3.972928 4.890510 4.572670 3.984369 3.507898 16 H 3.269167 3.297013 2.459461 2.624331 3.184068 17 H 4.548562 4.856037 3.903058 3.372272 3.912994 18 H 4.386280 4.279068 2.999181 2.221812 3.503344 19 H 2.883038 4.187081 4.367619 3.539019 2.225360 20 C 4.249804 4.777853 3.943427 2.549651 2.904264 21 H 5.332863 5.779368 4.831434 3.458322 3.973258 22 C 3.873921 4.763373 4.299360 2.952768 2.530607 23 H 4.700362 5.697990 5.339949 3.963724 3.370915 6 7 8 9 10 6 H 0.000000 7 H 2.317616 0.000000 8 O 3.021493 4.377815 0.000000 9 O 4.316542 3.086178 4.147648 0.000000 10 C 3.969375 3.440192 4.167324 3.448928 0.000000 11 C 3.323702 2.107456 4.561767 3.195299 1.590217 12 C 2.229594 3.200253 3.174315 4.559796 2.465709 13 C 3.447358 3.866431 3.277116 4.211939 1.508046 14 H 4.252022 3.517065 3.984399 2.558471 1.122349 15 H 4.979292 4.332820 5.165051 4.263344 1.106751 16 H 3.671473 4.269090 2.524210 3.972849 2.124342 17 H 4.252115 4.823859 4.051162 5.287726 2.225788 18 H 2.591001 4.149921 3.136462 5.476910 3.438020 19 H 4.236026 2.498104 5.419460 3.104025 2.203722 20 C 2.905029 3.243904 4.632406 5.218574 2.780277 21 H 3.611902 4.204230 5.382808 6.317151 3.722424 22 C 3.425813 2.736030 5.203116 4.634975 2.385554 23 H 4.290584 3.299426 6.284515 5.339157 3.252769 11 12 13 14 15 11 C 0.000000 12 C 2.570046 0.000000 13 C 2.541204 1.506899 0.000000 14 H 2.046738 3.178864 2.190696 0.000000 15 H 2.273969 3.270788 2.200126 1.821554 0.000000 16 H 3.239136 2.190792 1.119628 2.262830 2.874232 17 H 3.345542 2.067635 1.121040 3.054846 2.429466 18 H 3.708263 1.139159 2.143607 4.121049 4.147743 19 H 1.104802 3.673342 3.480125 2.335699 2.562221 20 C 2.400839 1.495866 2.420433 3.739579 3.260968 21 H 3.444388 2.273103 3.199779 4.747729 4.016111 22 C 1.480872 2.389963 2.819349 3.264463 2.739411 23 H 2.239075 3.447270 3.857433 4.089739 3.344486 16 17 18 19 20 16 H 0.000000 17 H 1.839507 0.000000 18 H 2.557496 2.298352 0.000000 19 H 4.089203 4.237119 4.811062 0.000000 20 C 3.420572 2.638467 2.188789 3.378971 0.000000 21 H 4.201514 3.071055 2.496829 4.349134 1.099423 22 C 3.815112 3.237560 3.373920 2.195253 1.371064 23 H 4.876704 4.147537 4.355878 2.502809 2.201042 21 22 23 21 H 0.000000 22 C 2.191318 0.000000 23 H 2.645730 1.100539 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 1.430086 1.097879 -0.185671 2 8 0 2.296894 0.029199 -0.328572 3 6 0 1.472847 -1.086337 -0.234719 4 6 0 0.109202 -0.779668 -0.863704 5 6 0 0.109229 0.769516 -0.819366 6 1 0 0.121539 -1.125338 -1.934357 7 1 0 -0.037357 1.185376 -1.852534 8 8 0 1.865102 -2.095111 0.334772 9 8 0 1.940049 2.051820 0.352831 10 6 0 -1.050144 0.686835 1.397179 11 6 0 -1.140939 1.313152 -0.061681 12 6 0 -1.162896 -1.256213 -0.116615 13 6 0 -0.989319 -0.817719 1.314587 14 1 0 -0.055424 1.132879 1.664092 15 1 0 -1.824469 1.063150 2.092667 16 1 0 0.000808 -1.128136 1.735130 17 1 0 -1.821814 -1.353225 1.840815 18 1 0 -1.223908 -2.393734 -0.119356 19 1 0 -1.125886 2.413992 0.030584 20 6 0 -2.425187 -0.635426 -0.625400 21 1 0 -3.318228 -1.240198 -0.838616 22 6 0 -2.408165 0.734136 -0.563537 23 1 0 -3.199905 1.401049 -0.937116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3748703 0.8757306 0.6767272 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 476.3297248295 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) = -0.121054826982 A.U. after 14 cycles Convg = 0.3573D-08 -V/T = 0.9974 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 0.025303842 -0.003998517 0.023069660 2 8 -0.015547046 -0.002934644 -0.031811952 3 6 0.015189453 0.024258740 -0.034431984 4 6 0.006626072 0.008603718 0.013057723 5 6 0.012640935 0.035242207 0.020576517 6 1 -0.004438416 0.003362194 -0.003038664 7 1 -0.003351484 -0.012709867 -0.001286959 8 8 0.004784897 -0.010758490 0.008269989 9 8 -0.015178077 -0.004953707 0.029982646 10 6 0.009368372 -0.028193414 0.020877658 11 6 -0.033853960 0.010110419 -0.028429459 12 6 0.011279581 -0.019011590 -0.035512698 13 6 -0.015862397 0.011452338 0.004289774 14 1 -0.018578712 0.006167955 -0.005918757 15 1 0.003615477 0.003077015 0.001514595 16 1 -0.000320317 0.003247342 -0.006867781 17 1 -0.012612334 0.000687869 0.005958075 18 1 0.004724348 -0.005467243 0.008987115 19 1 0.004098529 -0.003025776 0.006023309 20 6 -0.007785983 -0.006457741 0.034927752 21 1 0.001252767 -0.008328607 -0.000196483 22 6 0.034138782 -0.002305864 -0.025758859 23 1 -0.005494329 0.001935666 -0.004281217 ------------------------------------------------------------------- Cartesian Forces: Max 0.035512698 RMS 0.016080313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036621400 RMS 0.007958307 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= -6.99D-02 DEPred=-8.90D-02 R= 7.85D-01 SS= 1.41D+00 RLast= 8.41D-01 DXNew= 1.4270D+00 2.5241D+00 Trust test= 7.85D-01 RLast= 8.41D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 127 IAlg= 4 N= 63 NDim= 63 NE2= 1013380 trying DSYEV. Eigenvalues --- 0.00445 0.00758 0.01052 0.01222 0.01575 Eigenvalues --- 0.01994 0.02728 0.03162 0.03378 0.03666 Eigenvalues --- 0.03788 0.04190 0.04696 0.04795 0.04978 Eigenvalues --- 0.05094 0.05396 0.05483 0.05649 0.06079 Eigenvalues --- 0.06300 0.06587 0.06924 0.07590 0.07706 Eigenvalues --- 0.08166 0.08410 0.08842 0.09718 0.09855 Eigenvalues --- 0.11165 0.12240 0.13839 0.14657 0.15585 Eigenvalues --- 0.15883 0.17228 0.19527 0.20947 0.23141 Eigenvalues --- 0.23668 0.26349 0.29722 0.30616 0.31507 Eigenvalues --- 0.36299 0.36847 0.37104 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37258 Eigenvalues --- 0.37400 0.37963 0.40300 0.52567 0.57245 Eigenvalues --- 0.75340 0.80450 0.83251 RFO step: Lambda=-4.42000537D-02 EMin= 4.45173671D-03 Quartic linear search produced a step of -0.00390. Iteration 1 RMS(Cart)= 0.05446697 RMS(Int)= 0.00219474 Iteration 2 RMS(Cart)= 0.00227944 RMS(Int)= 0.00110564 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00110563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61429 0.03662 0.00125 0.11612 0.11809 2.73238 R2 2.83714 0.00221 0.00003 0.00104 0.00136 2.83850 R3 2.28340 0.03170 -0.00020 0.04301 0.04282 2.32622 R4 2.62684 0.01236 -0.00025 0.01922 0.01858 2.64542 R5 2.89640 -0.00617 0.00007 -0.01760 -0.01790 2.87850 R6 2.31120 -0.00947 -0.00019 -0.00249 -0.00268 2.30852 R7 2.92873 0.01301 0.00089 0.00450 0.00458 2.93331 R8 2.12620 -0.00415 0.00003 -0.01001 -0.00998 2.11623 R9 2.92967 -0.02022 0.00000 -0.03461 -0.03544 2.89423 R10 2.12278 -0.00050 -0.00002 -0.00016 -0.00018 2.12261 R11 2.94733 -0.01407 0.00017 -0.04837 -0.04774 2.89959 R12 3.00508 -0.00103 0.00149 -0.09027 -0.08848 2.91659 R13 2.84979 0.01049 -0.00013 0.02565 0.02518 2.87497 R14 2.12093 0.00358 -0.00007 0.01128 0.01121 2.13214 R15 2.09146 0.00162 -0.00002 0.00508 0.00506 2.09652 R16 2.08777 0.00562 -0.00005 0.01364 0.01359 2.10136 R17 2.79844 0.00667 0.00010 0.00342 0.00391 2.80235 R18 2.84763 0.03129 0.00097 0.10705 0.10750 2.95513 R19 2.15270 -0.00941 0.00006 -0.02243 -0.02237 2.13033 R20 2.82678 -0.00044 -0.00002 -0.00776 -0.00742 2.81935 R21 2.11579 0.00119 -0.00006 0.00555 0.00549 2.12128 R22 2.11846 0.00083 -0.00007 0.00480 0.00473 2.12319 R23 2.07761 -0.00592 0.00008 -0.01595 -0.01588 2.06173 R24 2.59094 -0.03129 0.00016 -0.04484 -0.04378 2.54716 R25 2.07972 -0.00497 0.00005 -0.01254 -0.01249 2.06723 A1 1.91632 -0.01266 -0.00022 -0.01121 -0.01651 1.89981 A2 1.97301 0.02032 0.00046 0.02790 0.02778 2.00079 A3 2.39216 -0.00726 -0.00026 -0.01025 -0.01095 2.38121 A4 1.81473 0.00919 0.00010 0.03498 0.03055 1.84527 A5 1.91681 -0.00563 -0.00025 0.02361 0.02076 1.93757 A6 2.09813 -0.00752 0.00042 -0.06175 -0.06007 2.03805 A7 2.26720 0.01314 -0.00016 0.03789 0.03896 2.30616 A8 1.76017 0.00915 0.00028 0.02095 0.02055 1.78073 A9 1.89576 -0.00236 -0.00010 0.00011 0.00072 1.89648 A10 2.06096 -0.00552 0.00010 -0.03603 -0.03612 2.02485 A11 1.91168 -0.00071 0.00005 -0.00732 -0.00735 1.90433 A12 1.86867 -0.00072 -0.00034 0.03032 0.03042 1.89909 A13 1.95317 0.00116 0.00001 -0.00364 -0.00440 1.94877 A14 1.80361 0.00552 -0.00027 0.03707 0.03563 1.83924 A15 2.00649 -0.00609 0.00038 -0.07835 -0.07865 1.92785 A16 2.00856 -0.00432 0.00003 -0.00971 -0.00735 2.00121 A17 1.92169 -0.00283 0.00005 -0.01672 -0.01623 1.90546 A18 1.94153 -0.00079 0.00018 -0.02173 -0.02216 1.91937 A19 1.78562 0.00799 -0.00034 0.08414 0.08412 1.86974 A20 1.92304 -0.00089 -0.00008 0.00600 0.00467 1.92771 A21 1.68328 0.01299 -0.00027 0.11398 0.11402 1.79730 A22 1.98519 -0.00349 0.00029 -0.05478 -0.05421 1.93098 A23 1.95388 -0.00323 0.00007 -0.01840 -0.02059 1.93329 A24 1.98435 -0.00107 -0.00008 -0.01290 -0.01436 1.96999 A25 1.91294 -0.00254 0.00005 -0.01734 -0.01614 1.89679 A26 1.83654 0.00927 -0.00026 0.05980 0.06120 1.89774 A27 1.95731 -0.00079 0.00013 -0.02116 -0.02268 1.93463 A28 1.96601 -0.01293 0.00002 -0.06076 -0.06412 1.90189 A29 1.89131 -0.00422 0.00005 -0.01028 -0.01016 1.88115 A30 1.77804 0.00854 -0.00008 0.05995 0.06119 1.83923 A31 2.01480 0.00233 0.00007 -0.00862 -0.01044 2.00435 A32 1.84806 0.00827 -0.00012 0.03442 0.03280 1.88086 A33 1.92808 -0.00010 -0.00027 0.02798 0.02664 1.95472 A34 1.98334 -0.01106 0.00036 -0.08039 -0.08091 1.90243 A35 1.87447 0.00313 -0.00007 0.03240 0.03110 1.90557 A36 1.87495 -0.00108 0.00010 -0.01433 -0.01364 1.86130 A37 1.94807 0.00197 -0.00003 0.00649 0.00710 1.95517 A38 1.91526 -0.00698 -0.00001 -0.01210 -0.01304 1.90221 A39 1.86681 0.00522 -0.00008 0.03029 0.03028 1.89709 A40 2.00526 -0.00474 0.00000 -0.03009 -0.02963 1.97563 A41 1.95835 0.00064 0.00015 -0.02295 -0.02217 1.93619 A42 1.79393 0.00960 -0.00011 0.05630 0.05651 1.85044 A43 1.92619 -0.00398 0.00007 -0.02391 -0.02370 1.90250 A44 2.12131 -0.00658 0.00009 -0.02764 -0.02746 2.09385 A45 1.97004 0.00990 0.00002 0.02634 0.02593 1.99597 A46 2.17525 -0.00301 -0.00012 0.00487 0.00492 2.18017 A47 2.00037 0.00038 0.00010 -0.00751 -0.00805 1.99232 A48 2.08716 0.00143 -0.00008 0.01203 0.01184 2.09900 A49 2.19085 -0.00147 -0.00003 -0.00043 -0.00058 2.19027 D1 -0.60619 0.00940 -0.00054 0.16384 0.16277 -0.44342 D2 2.58700 0.00371 -0.00027 0.06626 0.06421 2.65121 D3 0.37091 -0.00974 0.00017 -0.12546 -0.12429 0.24662 D4 -1.72355 -0.00668 0.00010 -0.08740 -0.08561 -1.80917 D5 2.49101 -0.00932 0.00023 -0.13217 -0.13131 2.35970 D6 -2.84041 -0.00089 -0.00012 0.00809 0.00740 -2.83301 D7 1.34831 0.00216 -0.00019 0.04615 0.04608 1.39439 D8 -0.72031 -0.00048 -0.00006 0.00138 0.00038 -0.71993 D9 0.60367 -0.00621 0.00039 -0.12899 -0.13036 0.47332 D10 -2.49338 -0.00643 0.00033 -0.12503 -0.12491 -2.61829 D11 -0.36181 0.00228 -0.00026 0.05012 0.05175 -0.31006 D12 1.64661 0.00484 -0.00011 0.05165 0.05339 1.69999 D13 -2.38931 -0.00051 -0.00009 0.01556 0.01822 -2.37108 D14 2.72961 0.00175 -0.00018 0.04227 0.04174 2.77135 D15 -1.54516 0.00431 -0.00003 0.04380 0.04338 -1.50179 D16 0.70211 -0.00104 -0.00001 0.00771 0.00821 0.71032 D17 -0.00406 0.00154 -0.00009 0.03081 0.03286 0.02880 D18 2.14752 -0.00389 0.00023 -0.04893 -0.04791 2.09962 D19 -2.16875 0.00371 -0.00005 0.03111 0.03188 -2.13687 D20 -2.00052 0.00010 -0.00015 0.02343 0.02503 -1.97549 D21 0.15106 -0.00533 0.00017 -0.05631 -0.05573 0.09532 D22 2.11797 0.00227 -0.00011 0.02373 0.02405 2.14202 D23 2.16145 -0.00046 0.00001 0.01373 0.01613 2.17757 D24 -1.97016 -0.00589 0.00032 -0.06601 -0.06464 -2.03479 D25 -0.00324 0.00171 0.00004 0.01403 0.01515 0.01190 D26 0.84552 0.01030 -0.00015 0.07853 0.07772 0.92325 D27 -1.17876 0.00209 0.00011 0.00733 0.00584 -1.17291 D28 2.89933 0.00821 0.00010 0.03886 0.03748 2.93681 D29 -1.12267 0.00233 -0.00032 0.05068 0.05133 -1.07134 D30 3.13624 -0.00588 -0.00006 -0.02052 -0.02055 3.11569 D31 0.93114 0.00024 -0.00007 0.01101 0.01109 0.94223 D32 3.06565 0.00299 -0.00018 0.04234 0.04327 3.10892 D33 1.04137 -0.00523 0.00008 -0.02886 -0.02861 1.01276 D34 -1.16373 0.00089 0.00006 0.00267 0.00304 -1.16070 D35 -1.01292 -0.00036 0.00022 -0.01717 -0.01688 -1.02979 D36 1.03958 -0.00025 0.00019 -0.00451 -0.00453 1.03505 D37 -2.93552 -0.00967 0.00044 -0.09298 -0.09049 -3.02602 D38 1.03052 0.00329 0.00002 0.00851 0.00815 1.03867 D39 3.08302 0.00340 -0.00001 0.02117 0.02049 3.10351 D40 -0.89209 -0.00602 0.00024 -0.06730 -0.06547 -0.95756 D41 3.08188 0.00406 -0.00004 0.02577 0.02560 3.10748 D42 -1.14880 0.00417 -0.00006 0.03843 0.03795 -1.11086 D43 1.15928 -0.00525 0.00018 -0.05004 -0.04802 1.11126 D44 -0.98951 -0.00110 0.00010 -0.03157 -0.03282 -1.02233 D45 -3.08620 -0.00306 0.00006 -0.03402 -0.03443 -3.12063 D46 1.06488 -0.00828 0.00000 -0.05085 -0.05044 1.01443 D47 1.03943 0.00109 0.00004 0.00293 0.00321 1.04264 D48 -1.05726 -0.00087 0.00000 0.00049 0.00161 -1.05565 D49 3.09382 -0.00609 -0.00006 -0.01635 -0.01440 3.07941 D50 3.04207 0.00402 0.00004 0.02638 0.02472 3.06678 D51 0.94538 0.00206 0.00000 0.02393 0.02311 0.96849 D52 -1.18673 -0.00316 -0.00006 0.00710 0.00710 -1.17963 D53 -0.09133 0.00575 -0.00013 0.05464 0.05402 -0.03732 D54 2.03710 0.00566 0.00000 0.03833 0.03782 2.07492 D55 -2.10181 0.00130 0.00002 0.01032 0.01004 -2.09177 D56 -1.94286 -0.00760 0.00019 -0.07474 -0.07431 -2.01718 D57 0.18557 -0.00770 0.00032 -0.09105 -0.09051 0.09506 D58 2.32984 -0.01205 0.00034 -0.11905 -0.11828 2.21156 D59 2.16073 -0.00068 0.00014 -0.02600 -0.02615 2.13458 D60 -1.99402 -0.00078 0.00026 -0.04231 -0.04235 -2.03637 D61 0.15025 -0.00513 0.00029 -0.07031 -0.07012 0.08013 D62 0.90164 0.00882 -0.00027 0.08077 0.07954 0.98118 D63 -2.14048 0.00547 -0.00016 0.03875 0.03748 -2.10300 D64 -1.05733 -0.00132 0.00006 0.00374 0.00456 -1.05276 D65 2.18374 -0.00467 0.00017 -0.03828 -0.03750 2.14624 D66 -3.10220 -0.00283 0.00001 -0.01823 -0.01788 -3.12008 D67 0.13886 -0.00618 0.00012 -0.06026 -0.05994 0.07892 D68 1.18625 -0.00534 0.00053 -0.09071 -0.09129 1.09495 D69 -0.88655 -0.00765 0.00054 -0.10607 -0.10664 -0.99320 D70 -2.95575 -0.00891 0.00046 -0.09989 -0.10051 -3.05626 D71 -3.03658 0.00027 0.00013 -0.02504 -0.02474 -3.06132 D72 1.17380 -0.00205 0.00014 -0.04041 -0.04009 1.13371 D73 -0.89539 -0.00330 0.00006 -0.03423 -0.03395 -0.92935 D74 -0.93874 0.00371 0.00011 -0.00751 -0.00683 -0.94556 D75 -3.01154 0.00140 0.00012 -0.02288 -0.02218 -3.03371 D76 1.20246 0.00014 0.00004 -0.01670 -0.01605 1.18641 D77 2.32116 -0.00676 -0.00002 -0.03308 -0.03319 2.28796 D78 -1.00660 -0.00524 -0.00007 -0.01221 -0.01240 -1.01899 D79 -1.92386 -0.00361 0.00012 -0.04597 -0.04523 -1.96908 D80 1.03158 -0.00208 0.00008 -0.02510 -0.02443 1.00714 D81 0.12663 0.00063 0.00008 -0.01178 -0.01186 0.11477 D82 3.08206 0.00215 0.00003 0.00909 0.00894 3.09100 D83 0.03892 -0.00260 -0.00001 -0.01676 -0.01698 0.02193 D84 3.07419 0.00118 -0.00014 0.02894 0.02843 3.10262 D85 2.98761 -0.00140 -0.00003 0.00091 0.00113 2.98873 D86 -0.26030 0.00238 -0.00016 0.04661 0.04654 -0.21377 Item Value Threshold Converged? Maximum Force 0.036621 0.000450 NO RMS Force 0.007958 0.000300 NO Maximum Displacement 0.231955 0.001800 NO RMS Displacement 0.054603 0.001200 NO Predicted change in Energy=-3.030170D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361008 -0.063039 0.940417 2 8 0 -0.479753 -0.680417 -0.361659 3 6 0 -0.135629 0.313381 -1.285595 4 6 0 0.814475 1.329992 -0.665873 5 6 0 0.620047 1.070965 0.852204 6 1 0 1.863222 1.061315 -0.952277 7 1 0 1.604360 0.774635 1.304942 8 8 0 -0.667923 0.252151 -2.383437 9 8 0 -1.098036 -0.539710 1.803488 10 6 0 -1.157358 2.829832 0.920989 11 6 0 0.171518 2.361364 1.550821 12 6 0 0.507940 2.801662 -0.958960 13 6 0 -0.984301 3.064430 -0.572188 14 1 0 -1.848995 1.959028 1.111661 15 1 0 -1.550744 3.719452 1.454518 16 1 0 -1.670619 2.370950 -1.127285 17 1 0 -1.203468 4.121844 -0.882336 18 1 0 0.658893 3.055888 -2.046819 19 1 0 -0.010054 2.182761 2.633255 20 6 0 1.338702 3.658527 -0.063697 21 1 0 1.908768 4.490192 -0.480455 22 6 0 1.148758 3.436008 1.252069 23 1 0 1.685183 3.934856 2.064522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445911 0.000000 3 C 2.268836 1.399897 0.000000 4 C 2.429499 2.410252 1.523237 0.000000 5 C 1.502070 2.397991 2.390641 1.552242 0.000000 6 H 3.129482 2.978589 2.160073 1.119859 2.191285 7 H 2.167313 3.039451 3.154553 2.194642 1.123235 8 O 3.352842 2.234430 1.221615 2.511826 3.577526 9 O 1.230982 2.256089 3.346106 3.640224 2.539886 10 C 3.000542 3.798182 3.499353 2.942071 2.501502 11 C 2.556151 3.651598 3.511956 2.528015 1.534397 12 C 3.545309 3.668403 2.590833 1.531560 2.507628 13 C 3.529523 3.784544 2.966052 2.500530 2.928605 14 H 2.516384 3.318459 3.374998 3.263340 2.636692 15 H 3.998377 4.878973 4.594790 3.974902 3.477011 16 H 3.451779 3.363806 2.571934 2.733530 3.294767 17 H 4.641703 4.884320 3.975838 3.451578 3.954959 18 H 4.437509 4.253970 2.955009 2.215837 3.513654 19 H 2.834164 4.169882 4.343701 3.505897 2.192091 20 C 4.212756 4.714021 3.854438 2.461606 2.837396 21 H 5.282298 5.696871 4.719488 3.349436 3.889460 22 C 3.823591 4.711806 4.223765 2.868022 2.456187 23 H 4.629651 5.645710 5.258681 3.872790 3.287264 6 7 8 9 10 6 H 0.000000 7 H 2.290029 0.000000 8 O 3.018222 4.363531 0.000000 9 O 4.350468 3.046144 4.282801 0.000000 10 C 3.969973 3.463862 4.219386 3.483696 0.000000 11 C 3.288996 2.152023 4.542227 3.176765 1.543393 12 C 2.205820 3.230515 3.148300 4.623315 2.511617 13 C 3.502189 3.932931 3.360005 4.318171 1.521369 14 H 4.341231 3.655927 4.064981 2.699306 1.128281 15 H 4.951114 4.318449 5.247042 4.297346 1.109428 16 H 3.772772 4.380575 2.659441 4.170039 2.160888 17 H 4.333165 4.885887 4.185049 5.380971 2.218873 18 H 2.574249 4.163211 3.120047 5.553377 3.486797 19 H 4.197957 2.520628 5.415464 3.046976 2.160293 20 C 2.794675 3.203214 4.583790 5.200890 2.808319 21 H 3.461486 4.133482 5.312407 6.289450 3.757921 22 C 3.317946 2.700606 5.162768 4.599834 2.407329 23 H 4.170133 3.251229 6.235684 5.276001 3.257113 11 12 13 14 15 11 C 0.000000 12 C 2.570223 0.000000 13 C 2.517417 1.563786 0.000000 14 H 2.106468 3.248484 2.192021 0.000000 15 H 2.195419 3.302333 2.203962 1.818130 0.000000 16 H 3.250510 2.227098 1.122532 2.283502 2.915225 17 H 3.303048 2.162793 1.123543 3.011727 2.396540 18 H 3.696338 1.127322 2.207872 4.179546 4.193111 19 H 1.111994 3.681762 3.464299 2.397292 2.474787 20 C 2.377313 1.491938 2.451093 3.798838 3.264596 21 H 3.417021 2.245533 3.226618 4.802334 4.038117 22 C 1.482939 2.387822 2.831241 3.344802 2.721881 23 H 2.242977 3.436782 3.851756 4.159597 3.299958 16 17 18 19 20 16 H 0.000000 17 H 1.828622 0.000000 18 H 2.596403 2.441449 0.000000 19 H 4.115162 4.188515 4.807592 0.000000 20 C 3.441669 2.710620 2.181304 3.357168 0.000000 21 H 4.209701 3.159621 2.464327 4.324501 1.091022 22 C 3.839864 3.249465 3.356653 2.195711 1.347899 23 H 4.888234 4.130767 4.327699 2.503422 2.173872 21 22 23 21 H 0.000000 22 C 2.165770 0.000000 23 H 2.614440 1.093929 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 1.443159 1.129422 -0.224602 2 8 0 2.290583 -0.041988 -0.242725 3 6 0 1.421392 -1.139299 -0.231396 4 6 0 0.079341 -0.779557 -0.855685 5 6 0 0.108178 0.771830 -0.812963 6 1 0 0.078935 -1.116973 -1.923503 7 1 0 0.020466 1.171402 -1.859053 8 8 0 1.829388 -2.158952 0.303570 9 8 0 1.950963 2.122117 0.296943 10 6 0 -1.042317 0.728451 1.407847 11 6 0 -1.099740 1.296986 -0.025867 12 6 0 -1.163097 -1.271171 -0.107127 13 6 0 -1.046434 -0.792600 1.377051 14 1 0 -0.057035 1.118110 1.795665 15 1 0 -1.859931 1.149399 2.028444 16 1 0 -0.096240 -1.164525 1.844900 17 1 0 -1.921676 -1.243802 1.918084 18 1 0 -1.251638 -2.394815 -0.128105 19 1 0 -1.072452 2.406232 0.047329 20 6 0 -2.369545 -0.604175 -0.677633 21 1 0 -3.242396 -1.198511 -0.951907 22 6 0 -2.340206 0.742154 -0.619597 23 1 0 -3.109890 1.411822 -1.014328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3232453 0.8873400 0.6766370 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9814995214 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) = -0.144768821592 A.U. after 13 cycles Convg = 0.7584D-08 -V/T = 0.9969 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 -0.018212870 -0.025799619 -0.005868250 2 8 -0.005495060 0.024069061 0.024057525 3 6 0.003095741 0.004517205 -0.006210108 4 6 -0.006857550 -0.005748916 0.005681311 5 6 0.007885648 0.007758404 0.008394623 6 1 -0.000110671 0.002033083 -0.003912329 7 1 -0.001234749 -0.004759626 0.001422301 8 8 0.005116308 -0.004375756 0.001767521 9 8 0.024136747 0.010938075 -0.021629111 10 6 -0.002341956 -0.017459708 -0.000703947 11 6 -0.016634693 0.000113279 -0.000582533 12 6 -0.019545719 -0.004165077 -0.012514607 13 6 0.012829558 0.000931999 -0.001476044 14 1 -0.006614583 0.006242479 -0.003565584 15 1 -0.000167342 0.003881435 -0.000057019 16 1 0.003728760 0.002823037 -0.002482301 17 1 -0.003369381 -0.003885557 0.004348988 18 1 0.000212218 -0.004439870 0.005099190 19 1 0.004407711 -0.001278201 0.005548685 20 6 -0.004829504 0.007295541 0.007583832 21 1 0.005460062 -0.001985963 -0.001956701 22 6 0.020958923 0.001014563 -0.003260205 23 1 -0.002417601 0.002280134 0.000314761 ------------------------------------------------------------------- Cartesian Forces: Max 0.025799619 RMS 0.009390666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033851654 RMS 0.004469199 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= -2.37D-02 DEPred=-3.03D-02 R= 7.83D-01 SS= 1.41D+00 RLast= 6.13D-01 DXNew= 2.4000D+00 1.8378D+00 Trust test= 7.83D-01 RLast= 6.13D-01 DXMaxT set to 1.84D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00440 0.00732 0.01054 0.01224 0.01415 Eigenvalues --- 0.02021 0.02730 0.03171 0.03307 0.03613 Eigenvalues --- 0.03782 0.04265 0.04698 0.04759 0.04973 Eigenvalues --- 0.05161 0.05256 0.05560 0.05595 0.05956 Eigenvalues --- 0.06526 0.06677 0.07087 0.07655 0.08080 Eigenvalues --- 0.08157 0.08513 0.08756 0.09453 0.10321 Eigenvalues --- 0.11013 0.12311 0.13901 0.14862 0.15672 Eigenvalues --- 0.15962 0.17402 0.19568 0.22424 0.23423 Eigenvalues --- 0.23964 0.26599 0.30815 0.30950 0.32164 Eigenvalues --- 0.35482 0.36780 0.37044 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37247 Eigenvalues --- 0.37481 0.38967 0.41072 0.52129 0.57095 Eigenvalues --- 0.74428 0.82767 0.90044 RFO step: Lambda=-1.88161344D-02 EMin= 4.40388516D-03 Quartic linear search produced a step of 0.11603. Iteration 1 RMS(Cart)= 0.04540684 RMS(Int)= 0.00248276 Iteration 2 RMS(Cart)= 0.00281899 RMS(Int)= 0.00103727 Iteration 3 RMS(Cart)= 0.00000804 RMS(Int)= 0.00103723 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73238 -0.02595 0.01370 -0.12007 -0.10641 2.62597 R2 2.83850 -0.00332 0.00016 -0.00431 -0.00436 2.83414 R3 2.32622 -0.03385 0.00497 -0.03646 -0.03150 2.29472 R4 2.64542 -0.00333 0.00216 -0.01426 -0.01164 2.63378 R5 2.87850 -0.00811 -0.00208 -0.02518 -0.02719 2.85131 R6 2.30852 -0.00360 -0.00031 -0.00853 -0.00884 2.29968 R7 2.93331 0.00057 0.00053 0.00657 0.00668 2.93999 R8 2.11623 0.00041 -0.00116 0.00156 0.00040 2.11663 R9 2.89423 -0.00601 -0.00411 -0.00781 -0.01163 2.88260 R10 2.12261 0.00075 -0.00002 0.00391 0.00389 2.12650 R11 2.89959 -0.00064 -0.00554 -0.00643 -0.01237 2.88722 R12 2.91659 0.00606 -0.01027 0.05079 0.04048 2.95707 R13 2.87497 0.00118 0.00292 0.00236 0.00489 2.87986 R14 2.13214 -0.00137 0.00130 0.00031 0.00161 2.13375 R15 2.09652 0.00314 0.00059 0.01064 0.01122 2.10774 R16 2.10136 0.00489 0.00158 0.01658 0.01816 2.11952 R17 2.80235 0.01214 0.00045 0.03734 0.03777 2.84012 R18 2.95513 -0.01025 0.01247 -0.05028 -0.03802 2.91711 R19 2.13033 -0.00589 -0.00260 -0.01661 -0.01920 2.11113 R20 2.81935 0.00898 -0.00086 0.01831 0.01793 2.83728 R21 2.12128 -0.00280 0.00064 -0.00461 -0.00397 2.11731 R22 2.12319 -0.00420 0.00055 -0.00844 -0.00789 2.11530 R23 2.06173 0.00209 -0.00184 0.00402 0.00217 2.06391 R24 2.54716 -0.00116 -0.00508 -0.00176 -0.00627 2.54089 R25 2.06723 0.00009 -0.00145 -0.00071 -0.00216 2.06507 A1 1.89981 0.00232 -0.00192 0.02924 0.02285 1.92265 A2 2.00079 0.00018 0.00322 -0.00841 -0.00337 1.99742 A3 2.38121 -0.00254 -0.00127 -0.02135 -0.02095 2.36025 A4 1.84527 0.00816 0.00354 0.05894 0.05789 1.90316 A5 1.93757 -0.00529 0.00241 -0.00891 -0.01059 1.92697 A6 2.03805 0.00051 -0.00697 -0.01668 -0.02150 2.01655 A7 2.30616 0.00475 0.00452 0.02539 0.03190 2.33806 A8 1.78073 0.00133 0.00239 0.01388 0.01422 1.79494 A9 1.89648 0.00000 0.00008 -0.00214 -0.00270 1.89379 A10 2.02485 -0.00180 -0.00419 -0.01902 -0.02107 2.00377 A11 1.90433 -0.00015 -0.00085 0.00255 0.00321 1.90754 A12 1.89909 0.00139 0.00353 0.02066 0.02372 1.92281 A13 1.94877 -0.00054 -0.00051 -0.01228 -0.01398 1.93478 A14 1.83924 -0.00436 0.00413 -0.01873 -0.01606 1.82318 A15 1.92785 -0.00139 -0.00913 -0.03339 -0.04172 1.88613 A16 2.00121 0.00203 -0.00085 0.00423 0.00368 2.00489 A17 1.90546 0.00110 -0.00188 0.00890 0.00665 1.91212 A18 1.91937 0.00089 -0.00257 -0.00740 -0.01023 1.90914 A19 1.86974 0.00170 0.00976 0.04525 0.05496 1.92470 A20 1.92771 -0.00274 0.00054 -0.00893 -0.00963 1.91808 A21 1.79730 0.00681 0.01323 0.10070 0.11460 1.91190 A22 1.93098 0.00078 -0.00629 -0.01761 -0.02510 1.90588 A23 1.93329 -0.00200 -0.00239 -0.01478 -0.01966 1.91363 A24 1.96999 -0.00088 -0.00167 -0.03269 -0.03499 1.93500 A25 1.89679 -0.00132 -0.00187 -0.01549 -0.01793 1.87886 A26 1.89774 -0.00240 0.00710 -0.00268 0.00562 1.90336 A27 1.93463 0.00090 -0.00263 -0.00530 -0.00896 1.92567 A28 1.90189 -0.00384 -0.00744 -0.04780 -0.05668 1.84521 A29 1.88115 0.00256 -0.00118 0.03722 0.03565 1.91680 A30 1.83923 0.00354 0.00710 0.03310 0.04025 1.87948 A31 2.00435 -0.00068 -0.00121 -0.01079 -0.01400 1.99035 A32 1.88086 0.00034 0.00381 0.01356 0.01729 1.89815 A33 1.95472 -0.00018 0.00309 -0.00608 -0.00340 1.95132 A34 1.90243 -0.00276 -0.00939 -0.04137 -0.05123 1.85120 A35 1.90557 0.00061 0.00361 0.01143 0.01454 1.92011 A36 1.86130 0.00217 -0.00158 0.01390 0.01273 1.87403 A37 1.95517 -0.00004 0.00082 0.01001 0.01040 1.96557 A38 1.90221 0.00452 -0.00151 0.02271 0.02080 1.92302 A39 1.89709 0.00052 0.00351 0.01828 0.02204 1.91912 A40 1.97563 -0.00321 -0.00344 -0.03240 -0.03627 1.93936 A41 1.93619 -0.00335 -0.00257 -0.02802 -0.03094 1.90525 A42 1.85044 0.00141 0.00656 0.03458 0.04209 1.89253 A43 1.90250 -0.00001 -0.00275 -0.01629 -0.01879 1.88371 A44 2.09385 -0.00165 -0.00319 -0.01098 -0.01457 2.07928 A45 1.99597 0.00200 0.00301 0.01065 0.01314 2.00911 A46 2.18017 -0.00004 0.00057 0.00781 0.00808 2.18825 A47 1.99232 -0.00310 -0.00093 -0.00360 -0.00547 1.98685 A48 2.09900 0.00138 0.00137 0.00240 0.00369 2.10269 A49 2.19027 0.00185 -0.00007 0.00345 0.00331 2.19357 D1 -0.44342 0.00280 0.01889 0.13033 0.15146 -0.29196 D2 2.65121 0.00204 0.00745 0.12102 0.12986 2.78106 D3 0.24662 -0.00326 -0.01442 -0.08770 -0.10143 0.14519 D4 -1.80917 -0.00138 -0.00993 -0.07067 -0.08068 -1.88984 D5 2.35970 -0.00400 -0.01524 -0.10758 -0.12315 2.23655 D6 -2.83301 -0.00242 0.00086 -0.07656 -0.07471 -2.90772 D7 1.39439 -0.00054 0.00535 -0.05952 -0.05395 1.34044 D8 -0.71993 -0.00316 0.00004 -0.09643 -0.09642 -0.81635 D9 0.47332 -0.00318 -0.01513 -0.13384 -0.14997 0.32334 D10 -2.61829 -0.00282 -0.01449 -0.13108 -0.14764 -2.76593 D11 -0.31006 0.00352 0.00600 0.08813 0.09198 -0.21807 D12 1.69999 0.00398 0.00619 0.09673 0.10131 1.80130 D13 -2.37108 0.00183 0.00211 0.06320 0.06442 -2.30666 D14 2.77135 0.00284 0.00484 0.08291 0.08658 2.85793 D15 -1.50179 0.00330 0.00503 0.09151 0.09590 -1.40589 D16 0.71032 0.00115 0.00095 0.05799 0.05901 0.76934 D17 0.02880 0.00177 0.00381 0.01077 0.01323 0.04203 D18 2.09962 -0.00169 -0.00556 -0.03413 -0.04064 2.05897 D19 -2.13687 0.00153 0.00370 0.02162 0.02431 -2.11256 D20 -1.97549 0.00119 0.00290 0.00552 0.00807 -1.96743 D21 0.09532 -0.00227 -0.00647 -0.03938 -0.04581 0.04951 D22 2.14202 0.00095 0.00279 0.01637 0.01915 2.16117 D23 2.17757 0.00108 0.00187 0.00614 0.00830 2.18587 D24 -2.03479 -0.00238 -0.00750 -0.03876 -0.04558 -2.08037 D25 0.01190 0.00083 0.00176 0.01699 0.01938 0.03128 D26 0.92325 0.00122 0.00902 0.02154 0.02928 0.95253 D27 -1.17291 0.00035 0.00068 0.00224 0.00178 -1.17113 D28 2.93681 0.00253 0.00435 0.02372 0.02654 2.96335 D29 -1.07134 -0.00035 0.00596 0.00110 0.00786 -1.06348 D30 3.11569 -0.00122 -0.00238 -0.01820 -0.01964 3.09605 D31 0.94223 0.00096 0.00129 0.00327 0.00511 0.94735 D32 3.10892 -0.00075 0.00502 -0.00802 -0.00290 3.10602 D33 1.01276 -0.00162 -0.00332 -0.02732 -0.03040 0.98236 D34 -1.16070 0.00056 0.00035 -0.00585 -0.00565 -1.16634 D35 -1.02979 0.00112 -0.00196 -0.00089 -0.00123 -1.03102 D36 1.03505 0.00330 -0.00053 0.03982 0.04064 1.07570 D37 -3.02602 0.00023 -0.01050 -0.01336 -0.02156 -3.04758 D38 1.03867 -0.00250 0.00095 -0.02747 -0.02662 1.01204 D39 3.10351 -0.00032 0.00238 0.01325 0.01525 3.11876 D40 -0.95756 -0.00338 -0.00760 -0.03993 -0.04696 -1.00452 D41 3.10748 0.00029 0.00297 0.00543 0.00856 3.11604 D42 -1.11086 0.00247 0.00440 0.04614 0.05043 -1.06043 D43 1.11126 -0.00060 -0.00557 -0.00703 -0.01178 1.09948 D44 -1.02233 0.00045 -0.00381 -0.02219 -0.02531 -1.04764 D45 -3.12063 -0.00074 -0.00399 -0.03588 -0.03915 3.12341 D46 1.01443 -0.00331 -0.00585 -0.06175 -0.06767 0.94677 D47 1.04264 0.00059 0.00037 0.01164 0.01319 1.05583 D48 -1.05565 -0.00061 0.00019 -0.00204 -0.00065 -1.05630 D49 3.07941 -0.00318 -0.00167 -0.02791 -0.02917 3.05024 D50 3.06678 0.00303 0.00287 0.03949 0.04270 3.10949 D51 0.96849 0.00183 0.00268 0.02580 0.02886 0.99735 D52 -1.17963 -0.00074 0.00082 -0.00006 0.00034 -1.17929 D53 -0.03732 0.00254 0.00627 0.04566 0.05198 0.01466 D54 2.07492 0.00150 0.00439 0.03630 0.04055 2.11546 D55 -2.09177 -0.00026 0.00117 0.00726 0.00845 -2.08332 D56 -2.01718 -0.00300 -0.00862 -0.06285 -0.07059 -2.08777 D57 0.09506 -0.00404 -0.01050 -0.07221 -0.08202 0.01304 D58 2.21156 -0.00579 -0.01372 -0.10125 -0.11412 2.09744 D59 2.13458 0.00081 -0.00303 -0.00856 -0.01131 2.12327 D60 -2.03637 -0.00023 -0.00491 -0.01792 -0.02274 -2.05911 D61 0.08013 -0.00198 -0.00814 -0.04697 -0.05484 0.02529 D62 0.98118 0.00186 0.00923 0.04796 0.05675 1.03793 D63 -2.10300 -0.00051 0.00435 0.00750 0.01117 -2.09183 D64 -1.05276 0.00464 0.00053 0.05671 0.05787 -0.99489 D65 2.14624 0.00227 -0.00435 0.01625 0.01230 2.15854 D66 -3.12008 -0.00054 -0.00207 -0.00564 -0.00657 -3.12665 D67 0.07892 -0.00291 -0.00696 -0.04610 -0.05214 0.02678 D68 1.09495 -0.00189 -0.01059 -0.05060 -0.06196 1.03299 D69 -0.99320 -0.00334 -0.01237 -0.07041 -0.08295 -1.07615 D70 -3.05626 -0.00238 -0.01166 -0.05640 -0.06794 -3.12420 D71 -3.06132 -0.00153 -0.00287 -0.04295 -0.04630 -3.10762 D72 1.13371 -0.00299 -0.00465 -0.06276 -0.06728 1.06643 D73 -0.92935 -0.00203 -0.00394 -0.04874 -0.05227 -0.98162 D74 -0.94556 0.00004 -0.00079 -0.01638 -0.01742 -0.96298 D75 -3.03371 -0.00142 -0.00257 -0.03619 -0.03840 -3.07212 D76 1.18641 -0.00046 -0.00186 -0.02218 -0.02340 1.16301 D77 2.28796 -0.00291 -0.00385 -0.04485 -0.04849 2.23948 D78 -1.01899 -0.00099 -0.00144 0.00250 0.00080 -1.01819 D79 -1.96908 -0.00275 -0.00525 -0.04236 -0.04744 -2.01652 D80 1.00714 -0.00083 -0.00283 0.00499 0.00185 1.00899 D81 0.11477 -0.00065 -0.00138 -0.01390 -0.01498 0.09979 D82 3.09100 0.00127 0.00104 0.03344 0.03431 3.12531 D83 0.02193 -0.00120 -0.00197 -0.02083 -0.02285 -0.00092 D84 3.10262 0.00129 0.00330 0.02204 0.02550 3.12812 D85 2.98873 0.00067 0.00013 0.02719 0.02755 3.01628 D86 -0.21377 0.00316 0.00540 0.07006 0.07590 -0.13787 Item Value Threshold Converged? Maximum Force 0.033852 0.000450 NO RMS Force 0.004469 0.000300 NO Maximum Displacement 0.237022 0.001800 NO RMS Displacement 0.045851 0.001200 NO Predicted change in Energy=-1.224162D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316564 -0.074507 0.947519 2 8 0 -0.539316 -0.592481 -0.322554 3 6 0 -0.127168 0.340141 -1.272740 4 6 0 0.804177 1.350220 -0.649078 5 6 0 0.633809 1.083375 0.874145 6 1 0 1.853157 1.101883 -0.953260 7 1 0 1.617504 0.755720 1.311490 8 8 0 -0.618442 0.214261 -2.378969 9 8 0 -0.974004 -0.595953 1.825260 10 6 0 -1.200915 2.808700 0.906895 11 6 0 0.147405 2.358464 1.561090 12 6 0 0.476362 2.805452 -0.967994 13 6 0 -0.991670 3.080511 -0.577954 14 1 0 -1.974422 1.996778 1.038825 15 1 0 -1.575340 3.720541 1.428811 16 1 0 -1.663428 2.421249 -1.185805 17 1 0 -1.231812 4.144128 -0.830999 18 1 0 0.635055 3.039263 -2.048824 19 1 0 -0.003704 2.177080 2.657565 20 6 0 1.343113 3.634232 -0.064585 21 1 0 1.956515 4.427589 -0.497208 22 6 0 1.178241 3.407092 1.250375 23 1 0 1.725424 3.902328 2.056299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389604 0.000000 3 C 2.266573 1.393737 0.000000 4 C 2.415581 2.384466 1.508847 0.000000 5 C 1.499762 2.369979 2.395954 1.555776 0.000000 6 H 3.115212 2.998764 2.145695 1.120071 2.196944 7 H 2.135971 3.023180 3.145605 2.204259 1.125293 8 O 3.352616 2.210415 1.216938 2.511329 3.592526 9 O 1.214315 2.191363 3.345296 3.615503 2.511936 10 C 3.016058 3.676586 3.463744 2.927218 2.518735 11 C 2.551683 3.567601 3.489930 2.516495 1.527853 12 C 3.548533 3.604739 2.556341 1.525408 2.526621 13 C 3.568890 3.709545 2.956302 2.494801 2.956235 14 H 2.654628 3.258395 3.391183 3.314764 2.768445 15 H 4.027226 4.768939 4.563188 3.949449 3.484629 16 H 3.548790 3.330375 2.588177 2.743037 3.363123 17 H 4.668799 4.813889 3.985686 3.461830 3.969416 18 H 4.424841 4.189119 2.910078 2.200172 3.516994 19 H 2.844607 4.103469 4.340148 3.502893 2.187053 20 C 4.187318 4.634133 3.804261 2.418428 2.809128 21 H 5.246237 5.608991 4.653001 3.289551 3.848887 22 C 3.801013 4.628249 4.180477 2.824636 2.416116 23 H 4.605901 5.566982 5.215724 3.831581 3.245860 6 7 8 9 10 6 H 0.000000 7 H 2.303140 0.000000 8 O 2.988197 4.348807 0.000000 9 O 4.312269 2.967641 4.296326 0.000000 10 C 3.962418 3.510258 4.226971 3.533630 0.000000 11 C 3.287939 2.189128 4.550626 3.171107 1.564816 12 C 2.190418 3.271032 3.147017 4.634154 2.515646 13 C 3.485523 3.972712 3.405634 4.392281 1.523956 14 H 4.406767 3.810053 4.086240 2.888177 1.129130 15 H 4.928106 4.358691 5.263919 4.376174 1.115368 16 H 3.763133 4.446907 2.717799 4.318023 2.177942 17 H 4.334425 4.918350 4.268055 5.439719 2.191939 18 H 2.537218 4.179891 3.108197 5.550891 3.487151 19 H 4.200243 2.541752 5.440334 3.053510 2.212940 20 C 2.731791 3.202297 4.571682 5.180252 2.845585 21 H 3.358421 4.107182 5.284276 6.262409 3.815976 22 C 3.259679 2.688208 5.156974 4.581159 2.477183 23 H 4.112938 3.235356 6.226327 5.251172 3.328755 11 12 13 14 15 11 C 0.000000 12 C 2.589261 0.000000 13 C 2.528706 1.543666 0.000000 14 H 2.214888 3.269191 2.180425 0.000000 15 H 2.200137 3.285048 2.185730 1.811826 0.000000 16 H 3.290667 2.184892 1.120432 2.286016 2.920982 17 H 3.288301 2.174552 1.119366 2.942588 2.324688 18 H 3.705775 1.117160 2.193489 4.174892 4.176593 19 H 1.121602 3.710794 3.501549 2.556669 2.522330 20 C 2.387492 1.501426 2.453847 3.860674 3.279489 21 H 3.433766 2.245846 3.242366 4.870370 4.084540 22 C 1.502926 2.403282 2.856214 3.460206 2.777103 23 H 2.262496 3.451034 3.872631 4.284300 3.364793 16 17 18 19 20 16 H 0.000000 17 H 1.811213 0.000000 18 H 2.531751 2.487773 0.000000 19 H 4.193542 4.188986 4.827160 0.000000 20 C 3.430415 2.734523 2.189187 3.368577 0.000000 21 H 4.195659 3.218260 2.466013 4.342792 1.092172 22 C 3.870651 3.268592 3.363787 2.211359 1.344580 23 H 4.918246 4.140072 4.334261 2.515528 2.171678 21 22 23 21 H 0.000000 22 C 2.168218 0.000000 23 H 2.617193 1.092786 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 1.461180 1.112039 -0.223068 2 8 0 2.221280 -0.048134 -0.137947 3 6 0 1.378229 -1.152920 -0.243854 4 6 0 0.057361 -0.750405 -0.852053 5 6 0 0.109111 0.803425 -0.793990 6 1 0 0.043453 -1.080506 -1.922286 7 1 0 0.067587 1.220969 -1.838125 8 8 0 1.817482 -2.193436 0.209269 9 8 0 1.997343 2.099024 0.238400 10 6 0 -1.004635 0.693175 1.462433 11 6 0 -1.069424 1.319656 0.029961 12 6 0 -1.172163 -1.263811 -0.109386 13 6 0 -1.078396 -0.826059 1.367938 14 1 0 -0.039247 0.995864 1.963771 15 1 0 -1.844879 1.094305 2.076542 16 1 0 -0.165332 -1.282726 1.829605 17 1 0 -1.973631 -1.220949 1.911626 18 1 0 -1.261639 -2.375517 -0.173813 19 1 0 -1.034189 2.438380 0.102107 20 6 0 -2.349079 -0.553788 -0.713551 21 1 0 -3.202304 -1.139963 -1.061756 22 6 0 -2.302388 0.788254 -0.645465 23 1 0 -3.057428 1.473120 -1.039234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3137777 0.8979814 0.6825877 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 475.8338777060 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) = -0.153623783638 A.U. after 13 cycles Convg = 0.5362D-08 -V/T = 0.9968 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 -0.002059558 0.006108760 -0.000992947 2 8 -0.009430749 -0.007890376 -0.009550863 3 6 0.001567615 0.005061915 -0.003157886 4 6 0.000669291 -0.006927529 0.002175951 5 6 0.008702954 0.002863930 0.001462539 6 1 0.001076074 0.001456204 -0.002776743 7 1 -0.001387645 0.001530832 0.001533936 8 8 0.001578418 -0.002631979 -0.008551372 9 8 -0.001744524 -0.006986125 0.015580523 10 6 0.012042437 -0.009153111 0.003597078 11 6 -0.015137529 0.003656584 -0.001795472 12 6 -0.006186506 0.002370320 0.003158572 13 6 0.004985701 -0.001115182 0.000452947 14 1 0.005466789 0.003364202 0.001201602 15 1 0.000885404 0.000754761 0.000818812 16 1 0.000160670 0.000495275 -0.000885510 17 1 -0.000568021 -0.000527099 0.001010818 18 1 0.000937766 -0.001570489 -0.000565705 19 1 0.001262204 0.001953629 -0.002638063 20 6 -0.003876016 0.009337680 0.001020495 21 1 0.004236157 -0.001763992 -0.000835942 22 6 -0.001705630 -0.000887419 -0.001016879 23 1 -0.001475303 0.000499208 0.000754110 ------------------------------------------------------------------- Cartesian Forces: Max 0.015580523 RMS 0.004846634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018166293 RMS 0.003092707 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= -8.85D-03 DEPred=-1.22D-02 R= 7.23D-01 SS= 1.41D+00 RLast= 5.94D-01 DXNew= 3.0908D+00 1.7809D+00 Trust test= 7.23D-01 RLast= 5.94D-01 DXMaxT set to 1.84D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00435 0.00674 0.00988 0.01174 0.01290 Eigenvalues --- 0.01997 0.02728 0.03154 0.03362 0.03548 Eigenvalues --- 0.03720 0.04296 0.04608 0.04824 0.04999 Eigenvalues --- 0.05065 0.05157 0.05701 0.05779 0.05826 Eigenvalues --- 0.06616 0.06838 0.07032 0.07863 0.07950 Eigenvalues --- 0.08194 0.08305 0.08993 0.09449 0.10464 Eigenvalues --- 0.12113 0.13265 0.14105 0.15808 0.15982 Eigenvalues --- 0.16097 0.18054 0.19673 0.22293 0.23530 Eigenvalues --- 0.24341 0.27009 0.30917 0.30952 0.32370 Eigenvalues --- 0.35252 0.36974 0.37061 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.37348 Eigenvalues --- 0.37569 0.39377 0.42988 0.52640 0.57234 Eigenvalues --- 0.74456 0.82733 0.96889 RFO step: Lambda=-8.78384817D-03 EMin= 4.34666717D-03 Quartic linear search produced a step of -0.05923. Iteration 1 RMS(Cart)= 0.03513548 RMS(Int)= 0.00177391 Iteration 2 RMS(Cart)= 0.00228189 RMS(Int)= 0.00038965 Iteration 3 RMS(Cart)= 0.00000876 RMS(Int)= 0.00038956 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62597 0.01663 0.00630 0.03167 0.03804 2.66401 R2 2.83414 0.00808 0.00026 0.01625 0.01674 2.85088 R3 2.29472 0.01521 0.00187 -0.00278 -0.00091 2.29381 R4 2.63378 0.00904 0.00069 0.00931 0.00969 2.64347 R5 2.85131 0.00504 0.00161 0.00225 0.00372 2.85503 R6 2.29968 0.00741 0.00052 0.00296 0.00349 2.30317 R7 2.93999 0.00211 -0.00040 0.00752 0.00689 2.94688 R8 2.11663 0.00144 -0.00002 0.00483 0.00480 2.12143 R9 2.88260 0.00391 0.00069 0.00338 0.00386 2.88646 R10 2.12650 -0.00106 -0.00023 -0.00034 -0.00057 2.12593 R11 2.88722 0.00245 0.00073 0.00586 0.00655 2.89377 R12 2.95707 -0.01817 -0.00240 -0.12437 -0.12670 2.83037 R13 2.87986 -0.00004 -0.00029 0.00083 0.00082 2.88068 R14 2.13375 -0.00602 -0.00010 -0.01338 -0.01348 2.12027 R15 2.10774 0.00070 -0.00066 0.00633 0.00566 2.11340 R16 2.11952 -0.00306 -0.00108 -0.00025 -0.00133 2.11819 R17 2.84012 -0.00088 -0.00224 0.01402 0.01186 2.85198 R18 2.91711 -0.00592 0.00225 -0.07860 -0.07621 2.84089 R19 2.11113 0.00035 0.00114 -0.00464 -0.00350 2.10762 R20 2.83728 0.00308 -0.00106 0.01169 0.01062 2.84790 R21 2.11731 0.00009 0.00024 -0.00177 -0.00153 2.11578 R22 2.11530 -0.00061 0.00047 -0.00502 -0.00455 2.11075 R23 2.06391 0.00143 -0.00013 0.00603 0.00590 2.06981 R24 2.54089 0.00011 0.00037 0.00149 0.00195 2.54284 R25 2.06507 0.00004 0.00013 0.00073 0.00086 2.06593 A1 1.92265 -0.00131 -0.00135 0.01151 0.00817 1.93082 A2 1.99742 0.00660 0.00020 0.01620 0.01588 2.01330 A3 2.36025 -0.00520 0.00124 -0.02193 -0.02120 2.33906 A4 1.90316 -0.00212 -0.00343 0.01549 0.00977 1.91294 A5 1.92697 -0.00056 0.00063 0.00122 -0.00003 1.92694 A6 2.01655 0.00170 0.00127 -0.00333 -0.00130 2.01525 A7 2.33806 -0.00111 -0.00189 0.00356 0.00246 2.34052 A8 1.79494 0.00417 -0.00084 0.02685 0.02533 1.82028 A9 1.89379 -0.00112 0.00016 -0.00606 -0.00595 1.88784 A10 2.00377 -0.00107 0.00125 -0.01075 -0.00923 1.99454 A11 1.90754 0.00047 -0.00019 0.00802 0.00780 1.91535 A12 1.92281 -0.00271 -0.00140 -0.00595 -0.00707 1.91574 A13 1.93478 0.00053 0.00083 -0.00890 -0.00821 1.92657 A14 1.82318 0.00032 0.00095 -0.01054 -0.01002 1.81316 A15 1.88613 0.00078 0.00247 -0.00167 0.00077 1.88690 A16 2.00489 -0.00128 -0.00022 -0.00467 -0.00443 2.00045 A17 1.91212 -0.00037 -0.00039 0.00423 0.00421 1.91633 A18 1.90914 0.00073 0.00061 -0.00115 -0.00088 1.90827 A19 1.92470 -0.00015 -0.00326 0.01296 0.00961 1.93431 A20 1.91808 0.00380 0.00057 0.01575 0.01652 1.93460 A21 1.91190 -0.00276 -0.00679 0.01392 0.00692 1.91882 A22 1.90588 -0.00166 0.00149 -0.01607 -0.01456 1.89132 A23 1.91363 0.00061 0.00116 0.00353 0.00451 1.91813 A24 1.93500 -0.00104 0.00207 -0.01444 -0.01226 1.92273 A25 1.87886 0.00093 0.00106 -0.00285 -0.00167 1.87719 A26 1.90336 -0.00165 -0.00033 -0.00976 -0.01009 1.89327 A27 1.92567 0.00032 0.00053 0.00377 0.00429 1.92995 A28 1.84521 0.00281 0.00336 0.00058 0.00406 1.84927 A29 1.91680 0.00073 -0.00211 0.01492 0.01292 1.92973 A30 1.87948 -0.00116 -0.00238 0.00557 0.00307 1.88255 A31 1.99035 -0.00110 0.00083 -0.01581 -0.01484 1.97550 A32 1.89815 -0.00210 -0.00102 -0.01101 -0.01205 1.88610 A33 1.95132 -0.00194 0.00020 -0.01644 -0.01619 1.93513 A34 1.85120 0.00430 0.00303 0.01277 0.01584 1.86704 A35 1.92011 0.00272 -0.00086 0.01913 0.01826 1.93836 A36 1.87403 -0.00218 -0.00075 -0.00685 -0.00764 1.86639 A37 1.96557 -0.00088 -0.00062 0.00179 0.00129 1.96686 A38 1.92302 -0.00117 -0.00123 0.00610 0.00516 1.92817 A39 1.91912 0.00124 -0.00131 0.01490 0.01354 1.93267 A40 1.93936 -0.00070 0.00215 -0.01732 -0.01523 1.92413 A41 1.90525 -0.00022 0.00183 -0.01265 -0.01096 1.89429 A42 1.89253 0.00122 -0.00249 0.01416 0.01161 1.90414 A43 1.88371 -0.00035 0.00111 -0.00553 -0.00433 1.87938 A44 2.07928 0.00127 0.00086 0.00404 0.00465 2.08393 A45 2.00911 -0.00220 -0.00078 -0.00968 -0.01072 1.99839 A46 2.18825 0.00113 -0.00048 0.01061 0.00989 2.19814 A47 1.98685 0.00138 0.00032 0.00173 0.00212 1.98897 A48 2.10269 -0.00171 -0.00022 -0.00666 -0.00692 2.09577 A49 2.19357 0.00033 -0.00020 0.00511 0.00487 2.19844 D1 -0.29196 0.00173 -0.00897 0.12364 0.11489 -0.17707 D2 2.78106 0.00258 -0.00769 0.19169 0.18590 2.96696 D3 0.14519 -0.00079 0.00601 -0.07001 -0.06392 0.08127 D4 -1.88984 -0.00088 0.00478 -0.06890 -0.06415 -1.95399 D5 2.23655 -0.00039 0.00729 -0.08125 -0.07418 2.16237 D6 -2.90772 -0.00263 0.00443 -0.16074 -0.15567 -3.06339 D7 1.34044 -0.00272 0.00320 -0.15963 -0.15590 1.18454 D8 -0.81635 -0.00223 0.00571 -0.17198 -0.16593 -0.98228 D9 0.32334 -0.00193 0.00888 -0.13179 -0.12209 0.20125 D10 -2.76593 -0.00234 0.00874 -0.15565 -0.14604 -2.91197 D11 -0.21807 0.00048 -0.00545 0.08040 0.07525 -0.14282 D12 1.80130 0.00256 -0.00600 0.09990 0.09394 1.89524 D13 -2.30666 0.00159 -0.00382 0.07554 0.07207 -2.23459 D14 2.85793 0.00112 -0.00513 0.11001 0.10518 2.96310 D15 -1.40589 0.00320 -0.00568 0.12951 0.12387 -1.28202 D16 0.76934 0.00223 -0.00350 0.10515 0.10199 0.87133 D17 0.04203 -0.00008 -0.00078 -0.00627 -0.00685 0.03518 D18 2.05897 0.00081 0.00241 -0.01172 -0.00924 2.04973 D19 -2.11256 0.00086 -0.00144 0.00615 0.00473 -2.10783 D20 -1.96743 -0.00106 -0.00048 -0.01596 -0.01627 -1.98370 D21 0.04951 -0.00016 0.00271 -0.02141 -0.01866 0.03085 D22 2.16117 -0.00012 -0.00113 -0.00354 -0.00470 2.15647 D23 2.18587 -0.00028 -0.00049 -0.00629 -0.00658 2.17929 D24 -2.08037 0.00061 0.00270 -0.01174 -0.00897 -2.08935 D25 0.03128 0.00065 -0.00115 0.00613 0.00499 0.03627 D26 0.95253 0.00272 -0.00173 0.03027 0.02832 0.98085 D27 -1.17113 0.00198 -0.00011 0.02434 0.02385 -1.14728 D28 2.96335 0.00138 -0.00157 0.02358 0.02166 2.98502 D29 -1.06348 -0.00003 -0.00047 0.00706 0.00690 -1.05658 D30 3.09605 -0.00077 0.00116 0.00113 0.00243 3.09847 D31 0.94735 -0.00137 -0.00030 0.00037 0.00024 0.94759 D32 3.10602 0.00084 0.00017 0.00681 0.00714 3.11316 D33 0.98236 0.00010 0.00180 0.00089 0.00267 0.98502 D34 -1.16634 -0.00050 0.00033 0.00012 0.00048 -1.16586 D35 -1.03102 0.00011 0.00007 0.01433 0.01456 -1.01646 D36 1.07570 0.00017 -0.00241 0.02888 0.02673 1.10243 D37 -3.04758 0.00079 0.00128 0.01222 0.01374 -3.03384 D38 1.01204 0.00022 0.00158 -0.00281 -0.00149 1.01056 D39 3.11876 0.00028 -0.00090 0.01174 0.01068 3.12944 D40 -1.00452 0.00090 0.00278 -0.00492 -0.00231 -1.00683 D41 3.11604 0.00014 -0.00051 0.00981 0.00926 3.12531 D42 -1.06043 0.00020 -0.00299 0.02436 0.02143 -1.03899 D43 1.09948 0.00082 0.00070 0.00770 0.00844 1.10792 D44 -1.04764 -0.00111 0.00150 -0.01223 -0.01078 -1.05841 D45 3.12341 -0.00092 0.00232 -0.01998 -0.01766 3.10575 D46 0.94677 0.00074 0.00401 -0.01357 -0.00953 0.93724 D47 1.05583 0.00028 -0.00078 0.01073 0.00996 1.06579 D48 -1.05630 0.00047 0.00004 0.00298 0.00308 -1.05323 D49 3.05024 0.00214 0.00173 0.00939 0.01120 3.06144 D50 3.10949 -0.00116 -0.00253 0.00598 0.00342 3.11290 D51 0.99735 -0.00097 -0.00171 -0.00177 -0.00347 0.99388 D52 -1.17929 0.00069 -0.00002 0.00464 0.00466 -1.17463 D53 0.01466 0.00009 -0.00308 0.01248 0.00950 0.02416 D54 2.11546 -0.00014 -0.00240 0.01018 0.00791 2.12338 D55 -2.08332 -0.00022 -0.00050 0.00196 0.00150 -2.08181 D56 -2.08777 0.00074 0.00418 -0.01680 -0.01268 -2.10045 D57 0.01304 0.00051 0.00486 -0.01910 -0.01427 -0.00123 D58 2.09744 0.00043 0.00676 -0.02733 -0.02067 2.07677 D59 2.12327 -0.00016 0.00067 -0.00661 -0.00591 2.11736 D60 -2.05911 -0.00039 0.00135 -0.00891 -0.00749 -2.06661 D61 0.02529 -0.00047 0.00325 -0.01714 -0.01390 0.01139 D62 1.03793 -0.00130 -0.00336 0.00693 0.00382 1.04174 D63 -2.09183 -0.00133 -0.00066 -0.00913 -0.00959 -2.10143 D64 -0.99489 -0.00025 -0.00343 0.01525 0.01197 -0.98292 D65 2.15854 -0.00028 -0.00073 -0.00082 -0.00144 2.15709 D66 -3.12665 0.00038 0.00039 0.00253 0.00304 -3.12361 D67 0.02678 0.00036 0.00309 -0.01354 -0.01037 0.01641 D68 1.03299 0.00207 0.00367 -0.00410 -0.00036 1.03263 D69 -1.07615 0.00141 0.00491 -0.01827 -0.01329 -1.08944 D70 -3.12420 0.00127 0.00402 -0.01262 -0.00849 -3.13269 D71 -3.10762 0.00003 0.00274 -0.01947 -0.01680 -3.12441 D72 1.06643 -0.00062 0.00399 -0.03364 -0.02973 1.03670 D73 -0.98162 -0.00077 0.00310 -0.02799 -0.02493 -1.00655 D74 -0.96298 -0.00078 0.00103 -0.01000 -0.00898 -0.97196 D75 -3.07212 -0.00143 0.00227 -0.02417 -0.02191 -3.09403 D76 1.16301 -0.00158 0.00139 -0.01852 -0.01712 1.14590 D77 2.23948 -0.00107 0.00287 -0.04167 -0.03869 2.20079 D78 -1.01819 0.00075 -0.00005 0.00293 0.00281 -1.01538 D79 -2.01652 -0.00241 0.00281 -0.05133 -0.04850 -2.06502 D80 1.00899 -0.00060 -0.00011 -0.00673 -0.00700 1.00199 D81 0.09979 -0.00104 0.00089 -0.03100 -0.03011 0.06968 D82 3.12531 0.00077 -0.00203 0.01361 0.01139 3.13670 D83 -0.00092 -0.00037 0.00135 -0.00875 -0.00735 -0.00826 D84 3.12812 -0.00036 -0.00151 0.00820 0.00690 3.13502 D85 3.01628 0.00156 -0.00163 0.03842 0.03678 3.05306 D86 -0.13787 0.00157 -0.00450 0.05537 0.05103 -0.08684 Item Value Threshold Converged? Maximum Force 0.018166 0.000450 NO RMS Force 0.003093 0.000300 NO Maximum Displacement 0.212007 0.001800 NO RMS Displacement 0.034799 0.001200 NO Predicted change in Energy=-5.743745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354312 -0.063674 0.947511 2 8 0 -0.651506 -0.537573 -0.346491 3 6 0 -0.140134 0.349108 -1.299967 4 6 0 0.787227 1.347311 -0.647158 5 6 0 0.615501 1.090019 0.881276 6 1 0 1.838257 1.103239 -0.957036 7 1 0 1.593088 0.750899 1.322783 8 8 0 -0.543459 0.184443 -2.438232 9 8 0 -0.909096 -0.648164 1.855244 10 6 0 -1.160558 2.788900 0.918624 11 6 0 0.127636 2.373205 1.559769 12 6 0 0.464003 2.805966 -0.964895 13 6 0 -0.962608 3.064587 -0.567506 14 1 0 -1.933688 1.987967 1.058821 15 1 0 -1.530555 3.709062 1.435482 16 1 0 -1.628339 2.408981 -1.184379 17 1 0 -1.220504 4.125891 -0.801427 18 1 0 0.623931 3.021766 -2.047374 19 1 0 -0.015126 2.207778 2.659164 20 6 0 1.329890 3.653711 -0.068928 21 1 0 1.967881 4.426027 -0.511838 22 6 0 1.161710 3.426959 1.246736 23 1 0 1.694737 3.929660 2.058124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409733 0.000000 3 C 2.295086 1.398864 0.000000 4 C 2.415979 2.390217 1.510816 0.000000 5 C 1.508619 2.400369 2.424407 1.559422 0.000000 6 H 3.129910 3.043672 2.144841 1.122613 2.207871 7 H 2.143997 3.079746 3.169276 2.210382 1.124992 8 O 3.400087 2.215482 1.218783 2.516134 3.630756 9 O 1.213834 2.219509 3.397235 3.622353 2.508842 10 C 2.964464 3.595146 3.451955 2.885086 2.458044 11 C 2.558419 3.565601 3.513795 2.521516 1.531317 12 C 3.544258 3.578552 2.552137 1.527451 2.525029 13 C 3.528642 3.622318 2.930322 2.453019 2.913471 14 H 2.591533 3.161842 3.386233 3.274779 2.708541 15 H 3.981858 4.688503 4.550301 3.909906 3.431047 16 H 3.504585 3.215344 2.543853 2.692713 3.322861 17 H 4.621853 4.720023 3.959776 3.431514 3.926694 18 H 4.409788 4.145917 2.878456 2.188851 3.508376 19 H 2.864314 4.120181 4.375500 3.509407 2.192707 20 C 4.205786 4.644333 3.820579 2.438917 2.825908 21 H 5.261149 5.614788 4.656838 3.300114 3.859877 22 C 3.817378 4.641512 4.201626 2.837606 2.427590 23 H 4.623719 5.589562 5.240599 3.848462 3.257804 6 7 8 9 10 6 H 0.000000 7 H 2.319876 0.000000 8 O 2.951389 4.362447 0.000000 9 O 4.303983 2.915787 4.388719 0.000000 10 C 3.918220 3.449545 4.293308 3.571260 0.000000 11 C 3.297475 2.198997 4.607066 3.207926 1.497770 12 C 2.188131 3.275913 3.171449 4.665790 2.487395 13 C 3.441433 3.931657 3.459846 4.433633 1.524392 14 H 4.367378 3.746753 4.173106 2.938241 1.121997 15 H 4.885012 4.303553 5.329442 4.421292 1.118363 16 H 3.711325 4.405983 2.774469 4.370669 2.187642 17 H 4.303099 4.880486 4.321173 5.472338 2.179384 18 H 2.518764 4.177806 3.092890 5.572161 3.469261 19 H 4.210930 2.548482 5.509670 3.098689 2.163145 20 C 2.748105 3.229931 4.599876 5.217435 2.815225 21 H 3.354985 4.124666 5.292340 6.295037 3.809664 22 C 3.273225 2.711672 5.196201 4.611414 2.430577 23 H 4.135269 3.264289 6.265253 5.270444 3.279102 11 12 13 14 15 11 C 0.000000 12 C 2.583476 0.000000 13 C 2.488360 1.503336 0.000000 14 H 2.156018 3.242448 2.178772 0.000000 15 H 2.132969 3.248946 2.179420 1.807362 0.000000 16 H 3.258078 2.140949 1.119620 2.302702 2.926336 17 H 3.234909 2.146272 1.116959 2.922307 2.296441 18 H 3.698434 1.115306 2.170011 4.154347 4.152646 19 H 1.120900 3.704213 3.470338 2.508046 2.459222 20 C 2.395363 1.507046 2.418924 3.833727 3.232407 21 H 3.448498 2.256437 3.231777 4.861414 4.067573 22 C 1.509204 2.400779 2.817004 3.418698 2.713576 23 H 2.264226 3.451962 3.834549 4.234885 3.292242 16 17 18 19 20 16 H 0.000000 17 H 1.805758 0.000000 18 H 2.488571 2.484636 0.000000 19 H 4.173219 4.136156 4.818970 0.000000 20 C 3.397749 2.695184 2.193623 3.367830 0.000000 21 H 4.177749 3.215547 2.477099 4.348356 1.095296 22 C 3.838095 3.218451 3.362224 2.205968 1.345613 23 H 4.885604 4.088297 4.338896 2.499952 2.175687 21 22 23 21 H 0.000000 22 C 2.177300 0.000000 23 H 2.631672 1.093242 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 1.446494 1.133287 -0.196176 2 8 0 2.204832 -0.041732 -0.018407 3 6 0 1.391064 -1.160971 -0.223117 4 6 0 0.071879 -0.748605 -0.833255 5 6 0 0.094911 0.809842 -0.783149 6 1 0 0.057321 -1.093473 -1.901484 7 1 0 0.058924 1.225239 -1.828021 8 8 0 1.860809 -2.224394 0.142811 9 8 0 1.995833 2.162246 0.139772 10 6 0 -1.007562 0.707434 1.411400 11 6 0 -1.094783 1.308226 0.042182 12 6 0 -1.155144 -1.271228 -0.088682 13 6 0 -1.062818 -0.814307 1.340555 14 1 0 -0.057380 1.032217 1.911949 15 1 0 -1.860271 1.096174 2.021733 16 1 0 -0.147255 -1.266014 1.800179 17 1 0 -1.948644 -1.195549 1.904083 18 1 0 -1.214000 -2.383239 -0.150936 19 1 0 -1.091255 2.427503 0.102371 20 6 0 -2.357725 -0.590771 -0.690317 21 1 0 -3.189353 -1.198702 -1.062459 22 6 0 -2.327133 0.753109 -0.629275 23 1 0 -3.094983 1.430790 -1.011809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3105757 0.9030621 0.6733755 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 475.8987949980 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) = -0.155974750007 A.U. after 13 cycles Convg = 0.3925D-08 -V/T = 0.9967 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 0.003088566 0.003127953 -0.015886212 2 8 -0.002082579 0.004215492 0.006448402 3 6 -0.001744357 0.000910541 0.006798518 4 6 0.006440762 -0.007145501 0.002926913 5 6 0.005607965 -0.006097952 -0.006556446 6 1 -0.000215563 0.001146935 -0.001108308 7 1 -0.002169324 0.001805426 0.001156196 8 8 0.002621139 -0.001268735 -0.003233495 9 8 -0.003589470 -0.005997903 0.008638857 10 6 -0.024259706 0.007785708 -0.006929569 11 6 0.022073784 -0.007697039 0.010724048 12 6 0.018400855 -0.000308785 -0.001224027 13 6 -0.021370759 0.004502123 0.000656145 14 1 -0.000728323 0.000027372 0.000318649 15 1 -0.002844789 0.001991457 -0.000102493 16 1 -0.003642777 -0.000310119 -0.000007084 17 1 -0.002078372 0.002367576 -0.000205825 18 1 0.001770911 0.000065202 -0.002597406 19 1 0.002458256 0.000230501 -0.000234423 20 6 0.000842409 0.003883416 0.001411653 21 1 0.001288558 -0.002798634 0.000559868 22 6 0.001272538 -0.000496716 -0.001610300 23 1 -0.001139721 0.000061683 0.000056343 ------------------------------------------------------------------- Cartesian Forces: Max 0.024259706 RMS 0.006609409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029703081 RMS 0.003664660 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.35D-03 DEPred=-5.74D-03 R= 4.09D-01 Trust test= 4.09D-01 RLast= 5.28D-01 DXMaxT set to 1.84D+00 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00437 0.00653 0.00887 0.01113 0.01220 Eigenvalues --- 0.01972 0.02732 0.03179 0.03403 0.03515 Eigenvalues --- 0.03720 0.04296 0.04591 0.04837 0.05007 Eigenvalues --- 0.05036 0.05172 0.05713 0.05772 0.05877 Eigenvalues --- 0.06606 0.06830 0.07316 0.07926 0.07998 Eigenvalues --- 0.08314 0.08385 0.09103 0.09547 0.10552 Eigenvalues --- 0.12226 0.13169 0.14667 0.15896 0.15974 Eigenvalues --- 0.17181 0.19521 0.22267 0.23481 0.24151 Eigenvalues --- 0.26300 0.30569 0.30955 0.32150 0.34316 Eigenvalues --- 0.35335 0.36973 0.37052 0.37193 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37237 0.37477 Eigenvalues --- 0.38874 0.40213 0.46326 0.52385 0.56104 Eigenvalues --- 0.74459 0.82722 0.90722 RFO step: Lambda=-5.55395921D-03 EMin= 4.37484852D-03 Quartic linear search produced a step of -0.32217. Iteration 1 RMS(Cart)= 0.02580850 RMS(Int)= 0.00092730 Iteration 2 RMS(Cart)= 0.00119783 RMS(Int)= 0.00013763 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00013761 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66401 -0.00693 -0.01226 -0.00163 -0.01384 2.65017 R2 2.85088 0.00038 -0.00539 0.01448 0.00914 2.86002 R3 2.29381 0.01099 0.00029 0.01386 0.01415 2.30797 R4 2.64347 -0.00017 -0.00312 0.00676 0.00364 2.64711 R5 2.85503 -0.00152 -0.00120 0.00545 0.00417 2.85920 R6 2.30317 0.00232 -0.00112 0.00837 0.00725 2.31041 R7 2.94688 -0.00380 -0.00222 -0.03292 -0.03540 2.91149 R8 2.12143 -0.00015 -0.00155 0.00336 0.00182 2.12325 R9 2.88646 0.00705 -0.00124 0.01222 0.01104 2.89750 R10 2.12593 -0.00198 0.00018 -0.00473 -0.00454 2.12138 R11 2.89377 0.00462 -0.00211 0.01268 0.01037 2.90414 R12 2.83037 0.02970 0.04082 0.04150 0.08239 2.91276 R13 2.88068 0.00118 -0.00027 0.00006 -0.00003 2.88065 R14 2.12027 0.00052 0.00434 -0.01129 -0.00695 2.11332 R15 2.11340 0.00253 -0.00182 0.00615 0.00433 2.11773 R16 2.11819 -0.00058 0.00043 -0.00652 -0.00610 2.11210 R17 2.85198 0.00044 -0.00382 -0.00098 -0.00480 2.84718 R18 2.84089 0.02761 0.02455 0.05521 0.07982 2.92071 R19 2.10762 0.00279 0.00113 0.00504 0.00617 2.11379 R20 2.84790 0.00205 -0.00342 0.00606 0.00267 2.85058 R21 2.11578 0.00235 0.00049 0.00305 0.00354 2.11932 R22 2.11075 0.00277 0.00147 0.00195 0.00341 2.11416 R23 2.06981 -0.00145 -0.00190 0.00193 0.00003 2.06984 R24 2.54284 -0.00075 -0.00063 0.00174 0.00116 2.54400 R25 2.06593 -0.00049 -0.00028 0.00019 -0.00009 2.06584 A1 1.93082 0.00075 -0.00263 0.00983 0.00692 1.93774 A2 2.01330 0.00020 -0.00512 0.00494 -0.00015 2.01315 A3 2.33906 -0.00095 0.00683 -0.01497 -0.00818 2.33088 A4 1.91294 -0.00050 -0.00315 -0.00405 -0.00761 1.90533 A5 1.92694 0.00093 0.00001 0.01050 0.01006 1.93701 A6 2.01525 0.00117 0.00042 0.00246 0.00291 2.01816 A7 2.34052 -0.00208 -0.00079 -0.01175 -0.01250 2.32802 A8 1.82028 -0.00124 -0.00816 0.00779 -0.00056 1.81971 A9 1.88784 0.00081 0.00192 0.00016 0.00209 1.88993 A10 1.99454 0.00008 0.00298 -0.00486 -0.00162 1.99292 A11 1.91535 -0.00027 -0.00251 0.00145 -0.00097 1.91438 A12 1.91574 0.00111 0.00228 0.00038 0.00256 1.91830 A13 1.92657 -0.00054 0.00264 -0.00411 -0.00145 1.92512 A14 1.81316 0.00034 0.00323 0.00194 0.00516 1.81832 A15 1.88690 0.00064 -0.00025 0.00971 0.00940 1.89630 A16 2.00045 -0.00016 0.00143 -0.00704 -0.00553 1.99492 A17 1.91633 -0.00009 -0.00136 0.00144 -0.00002 1.91631 A18 1.90827 0.00059 0.00028 0.00495 0.00517 1.91344 A19 1.93431 -0.00122 -0.00310 -0.00993 -0.01292 1.92138 A20 1.93460 -0.00299 -0.00532 -0.00423 -0.00948 1.92512 A21 1.91882 0.00072 -0.00223 -0.01717 -0.01925 1.89957 A22 1.89132 0.00253 0.00469 0.00608 0.01070 1.90202 A23 1.91813 0.00076 -0.00145 0.01248 0.01085 1.92898 A24 1.92273 0.00007 0.00395 0.00062 0.00457 1.92730 A25 1.87719 -0.00100 0.00054 0.00221 0.00274 1.87993 A26 1.89327 0.00319 0.00325 -0.00071 0.00254 1.89581 A27 1.92995 -0.00027 -0.00138 0.00440 0.00310 1.93305 A28 1.84927 -0.00229 -0.00131 0.01564 0.01431 1.86358 A29 1.92973 -0.00121 -0.00416 0.00673 0.00250 1.93223 A30 1.88255 0.00075 -0.00099 -0.00959 -0.01067 1.87188 A31 1.97550 -0.00001 0.00478 -0.01607 -0.01131 1.96419 A32 1.88610 0.00302 0.00388 0.00028 0.00406 1.89016 A33 1.93513 -0.00010 0.00522 -0.01585 -0.01067 1.92446 A34 1.86704 -0.00336 -0.00510 0.01485 0.00979 1.87684 A35 1.93836 -0.00188 -0.00588 0.00624 0.00047 1.93883 A36 1.86639 0.00201 0.00246 -0.00120 0.00113 1.86752 A37 1.96686 0.00045 -0.00041 -0.00342 -0.00381 1.96305 A38 1.92817 -0.00330 -0.00166 -0.01249 -0.01409 1.91408 A39 1.93267 -0.00068 -0.00436 0.00516 0.00089 1.93356 A40 1.92413 0.00072 0.00491 -0.00538 -0.00057 1.92356 A41 1.89429 0.00281 0.00353 0.00883 0.01227 1.90656 A42 1.90414 0.00166 -0.00374 0.00671 0.00297 1.90711 A43 1.87938 -0.00109 0.00139 -0.00227 -0.00092 1.87846 A44 2.08393 0.00014 -0.00150 0.00700 0.00545 2.08937 A45 1.99839 -0.00003 0.00345 -0.01097 -0.00766 1.99073 A46 2.19814 0.00001 -0.00319 0.00734 0.00410 2.20224 A47 1.98897 0.00173 -0.00068 0.00540 0.00462 1.99359 A48 2.09577 -0.00147 0.00223 -0.00998 -0.00771 2.08806 A49 2.19844 -0.00026 -0.00157 0.00459 0.00306 2.20151 D1 -0.17707 0.00126 -0.03701 0.11642 0.07888 -0.09819 D2 2.96696 0.00144 -0.05989 0.18639 0.12562 3.09258 D3 0.08127 -0.00043 0.02059 -0.05866 -0.03833 0.04293 D4 -1.95399 -0.00077 0.02067 -0.06553 -0.04509 -1.99909 D5 2.16237 0.00043 0.02390 -0.05512 -0.03158 2.13080 D6 -3.06339 -0.00065 0.05015 -0.14654 -0.09660 3.12320 D7 1.18454 -0.00100 0.05023 -0.15340 -0.10336 1.08118 D8 -0.98228 0.00020 0.05346 -0.14299 -0.08984 -1.07212 D9 0.20125 -0.00131 0.03933 -0.12582 -0.08653 0.11472 D10 -2.91197 -0.00180 0.04705 -0.16173 -0.11493 -3.02690 D11 -0.14282 0.00106 -0.02424 0.08267 0.05860 -0.08422 D12 1.89524 0.00051 -0.03027 0.08827 0.05816 1.95340 D13 -2.23459 0.00047 -0.02322 0.07970 0.05673 -2.17786 D14 2.96310 0.00177 -0.03389 0.12828 0.09431 3.05742 D15 -1.28202 0.00122 -0.03991 0.13388 0.09387 -1.18815 D16 0.87133 0.00119 -0.03286 0.12531 0.09244 0.96377 D17 0.03518 -0.00025 0.00221 -0.01362 -0.01152 0.02366 D18 2.04973 0.00063 0.00298 -0.00079 0.00202 2.05175 D19 -2.10783 -0.00056 -0.00152 -0.00900 -0.01069 -2.11852 D20 -1.98370 -0.00042 0.00524 -0.01852 -0.01320 -1.99690 D21 0.03085 0.00046 0.00601 -0.00568 0.00034 0.03119 D22 2.15647 -0.00073 0.00151 -0.01389 -0.01237 2.14410 D23 2.17929 -0.00029 0.00212 -0.01458 -0.01241 2.16688 D24 -2.08935 0.00059 0.00289 -0.00175 0.00113 -2.08822 D25 0.03627 -0.00060 -0.00161 -0.00996 -0.01159 0.02469 D26 0.98085 -0.00214 -0.00912 0.00357 -0.00561 0.97524 D27 -1.14728 -0.00171 -0.00768 0.00552 -0.00220 -1.14948 D28 2.98502 -0.00001 -0.00698 0.00974 0.00269 2.98771 D29 -1.05658 -0.00138 -0.00222 -0.00349 -0.00563 -1.06221 D30 3.09847 -0.00096 -0.00078 -0.00154 -0.00222 3.09626 D31 0.94759 0.00074 -0.00008 0.00268 0.00267 0.95026 D32 3.11316 -0.00142 -0.00230 -0.00290 -0.00515 3.10801 D33 0.98502 -0.00100 -0.00086 -0.00095 -0.00174 0.98328 D34 -1.16586 0.00070 -0.00016 0.00327 0.00315 -1.16271 D35 -1.01646 0.00076 -0.00469 0.01284 0.00819 -1.00826 D36 1.10243 0.00116 -0.00861 0.02343 0.01488 1.11730 D37 -3.03384 -0.00047 -0.00443 0.01634 0.01204 -3.02181 D38 1.01056 0.00149 0.00048 0.01432 0.01481 1.02537 D39 3.12944 0.00189 -0.00344 0.02491 0.02149 -3.13225 D40 -1.00683 0.00026 0.00074 0.01782 0.01865 -0.98818 D41 3.12531 0.00098 -0.00298 0.01301 0.00990 3.13521 D42 -1.03899 0.00138 -0.00690 0.02360 0.01658 -1.02241 D43 1.10792 -0.00025 -0.00272 0.01651 0.01374 1.12166 D44 -1.05841 0.00095 0.00347 0.00544 0.00898 -1.04944 D45 3.10575 -0.00002 0.00569 -0.00372 0.00193 3.10768 D46 0.93724 0.00027 0.00307 0.01845 0.02148 0.95871 D47 1.06579 0.00041 -0.00321 0.00680 0.00377 1.06956 D48 -1.05323 -0.00056 -0.00099 -0.00235 -0.00328 -1.05651 D49 3.06144 -0.00027 -0.00361 0.01982 0.01626 3.07771 D50 3.11290 0.00108 -0.00110 0.00336 0.00235 3.11525 D51 0.99388 0.00010 0.00112 -0.00579 -0.00470 0.98918 D52 -1.17463 0.00039 -0.00150 0.01637 0.01484 -1.15979 D53 0.02416 -0.00072 -0.00306 -0.01126 -0.01420 0.00996 D54 2.12338 0.00020 -0.00255 -0.00502 -0.00752 2.11586 D55 -2.08181 -0.00112 -0.00048 -0.00801 -0.00846 -2.09027 D56 -2.10045 -0.00015 0.00409 0.00476 0.00899 -2.09146 D57 -0.00123 0.00077 0.00460 0.01100 0.01567 0.01444 D58 2.07677 -0.00056 0.00666 0.00801 0.01473 2.09149 D59 2.11736 0.00057 0.00190 -0.00598 -0.00400 2.11336 D60 -2.06661 0.00149 0.00241 0.00026 0.00268 -2.06393 D61 0.01139 0.00016 0.00448 -0.00273 0.00174 0.01313 D62 1.04174 0.00042 -0.00123 -0.01651 -0.01775 1.02400 D63 -2.10143 0.00136 0.00309 -0.01118 -0.00816 -2.10959 D64 -0.98292 -0.00247 -0.00385 -0.01892 -0.02263 -1.00555 D65 2.15709 -0.00153 0.00047 -0.01359 -0.01305 2.14405 D66 -3.12361 -0.00146 -0.00098 -0.01005 -0.01107 -3.13467 D67 0.01641 -0.00053 0.00334 -0.00473 -0.00148 0.01493 D68 1.03263 -0.00123 0.00011 0.00982 0.00999 1.04262 D69 -1.08944 -0.00015 0.00428 0.00554 0.00988 -1.07956 D70 -3.13269 -0.00135 0.00274 -0.00042 0.00234 -3.13035 D71 -3.12441 -0.00055 0.00541 -0.00575 -0.00028 -3.12470 D72 1.03670 0.00053 0.00958 -0.01003 -0.00040 1.03631 D73 -1.00655 -0.00066 0.00803 -0.01599 -0.00794 -1.01449 D74 -0.97196 0.00018 0.00289 -0.00692 -0.00396 -0.97592 D75 -3.09403 0.00126 0.00706 -0.01120 -0.00407 -3.09811 D76 1.14590 0.00006 0.00551 -0.01716 -0.01161 1.13429 D77 2.20079 -0.00206 0.01246 -0.03883 -0.02639 2.17440 D78 -1.01538 -0.00041 -0.00091 0.00758 0.00667 -1.00871 D79 -2.06502 0.00078 0.01563 -0.03191 -0.01634 -2.08137 D80 1.00199 0.00242 0.00226 0.01450 0.01672 1.01871 D81 0.06968 0.00009 0.00970 -0.02706 -0.01736 0.05232 D82 3.13670 0.00173 -0.00367 0.01935 0.01570 -3.13079 D83 -0.00826 0.00050 0.00237 0.00120 0.00358 -0.00468 D84 3.13502 -0.00050 -0.00222 -0.00448 -0.00672 3.12830 D85 3.05306 0.00227 -0.01185 0.05105 0.03917 3.09224 D86 -0.08684 0.00127 -0.01644 0.04537 0.02887 -0.05797 Item Value Threshold Converged? Maximum Force 0.029703 0.000450 NO RMS Force 0.003665 0.000300 NO Maximum Displacement 0.148607 0.001800 NO RMS Displacement 0.025873 0.001200 NO Predicted change in Energy=-4.070526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370268 -0.062511 0.936536 2 8 0 -0.718871 -0.503705 -0.348211 3 6 0 -0.135834 0.343408 -1.299361 4 6 0 0.793450 1.339297 -0.640670 5 6 0 0.618226 1.081495 0.868160 6 1 0 1.846501 1.094621 -0.946668 7 1 0 1.591972 0.741530 1.311381 8 8 0 -0.464820 0.141806 -2.459498 9 8 0 -0.865301 -0.692912 1.858040 10 6 0 -1.187239 2.810041 0.921115 11 6 0 0.144218 2.369112 1.560346 12 6 0 0.473199 2.804211 -0.960750 13 6 0 -0.996473 3.076737 -0.567576 14 1 0 -1.948206 2.006310 1.081066 15 1 0 -1.552521 3.733588 1.440244 16 1 0 -1.670230 2.420936 -1.178907 17 1 0 -1.251291 4.139779 -0.805579 18 1 0 0.643943 3.009689 -2.046947 19 1 0 0.020123 2.205561 2.659003 20 6 0 1.334871 3.663122 -0.068985 21 1 0 1.990799 4.419600 -0.513071 22 6 0 1.164372 3.432463 1.246329 23 1 0 1.693355 3.931890 2.062308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402410 0.000000 3 C 2.284505 1.400792 0.000000 4 C 2.409748 2.401938 1.513023 0.000000 5 C 1.513455 2.404214 2.410710 1.540692 0.000000 6 H 3.130411 3.081223 2.149039 1.123573 2.191445 7 H 2.153457 3.105616 3.155913 2.192137 1.122588 8 O 3.403489 2.222332 1.222618 2.515028 3.623439 9 O 1.221324 2.219186 3.402243 3.622827 2.515797 10 C 2.986509 3.579311 3.481414 2.919827 2.500075 11 C 2.562543 3.555361 3.515655 2.515252 1.536802 12 C 3.539665 3.569110 2.557564 1.533292 2.516683 13 C 3.536858 3.597881 2.957583 2.495569 2.941017 14 H 2.605916 3.139151 3.422918 3.305444 2.736272 15 H 4.007720 4.674206 4.583204 3.945430 3.474626 16 H 3.511768 3.185697 2.585537 2.743968 3.349868 17 H 4.633617 4.696232 3.987543 3.471435 3.955957 18 H 4.400933 4.133631 2.876803 2.188648 3.495203 19 H 2.874621 4.114556 4.377280 3.498041 2.197355 20 C 4.218876 4.653845 3.833706 2.453594 2.838418 21 H 5.269280 5.622137 4.664350 3.307294 3.864544 22 C 3.829613 4.645706 4.208722 2.842480 2.443019 23 H 4.634775 5.594993 5.246328 3.851942 3.272101 6 7 8 9 10 6 H 0.000000 7 H 2.299618 0.000000 8 O 2.922108 4.337003 0.000000 9 O 4.291332 2.897352 4.415685 0.000000 10 C 3.954093 3.486411 4.366911 3.640350 0.000000 11 C 3.287432 2.192487 4.635835 3.237860 1.541367 12 C 2.192910 3.266326 3.196017 4.686900 2.509682 13 C 3.486402 3.960268 3.532116 4.484537 1.524375 14 H 4.398032 3.766375 4.267600 3.010343 1.118320 15 H 4.920859 4.342449 5.412207 4.498970 1.120655 16 H 3.765693 4.434400 2.878778 4.423461 2.189698 17 H 4.346172 4.910577 4.397474 5.531614 2.180316 18 H 2.514805 4.161932 3.102307 5.588917 3.493205 19 H 4.191742 2.535781 5.540154 3.134751 2.200767 20 C 2.762116 3.241483 4.620942 5.246829 2.840613 21 H 3.356235 4.125032 5.302656 6.318010 3.840246 22 C 3.277200 2.725472 5.216881 4.638155 2.454230 23 H 4.138536 3.279111 6.282451 5.289351 3.295252 11 12 13 14 15 11 C 0.000000 12 C 2.579431 0.000000 13 C 2.515942 1.545572 0.000000 14 H 2.177056 3.266323 2.183949 0.000000 15 H 2.180630 3.275982 2.184487 1.808056 0.000000 16 H 3.286094 2.188328 1.121494 2.314447 2.932041 17 H 3.268074 2.186707 1.118766 2.932032 2.302054 18 H 3.697652 1.118570 2.209978 4.184552 4.184375 19 H 1.117675 3.696792 3.493312 2.530594 2.508676 20 C 2.397256 1.508460 2.455119 3.853082 3.258800 21 H 3.451582 2.261196 3.275675 4.886819 4.103799 22 C 1.506664 2.396585 2.843598 3.427736 2.740400 23 H 2.257004 3.449539 3.857817 4.234580 3.310892 16 17 18 19 20 16 H 0.000000 17 H 1.808122 0.000000 18 H 2.540772 2.531800 0.000000 19 H 4.199195 4.166656 4.814742 0.000000 20 C 3.435926 2.730936 2.194696 3.360799 0.000000 21 H 4.223876 3.267263 2.480856 4.341380 1.095314 22 C 3.865220 3.247468 3.360841 2.193227 1.346226 23 H 4.909395 4.115694 4.340241 2.477088 2.177879 21 22 23 21 H 0.000000 22 C 2.180116 0.000000 23 H 2.637974 1.093193 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 1.447801 1.127632 -0.176115 2 8 0 2.189718 -0.035997 0.073441 3 6 0 1.397100 -1.156083 -0.208305 4 6 0 0.081422 -0.745585 -0.832581 5 6 0 0.105154 0.794333 -0.789920 6 1 0 0.073897 -1.094565 -1.900557 7 1 0 0.076383 1.204106 -1.834651 8 8 0 1.885240 -2.237328 0.087369 9 8 0 2.016653 2.176400 0.084893 10 6 0 -1.033702 0.718210 1.434398 11 6 0 -1.101528 1.307309 0.011663 12 6 0 -1.155348 -1.269436 -0.093009 13 6 0 -1.073734 -0.804623 1.378753 14 1 0 -0.091823 1.067954 1.925502 15 1 0 -1.896192 1.110524 2.032785 16 1 0 -0.158573 -1.244455 1.854963 17 1 0 -1.963963 -1.188541 1.937085 18 1 0 -1.203612 -2.384914 -0.160667 19 1 0 -1.108032 2.424426 0.046350 20 6 0 -2.364375 -0.602069 -0.699907 21 1 0 -3.181899 -1.214937 -1.094571 22 6 0 -2.333161 0.742772 -0.647440 23 1 0 -3.096845 1.421039 -1.037071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2978271 0.8924199 0.6687789 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5155632531 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) = -0.159000723624 A.U. after 13 cycles Convg = 0.3849D-08 -V/T = 0.9966 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 0.001361118 -0.004303875 0.000972584 2 8 0.000783810 0.006162099 0.001324340 3 6 -0.003165119 -0.000206482 -0.004429781 4 6 0.002385526 -0.000623252 -0.004265169 5 6 -0.002138913 -0.000559938 0.004654160 6 1 -0.000735488 0.001514037 -0.002162399 7 1 -0.001307689 0.000032798 0.002528471 8 8 0.002973897 0.000270834 0.005870736 9 8 0.001139703 0.003243880 -0.002420328 10 6 0.003279420 -0.000680242 0.001960127 11 6 -0.001779359 0.001215007 -0.002557117 12 6 -0.005046654 0.003273014 0.001153207 13 6 0.005770891 -0.001476019 -0.001158365 14 1 -0.001181131 -0.000744909 0.000014426 15 1 0.000510035 -0.000883080 -0.000549742 16 1 0.000761462 0.000333435 0.000713614 17 1 0.000590948 -0.000137531 -0.000426985 18 1 -0.000661728 0.000139175 0.000634691 19 1 0.000165786 -0.000468992 -0.000185316 20 6 -0.003196841 -0.002153064 0.000996189 21 1 -0.000187663 -0.002173042 0.000602358 22 6 0.000564276 -0.002464899 -0.003125613 23 1 -0.000886288 0.000691047 -0.000144087 ------------------------------------------------------------------- Cartesian Forces: Max 0.006162099 RMS 0.002296871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006734853 RMS 0.001314070 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.03D-03 DEPred=-4.07D-03 R= 7.43D-01 SS= 1.41D+00 RLast= 3.75D-01 DXNew= 3.0908D+00 1.1251D+00 Trust test= 7.43D-01 RLast= 3.75D-01 DXMaxT set to 1.84D+00 ITU= 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00438 0.00709 0.00856 0.01092 0.01194 Eigenvalues --- 0.02010 0.02734 0.03138 0.03409 0.03515 Eigenvalues --- 0.03714 0.04320 0.04619 0.04832 0.05004 Eigenvalues --- 0.05053 0.05201 0.05694 0.05792 0.05843 Eigenvalues --- 0.06582 0.06836 0.07353 0.07818 0.07948 Eigenvalues --- 0.08259 0.08751 0.09209 0.09577 0.10597 Eigenvalues --- 0.12252 0.13217 0.15073 0.15940 0.15965 Eigenvalues --- 0.17235 0.19515 0.22343 0.23510 0.24259 Eigenvalues --- 0.26675 0.30441 0.30912 0.32243 0.35030 Eigenvalues --- 0.35561 0.36964 0.37094 0.37188 0.37228 Eigenvalues --- 0.37230 0.37230 0.37233 0.37256 0.37527 Eigenvalues --- 0.38491 0.41003 0.44309 0.52552 0.59971 Eigenvalues --- 0.74458 0.82898 0.91798 RFO step: Lambda=-1.38051023D-03 EMin= 4.38248507D-03 Quartic linear search produced a step of -0.12702. Iteration 1 RMS(Cart)= 0.01652027 RMS(Int)= 0.00053462 Iteration 2 RMS(Cart)= 0.00050353 RMS(Int)= 0.00020208 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00020208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65017 -0.00219 0.00176 -0.01453 -0.01269 2.63748 R2 2.86002 -0.00349 -0.00116 -0.00561 -0.00656 2.85345 R3 2.30797 -0.00396 -0.00180 0.00050 -0.00129 2.30667 R4 2.64711 -0.00186 -0.00046 -0.00316 -0.00377 2.64334 R5 2.85920 -0.00284 -0.00053 -0.00501 -0.00573 2.85346 R6 2.31041 -0.00642 -0.00092 -0.00499 -0.00591 2.30450 R7 2.91149 0.00428 0.00450 0.02644 0.03102 2.94251 R8 2.12325 -0.00043 -0.00023 -0.00012 -0.00035 2.12289 R9 2.89750 -0.00226 -0.00140 0.00160 0.00019 2.89770 R10 2.12138 -0.00015 0.00058 -0.00193 -0.00136 2.12003 R11 2.90414 -0.00385 -0.00132 -0.00437 -0.00565 2.89848 R12 2.91276 -0.00375 -0.01046 0.01069 0.00018 2.91294 R13 2.88065 0.00036 0.00000 0.00170 0.00162 2.88227 R14 2.11332 0.00134 0.00088 0.00080 0.00169 2.11501 R15 2.11773 -0.00115 -0.00055 -0.00054 -0.00109 2.11664 R16 2.11210 -0.00013 0.00077 -0.00202 -0.00125 2.11085 R17 2.84718 -0.00213 0.00061 -0.00516 -0.00452 2.84266 R18 2.92071 -0.00673 -0.01014 -0.00530 -0.01546 2.90525 R19 2.11379 -0.00069 -0.00078 0.00082 0.00004 2.11383 R20 2.85058 -0.00381 -0.00034 -0.00430 -0.00464 2.84594 R21 2.11932 -0.00104 -0.00045 -0.00091 -0.00136 2.11796 R22 2.11416 -0.00017 -0.00043 0.00103 0.00059 2.11475 R23 2.06984 -0.00186 0.00000 -0.00415 -0.00415 2.06569 R24 2.54400 -0.00208 -0.00015 -0.00277 -0.00288 2.54112 R25 2.06584 -0.00022 0.00001 -0.00045 -0.00044 2.06540 A1 1.93774 -0.00097 -0.00088 0.00234 0.00021 1.93795 A2 2.01315 0.00147 0.00002 0.00694 0.00578 2.01893 A3 2.33088 -0.00042 0.00104 -0.00501 -0.00515 2.32573 A4 1.90533 0.00275 0.00097 0.01263 0.01304 1.91837 A5 1.93701 -0.00107 -0.00128 0.00224 0.00033 1.93734 A6 2.01816 0.00078 -0.00037 0.00242 0.00239 2.02055 A7 2.32802 0.00029 0.00159 -0.00466 -0.00272 2.32529 A8 1.81971 -0.00054 0.00007 -0.00529 -0.00555 1.81416 A9 1.88993 0.00036 -0.00027 0.00822 0.00800 1.89793 A10 1.99292 -0.00017 0.00021 -0.01202 -0.01175 1.98116 A11 1.91438 0.00122 0.00012 0.01559 0.01584 1.93022 A12 1.91830 -0.00040 -0.00032 -0.00270 -0.00307 1.91523 A13 1.92512 -0.00039 0.00018 -0.00260 -0.00249 1.92263 A14 1.81832 -0.00012 -0.00066 -0.00156 -0.00230 1.81603 A15 1.89630 -0.00014 -0.00119 0.00235 0.00112 1.89742 A16 1.99492 0.00011 0.00070 -0.00646 -0.00582 1.98911 A17 1.91631 0.00140 0.00000 0.02293 0.02298 1.93929 A18 1.91344 -0.00073 -0.00066 -0.00368 -0.00432 1.90911 A19 1.92138 -0.00041 0.00164 -0.01137 -0.00980 1.91159 A20 1.92512 -0.00021 0.00120 -0.00193 -0.00075 1.92437 A21 1.89957 0.00036 0.00244 -0.00442 -0.00200 1.89757 A22 1.90202 -0.00004 -0.00136 0.00436 0.00302 1.90504 A23 1.92898 0.00023 -0.00138 0.00167 0.00032 1.92930 A24 1.92730 -0.00028 -0.00058 0.00008 -0.00050 1.92680 A25 1.87993 -0.00004 -0.00035 0.00029 -0.00006 1.87987 A26 1.89581 0.00071 -0.00032 0.00132 0.00104 1.89685 A27 1.93305 -0.00057 -0.00039 -0.00194 -0.00235 1.93070 A28 1.86358 -0.00064 -0.00182 -0.00033 -0.00216 1.86141 A29 1.93223 0.00010 -0.00032 0.00276 0.00243 1.93465 A30 1.87188 -0.00048 0.00136 -0.00146 -0.00009 1.87179 A31 1.96419 0.00086 0.00144 -0.00039 0.00107 1.96526 A32 1.89016 0.00061 -0.00052 0.00291 0.00247 1.89264 A33 1.92446 0.00011 0.00136 -0.00070 0.00064 1.92510 A34 1.87684 -0.00121 -0.00124 -0.00571 -0.00699 1.86985 A35 1.93883 -0.00025 -0.00006 -0.00208 -0.00219 1.93665 A36 1.86752 -0.00013 -0.00014 0.00275 0.00261 1.87013 A37 1.96305 0.00084 0.00048 0.00284 0.00335 1.96641 A38 1.91408 0.00107 0.00179 0.00350 0.00529 1.91937 A39 1.93356 -0.00030 -0.00011 -0.00511 -0.00525 1.92830 A40 1.92356 0.00002 0.00007 0.00349 0.00359 1.92715 A41 1.90656 -0.00026 -0.00156 0.00235 0.00082 1.90738 A42 1.90711 -0.00085 -0.00038 -0.00439 -0.00479 1.90231 A43 1.87846 0.00029 0.00012 0.00006 0.00018 1.87864 A44 2.08937 -0.00071 -0.00069 -0.00141 -0.00209 2.08729 A45 1.99073 0.00120 0.00097 0.00223 0.00320 1.99393 A46 2.20224 -0.00050 -0.00052 -0.00027 -0.00078 2.20146 A47 1.99359 0.00021 -0.00059 0.00335 0.00277 1.99636 A48 2.08806 -0.00008 0.00098 -0.00370 -0.00274 2.08532 A49 2.20151 -0.00012 -0.00039 0.00041 0.00000 2.20151 D1 -0.09819 0.00050 -0.01002 0.08816 0.07848 -0.01971 D2 3.09258 -0.00084 -0.01596 0.01383 -0.00224 3.09034 D3 0.04293 -0.00053 0.00487 -0.05444 -0.04931 -0.00638 D4 -1.99909 -0.00202 0.00573 -0.08107 -0.07513 -2.07422 D5 2.13080 -0.00145 0.00401 -0.06352 -0.05924 2.07155 D6 3.12320 0.00120 0.01227 0.03881 0.05105 -3.10893 D7 1.08118 -0.00028 0.01313 0.01218 0.02523 1.10641 D8 -1.07212 0.00029 0.01141 0.02973 0.04112 -1.03101 D9 0.11472 -0.00034 0.01099 -0.08630 -0.07566 0.03906 D10 -3.02690 -0.00018 0.01460 -0.09124 -0.07704 -3.10395 D11 -0.08422 0.00023 -0.00744 0.05077 0.04309 -0.04113 D12 1.95340 0.00152 -0.00739 0.06971 0.06212 2.01552 D13 -2.17786 0.00117 -0.00721 0.06424 0.05678 -2.12108 D14 3.05742 0.00003 -0.01198 0.05690 0.04480 3.10222 D15 -1.18815 0.00133 -0.01192 0.07583 0.06383 -1.12432 D16 0.96377 0.00097 -0.01174 0.07036 0.05849 1.02227 D17 0.02366 0.00021 0.00146 0.00231 0.00368 0.02735 D18 2.05175 0.00063 -0.00026 0.01473 0.01448 2.06624 D19 -2.11852 0.00053 0.00136 0.01284 0.01416 -2.10436 D20 -1.99690 -0.00048 0.00168 -0.01153 -0.00993 -2.00683 D21 0.03119 -0.00006 -0.00004 0.00089 0.00086 0.03206 D22 2.14410 -0.00015 0.00157 -0.00100 0.00054 2.14464 D23 2.16688 -0.00052 0.00158 -0.01659 -0.01510 2.15177 D24 -2.08822 -0.00011 -0.00014 -0.00418 -0.00431 -2.09253 D25 0.02469 -0.00020 0.00147 -0.00606 -0.00463 0.02006 D26 0.97524 -0.00037 0.00071 -0.01263 -0.01207 0.96317 D27 -1.14948 -0.00051 0.00028 -0.01150 -0.01136 -1.16084 D28 2.98771 -0.00083 -0.00034 -0.01088 -0.01138 2.97633 D29 -1.06221 0.00069 0.00071 0.00350 0.00425 -1.05795 D30 3.09626 0.00054 0.00028 0.00463 0.00497 3.10123 D31 0.95026 0.00023 -0.00034 0.00525 0.00495 0.95521 D32 3.10801 -0.00032 0.00065 -0.01249 -0.01189 3.09612 D33 0.98328 -0.00047 0.00022 -0.01136 -0.01117 0.97211 D34 -1.16271 -0.00079 -0.00040 -0.01074 -0.01120 -1.17390 D35 -1.00826 0.00009 -0.00104 0.01142 0.01043 -0.99783 D36 1.11730 0.00032 -0.00189 0.01449 0.01264 1.12994 D37 -3.02181 0.00063 -0.00153 0.01263 0.01114 -3.01067 D38 1.02537 -0.00048 -0.00188 0.00290 0.00104 1.02641 D39 -3.13225 -0.00025 -0.00273 0.00597 0.00325 -3.12901 D40 -0.98818 0.00005 -0.00237 0.00412 0.00175 -0.98642 D41 3.13521 0.00052 -0.00126 0.02175 0.02052 -3.12746 D42 -1.02241 0.00075 -0.00211 0.02482 0.02272 -0.99969 D43 1.12166 0.00106 -0.00175 0.02297 0.02123 1.14289 D44 -1.04944 -0.00040 -0.00114 -0.00200 -0.00315 -1.05258 D45 3.10768 -0.00023 -0.00025 -0.00220 -0.00244 3.10524 D46 0.95871 -0.00104 -0.00273 -0.00248 -0.00520 0.95351 D47 1.06956 -0.00002 -0.00048 -0.00399 -0.00449 1.06507 D48 -1.05651 0.00016 0.00042 -0.00419 -0.00378 -1.06029 D49 3.07771 -0.00066 -0.00207 -0.00446 -0.00654 3.07116 D50 3.11525 0.00010 -0.00030 -0.00368 -0.00399 3.11126 D51 0.98918 0.00028 0.00060 -0.00388 -0.00328 0.98590 D52 -1.15979 -0.00053 -0.00189 -0.00416 -0.00605 -1.16583 D53 0.00996 0.00007 0.00180 -0.00261 -0.00083 0.00913 D54 2.11586 0.00025 0.00095 -0.00067 0.00026 2.11612 D55 -2.09027 0.00043 0.00107 -0.00160 -0.00055 -2.09082 D56 -2.09146 -0.00039 -0.00114 0.00309 0.00194 -2.08953 D57 0.01444 -0.00021 -0.00199 0.00503 0.00303 0.01747 D58 2.09149 -0.00003 -0.00187 0.00410 0.00222 2.09371 D59 2.11336 -0.00030 0.00051 0.00162 0.00212 2.11548 D60 -2.06393 -0.00012 -0.00034 0.00357 0.00322 -2.06071 D61 0.01313 0.00006 -0.00022 0.00264 0.00241 0.01553 D62 1.02400 0.00107 0.00225 0.00267 0.00496 1.02896 D63 -2.10959 0.00030 0.00104 -0.00551 -0.00444 -2.11403 D64 -1.00555 0.00080 0.00287 0.00202 0.00488 -1.00068 D65 2.14405 0.00003 0.00166 -0.00616 -0.00452 2.13952 D66 -3.13467 0.00046 0.00141 -0.00020 0.00123 -3.13344 D67 0.01493 -0.00031 0.00019 -0.00837 -0.00817 0.00676 D68 1.04262 -0.00035 -0.00127 0.00237 0.00108 1.04370 D69 -1.07956 -0.00048 -0.00125 0.00499 0.00371 -1.07585 D70 -3.13035 -0.00019 -0.00030 0.00609 0.00578 -3.12458 D71 -3.12470 0.00002 0.00004 0.00211 0.00213 -3.12257 D72 1.03631 -0.00011 0.00005 0.00473 0.00476 1.04106 D73 -1.01449 0.00018 0.00101 0.00583 0.00682 -1.00767 D74 -0.97592 0.00082 0.00050 0.00616 0.00665 -0.96927 D75 -3.09811 0.00068 0.00052 0.00878 0.00928 -3.08882 D76 1.13429 0.00098 0.00147 0.00988 0.01134 1.14563 D77 2.17440 -0.00056 0.00335 -0.01995 -0.01663 2.15777 D78 -1.00871 -0.00079 -0.00085 -0.00639 -0.00730 -1.01601 D79 -2.08137 -0.00052 0.00208 -0.01802 -0.01593 -2.09729 D80 1.01871 -0.00075 -0.00212 -0.00446 -0.00659 1.01212 D81 0.05232 -0.00040 0.00221 -0.01696 -0.01477 0.03755 D82 -3.13079 -0.00063 -0.00199 -0.00341 -0.00544 -3.13622 D83 -0.00468 0.00023 -0.00046 0.00287 0.00240 -0.00228 D84 3.12830 0.00106 0.00085 0.01165 0.01252 3.14081 D85 3.09224 -0.00002 -0.00498 0.01743 0.01242 3.10466 D86 -0.05797 0.00081 -0.00367 0.02621 0.02254 -0.03543 Item Value Threshold Converged? Maximum Force 0.006735 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.106688 0.001800 NO RMS Displacement 0.016550 0.001200 NO Predicted change in Energy=-8.318740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362898 -0.058565 0.937124 2 8 0 -0.761353 -0.447248 -0.342768 3 6 0 -0.135582 0.356673 -1.301284 4 6 0 0.804561 1.342736 -0.650226 5 6 0 0.629248 1.077976 0.874161 6 1 0 1.854447 1.108182 -0.973837 7 1 0 1.592893 0.740748 1.339199 8 8 0 -0.441058 0.134451 -2.460790 9 8 0 -0.891335 -0.657392 1.860229 10 6 0 -1.183840 2.796589 0.922826 11 6 0 0.149895 2.362320 1.562098 12 6 0 0.469434 2.805893 -0.963530 13 6 0 -0.992856 3.065671 -0.566283 14 1 0 -1.939120 1.986071 1.081728 15 1 0 -1.557316 3.716670 1.441033 16 1 0 -1.664350 2.404984 -1.173510 17 1 0 -1.252836 4.127020 -0.807714 18 1 0 0.632644 3.017394 -2.049751 19 1 0 0.029628 2.198883 2.660526 20 6 0 1.330634 3.659405 -0.070273 21 1 0 1.990737 4.409607 -0.513399 22 6 0 1.164429 3.426328 1.243604 23 1 0 1.687971 3.931670 2.059141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395696 0.000000 3 C 2.287918 1.398796 0.000000 4 C 2.417910 2.398053 1.509989 0.000000 5 C 1.509981 2.396038 2.416155 1.557110 0.000000 6 H 3.151141 3.108057 2.152256 1.123387 2.217458 7 H 2.150740 3.127750 3.179197 2.222986 1.121871 8 O 3.404290 2.219680 1.219489 2.507920 3.627354 9 O 1.220640 2.216811 3.405092 3.630284 2.509184 10 C 2.970868 3.507521 3.463914 2.922657 2.498658 11 C 2.552300 3.514621 3.507574 2.522403 1.533811 12 C 3.537001 3.533144 2.545349 1.533394 2.527518 13 C 3.523909 3.527627 2.934930 2.491237 2.942284 14 H 2.585714 3.055710 3.403885 3.307769 2.732075 15 H 3.991611 4.599317 4.564122 3.948088 3.473487 16 H 3.495372 3.104958 2.559108 2.738197 3.348806 17 H 4.621209 4.624030 3.963254 3.465534 3.958234 18 H 4.401597 4.106186 2.868765 2.189225 3.508649 19 H 2.867099 4.080127 4.372296 3.506365 2.192504 20 C 4.207873 4.616845 3.817488 2.445415 2.836842 21 H 5.254348 5.584994 4.644165 3.291115 3.857297 22 C 3.817216 4.607581 4.193956 2.838566 2.436732 23 H 4.624603 5.562668 5.234348 3.850151 3.266288 6 7 8 9 10 6 H 0.000000 7 H 2.356598 0.000000 8 O 2.903193 4.352525 0.000000 9 O 4.323019 2.897871 4.415990 0.000000 10 C 3.959702 3.479957 4.368932 3.590859 0.000000 11 C 3.302927 2.182069 4.636405 3.208069 1.541463 12 C 2.191025 3.290827 3.194900 4.671150 2.508334 13 C 3.479224 3.965126 3.533509 4.445162 1.525230 14 H 4.403088 3.753963 4.268737 2.948188 1.119213 15 H 4.927062 4.334778 5.413183 4.444285 1.120076 16 H 3.755462 4.437682 2.882508 4.379414 2.186063 17 H 4.335457 4.916732 4.396845 5.489918 2.183936 18 H 2.509081 4.194065 3.103732 5.578038 3.490642 19 H 4.210485 2.513138 5.541778 3.105954 2.202127 20 C 2.756727 3.251761 4.612891 5.224817 2.837830 21 H 3.336163 4.129277 5.289888 6.294039 3.839598 22 C 3.281306 2.721225 5.209278 4.613367 2.452313 23 H 4.147137 3.272513 6.275461 5.268004 3.290429 11 12 13 14 15 11 C 0.000000 12 C 2.584116 0.000000 13 C 2.516066 1.537394 0.000000 14 H 2.176305 3.264402 2.185611 0.000000 15 H 2.182542 3.274012 2.184430 1.808272 0.000000 16 H 3.282812 2.181250 1.120775 2.310213 2.927083 17 H 3.270754 2.176205 1.119080 2.936774 2.306071 18 H 3.702380 1.118592 2.201194 4.181358 4.179771 19 H 1.117015 3.700766 3.494151 2.532560 2.511819 20 C 2.396082 1.506006 2.448908 3.849473 3.259998 21 H 3.447864 2.255855 3.272734 4.884848 4.109580 22 C 1.504270 2.395704 2.838951 3.425282 2.744298 23 H 2.252906 3.448006 3.850926 4.230423 3.310615 16 17 18 19 20 16 H 0.000000 17 H 1.807915 0.000000 18 H 2.533580 2.515742 0.000000 19 H 4.196650 4.170266 4.818745 0.000000 20 C 3.429378 2.727050 2.194925 3.359019 0.000000 21 H 4.220654 3.269135 2.478518 4.336710 1.093115 22 C 3.858442 3.246852 3.360983 2.191361 1.344702 23 H 4.900904 4.111614 4.339655 2.472715 2.176286 21 22 23 21 H 0.000000 22 C 2.176392 0.000000 23 H 2.634018 1.092962 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 1.439303 1.132582 -0.207832 2 8 0 2.152806 -0.024025 0.110192 3 6 0 1.393194 -1.154871 -0.207307 4 6 0 0.078087 -0.763834 -0.837902 5 6 0 0.098386 0.792950 -0.813337 6 1 0 0.058264 -1.142104 -1.895502 7 1 0 0.055523 1.214096 -1.852275 8 8 0 1.901535 -2.229004 0.066519 9 8 0 1.984661 2.186185 0.079337 10 6 0 -1.009828 0.731622 1.425277 11 6 0 -1.098904 1.304947 -0.002824 12 6 0 -1.145459 -1.277881 -0.069795 13 6 0 -1.045119 -0.792682 1.385572 14 1 0 -0.060786 1.090284 1.897842 15 1 0 -1.863603 1.126161 2.033536 16 1 0 -0.120819 -1.218750 1.854905 17 1 0 -1.925247 -1.177894 1.959442 18 1 0 -1.192343 -2.394492 -0.117022 19 1 0 -1.111728 2.421708 0.017233 20 6 0 -2.357631 -0.620001 -0.674681 21 1 0 -3.170775 -1.239105 -1.062505 22 6 0 -2.331235 0.724009 -0.640556 23 1 0 -3.105259 1.393813 -1.023722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953412 0.9028356 0.6739445 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 475.2546492773 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) = -0.159589197147 A.U. after 13 cycles Convg = 0.2796D-08 -V/T = 0.9966 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 -0.004471444 0.004949903 0.002282869 2 8 -0.000284599 -0.002256642 -0.002508525 3 6 -0.000441881 0.001351498 0.001001975 4 6 0.002534488 -0.002094765 0.004703191 5 6 0.003297461 -0.000722423 -0.003685737 6 1 -0.001367623 0.000973670 -0.000092363 7 1 -0.000164454 0.000266635 -0.000392800 8 8 0.000196404 -0.000941925 -0.000583422 9 8 0.002278043 -0.000887145 -0.000741379 10 6 0.002912981 -0.000785398 0.001821658 11 6 -0.003362659 0.002032857 -0.002851569 12 6 -0.001184465 0.001107456 0.001080678 13 6 0.001208436 -0.000324968 0.000161334 14 1 -0.000974819 -0.000341162 -0.000191263 15 1 0.000595993 -0.000691699 -0.000344948 16 1 0.000011345 0.000114231 0.000145897 17 1 -0.000063661 -0.000041877 0.000097512 18 1 -0.000114806 0.000122222 0.000404582 19 1 -0.000218727 -0.000287844 0.000409114 20 6 -0.001596797 -0.000902347 0.000250273 21 1 0.000601948 -0.000623258 0.000037807 22 6 0.000847923 -0.000659529 -0.000990198 23 1 -0.000239085 0.000642510 -0.000014687 ------------------------------------------------------------------- Cartesian Forces: Max 0.004949903 RMS 0.001631849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003993186 RMS 0.000643234 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 Update second derivatives using D2CorX and points 8 9 10 DE= -5.88D-04 DEPred=-8.32D-04 R= 7.07D-01 SS= 1.41D+00 RLast= 2.49D-01 DXNew= 3.0908D+00 7.4672D-01 Trust test= 7.07D-01 RLast= 2.49D-01 DXMaxT set to 1.84D+00 ITU= 1 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00436 0.00565 0.00965 0.01181 0.01402 Eigenvalues --- 0.02011 0.02717 0.03050 0.03403 0.03498 Eigenvalues --- 0.03868 0.04242 0.04652 0.04794 0.04977 Eigenvalues --- 0.05052 0.05190 0.05571 0.05827 0.05860 Eigenvalues --- 0.06591 0.06845 0.07379 0.07855 0.07948 Eigenvalues --- 0.08251 0.08689 0.09126 0.09473 0.10649 Eigenvalues --- 0.12341 0.13339 0.15936 0.15957 0.17105 Eigenvalues --- 0.17781 0.19486 0.22924 0.23522 0.24762 Eigenvalues --- 0.26879 0.30626 0.30753 0.32268 0.35169 Eigenvalues --- 0.35548 0.36806 0.36998 0.37192 0.37222 Eigenvalues --- 0.37229 0.37230 0.37234 0.37429 0.37591 Eigenvalues --- 0.38484 0.40982 0.44952 0.52447 0.59496 Eigenvalues --- 0.74318 0.83173 0.91605 RFO step: Lambda=-6.76928561D-04 EMin= 4.36104891D-03 Quartic linear search produced a step of -0.19204. Iteration 1 RMS(Cart)= 0.01418947 RMS(Int)= 0.00038116 Iteration 2 RMS(Cart)= 0.00036144 RMS(Int)= 0.00018916 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00018916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63748 0.00181 0.00244 -0.00539 -0.00279 2.63469 R2 2.85345 -0.00016 0.00126 -0.00387 -0.00242 2.85103 R3 2.30667 -0.00111 0.00025 -0.00091 -0.00066 2.30601 R4 2.64334 -0.00045 0.00072 -0.00342 -0.00277 2.64057 R5 2.85346 0.00059 0.00110 -0.00389 -0.00299 2.85047 R6 2.30450 0.00068 0.00114 -0.00377 -0.00263 2.30187 R7 2.94251 -0.00399 -0.00596 -0.00087 -0.00682 2.93569 R8 2.12289 -0.00145 0.00007 -0.00315 -0.00308 2.11982 R9 2.89770 0.00010 -0.00004 0.00068 0.00059 2.89829 R10 2.12003 -0.00038 0.00026 -0.00170 -0.00144 2.11859 R11 2.89848 -0.00018 0.00109 -0.00444 -0.00328 2.89521 R12 2.91294 -0.00337 -0.00003 -0.00950 -0.00952 2.90342 R13 2.88227 -0.00061 -0.00031 0.00150 0.00119 2.88346 R14 2.11501 0.00088 -0.00032 0.00333 0.00301 2.11801 R15 2.11664 -0.00093 0.00021 -0.00105 -0.00084 2.11579 R16 2.11085 0.00047 0.00024 0.00151 0.00175 2.11260 R17 2.84266 -0.00034 0.00087 -0.00115 -0.00027 2.84239 R18 2.90525 -0.00133 0.00297 -0.00137 0.00159 2.90684 R19 2.11383 -0.00039 -0.00001 -0.00163 -0.00164 2.11219 R20 2.84594 -0.00170 0.00089 -0.00310 -0.00226 2.84368 R21 2.11796 -0.00015 0.00026 -0.00053 -0.00027 2.11769 R22 2.11475 -0.00005 -0.00011 0.00083 0.00072 2.11547 R23 2.06569 -0.00008 0.00080 -0.00342 -0.00262 2.06307 R24 2.54112 -0.00169 0.00055 -0.00504 -0.00453 2.53659 R25 2.06540 0.00017 0.00008 -0.00039 -0.00031 2.06509 A1 1.93795 0.00036 -0.00004 0.00036 -0.00012 1.93783 A2 2.01893 0.00002 -0.00111 0.00681 0.00423 2.02316 A3 2.32573 -0.00033 0.00099 -0.00468 -0.00513 2.32060 A4 1.91837 -0.00174 -0.00250 0.00063 -0.00122 1.91715 A5 1.93734 0.00052 -0.00006 0.00101 0.00083 1.93817 A6 2.02055 -0.00070 -0.00046 -0.00343 -0.00415 2.01640 A7 2.32529 0.00019 0.00052 0.00236 0.00261 2.32790 A8 1.81416 0.00051 0.00107 -0.00103 0.00009 1.81425 A9 1.89793 -0.00006 -0.00154 0.00348 0.00190 1.89983 A10 1.98116 -0.00042 0.00226 -0.00981 -0.00765 1.97351 A11 1.93022 0.00018 -0.00304 0.01568 0.01260 1.94282 A12 1.91523 -0.00019 0.00059 0.00036 0.00100 1.91623 A13 1.92263 0.00003 0.00048 -0.00743 -0.00695 1.91568 A14 1.81603 0.00035 0.00044 0.00013 0.00076 1.81679 A15 1.89742 0.00050 -0.00022 0.00227 0.00199 1.89941 A16 1.98911 -0.00119 0.00112 -0.01684 -0.01582 1.97329 A17 1.93929 -0.00041 -0.00441 0.01372 0.00928 1.94857 A18 1.90911 0.00049 0.00083 -0.00135 -0.00066 1.90845 A19 1.91159 0.00023 0.00188 0.00263 0.00453 1.91612 A20 1.92437 -0.00012 0.00014 -0.00226 -0.00214 1.92223 A21 1.89757 0.00052 0.00038 0.01321 0.01359 1.91116 A22 1.90504 -0.00025 -0.00058 -0.00245 -0.00303 1.90201 A23 1.92930 -0.00024 -0.00006 -0.00274 -0.00280 1.92650 A24 1.92680 0.00011 0.00010 -0.00357 -0.00350 1.92330 A25 1.87987 -0.00001 0.00001 -0.00192 -0.00192 1.87795 A26 1.89685 0.00013 -0.00020 0.00368 0.00350 1.90035 A27 1.93070 0.00010 0.00045 -0.00518 -0.00477 1.92593 A28 1.86141 -0.00050 0.00042 -0.00582 -0.00539 1.85602 A29 1.93465 -0.00038 -0.00047 0.00056 0.00010 1.93475 A30 1.87179 0.00065 0.00002 0.00813 0.00816 1.87995 A31 1.96526 0.00002 -0.00021 -0.00104 -0.00130 1.96395 A32 1.89264 -0.00006 -0.00048 0.00676 0.00624 1.89887 A33 1.92510 0.00008 -0.00012 0.00131 0.00117 1.92627 A34 1.86985 -0.00013 0.00134 -0.01401 -0.01267 1.85717 A35 1.93665 0.00008 0.00042 0.00254 0.00296 1.93960 A36 1.87013 0.00023 -0.00050 0.00341 0.00296 1.87309 A37 1.96641 -0.00021 -0.00064 -0.00020 -0.00089 1.96552 A38 1.91937 -0.00024 -0.00102 0.00117 0.00012 1.91950 A39 1.92830 -0.00008 0.00101 -0.00182 -0.00081 1.92749 A40 1.92715 0.00009 -0.00069 -0.00140 -0.00207 1.92508 A41 1.90738 0.00019 -0.00016 0.00150 0.00136 1.90874 A42 1.90231 0.00008 0.00092 0.00270 0.00362 1.90593 A43 1.87864 -0.00004 -0.00003 -0.00213 -0.00217 1.87647 A44 2.08729 -0.00003 0.00040 -0.00260 -0.00224 2.08505 A45 1.99393 0.00018 -0.00062 0.00240 0.00174 1.99567 A46 2.20146 -0.00014 0.00015 0.00077 0.00088 2.20234 A47 1.99636 -0.00043 -0.00053 -0.00180 -0.00230 1.99406 A48 2.08532 0.00047 0.00053 0.00084 0.00133 2.08664 A49 2.20151 -0.00004 0.00000 0.00094 0.00089 2.20240 D1 -0.01971 -0.00076 -0.01507 0.00457 -0.01058 -0.03029 D2 3.09034 0.00078 0.00043 0.07279 0.07367 -3.11918 D3 -0.00638 0.00075 0.00947 0.01146 0.02091 0.01454 D4 -2.07422 0.00081 0.01443 -0.00552 0.00883 -2.06538 D5 2.07155 0.00095 0.01138 0.00093 0.01229 2.08385 D6 -3.10893 -0.00116 -0.00980 -0.07327 -0.08291 3.09134 D7 1.10641 -0.00111 -0.00485 -0.09025 -0.09499 1.01142 D8 -1.03101 -0.00096 -0.00790 -0.08381 -0.09153 -1.12254 D9 0.03906 0.00041 0.01453 -0.01972 -0.00508 0.03398 D10 -3.10395 0.00017 0.01480 -0.05363 -0.03860 3.14064 D11 -0.04113 0.00001 -0.00828 0.02585 0.01760 -0.02352 D12 2.01552 0.00044 -0.01193 0.04498 0.03308 2.04860 D13 -2.12108 0.00014 -0.01090 0.03124 0.02034 -2.10073 D14 3.10222 0.00031 -0.00860 0.06776 0.05922 -3.12175 D15 -1.12432 0.00074 -0.01226 0.08689 0.07470 -1.04963 D16 1.02227 0.00044 -0.01123 0.07315 0.06196 1.08423 D17 0.02735 -0.00046 -0.00071 -0.02148 -0.02216 0.00519 D18 2.06624 0.00013 -0.00278 -0.01221 -0.01492 2.05131 D19 -2.10436 0.00049 -0.00272 -0.00100 -0.00365 -2.10801 D20 -2.00683 -0.00074 0.00191 -0.03227 -0.03038 -2.03721 D21 0.03206 -0.00015 -0.00017 -0.02301 -0.02314 0.00891 D22 2.14464 0.00020 -0.00010 -0.01179 -0.01187 2.13278 D23 2.15177 -0.00077 0.00290 -0.03346 -0.03061 2.12116 D24 -2.09253 -0.00017 0.00083 -0.02420 -0.02338 -2.11591 D25 0.02006 0.00018 0.00089 -0.01298 -0.01210 0.00796 D26 0.96317 0.00032 0.00232 0.00780 0.01014 0.97331 D27 -1.16084 0.00021 0.00218 -0.00049 0.00171 -1.15913 D28 2.97633 0.00049 0.00218 0.00793 0.01013 2.98646 D29 -1.05795 0.00007 -0.00082 0.01481 0.01401 -1.04395 D30 3.10123 -0.00004 -0.00095 0.00653 0.00558 3.10680 D31 0.95521 0.00024 -0.00095 0.01495 0.01400 0.96921 D32 3.09612 -0.00004 0.00228 -0.00016 0.00216 3.09828 D33 0.97211 -0.00015 0.00215 -0.00844 -0.00627 0.96584 D34 -1.17390 0.00013 0.00215 -0.00002 0.00215 -1.17175 D35 -0.99783 0.00022 -0.00200 0.02148 0.01933 -0.97850 D36 1.12994 -0.00010 -0.00243 0.02129 0.01871 1.14865 D37 -3.01067 -0.00033 -0.00214 0.01320 0.01090 -2.99976 D38 1.02641 0.00027 -0.00020 0.01051 0.01037 1.03678 D39 -3.12901 -0.00006 -0.00062 0.01032 0.00975 -3.11926 D40 -0.98642 -0.00029 -0.00034 0.00223 0.00194 -0.98449 D41 -3.12746 0.00023 -0.00394 0.02829 0.02437 -3.10309 D42 -0.99969 -0.00010 -0.00436 0.02811 0.02376 -0.97594 D43 1.14289 -0.00033 -0.00408 0.02002 0.01594 1.15883 D44 -1.05258 0.00001 0.00060 -0.00316 -0.00260 -1.05519 D45 3.10524 0.00005 0.00047 0.00052 0.00096 3.10621 D46 0.95351 -0.00017 0.00100 -0.00391 -0.00290 0.95061 D47 1.06507 -0.00003 0.00086 0.00048 0.00131 1.06638 D48 -1.06029 0.00001 0.00073 0.00416 0.00488 -1.05541 D49 3.07116 -0.00021 0.00126 -0.00026 0.00102 3.07218 D50 3.11126 0.00011 0.00077 0.00427 0.00500 3.11626 D51 0.98590 0.00014 0.00063 0.00795 0.00857 0.99447 D52 -1.16583 -0.00007 0.00116 0.00353 0.00471 -1.16112 D53 0.00913 0.00020 0.00016 0.00165 0.00178 0.01091 D54 2.11612 0.00023 -0.00005 0.00311 0.00304 2.11916 D55 -2.09082 0.00019 0.00011 -0.00157 -0.00147 -2.09229 D56 -2.08953 -0.00021 -0.00037 -0.01159 -0.01197 -2.10150 D57 0.01747 -0.00018 -0.00058 -0.01013 -0.01072 0.00675 D58 2.09371 -0.00023 -0.00043 -0.01481 -0.01523 2.07849 D59 2.11548 -0.00011 -0.00041 -0.00520 -0.00563 2.10986 D60 -2.06071 -0.00008 -0.00062 -0.00374 -0.00437 -2.06508 D61 0.01553 -0.00013 -0.00046 -0.00842 -0.00888 0.00665 D62 1.02896 0.00001 -0.00095 0.00745 0.00649 1.03544 D63 -2.11403 -0.00010 0.00085 -0.00594 -0.00508 -2.11911 D64 -1.00068 -0.00021 -0.00094 0.00211 0.00116 -0.99952 D65 2.13952 -0.00032 0.00087 -0.01128 -0.01041 2.12911 D66 -3.13344 -0.00018 -0.00024 -0.00352 -0.00378 -3.13722 D67 0.00676 -0.00030 0.00157 -0.01692 -0.01535 -0.00859 D68 1.04370 -0.00019 -0.00021 -0.00740 -0.00762 1.03608 D69 -1.07585 -0.00006 -0.00071 -0.00685 -0.00757 -1.08341 D70 -3.12458 -0.00016 -0.00111 -0.00668 -0.00781 -3.13238 D71 -3.12257 -0.00007 -0.00041 0.00021 -0.00020 -3.12277 D72 1.04106 0.00005 -0.00091 0.00076 -0.00014 1.04092 D73 -1.00767 -0.00005 -0.00131 0.00093 -0.00038 -1.00805 D74 -0.96927 -0.00013 -0.00128 0.00381 0.00253 -0.96674 D75 -3.08882 0.00000 -0.00178 0.00436 0.00258 -3.08624 D76 1.14563 -0.00010 -0.00218 0.00453 0.00234 1.14797 D77 2.15777 -0.00039 0.00319 -0.02591 -0.02266 2.13511 D78 -1.01601 -0.00021 0.00140 -0.00791 -0.00645 -1.02246 D79 -2.09729 -0.00041 0.00306 -0.02334 -0.02027 -2.11756 D80 1.01212 -0.00023 0.00127 -0.00534 -0.00407 1.00805 D81 0.03755 -0.00028 0.00284 -0.01792 -0.01507 0.02248 D82 -3.13622 -0.00010 0.00104 0.00008 0.00113 -3.13509 D83 -0.00228 -0.00004 -0.00046 -0.00068 -0.00112 -0.00340 D84 3.14081 0.00008 -0.00240 0.01375 0.01134 -3.13103 D85 3.10466 0.00016 -0.00238 0.01863 0.01629 3.12095 D86 -0.03543 0.00028 -0.00433 0.03306 0.02876 -0.00668 Item Value Threshold Converged? Maximum Force 0.003993 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.097276 0.001800 NO RMS Displacement 0.014183 0.001200 NO Predicted change in Energy=-3.979501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387789 -0.034496 0.932023 2 8 0 -0.773005 -0.429165 -0.348479 3 6 0 -0.126854 0.360903 -1.302842 4 6 0 0.807975 1.346550 -0.647187 5 6 0 0.626437 1.080846 0.872619 6 1 0 1.857100 1.125803 -0.977263 7 1 0 1.579128 0.729248 1.347635 8 8 0 -0.389582 0.101995 -2.463745 9 8 0 -0.870626 -0.671227 1.854273 10 6 0 -1.185616 2.796829 0.929688 11 6 0 0.147809 2.364412 1.558647 12 6 0 0.460975 2.806456 -0.964243 13 6 0 -1.000173 3.067566 -0.560465 14 1 0 -1.951762 1.994275 1.088205 15 1 0 -1.550185 3.719962 1.447846 16 1 0 -1.676034 2.409017 -1.164900 17 1 0 -1.263697 4.129316 -0.798022 18 1 0 0.622982 3.017888 -2.049764 19 1 0 0.033764 2.198162 2.658257 20 6 0 1.329940 3.652936 -0.073835 21 1 0 2.002616 4.387395 -0.520990 22 6 0 1.168903 3.421426 1.238510 23 1 0 1.691671 3.929969 2.052336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394217 0.000000 3 C 2.284524 1.397328 0.000000 4 C 2.414755 2.396223 1.508406 0.000000 5 C 1.508699 2.393669 2.412135 1.553500 0.000000 6 H 3.167206 3.119414 2.151081 1.121759 2.222299 7 H 2.150535 3.122699 3.173497 2.225995 1.121107 8 O 3.398511 2.214384 1.218095 2.506580 3.622398 9 O 1.220288 2.218161 3.403801 3.625800 2.504917 10 C 2.941587 3.494424 3.469713 2.926474 2.496275 11 C 2.536588 3.505580 3.503941 2.517452 1.532077 12 C 3.519550 3.517259 2.537897 1.533708 2.525701 13 C 3.496473 3.510508 2.939359 2.497762 2.940517 14 H 2.566381 3.053946 3.422762 3.323745 2.743709 15 H 3.963986 4.587596 4.568964 3.947551 3.468933 16 H 3.468056 3.088249 2.571723 2.750847 3.349162 17 H 4.593213 4.606801 3.968400 3.472515 3.956869 18 H 4.385175 4.089660 2.860020 2.189707 3.506061 19 H 2.853480 4.073595 4.369396 3.500086 2.188186 20 C 4.190406 4.600147 3.803970 2.433228 2.829547 21 H 5.232438 5.561751 4.621534 3.269531 3.843082 22 C 3.802712 4.595279 4.183809 2.826877 2.430321 23 H 4.614784 5.553429 5.225177 3.839582 3.262507 6 7 8 9 10 6 H 0.000000 7 H 2.374800 0.000000 8 O 2.881908 4.335422 0.000000 9 O 4.322893 2.866934 4.412999 0.000000 10 C 3.960670 3.477554 4.405814 3.602984 0.000000 11 C 3.299495 2.183337 4.646177 3.215542 1.536423 12 C 2.184932 3.303004 3.207189 4.670276 2.509647 13 C 3.479679 3.970059 3.576298 4.452675 1.525859 14 H 4.419030 3.759625 4.317115 2.976678 1.120804 15 H 4.921422 4.329781 5.453185 4.462009 1.119630 16 H 3.763625 4.441906 2.943519 4.387709 2.185911 17 H 4.335042 4.924019 4.445000 5.498581 2.183255 18 H 2.500657 4.206472 3.114337 5.575118 3.492425 19 H 4.206127 2.502715 5.550499 3.114114 2.198463 20 C 2.735046 3.260464 4.612766 5.220966 2.840423 21 H 3.296565 4.129545 5.278405 6.283873 3.846972 22 C 3.263916 2.725439 5.210969 4.613963 2.455453 23 H 4.131486 3.279311 6.275347 5.270256 3.289851 11 12 13 14 15 11 C 0.000000 12 C 2.580397 0.000000 13 C 2.510562 1.538235 0.000000 14 H 2.183235 3.270089 2.185312 0.000000 15 H 2.175540 3.270692 2.182074 1.807928 0.000000 16 H 3.278124 2.182894 1.120632 2.307492 2.925893 17 H 3.265137 2.179927 1.119461 2.930817 2.300775 18 H 3.697763 1.117724 2.203432 4.186161 4.177181 19 H 1.117939 3.697977 3.490710 2.539477 2.507960 20 C 2.392222 1.504810 2.451304 3.856302 3.258086 21 H 3.443495 2.252221 3.280282 4.894246 4.116330 22 C 1.504128 2.394049 2.840144 3.434807 2.743425 23 H 2.253488 3.446250 3.849219 4.236869 3.304412 16 17 18 19 20 16 H 0.000000 17 H 1.806668 0.000000 18 H 2.537555 2.522239 0.000000 19 H 4.193375 4.166368 4.815038 0.000000 20 C 3.431273 2.734655 2.192572 3.355707 0.000000 21 H 4.226235 3.288184 2.473073 4.333212 1.091728 22 C 3.859406 3.250556 3.357621 2.191026 1.342304 23 H 4.899523 4.110776 4.336036 2.472842 2.174442 21 22 23 21 H 0.000000 22 C 2.173480 0.000000 23 H 2.632096 1.092801 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 1.418949 1.133862 -0.179549 2 8 0 2.139704 -0.016166 0.139492 3 6 0 1.394578 -1.150492 -0.193103 4 6 0 0.081090 -0.768644 -0.828894 5 6 0 0.095814 0.784723 -0.814834 6 1 0 0.056609 -1.166716 -1.877360 7 1 0 0.069889 1.207918 -1.852676 8 8 0 1.930659 -2.218539 0.042795 9 8 0 1.979981 2.194184 0.044200 10 6 0 -1.021421 0.749198 1.417186 11 6 0 -1.107126 1.296482 -0.015898 12 6 0 -1.135799 -1.283527 -0.050218 13 6 0 -1.047563 -0.776332 1.399311 14 1 0 -0.080954 1.117795 1.902840 15 1 0 -1.885525 1.143690 2.009867 16 1 0 -0.124246 -1.189196 1.881851 17 1 0 -1.928128 -1.156450 1.976639 18 1 0 -1.175770 -2.400003 -0.084726 19 1 0 -1.125791 2.414264 -0.014561 20 6 0 -2.344047 -0.641579 -0.676710 21 1 0 -3.139824 -1.272141 -1.077958 22 6 0 -2.328179 0.700541 -0.661099 23 1 0 -3.106798 1.359629 -1.052975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960824 0.9036742 0.6751170 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 475.4746346152 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) = -0.159705092693 A.U. after 13 cycles Convg = 0.3100D-08 -V/T = 0.9966 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 0.003377048 -0.003132329 0.002760658 2 8 -0.003949784 -0.001935427 -0.001372583 3 6 0.002183668 -0.001174492 0.001487984 4 6 0.000540320 -0.000835336 0.001976046 5 6 0.000076401 0.000962026 -0.002579985 6 1 -0.000360873 0.000108281 0.000430315 7 1 0.000132854 0.000110025 -0.000673962 8 8 -0.001330138 -0.000112762 -0.004273060 9 8 -0.001536164 0.000881548 -0.000136774 10 6 0.000952710 0.000577915 -0.000112560 11 6 -0.000683962 0.001672359 0.000976957 12 6 -0.001412236 0.001641141 0.001827918 13 6 0.001659102 -0.000744744 -0.000325623 14 1 0.000429152 0.000000249 0.000121851 15 1 0.000068401 -0.000287589 0.000014679 16 1 0.000247289 -0.000088280 0.000041482 17 1 0.000461781 -0.000258084 -0.000038816 18 1 -0.000448758 0.000155788 -0.000112071 19 1 -0.000278906 0.000061969 0.000319130 20 6 -0.000340767 0.000748298 -0.002201616 21 1 0.000944062 0.000620568 -0.000290669 22 6 -0.000946889 0.000788616 0.002014132 23 1 0.000215689 0.000240258 0.000146566 ------------------------------------------------------------------- Cartesian Forces: Max 0.004273060 RMS 0.001348540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004383295 RMS 0.000775684 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 9 10 11 DE= -1.16D-04 DEPred=-3.98D-04 R= 2.91D-01 Trust test= 2.91D-01 RLast= 2.43D-01 DXMaxT set to 1.84D+00 ITU= 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00430 0.00512 0.00942 0.01188 0.02007 Eigenvalues --- 0.02262 0.02692 0.02972 0.03405 0.03485 Eigenvalues --- 0.03874 0.04296 0.04663 0.04806 0.04962 Eigenvalues --- 0.05024 0.05193 0.05475 0.05876 0.05897 Eigenvalues --- 0.06617 0.06885 0.07453 0.07838 0.07948 Eigenvalues --- 0.08240 0.08921 0.09119 0.09646 0.11011 Eigenvalues --- 0.12305 0.13352 0.15945 0.15955 0.17047 Eigenvalues --- 0.17755 0.19476 0.23201 0.23605 0.24759 Eigenvalues --- 0.26896 0.30638 0.32115 0.32215 0.34681 Eigenvalues --- 0.35488 0.36807 0.36997 0.37188 0.37228 Eigenvalues --- 0.37229 0.37233 0.37236 0.37436 0.37910 Eigenvalues --- 0.38597 0.40527 0.46650 0.52554 0.59276 Eigenvalues --- 0.74758 0.85829 0.92161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.63688951D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58920 0.41080 Iteration 1 RMS(Cart)= 0.00658191 RMS(Int)= 0.00010605 Iteration 2 RMS(Cart)= 0.00007635 RMS(Int)= 0.00005489 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005489 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63469 0.00313 0.00115 0.00708 0.00818 2.64287 R2 2.85103 0.00259 0.00100 0.00213 0.00307 2.85410 R3 2.30601 0.00004 0.00027 -0.00197 -0.00169 2.30432 R4 2.64057 0.00212 0.00114 0.00024 0.00140 2.64196 R5 2.85047 0.00280 0.00123 0.00315 0.00444 2.85492 R6 2.30187 0.00438 0.00108 0.00170 0.00279 2.30465 R7 2.93569 -0.00118 0.00280 -0.01508 -0.01231 2.92338 R8 2.11982 -0.00049 0.00126 -0.00260 -0.00133 2.11848 R9 2.89829 0.00218 -0.00024 0.00313 0.00288 2.90117 R10 2.11859 -0.00021 0.00059 -0.00118 -0.00059 2.11799 R11 2.89521 0.00299 0.00135 0.00494 0.00626 2.90146 R12 2.90342 -0.00145 0.00391 -0.00549 -0.00157 2.90185 R13 2.88346 -0.00026 -0.00049 -0.00118 -0.00166 2.88180 R14 2.11801 -0.00028 -0.00124 0.00144 0.00020 2.11821 R15 2.11579 -0.00025 0.00035 -0.00131 -0.00097 2.11483 R16 2.11260 0.00033 -0.00072 0.00115 0.00043 2.11303 R17 2.84239 0.00049 0.00011 0.00031 0.00042 2.84281 R18 2.90684 -0.00243 -0.00065 -0.00971 -0.01035 2.89649 R19 2.11219 0.00007 0.00067 -0.00001 0.00067 2.11286 R20 2.84368 0.00032 0.00093 -0.00119 -0.00024 2.84344 R21 2.11769 -0.00012 0.00011 -0.00045 -0.00034 2.11735 R22 2.11547 -0.00035 -0.00030 -0.00018 -0.00047 2.11500 R23 2.06307 0.00112 0.00108 0.00067 0.00175 2.06481 R24 2.53659 0.00171 0.00186 0.00019 0.00209 2.53867 R25 2.06509 0.00032 0.00013 0.00076 0.00088 2.06598 A1 1.93783 0.00046 0.00005 0.00175 0.00175 1.93958 A2 2.02316 -0.00073 -0.00174 -0.00051 -0.00190 2.02127 A3 2.32060 0.00033 0.00211 -0.00078 0.00168 2.32228 A4 1.91715 -0.00143 0.00050 -0.00575 -0.00554 1.91160 A5 1.93817 0.00027 -0.00034 0.00125 0.00078 1.93895 A6 2.01640 0.00028 0.00170 0.00020 0.00192 2.01832 A7 2.32790 -0.00053 -0.00107 -0.00099 -0.00205 2.32585 A8 1.81425 0.00063 -0.00004 0.00351 0.00343 1.81768 A9 1.89983 -0.00017 -0.00078 0.00061 -0.00015 1.89969 A10 1.97351 -0.00016 0.00314 -0.00262 0.00058 1.97409 A11 1.94282 -0.00010 -0.00518 0.00521 0.00001 1.94283 A12 1.91623 -0.00025 -0.00041 -0.00184 -0.00225 1.91399 A13 1.91568 0.00006 0.00286 -0.00425 -0.00139 1.91429 A14 1.81679 0.00009 -0.00031 0.00053 0.00014 1.81693 A15 1.89941 -0.00009 -0.00082 0.00324 0.00245 1.90186 A16 1.97329 0.00018 0.00650 -0.00576 0.00081 1.97410 A17 1.94857 -0.00024 -0.00381 0.00114 -0.00267 1.94590 A18 1.90845 0.00005 0.00027 0.00252 0.00283 1.91128 A19 1.91612 0.00001 -0.00186 -0.00156 -0.00341 1.91270 A20 1.92223 0.00008 0.00088 -0.00218 -0.00130 1.92093 A21 1.91116 -0.00023 -0.00558 0.00265 -0.00293 1.90822 A22 1.90201 -0.00008 0.00124 0.00088 0.00213 1.90414 A23 1.92650 0.00002 0.00115 -0.00062 0.00053 1.92703 A24 1.92330 0.00018 0.00144 -0.00030 0.00115 1.92444 A25 1.87795 0.00003 0.00079 -0.00033 0.00047 1.87842 A26 1.90035 -0.00083 -0.00144 -0.00197 -0.00341 1.89694 A27 1.92593 0.00018 0.00196 -0.00083 0.00114 1.92707 A28 1.85602 0.00098 0.00222 0.00217 0.00438 1.86040 A29 1.93475 0.00028 -0.00004 0.00001 -0.00003 1.93472 A30 1.87995 -0.00036 -0.00335 0.00052 -0.00284 1.87711 A31 1.96395 -0.00027 0.00054 0.00011 0.00067 1.96463 A32 1.89887 -0.00054 -0.00256 0.00102 -0.00154 1.89733 A33 1.92627 -0.00022 -0.00048 -0.00104 -0.00151 1.92477 A34 1.85717 0.00127 0.00521 0.00058 0.00578 1.86295 A35 1.93960 0.00011 -0.00121 -0.00121 -0.00243 1.93718 A36 1.87309 -0.00016 -0.00122 0.00289 0.00165 1.87475 A37 1.96552 -0.00042 0.00036 -0.00198 -0.00160 1.96393 A38 1.91950 0.00051 -0.00005 0.00065 0.00061 1.92011 A39 1.92749 -0.00002 0.00033 -0.00145 -0.00112 1.92637 A40 1.92508 -0.00006 0.00085 0.00040 0.00125 1.92632 A41 1.90874 -0.00029 -0.00056 0.00160 0.00103 1.90977 A42 1.90593 -0.00035 -0.00149 -0.00172 -0.00321 1.90272 A43 1.87647 0.00019 0.00089 0.00052 0.00142 1.87789 A44 2.08505 0.00042 0.00092 0.00156 0.00250 2.08754 A45 1.99567 -0.00043 -0.00071 -0.00170 -0.00239 1.99328 A46 2.20234 0.00002 -0.00036 0.00026 -0.00009 2.20226 A47 1.99406 -0.00035 0.00095 -0.00233 -0.00140 1.99266 A48 2.08664 0.00032 -0.00054 0.00195 0.00142 2.08806 A49 2.20240 0.00003 -0.00037 0.00036 0.00001 2.20241 D1 -0.03029 0.00078 0.00435 0.03174 0.03607 0.00578 D2 -3.11918 -0.00033 -0.03026 0.02403 -0.00639 -3.12557 D3 0.01454 -0.00060 -0.00859 -0.01298 -0.02163 -0.00710 D4 -2.06538 -0.00032 -0.00363 -0.01613 -0.01978 -2.08516 D5 2.08385 -0.00039 -0.00505 -0.01260 -0.01772 2.06613 D6 3.09134 0.00072 0.03406 -0.00346 0.03054 3.12188 D7 1.01142 0.00100 0.03902 -0.00662 0.03239 1.04381 D8 -1.12254 0.00093 0.03760 -0.00309 0.03445 -1.08809 D9 0.03398 -0.00063 0.00209 -0.03800 -0.03586 -0.00188 D10 3.14064 -0.00007 0.01586 -0.02684 -0.01088 3.12976 D11 -0.02352 0.00019 -0.00723 0.02813 0.02098 -0.00254 D12 2.04860 0.00033 -0.01359 0.03628 0.02273 2.07133 D13 -2.10073 0.00018 -0.00836 0.02952 0.02124 -2.07949 D14 -3.12175 -0.00053 -0.02433 0.01422 -0.01006 -3.13181 D15 -1.04963 -0.00039 -0.03068 0.02237 -0.00831 -1.05794 D16 1.08423 -0.00054 -0.02545 0.01562 -0.00980 1.07442 D17 0.00519 0.00023 0.00910 -0.00877 0.00035 0.00553 D18 2.05131 0.00005 0.00613 -0.00408 0.00202 2.05333 D19 -2.10801 -0.00006 0.00150 -0.00358 -0.00211 -2.11013 D20 -2.03721 0.00012 0.01248 -0.01396 -0.00143 -2.03864 D21 0.00891 -0.00006 0.00951 -0.00926 0.00024 0.00915 D22 2.13278 -0.00017 0.00487 -0.00876 -0.00389 2.12888 D23 2.12116 0.00027 0.01258 -0.01079 0.00184 2.12300 D24 -2.11591 0.00009 0.00960 -0.00610 0.00351 -2.11240 D25 0.00796 -0.00002 0.00497 -0.00560 -0.00062 0.00734 D26 0.97331 0.00028 -0.00416 0.00380 -0.00038 0.97292 D27 -1.15913 0.00064 -0.00070 0.00530 0.00458 -1.15455 D28 2.98646 0.00048 -0.00416 0.00795 0.00378 2.99024 D29 -1.04395 -0.00025 -0.00575 0.00221 -0.00355 -1.04749 D30 3.10680 0.00012 -0.00229 0.00371 0.00142 3.10822 D31 0.96921 -0.00005 -0.00575 0.00636 0.00061 0.96982 D32 3.09828 -0.00001 -0.00089 -0.00029 -0.00118 3.09710 D33 0.96584 0.00036 0.00257 0.00121 0.00378 0.96963 D34 -1.17175 0.00019 -0.00088 0.00386 0.00298 -1.16878 D35 -0.97850 -0.00026 -0.00794 0.00543 -0.00246 -0.98096 D36 1.14865 -0.00034 -0.00769 0.00364 -0.00399 1.14466 D37 -2.99976 0.00005 -0.00448 0.00466 0.00025 -2.99951 D38 1.03678 -0.00001 -0.00426 0.00428 0.00000 1.03678 D39 -3.11926 -0.00009 -0.00401 0.00249 -0.00153 -3.12078 D40 -0.98449 0.00030 -0.00080 0.00351 0.00271 -0.98177 D41 -3.10309 -0.00027 -0.01001 0.00634 -0.00369 -3.10678 D42 -0.97594 -0.00035 -0.00976 0.00455 -0.00522 -0.98116 D43 1.15883 0.00003 -0.00655 0.00557 -0.00098 1.15785 D44 -1.05519 -0.00006 0.00107 0.00253 0.00361 -1.05157 D45 3.10621 0.00009 -0.00040 0.00484 0.00445 3.11066 D46 0.95061 0.00049 0.00119 0.00435 0.00553 0.95614 D47 1.06638 -0.00014 -0.00054 0.00207 0.00155 1.06793 D48 -1.05541 0.00001 -0.00200 0.00439 0.00239 -1.05302 D49 3.07218 0.00041 -0.00042 0.00389 0.00347 3.07564 D50 3.11626 -0.00028 -0.00206 0.00370 0.00166 3.11792 D51 0.99447 -0.00013 -0.00352 0.00602 0.00250 0.99697 D52 -1.16112 0.00027 -0.00193 0.00552 0.00358 -1.15755 D53 0.01091 -0.00009 -0.00073 -0.00300 -0.00373 0.00718 D54 2.11916 -0.00013 -0.00125 -0.00152 -0.00277 2.11640 D55 -2.09229 0.00006 0.00060 -0.00153 -0.00093 -2.09322 D56 -2.10150 0.00014 0.00492 -0.00448 0.00044 -2.10106 D57 0.00675 0.00010 0.00440 -0.00300 0.00140 0.00816 D58 2.07849 0.00029 0.00625 -0.00301 0.00324 2.08172 D59 2.10986 -0.00002 0.00231 -0.00350 -0.00119 2.10867 D60 -2.06508 -0.00006 0.00180 -0.00202 -0.00022 -2.06530 D61 0.00665 0.00013 0.00365 -0.00203 0.00161 0.00827 D62 1.03544 -0.00071 -0.00266 -0.00420 -0.00687 1.02858 D63 -2.11911 -0.00051 0.00209 -0.00640 -0.00433 -2.12343 D64 -0.99952 -0.00007 -0.00047 -0.00327 -0.00374 -1.00326 D65 2.12911 0.00012 0.00428 -0.00548 -0.00120 2.12792 D66 -3.13722 0.00000 0.00155 -0.00372 -0.00216 -3.13938 D67 -0.00859 0.00019 0.00630 -0.00593 0.00038 -0.00821 D68 1.03608 0.00067 0.00313 0.00326 0.00639 1.04247 D69 -1.08341 0.00056 0.00311 0.00362 0.00672 -1.07669 D70 -3.13238 0.00070 0.00321 0.00307 0.00627 -3.12612 D71 -3.12277 0.00010 0.00008 0.00187 0.00195 -3.12082 D72 1.04092 -0.00001 0.00006 0.00223 0.00228 1.04321 D73 -1.00805 0.00013 0.00016 0.00167 0.00183 -1.00622 D74 -0.96674 -0.00046 -0.00104 0.00058 -0.00046 -0.96720 D75 -3.08624 -0.00057 -0.00106 0.00093 -0.00012 -3.08636 D76 1.14797 -0.00043 -0.00096 0.00038 -0.00057 1.14740 D77 2.13511 0.00004 0.00931 -0.01194 -0.00265 2.13246 D78 -1.02246 0.00015 0.00265 -0.00396 -0.00133 -1.02379 D79 -2.11756 -0.00004 0.00833 -0.00908 -0.00076 -2.11833 D80 1.00805 0.00007 0.00167 -0.00111 0.00056 1.00861 D81 0.02248 -0.00028 0.00619 -0.00987 -0.00368 0.01880 D82 -3.13509 -0.00017 -0.00046 -0.00189 -0.00236 -3.13745 D83 -0.00340 0.00007 0.00046 0.00233 0.00278 -0.00062 D84 -3.13103 -0.00014 -0.00466 0.00469 0.00003 -3.13100 D85 3.12095 0.00019 -0.00669 0.01095 0.00423 3.12518 D86 -0.00668 -0.00002 -0.01181 0.01331 0.00149 -0.00519 Item Value Threshold Converged? Maximum Force 0.004383 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.037777 0.001800 NO RMS Displacement 0.006568 0.001200 NO Predicted change in Energy=-2.064884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384116 -0.038630 0.929680 2 8 0 -0.792995 -0.418961 -0.352543 3 6 0 -0.124902 0.356105 -1.305180 4 6 0 0.809089 1.343154 -0.645044 5 6 0 0.629418 1.079451 0.868674 6 1 0 1.858129 1.125349 -0.974943 7 1 0 1.584423 0.731637 1.341086 8 8 0 -0.390480 0.106513 -2.469020 9 8 0 -0.886284 -0.657629 1.852492 10 6 0 -1.181999 2.794417 0.931104 11 6 0 0.151387 2.364459 1.559799 12 6 0 0.461138 2.804971 -0.959630 13 6 0 -0.996034 3.060708 -0.558889 14 1 0 -1.944922 1.989133 1.092056 15 1 0 -1.549331 3.717185 1.446849 16 1 0 -1.669765 2.397860 -1.160666 17 1 0 -1.260195 4.120984 -0.801097 18 1 0 0.620788 3.016222 -2.045899 19 1 0 0.037159 2.196557 2.659372 20 6 0 1.328211 3.657271 -0.073150 21 1 0 2.000310 4.392899 -0.521507 22 6 0 1.167041 3.427288 1.240576 23 1 0 1.687908 3.939123 2.054183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398545 0.000000 3 C 2.284208 1.398068 0.000000 4 C 2.410978 2.399433 1.510756 0.000000 5 C 1.510324 2.399973 2.412026 1.546985 0.000000 6 H 3.163874 3.130613 2.152488 1.121052 2.216024 7 H 2.153535 3.137574 3.172623 2.218063 1.120795 8 O 3.401803 2.217570 1.219570 2.509010 3.623120 9 O 1.219392 2.219875 3.402683 3.621479 2.506531 10 C 2.943259 3.482078 3.473297 2.924866 2.495244 11 C 2.541387 3.506613 3.509690 2.517334 1.535387 12 C 3.517102 3.512142 2.541612 1.535234 2.519610 13 C 3.492302 3.491690 2.937806 2.493167 2.933498 14 H 2.564040 3.035245 3.424324 3.319545 2.739461 15 H 3.966274 4.573571 4.571600 3.946414 3.469708 16 H 3.458167 3.058802 2.564421 2.742807 3.338064 17 H 4.589715 4.585910 3.964506 3.467366 3.950911 18 H 4.381326 4.082490 2.860235 2.190208 3.499413 19 H 2.857511 4.074521 4.373923 3.499048 2.192099 20 C 4.194927 4.603612 3.811448 2.439609 2.832049 21 H 5.237354 5.566426 4.628863 3.276464 3.845892 22 C 3.809899 4.601456 4.193109 2.833251 2.437148 23 H 4.623885 5.562383 5.235420 3.846713 3.271629 6 7 8 9 10 6 H 0.000000 7 H 2.365146 0.000000 8 O 2.885574 4.336810 0.000000 9 O 4.324952 2.880276 4.416469 0.000000 10 C 3.957422 3.475088 4.405925 3.585112 0.000000 11 C 3.297466 2.183468 4.650088 3.208651 1.535591 12 C 2.184708 3.294506 3.207053 4.659740 2.504972 13 C 3.473465 3.961468 3.569673 4.433152 1.524983 14 H 4.413820 3.754941 4.317616 2.950309 1.120910 15 H 4.918686 4.329561 5.451048 4.443329 1.119118 16 H 3.754972 4.429989 2.932342 4.362222 2.184188 17 H 4.327585 4.916143 4.433323 5.478730 2.183212 18 H 2.500671 4.197569 3.109357 5.564702 3.487376 19 H 4.203769 2.505573 5.554419 3.106474 2.197884 20 C 2.739466 3.259607 4.615406 5.218280 2.837992 21 H 3.301924 4.128807 5.280321 6.283003 3.846078 22 C 3.268800 2.729623 5.216754 4.612714 2.452405 23 H 4.137862 3.287428 6.282353 5.272312 3.287556 11 12 13 14 15 11 C 0.000000 12 C 2.576338 0.000000 13 C 2.508022 1.532757 0.000000 14 H 2.180404 3.265597 2.185012 0.000000 15 H 2.176021 3.265771 2.181762 1.807909 0.000000 16 H 3.273934 2.178739 1.120454 2.305976 2.924767 17 H 3.263705 2.172558 1.119210 2.932178 2.302154 18 H 3.694076 1.118077 2.197110 4.181452 4.171338 19 H 1.118168 3.694198 3.488760 2.535379 2.509874 20 C 2.392238 1.504686 2.448253 3.854061 3.254879 21 H 3.444550 2.254444 3.279360 4.893519 4.114725 22 C 1.504348 2.393008 2.837490 3.431423 2.739574 23 H 2.254968 3.445916 3.847506 4.233864 3.301186 16 17 18 19 20 16 H 0.000000 17 H 1.807262 0.000000 18 H 2.532320 2.511599 0.000000 19 H 4.188891 4.166700 4.811658 0.000000 20 C 3.428800 2.728512 2.191605 3.356662 0.000000 21 H 4.225891 3.283747 2.474286 4.335421 1.092652 22 C 3.856574 3.246708 3.356827 2.191875 1.343408 23 H 4.897420 4.108163 4.336031 2.475432 2.175860 21 22 23 21 H 0.000000 22 C 2.175242 0.000000 23 H 2.633949 1.093267 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 1.416152 1.139279 -0.195881 2 8 0 2.137851 -0.007378 0.150899 3 6 0 1.404874 -1.144896 -0.200369 4 6 0 0.084843 -0.767822 -0.831017 5 6 0 0.090210 0.779133 -0.822977 6 1 0 0.055376 -1.169807 -1.877104 7 1 0 0.054084 1.195297 -1.863017 8 8 0 1.940170 -2.213457 0.042500 9 8 0 1.961234 2.202960 0.045747 10 6 0 -1.017902 0.750491 1.412533 11 6 0 -1.114626 1.291893 -0.021192 12 6 0 -1.128108 -1.284306 -0.044291 13 6 0 -1.032084 -0.774356 1.397955 14 1 0 -0.076226 1.128124 1.889061 15 1 0 -1.880035 1.140404 2.010130 16 1 0 -0.101711 -1.177666 1.874573 17 1 0 -1.905788 -1.161416 1.980584 18 1 0 -1.161355 -2.401527 -0.072724 19 1 0 -1.137565 2.409823 -0.023779 20 6 0 -2.346455 -0.655418 -0.664139 21 1 0 -3.141242 -1.292792 -1.059052 22 6 0 -2.339257 0.687920 -0.652508 23 1 0 -3.125452 1.341044 -1.040527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2971098 0.9044304 0.6753223 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 475.5451869241 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) = -0.159866597595 A.U. after 12 cycles Convg = 0.5838D-08 -V/T = 0.9966 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 -0.000789139 0.000639446 -0.000070328 2 8 0.000832701 -0.000880928 0.000689679 3 6 -0.000829909 0.000624611 -0.000093834 4 6 0.001205347 -0.000500401 -0.001254336 5 6 0.000263054 -0.000385067 0.000828248 6 1 0.000126496 0.000025140 0.000038945 7 1 0.000217086 -0.000149683 -0.000168790 8 8 0.000039344 -0.000129840 -0.000921501 9 8 -0.000598405 -0.000827800 0.000637854 10 6 0.000047773 0.000053130 0.000469440 11 6 -0.000535274 0.000548363 0.000792634 12 6 0.001265241 0.000511342 -0.000779731 13 6 -0.001243092 0.000250629 0.000042601 14 1 0.000152280 0.000102237 0.000035017 15 1 0.000021487 -0.000051427 0.000161613 16 1 -0.000098307 -0.000106570 -0.000171055 17 1 -0.000151447 0.000070345 0.000029513 18 1 -0.000115559 0.000059487 -0.000204979 19 1 -0.000043397 -0.000100527 0.000011740 20 6 0.000096096 0.000031445 -0.000692366 21 1 0.000328212 0.000155252 -0.000083025 22 6 -0.000115691 0.000010596 0.000819374 23 1 -0.000074897 0.000050222 -0.000116713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265241 RMS 0.000507247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001534424 RMS 0.000303095 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 9 10 11 12 DE= -1.62D-04 DEPred=-2.06D-04 R= 7.82D-01 SS= 1.41D+00 RLast= 1.00D-01 DXNew= 3.0908D+00 3.0075D-01 Trust test= 7.82D-01 RLast= 1.00D-01 DXMaxT set to 1.84D+00 ITU= 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00427 0.00687 0.00897 0.01190 0.02013 Eigenvalues --- 0.02613 0.02701 0.02943 0.03420 0.03463 Eigenvalues --- 0.03868 0.04317 0.04665 0.04823 0.04974 Eigenvalues --- 0.05034 0.05198 0.05455 0.05869 0.05878 Eigenvalues --- 0.06656 0.06853 0.07453 0.07855 0.07979 Eigenvalues --- 0.08237 0.08990 0.09142 0.09670 0.11508 Eigenvalues --- 0.12366 0.13609 0.15941 0.15958 0.17256 Eigenvalues --- 0.18452 0.19463 0.23041 0.23542 0.25149 Eigenvalues --- 0.27208 0.30784 0.31850 0.32209 0.35314 Eigenvalues --- 0.35484 0.36856 0.37000 0.37216 0.37228 Eigenvalues --- 0.37229 0.37234 0.37252 0.37453 0.37893 Eigenvalues --- 0.38690 0.40981 0.43922 0.51964 0.61286 Eigenvalues --- 0.75293 0.84650 0.92788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.63563273D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68807 0.18355 0.12838 Iteration 1 RMS(Cart)= 0.00343166 RMS(Int)= 0.00003281 Iteration 2 RMS(Cart)= 0.00003109 RMS(Int)= 0.00001803 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001803 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64287 0.00007 -0.00219 0.00222 0.00001 2.64287 R2 2.85410 0.00087 -0.00065 0.00243 0.00175 2.85585 R3 2.30432 0.00115 0.00061 0.00013 0.00075 2.30506 R4 2.64196 0.00084 -0.00008 0.00195 0.00188 2.64385 R5 2.85492 0.00049 -0.00100 0.00196 0.00098 2.85590 R6 2.30465 0.00090 -0.00053 0.00179 0.00126 2.30591 R7 2.92338 0.00150 0.00472 0.00092 0.00565 2.92903 R8 2.11848 0.00010 0.00081 -0.00087 -0.00005 2.11843 R9 2.90117 0.00087 -0.00098 0.00140 0.00044 2.90161 R10 2.11799 0.00016 0.00037 -0.00012 0.00025 2.11825 R11 2.90146 0.00088 -0.00153 0.00331 0.00177 2.90323 R12 2.90185 -0.00004 0.00171 -0.00412 -0.00241 2.89944 R13 2.88180 0.00074 0.00036 0.00091 0.00127 2.88307 R14 2.11821 -0.00017 -0.00045 0.00017 -0.00028 2.11793 R15 2.11483 0.00003 0.00041 -0.00048 -0.00007 2.11475 R16 2.11303 0.00003 -0.00036 0.00056 0.00020 2.11323 R17 2.84281 0.00031 -0.00010 0.00056 0.00046 2.84327 R18 2.89649 0.00153 0.00303 0.00146 0.00448 2.90097 R19 2.11286 0.00019 0.00000 0.00001 0.00002 2.11288 R20 2.84344 0.00022 0.00036 -0.00044 -0.00008 2.84337 R21 2.11735 0.00021 0.00014 0.00009 0.00023 2.11758 R22 2.11500 0.00010 0.00006 -0.00012 -0.00006 2.11494 R23 2.06481 0.00034 -0.00021 0.00094 0.00073 2.06555 R24 2.53867 0.00106 -0.00007 0.00078 0.00071 2.53939 R25 2.06598 -0.00010 -0.00024 0.00001 -0.00022 2.06575 A1 1.93958 -0.00033 -0.00053 -0.00023 -0.00073 1.93885 A2 2.02127 -0.00024 0.00005 -0.00154 -0.00135 2.01991 A3 2.32228 0.00056 0.00014 0.00175 0.00202 2.32430 A4 1.91160 0.00062 0.00189 0.00002 0.00185 1.91345 A5 1.93895 -0.00023 -0.00035 -0.00025 -0.00059 1.93836 A6 2.01832 0.00036 -0.00007 0.00085 0.00079 2.01911 A7 2.32585 -0.00013 0.00030 -0.00068 -0.00037 2.32548 A8 1.81768 -0.00012 -0.00108 0.00047 -0.00061 1.81708 A9 1.89969 0.00002 -0.00020 0.00054 0.00035 1.90003 A10 1.97409 0.00012 0.00080 -0.00021 0.00060 1.97469 A11 1.94283 0.00011 -0.00162 0.00196 0.00035 1.94318 A12 1.91399 -0.00012 0.00057 -0.00148 -0.00092 1.91307 A13 1.91429 -0.00001 0.00133 -0.00111 0.00022 1.91451 A14 1.81693 0.00007 -0.00014 0.00006 -0.00010 1.81683 A15 1.90186 -0.00003 -0.00102 0.00041 -0.00060 1.90126 A16 1.97410 0.00001 0.00178 -0.00076 0.00102 1.97512 A17 1.94590 -0.00011 -0.00036 -0.00145 -0.00180 1.94410 A18 1.91128 -0.00002 -0.00080 0.00101 0.00022 1.91151 A19 1.91270 0.00008 0.00048 0.00064 0.00112 1.91382 A20 1.92093 0.00031 0.00068 0.00017 0.00085 1.92178 A21 1.90822 -0.00018 -0.00083 0.00061 -0.00022 1.90801 A22 1.90414 -0.00014 -0.00027 -0.00079 -0.00106 1.90308 A23 1.92703 -0.00003 0.00019 -0.00029 -0.00010 1.92693 A24 1.92444 0.00000 0.00009 0.00077 0.00087 1.92531 A25 1.87842 0.00003 0.00010 -0.00049 -0.00039 1.87803 A26 1.89694 0.00011 0.00061 -0.00057 0.00004 1.89698 A27 1.92707 -0.00005 0.00026 -0.00036 -0.00010 1.92697 A28 1.86040 -0.00007 -0.00067 0.00052 -0.00016 1.86024 A29 1.93472 -0.00005 0.00000 -0.00035 -0.00035 1.93437 A30 1.87711 -0.00007 -0.00016 -0.00025 -0.00041 1.87670 A31 1.96463 0.00012 -0.00004 0.00100 0.00096 1.96558 A32 1.89733 -0.00006 -0.00032 -0.00047 -0.00078 1.89655 A33 1.92477 -0.00001 0.00032 0.00002 0.00034 1.92510 A34 1.86295 0.00004 -0.00018 0.00016 -0.00001 1.86294 A35 1.93718 0.00011 0.00038 -0.00029 0.00009 1.93726 A36 1.87475 -0.00016 -0.00090 0.00050 -0.00040 1.87435 A37 1.96393 0.00007 0.00061 0.00008 0.00070 1.96462 A38 1.92011 -0.00014 -0.00021 0.00028 0.00007 1.92018 A39 1.92637 0.00012 0.00045 0.00052 0.00097 1.92735 A40 1.92632 -0.00006 -0.00012 -0.00044 -0.00056 1.92577 A41 1.90977 0.00002 -0.00050 -0.00038 -0.00088 1.90889 A42 1.90272 0.00011 0.00054 -0.00002 0.00052 1.90324 A43 1.87789 -0.00005 -0.00016 0.00003 -0.00014 1.87775 A44 2.08754 0.00008 -0.00049 0.00064 0.00015 2.08770 A45 1.99328 -0.00002 0.00052 -0.00004 0.00048 1.99376 A46 2.20226 -0.00006 -0.00009 -0.00057 -0.00065 2.20161 A47 1.99266 0.00018 0.00073 0.00017 0.00090 1.99356 A48 2.08806 -0.00002 -0.00061 0.00067 0.00006 2.08812 A49 2.20241 -0.00016 -0.00012 -0.00085 -0.00096 2.20145 D1 0.00578 -0.00039 -0.00989 -0.01244 -0.02233 -0.01655 D2 -3.12557 -0.00012 -0.00746 -0.01067 -0.01817 3.13944 D3 -0.00710 0.00022 0.00406 0.00919 0.01325 0.00616 D4 -2.08516 0.00033 0.00504 0.01064 0.01568 -2.06948 D5 2.06613 0.00024 0.00395 0.01004 0.01399 2.08012 D6 3.12188 -0.00012 0.00112 0.00697 0.00808 3.12996 D7 1.04381 -0.00001 0.00209 0.00843 0.01051 1.05432 D8 -1.08809 -0.00010 0.00101 0.00783 0.00882 -1.07927 D9 -0.00188 0.00041 0.01184 0.01053 0.02235 0.02047 D10 3.12976 0.00016 0.00835 0.00385 0.01216 -3.14127 D11 -0.00254 -0.00026 -0.00880 -0.00448 -0.01329 -0.01584 D12 2.07133 -0.00018 -0.01134 -0.00170 -0.01305 2.05828 D13 -2.07949 -0.00010 -0.00924 -0.00287 -0.01212 -2.09161 D14 -3.13181 0.00004 -0.00446 0.00378 -0.00070 -3.13251 D15 -1.05794 0.00012 -0.00700 0.00656 -0.00045 -1.05839 D16 1.07442 0.00020 -0.00490 0.00539 0.00048 1.07490 D17 0.00553 0.00002 0.00274 -0.00270 0.00003 0.00556 D18 2.05333 -0.00003 0.00129 -0.00289 -0.00161 2.05172 D19 -2.11013 -0.00001 0.00113 -0.00235 -0.00123 -2.11136 D20 -2.03864 0.00002 0.00435 -0.00455 -0.00020 -2.03884 D21 0.00915 -0.00003 0.00290 -0.00474 -0.00184 0.00731 D22 2.12888 -0.00002 0.00274 -0.00420 -0.00146 2.12742 D23 2.12300 0.00004 0.00336 -0.00344 -0.00008 2.12291 D24 -2.11240 -0.00001 0.00191 -0.00363 -0.00172 -2.11412 D25 0.00734 0.00000 0.00175 -0.00309 -0.00134 0.00599 D26 0.97292 0.00006 -0.00118 0.00185 0.00067 0.97359 D27 -1.15455 -0.00003 -0.00165 0.00250 0.00085 -1.15370 D28 2.99024 -0.00014 -0.00248 0.00229 -0.00019 2.99005 D29 -1.04749 0.00022 -0.00069 0.00235 0.00166 -1.04584 D30 3.10822 0.00013 -0.00116 0.00300 0.00184 3.11006 D31 0.96982 0.00002 -0.00199 0.00279 0.00080 0.97062 D32 3.09710 0.00016 0.00009 0.00160 0.00168 3.09878 D33 0.96963 0.00007 -0.00038 0.00224 0.00186 0.97149 D34 -1.16878 -0.00004 -0.00121 0.00203 0.00082 -1.16795 D35 -0.98096 -0.00001 -0.00171 0.00249 0.00079 -0.98018 D36 1.14466 -0.00003 -0.00116 0.00146 0.00031 1.14498 D37 -2.99951 0.00004 -0.00148 0.00279 0.00132 -2.99819 D38 1.03678 0.00006 -0.00133 0.00275 0.00142 1.03819 D39 -3.12078 0.00005 -0.00078 0.00173 0.00094 -3.11984 D40 -0.98177 0.00012 -0.00109 0.00305 0.00195 -0.97982 D41 -3.10678 -0.00004 -0.00198 0.00202 0.00005 -3.10674 D42 -0.98116 -0.00006 -0.00142 0.00099 -0.00043 -0.98158 D43 1.15785 0.00002 -0.00174 0.00232 0.00058 1.15843 D44 -1.05157 0.00000 -0.00079 0.00193 0.00114 -1.05043 D45 3.11066 0.00002 -0.00151 0.00297 0.00146 3.11212 D46 0.95614 -0.00006 -0.00135 0.00212 0.00077 0.95691 D47 1.06793 0.00004 -0.00065 0.00207 0.00142 1.06935 D48 -1.05302 0.00006 -0.00137 0.00311 0.00174 -1.05129 D49 3.07564 -0.00001 -0.00121 0.00226 0.00104 3.07669 D50 3.11792 -0.00010 -0.00116 0.00137 0.00022 3.11814 D51 0.99697 -0.00008 -0.00188 0.00241 0.00053 0.99750 D52 -1.15755 -0.00015 -0.00172 0.00156 -0.00016 -1.15771 D53 0.00718 -0.00005 0.00093 -0.00296 -0.00202 0.00516 D54 2.11640 -0.00005 0.00047 -0.00292 -0.00245 2.11395 D55 -2.09322 -0.00007 0.00048 -0.00283 -0.00236 -2.09558 D56 -2.10106 -0.00001 0.00140 -0.00364 -0.00224 -2.10330 D57 0.00816 0.00000 0.00094 -0.00360 -0.00266 0.00549 D58 2.08172 -0.00003 0.00094 -0.00352 -0.00257 2.07915 D59 2.10867 -0.00003 0.00109 -0.00333 -0.00224 2.10643 D60 -2.06530 -0.00002 0.00063 -0.00330 -0.00267 -2.06797 D61 0.00827 -0.00005 0.00064 -0.00321 -0.00257 0.00569 D62 1.02858 0.00000 0.00131 -0.00224 -0.00093 1.02765 D63 -2.12343 -0.00002 0.00200 -0.00302 -0.00102 -2.12445 D64 -1.00326 -0.00006 0.00102 -0.00172 -0.00070 -1.00395 D65 2.12792 -0.00008 0.00171 -0.00250 -0.00079 2.12713 D66 -3.13938 -0.00003 0.00116 -0.00174 -0.00058 -3.13996 D67 -0.00821 -0.00005 0.00185 -0.00252 -0.00067 -0.00888 D68 1.04247 0.00004 -0.00101 0.00293 0.00192 1.04439 D69 -1.07669 -0.00003 -0.00113 0.00235 0.00123 -1.07546 D70 -3.12612 -0.00005 -0.00095 0.00255 0.00160 -3.12451 D71 -3.12082 0.00005 -0.00058 0.00246 0.00188 -3.11894 D72 1.04321 -0.00002 -0.00069 0.00189 0.00119 1.04440 D73 -1.00622 -0.00003 -0.00052 0.00209 0.00156 -1.00465 D74 -0.96720 0.00011 -0.00018 0.00272 0.00253 -0.96467 D75 -3.08636 0.00004 -0.00029 0.00214 0.00185 -3.08452 D76 1.14740 0.00002 -0.00012 0.00234 0.00222 1.14962 D77 2.13246 -0.00005 0.00374 -0.00388 -0.00015 2.13231 D78 -1.02379 -0.00009 0.00124 -0.00231 -0.00108 -1.02487 D79 -2.11833 -0.00017 0.00284 -0.00409 -0.00125 -2.11958 D80 1.00861 -0.00022 0.00035 -0.00253 -0.00218 1.00643 D81 0.01880 -0.00010 0.00308 -0.00406 -0.00098 0.01782 D82 -3.13745 -0.00014 0.00059 -0.00249 -0.00191 -3.13935 D83 -0.00062 0.00000 -0.00072 0.00101 0.00029 -0.00033 D84 -3.13100 0.00002 -0.00147 0.00184 0.00038 -3.13062 D85 3.12518 -0.00005 -0.00341 0.00271 -0.00070 3.12448 D86 -0.00519 -0.00003 -0.00416 0.00354 -0.00061 -0.00580 Item Value Threshold Converged? Maximum Force 0.001534 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.023676 0.001800 NO RMS Displacement 0.003434 0.001200 NO Predicted change in Energy=-3.675282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386319 -0.039261 0.929571 2 8 0 -0.780466 -0.430540 -0.353973 3 6 0 -0.124426 0.355700 -1.307294 4 6 0 0.809648 1.343328 -0.646954 5 6 0 0.628067 1.079354 0.869543 6 1 0 1.858923 1.125634 -0.976081 7 1 0 1.583163 0.729928 1.340898 8 8 0 -0.389662 0.106074 -2.471903 9 8 0 -0.896358 -0.654821 1.850890 10 6 0 -1.181301 2.796086 0.933395 11 6 0 0.150963 2.365634 1.561021 12 6 0 0.461767 2.805564 -0.960798 13 6 0 -0.997372 3.060797 -0.557822 14 1 0 -1.944871 1.992010 1.096264 15 1 0 -1.546630 3.719310 1.449663 16 1 0 -1.670599 2.396619 -1.158922 17 1 0 -1.263296 4.120494 -0.800478 18 1 0 0.620316 3.017462 -2.047112 19 1 0 0.036666 2.197802 2.660706 20 6 0 1.328878 3.657272 -0.073854 21 1 0 2.001444 4.393297 -0.521804 22 6 0 1.167113 3.427883 1.240289 23 1 0 1.688329 3.940441 2.053059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398548 0.000000 3 C 2.286514 1.399065 0.000000 4 C 2.413985 2.400190 1.511275 0.000000 5 C 1.511252 2.400154 2.414237 1.549973 0.000000 6 H 3.166955 3.126512 2.153178 1.121024 2.218891 7 H 2.153997 3.131456 3.173142 2.219491 1.120929 8 O 3.404579 2.219529 1.220237 2.509897 3.626060 9 O 1.219788 2.219268 3.404578 3.625228 2.508840 10 C 2.944691 3.497014 3.477522 2.927779 2.495008 11 C 2.543801 3.514734 3.513247 2.520739 1.536323 12 C 3.519343 3.519055 2.542738 1.535464 2.521430 13 C 3.492289 3.504003 2.939607 2.494587 2.933520 14 H 2.565722 3.054141 3.430543 3.323699 2.739408 15 H 3.967829 4.589266 4.575735 3.948814 3.469181 16 H 3.456109 3.071337 2.564764 2.742837 3.336724 17 H 4.589740 4.598304 3.965799 3.468906 3.951551 18 H 4.383778 4.088720 2.861285 2.190665 3.501886 19 H 2.860104 4.082178 4.377707 3.502605 2.192931 20 C 4.196799 4.608472 3.812328 2.439750 2.833160 21 H 5.239797 5.571050 4.630174 3.276942 3.847626 22 C 3.811926 4.606752 4.194826 2.834578 2.437952 23 H 4.626491 5.567246 5.237215 3.848005 3.272718 6 7 8 9 10 6 H 0.000000 7 H 2.366648 0.000000 8 O 2.886714 4.338051 0.000000 9 O 4.330515 2.885420 4.418398 0.000000 10 C 3.959732 3.475246 4.411226 3.582143 0.000000 11 C 3.300245 2.185220 4.654285 3.209993 1.534318 12 C 2.185050 3.295997 3.208678 4.660940 2.507536 13 C 3.475373 3.961976 3.572590 4.429211 1.525657 14 H 4.417474 3.754960 4.325188 2.945259 1.120761 15 H 4.920283 4.329415 5.456439 4.440367 1.119080 16 H 3.755844 4.428761 2.934504 4.355422 2.185584 17 H 4.329928 4.917698 4.435365 5.474306 2.183367 18 H 2.502053 4.199821 3.110736 5.566002 3.489736 19 H 4.206708 2.507629 5.558845 3.108665 2.196586 20 C 2.739371 3.261216 4.616820 5.220198 2.838520 21 H 3.302166 4.130967 5.282097 6.285732 3.846889 22 C 3.269748 2.731699 5.219036 4.615108 2.451204 23 H 4.138591 3.290232 6.284560 5.276165 3.286027 11 12 13 14 15 11 C 0.000000 12 C 2.578703 0.000000 13 C 2.508271 1.535130 0.000000 14 H 2.179018 3.268836 2.185420 0.000000 15 H 2.174088 3.267861 2.182961 1.807499 0.000000 16 H 3.273704 2.180246 1.120574 2.307553 2.927388 17 H 3.264404 2.174991 1.119176 2.931317 2.303120 18 H 3.696457 1.118086 2.199268 4.184801 4.173210 19 H 1.118275 3.696672 3.488971 2.533045 2.507675 20 C 2.393455 1.504646 2.449786 3.854830 3.254765 21 H 3.445845 2.254821 3.281730 4.894663 4.114579 22 C 1.504593 2.393654 2.837773 3.430295 2.737365 23 H 2.255130 3.446119 3.847527 4.232256 3.298173 16 17 18 19 20 16 H 0.000000 17 H 1.807241 0.000000 18 H 2.534288 2.513717 0.000000 19 H 4.188537 4.167306 4.814150 0.000000 20 C 3.429793 2.731652 2.192069 3.358227 0.000000 21 H 4.228065 3.287949 2.475278 4.336925 1.093040 22 C 3.856466 3.248281 3.357744 2.192851 1.343786 23 H 4.897204 4.109401 4.336351 2.476695 2.175580 21 22 23 21 H 0.000000 22 C 2.175570 0.000000 23 H 2.633066 1.093149 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 1.415471 1.141211 -0.196185 2 8 0 2.144819 -0.004573 0.137233 3 6 0 1.406622 -1.145286 -0.196265 4 6 0 0.085898 -0.771733 -0.828800 5 6 0 0.089478 0.778228 -0.823775 6 1 0 0.057321 -1.176149 -1.873944 7 1 0 0.055175 1.190483 -1.865577 8 8 0 1.943251 -2.213202 0.049830 9 8 0 1.958287 2.205170 0.051249 10 6 0 -1.022564 0.755622 1.409588 11 6 0 -1.118079 1.291802 -0.024818 12 6 0 -1.127440 -1.286832 -0.041314 13 6 0 -1.032430 -0.769980 1.401066 14 1 0 -0.083020 1.137655 1.886467 15 1 0 -1.886695 1.146377 2.003665 16 1 0 -0.100864 -1.169816 1.878561 17 1 0 -1.904871 -1.156601 1.985809 18 1 0 -1.159484 -2.404203 -0.065206 19 1 0 -1.142554 2.409794 -0.030658 20 6 0 -2.345755 -0.660842 -0.664053 21 1 0 -3.140030 -1.300154 -1.057936 22 6 0 -2.340804 0.682909 -0.655686 23 1 0 -3.128221 1.332859 -1.046217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2959994 0.9031829 0.6742696 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 475.3581197914 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) = -0.159901426193 A.U. after 12 cycles Convg = 0.2672D-08 -V/T = 0.9966 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 0.000047088 0.000492246 -0.000324038 2 8 0.000397100 0.000347745 -0.000209271 3 6 0.000084700 -0.000708997 -0.000171666 4 6 -0.000161780 -0.000391230 0.000314405 5 6 -0.000207097 -0.000095869 -0.000398715 6 1 -0.000016675 -0.000048791 0.000141768 7 1 0.000002884 -0.000036134 -0.000186336 8 8 0.000029182 0.000317406 0.000875072 9 8 -0.000103429 -0.000162778 0.000080022 10 6 -0.000381396 0.000168610 -0.000312582 11 6 0.000487536 -0.000168798 0.000193360 12 6 0.000026295 0.000413700 0.000080366 13 6 0.000005411 -0.000028427 0.000060050 14 1 0.000016386 0.000029096 -0.000021470 15 1 -0.000075167 0.000073159 0.000022051 16 1 0.000021512 -0.000054170 -0.000004126 17 1 -0.000007148 0.000002866 0.000010963 18 1 -0.000187836 0.000060975 -0.000072197 19 1 0.000101857 -0.000090391 -0.000062029 20 6 -0.000134126 0.000002869 -0.000354520 21 1 0.000176005 -0.000050501 0.000015372 22 6 -0.000071436 -0.000135988 0.000349520 23 1 -0.000049866 0.000063403 -0.000025999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875072 RMS 0.000235959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000906455 RMS 0.000130023 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 9 10 11 12 13 DE= -3.48D-05 DEPred=-3.68D-05 R= 9.48D-01 SS= 1.41D+00 RLast= 5.56D-02 DXNew= 3.0908D+00 1.6687D-01 Trust test= 9.48D-01 RLast= 5.56D-02 DXMaxT set to 1.84D+00 ITU= 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00414 0.00647 0.00877 0.01270 0.02013 Eigenvalues --- 0.02629 0.02681 0.02947 0.03340 0.03440 Eigenvalues --- 0.03834 0.04273 0.04670 0.04818 0.04947 Eigenvalues --- 0.05033 0.05198 0.05530 0.05865 0.05907 Eigenvalues --- 0.06664 0.06826 0.07449 0.07851 0.07964 Eigenvalues --- 0.08237 0.09072 0.09145 0.09688 0.11489 Eigenvalues --- 0.12380 0.13935 0.15870 0.15963 0.17266 Eigenvalues --- 0.19230 0.19449 0.22812 0.23504 0.25221 Eigenvalues --- 0.28439 0.30764 0.31855 0.32255 0.35361 Eigenvalues --- 0.35927 0.36892 0.36994 0.37175 0.37220 Eigenvalues --- 0.37229 0.37232 0.37237 0.37453 0.37905 Eigenvalues --- 0.38682 0.41072 0.50159 0.51249 0.61843 Eigenvalues --- 0.74440 0.88259 0.95825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-4.27804095D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91544 0.04939 0.01936 0.01582 Iteration 1 RMS(Cart)= 0.00201102 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64287 -0.00031 -0.00024 0.00032 0.00007 2.64294 R2 2.85585 -0.00029 -0.00022 -0.00016 -0.00038 2.85547 R3 2.30506 0.00019 0.00001 0.00048 0.00049 2.30556 R4 2.64385 -0.00067 -0.00016 -0.00086 -0.00102 2.64282 R5 2.85590 -0.00029 -0.00019 -0.00009 -0.00028 2.85561 R6 2.30591 -0.00091 -0.00016 -0.00060 -0.00077 2.30515 R7 2.92903 -0.00049 0.00006 -0.00086 -0.00080 2.92822 R8 2.11843 -0.00005 0.00010 -0.00030 -0.00020 2.11823 R9 2.90161 0.00040 -0.00015 0.00090 0.00075 2.90236 R10 2.11825 -0.00006 0.00002 -0.00011 -0.00009 2.11816 R11 2.90323 -0.00006 -0.00032 0.00044 0.00013 2.90335 R12 2.89944 0.00050 0.00041 0.00083 0.00124 2.90068 R13 2.88307 -0.00013 -0.00007 0.00004 -0.00003 2.88304 R14 2.11793 -0.00004 -0.00003 -0.00004 -0.00007 2.11786 R15 2.11475 0.00010 0.00005 -0.00003 0.00002 2.11478 R16 2.11323 -0.00006 -0.00006 -0.00008 -0.00014 2.11310 R17 2.84327 -0.00011 -0.00005 -0.00037 -0.00042 2.84285 R18 2.90097 -0.00002 -0.00004 -0.00008 -0.00012 2.90085 R19 2.11288 0.00006 0.00000 0.00014 0.00014 2.11301 R20 2.84337 -0.00011 0.00005 -0.00032 -0.00027 2.84310 R21 2.11758 0.00002 0.00000 0.00005 0.00005 2.11763 R22 2.11494 0.00000 0.00001 -0.00003 -0.00002 2.11492 R23 2.06555 0.00007 -0.00008 0.00036 0.00028 2.06582 R24 2.53939 0.00022 -0.00006 0.00050 0.00044 2.53983 R25 2.06575 -0.00001 -0.00001 -0.00008 -0.00009 2.06567 A1 1.93885 -0.00002 0.00000 -0.00061 -0.00061 1.93824 A2 2.01991 -0.00010 0.00011 -0.00049 -0.00036 2.01956 A3 2.32430 0.00011 -0.00015 0.00105 0.00092 2.32522 A4 1.91345 -0.00002 0.00006 0.00019 0.00025 1.91370 A5 1.93836 0.00011 0.00001 0.00006 0.00007 1.93843 A6 2.01911 -0.00007 -0.00007 0.00030 0.00022 2.01933 A7 2.32548 -0.00003 0.00006 -0.00021 -0.00016 2.32532 A8 1.81708 -0.00006 -0.00007 -0.00012 -0.00019 1.81689 A9 1.90003 -0.00002 -0.00005 -0.00054 -0.00059 1.89944 A10 1.97469 0.00004 0.00005 0.00101 0.00106 1.97575 A11 1.94318 -0.00004 -0.00023 0.00015 -0.00008 1.94310 A12 1.91307 0.00002 0.00014 -0.00047 -0.00033 1.91274 A13 1.91451 0.00004 0.00014 -0.00002 0.00012 1.91463 A14 1.81683 -0.00001 -0.00001 0.00042 0.00041 1.81724 A15 1.90126 0.00004 -0.00007 0.00017 0.00010 1.90136 A16 1.97512 -0.00005 0.00014 -0.00070 -0.00056 1.97456 A17 1.94410 -0.00008 0.00010 -0.00156 -0.00146 1.94264 A18 1.91151 0.00009 -0.00011 0.00086 0.00075 1.91226 A19 1.91382 0.00001 -0.00005 0.00072 0.00068 1.91450 A20 1.92178 -0.00008 0.00001 -0.00017 -0.00016 1.92162 A21 1.90801 0.00001 -0.00009 -0.00018 -0.00027 1.90774 A22 1.90308 0.00008 0.00006 0.00032 0.00038 1.90346 A23 1.92693 -0.00001 0.00003 -0.00030 -0.00026 1.92667 A24 1.92531 0.00002 -0.00006 0.00054 0.00049 1.92580 A25 1.87803 -0.00002 0.00005 -0.00022 -0.00017 1.87786 A26 1.89698 -0.00002 0.00006 -0.00053 -0.00047 1.89651 A27 1.92697 -0.00005 0.00004 -0.00071 -0.00066 1.92631 A28 1.86024 0.00003 -0.00006 0.00057 0.00051 1.86075 A29 1.93437 0.00007 0.00003 0.00048 0.00051 1.93488 A30 1.87670 0.00000 0.00001 -0.00066 -0.00065 1.87605 A31 1.96558 -0.00002 -0.00008 0.00080 0.00072 1.96630 A32 1.89655 -0.00003 0.00002 -0.00009 -0.00007 1.89648 A33 1.92510 0.00010 0.00001 0.00058 0.00059 1.92569 A34 1.86294 -0.00009 0.00000 -0.00071 -0.00071 1.86223 A35 1.93726 -0.00011 0.00003 -0.00084 -0.00081 1.93645 A36 1.87435 0.00011 -0.00007 0.00073 0.00066 1.87500 A37 1.96462 0.00001 0.00001 0.00033 0.00034 1.96496 A38 1.92018 0.00004 -0.00003 0.00029 0.00026 1.92044 A39 1.92735 -0.00003 -0.00003 -0.00002 -0.00005 1.92730 A40 1.92577 0.00000 0.00004 -0.00011 -0.00007 1.92569 A41 1.90889 -0.00002 0.00002 -0.00042 -0.00041 1.90848 A42 1.90324 -0.00001 0.00001 0.00004 0.00005 1.90329 A43 1.87775 0.00002 0.00000 0.00021 0.00021 1.87796 A44 2.08770 0.00008 -0.00007 0.00045 0.00038 2.08808 A45 1.99376 -0.00004 0.00002 0.00022 0.00024 1.99400 A46 2.20161 -0.00003 0.00004 -0.00066 -0.00061 2.20099 A47 1.99356 -0.00003 0.00001 -0.00007 -0.00006 1.99350 A48 2.08812 0.00004 -0.00008 0.00047 0.00040 2.08852 A49 2.20145 -0.00001 0.00007 -0.00041 -0.00034 2.20111 D1 -0.01655 -0.00002 0.00079 -0.00612 -0.00533 -0.02188 D2 3.13944 0.00007 0.00060 -0.00324 -0.00265 3.13679 D3 0.00616 0.00006 -0.00069 0.00640 0.00571 0.01187 D4 -2.06948 0.00014 -0.00077 0.00791 0.00714 -2.06234 D5 2.08012 0.00014 -0.00075 0.00733 0.00658 2.08670 D6 3.12996 -0.00005 -0.00045 0.00283 0.00238 3.13234 D7 1.05432 0.00003 -0.00053 0.00434 0.00381 1.05813 D8 -1.07927 0.00003 -0.00051 0.00376 0.00325 -1.07602 D9 0.02047 -0.00004 -0.00055 0.00317 0.00262 0.02309 D10 -3.14127 0.00008 -0.00003 0.00946 0.00943 -3.13184 D11 -0.01584 0.00007 0.00011 0.00089 0.00100 -0.01484 D12 2.05828 -0.00001 -0.00022 0.00074 0.00052 2.05881 D13 -2.09161 0.00006 -0.00004 0.00101 0.00096 -2.09065 D14 -3.13251 -0.00007 -0.00052 -0.00691 -0.00743 -3.13994 D15 -1.05839 -0.00015 -0.00085 -0.00706 -0.00791 -1.06629 D16 1.07490 -0.00008 -0.00068 -0.00679 -0.00747 1.06744 D17 0.00556 -0.00008 0.00034 -0.00420 -0.00386 0.00170 D18 2.05172 -0.00008 0.00030 -0.00451 -0.00421 2.04750 D19 -2.11136 -0.00006 0.00024 -0.00405 -0.00381 -2.11517 D20 -2.03884 -0.00001 0.00055 -0.00356 -0.00301 -2.04186 D21 0.00731 -0.00001 0.00051 -0.00388 -0.00336 0.00394 D22 2.12742 0.00001 0.00045 -0.00341 -0.00296 2.12446 D23 2.12291 -0.00005 0.00043 -0.00332 -0.00289 2.12002 D24 -2.11412 -0.00006 0.00039 -0.00363 -0.00324 -2.11736 D25 0.00599 -0.00004 0.00033 -0.00317 -0.00284 0.00315 D26 0.97359 -0.00005 -0.00020 0.00193 0.00173 0.97532 D27 -1.15370 0.00004 -0.00026 0.00267 0.00241 -1.15129 D28 2.99005 0.00002 -0.00028 0.00236 0.00209 2.99214 D29 -1.04584 -0.00002 -0.00024 0.00178 0.00154 -1.04429 D30 3.11006 0.00007 -0.00029 0.00252 0.00222 3.11228 D31 0.97062 0.00005 -0.00031 0.00222 0.00190 0.97252 D32 3.09878 -0.00002 -0.00013 0.00191 0.00178 3.10056 D33 0.97149 0.00007 -0.00019 0.00265 0.00246 0.97395 D34 -1.16795 0.00005 -0.00021 0.00235 0.00214 -1.16581 D35 -0.98018 -0.00003 -0.00029 0.00114 0.00086 -0.97932 D36 1.14498 0.00001 -0.00018 0.00095 0.00077 1.14575 D37 -2.99819 -0.00003 -0.00029 0.00187 0.00158 -2.99661 D38 1.03819 -0.00001 -0.00028 0.00179 0.00151 1.03970 D39 -3.11984 0.00003 -0.00018 0.00161 0.00142 -3.11841 D40 -0.97982 -0.00001 -0.00029 0.00253 0.00223 -0.97759 D41 -3.10674 -0.00004 -0.00026 0.00088 0.00062 -3.10612 D42 -0.98158 -0.00001 -0.00016 0.00069 0.00054 -0.98105 D43 1.15843 -0.00005 -0.00027 0.00161 0.00135 1.15978 D44 -1.05043 0.00002 -0.00018 0.00215 0.00197 -1.04846 D45 3.11212 0.00005 -0.00030 0.00307 0.00278 3.11490 D46 0.95691 0.00004 -0.00021 0.00221 0.00199 0.95890 D47 1.06935 -0.00003 -0.00020 0.00156 0.00137 1.07072 D48 -1.05129 0.00000 -0.00031 0.00248 0.00217 -1.04911 D49 3.07669 -0.00001 -0.00023 0.00162 0.00139 3.07808 D50 3.11814 -0.00001 -0.00016 0.00138 0.00123 3.11937 D51 0.99750 0.00003 -0.00027 0.00230 0.00203 0.99954 D52 -1.15771 0.00001 -0.00019 0.00144 0.00125 -1.15646 D53 0.00516 -0.00004 0.00027 -0.00305 -0.00277 0.00238 D54 2.11395 -0.00006 0.00026 -0.00340 -0.00314 2.11081 D55 -2.09558 -0.00005 0.00026 -0.00321 -0.00296 -2.09853 D56 -2.10330 0.00001 0.00036 -0.00253 -0.00216 -2.10546 D57 0.00549 -0.00001 0.00035 -0.00287 -0.00253 0.00296 D58 2.07915 -0.00001 0.00034 -0.00269 -0.00235 2.07681 D59 2.10643 0.00002 0.00032 -0.00241 -0.00209 2.10434 D60 -2.06797 0.00000 0.00030 -0.00276 -0.00246 -2.07043 D61 0.00569 0.00001 0.00030 -0.00258 -0.00228 0.00342 D62 1.02765 -0.00002 0.00022 -0.00108 -0.00087 1.02678 D63 -2.12445 0.00001 0.00032 -0.00154 -0.00123 -2.12568 D64 -1.00395 0.00000 0.00017 -0.00043 -0.00026 -1.00422 D65 2.12713 0.00002 0.00027 -0.00089 -0.00062 2.12651 D66 -3.13996 -0.00007 0.00018 -0.00110 -0.00091 -3.14088 D67 -0.00888 -0.00005 0.00029 -0.00156 -0.00127 -0.01015 D68 1.04439 -0.00006 -0.00027 0.00201 0.00175 1.04613 D69 -1.07546 -0.00003 -0.00022 0.00212 0.00190 -1.07356 D70 -3.12451 -0.00004 -0.00023 0.00208 0.00185 -3.12266 D71 -3.11894 -0.00003 -0.00022 0.00214 0.00192 -3.11702 D72 1.04440 0.00000 -0.00018 0.00225 0.00207 1.04647 D73 -1.00465 -0.00001 -0.00019 0.00221 0.00202 -1.00263 D74 -0.96467 -0.00001 -0.00024 0.00251 0.00227 -0.96240 D75 -3.08452 0.00002 -0.00019 0.00262 0.00242 -3.08209 D76 1.14962 0.00002 -0.00020 0.00258 0.00238 1.15199 D77 2.13231 0.00000 0.00046 -0.00169 -0.00123 2.13108 D78 -1.02487 0.00004 0.00024 -0.00063 -0.00039 -1.02526 D79 -2.11958 -0.00002 0.00045 -0.00180 -0.00134 -2.12092 D80 1.00643 0.00002 0.00023 -0.00073 -0.00050 1.00593 D81 0.01782 -0.00007 0.00045 -0.00214 -0.00169 0.01613 D82 -3.13935 -0.00003 0.00023 -0.00107 -0.00085 -3.14020 D83 -0.00033 0.00006 -0.00010 0.00011 0.00001 -0.00032 D84 -3.13062 0.00003 -0.00021 0.00060 0.00039 -3.13023 D85 3.12448 0.00010 -0.00035 0.00128 0.00093 3.12541 D86 -0.00580 0.00008 -0.00046 0.00176 0.00131 -0.00450 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.011381 0.001800 NO RMS Displacement 0.002011 0.001200 NO Predicted change in Energy=-6.078511D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388672 -0.037464 0.928629 2 8 0 -0.776901 -0.432533 -0.355599 3 6 0 -0.120604 0.353692 -1.307959 4 6 0 0.810474 1.343390 -0.646828 5 6 0 0.627449 1.079324 0.869046 6 1 0 1.860347 1.127028 -0.974564 7 1 0 1.582251 0.727932 1.339417 8 8 0 -0.388534 0.107861 -2.472334 9 8 0 -0.902381 -0.651496 1.849271 10 6 0 -1.181035 2.797170 0.934530 11 6 0 0.151897 2.365670 1.561618 12 6 0 0.461068 2.805670 -0.960723 13 6 0 -0.998102 3.059499 -0.557213 14 1 0 -1.945080 1.993906 1.098918 15 1 0 -1.545348 3.721162 1.450168 16 1 0 -1.670425 2.393034 -1.156837 17 1 0 -1.265784 4.118352 -0.801574 18 1 0 0.618168 3.018083 -2.047222 19 1 0 0.038435 2.196613 2.661129 20 6 0 1.328459 3.657269 -0.074191 21 1 0 2.001527 4.393078 -0.522100 22 6 0 1.167575 3.427879 1.240298 23 1 0 1.689194 3.940949 2.052423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398586 0.000000 3 C 2.286305 1.398523 0.000000 4 C 2.413871 2.399683 1.511126 0.000000 5 C 1.511049 2.399514 2.413603 1.549550 0.000000 6 H 3.168008 3.125768 2.152526 1.120918 2.218380 7 H 2.153861 3.128156 3.169917 2.218017 1.120881 8 O 3.404067 2.218879 1.219831 2.509308 3.625022 9 O 1.220047 2.219266 3.404363 3.625460 2.509375 10 C 2.943301 3.501248 3.481932 2.929211 2.495174 11 C 2.543215 3.516863 3.515222 2.521114 1.536389 12 C 3.517830 3.519191 2.543838 1.535864 2.521113 13 C 3.488597 3.504834 2.941940 2.494796 2.932187 14 H 2.564736 3.060697 3.436869 3.326241 2.739928 15 H 3.967010 4.593962 4.580067 3.949821 3.469590 16 H 3.449548 3.069885 2.565872 2.741664 3.333206 17 H 4.586255 4.598745 3.967433 3.469179 3.951075 18 H 4.382440 4.088344 2.862040 2.191502 3.501927 19 H 2.859209 4.083850 4.378963 3.502373 2.192449 20 C 4.195860 4.608493 3.812557 2.439315 2.833181 21 H 5.239024 5.570808 4.630081 3.276394 3.847641 22 C 3.811514 4.607673 4.195670 2.834406 2.438293 23 H 4.626901 5.568441 5.237934 3.847781 3.273619 6 7 8 9 10 6 H 0.000000 7 H 2.364555 0.000000 8 O 2.887817 4.335658 0.000000 9 O 4.332420 2.887243 4.417798 0.000000 10 C 3.960305 3.475835 4.412161 3.578784 0.000000 11 C 3.299281 2.185743 4.654303 3.208978 1.534972 12 C 2.185410 3.296164 3.207018 4.659084 2.507700 13 C 3.475537 3.961266 3.570915 4.424004 1.525640 14 H 4.419512 3.755343 4.328261 2.940817 1.120724 15 H 4.920123 4.330539 5.457123 4.437660 1.119093 16 H 3.755310 4.425354 2.931858 4.346923 2.185554 17 H 4.330201 4.918343 4.432274 5.469049 2.183292 18 H 2.503936 4.200425 3.108628 5.564220 3.489524 19 H 4.204954 2.507452 5.558564 3.107406 2.197480 20 C 2.737827 3.262471 4.614917 5.219369 2.838106 21 H 3.300264 4.132110 5.280047 6.285206 3.846738 22 C 3.267945 2.733403 5.218011 4.614853 2.450970 23 H 4.136435 3.292915 6.283546 5.277129 3.285747 11 12 13 14 15 11 C 0.000000 12 C 2.579030 0.000000 13 C 2.508653 1.535065 0.000000 14 H 2.179361 3.269653 2.185183 0.000000 15 H 2.174952 3.267450 2.183313 1.807367 0.000000 16 H 3.272859 2.179906 1.120600 2.307199 2.928489 17 H 3.265944 2.174966 1.119168 2.930287 2.303532 18 H 3.696861 1.118158 2.198675 4.185376 4.172153 19 H 1.118203 3.696943 3.489513 2.532968 2.509789 20 C 2.393407 1.504502 2.450209 3.854740 3.253693 21 H 3.445779 2.255054 3.282901 4.894837 4.113591 22 C 1.504372 2.393907 2.838469 3.429998 2.736788 23 H 2.255145 3.446187 3.848209 4.231796 3.297466 16 17 18 19 20 16 H 0.000000 17 H 1.807393 0.000000 18 H 2.533995 2.512271 0.000000 19 H 4.187559 4.169458 4.814506 0.000000 20 C 3.429828 2.733455 2.192241 3.358520 0.000000 21 H 4.229220 3.290729 2.475942 4.337180 1.093187 22 C 3.856346 3.250728 3.358209 2.193110 1.344019 23 H 4.897187 4.112015 4.336573 2.477547 2.175567 21 22 23 21 H 0.000000 22 C 2.175577 0.000000 23 H 2.632516 1.093103 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 1.413398 1.141853 -0.195853 2 8 0 2.146167 -0.003118 0.132979 3 6 0 1.409041 -1.144446 -0.198506 4 6 0 0.086547 -0.772932 -0.828180 5 6 0 0.088898 0.776612 -0.824794 6 1 0 0.056630 -1.178353 -1.872784 7 1 0 0.056097 1.186197 -1.867644 8 8 0 1.944128 -2.211342 0.053293 9 8 0 1.954713 2.206443 0.053430 10 6 0 -1.024459 0.758345 1.408141 11 6 0 -1.119888 1.291186 -0.028213 12 6 0 -1.125681 -1.287819 -0.038070 13 6 0 -1.029888 -0.767276 1.402862 14 1 0 -0.086239 1.143830 1.884761 15 1 0 -1.889868 1.148365 2.000864 16 1 0 -0.096185 -1.163342 1.879385 17 1 0 -1.900172 -1.155118 1.989991 18 1 0 -1.156434 -2.405372 -0.058233 19 1 0 -1.144749 2.409074 -0.037384 20 6 0 -2.344713 -0.664914 -0.662151 21 1 0 -3.138222 -1.305920 -1.055233 22 6 0 -2.341678 0.679092 -0.657267 23 1 0 -3.130385 1.326577 -1.049159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960917 0.9033075 0.6743976 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 475.3720978504 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) = -0.159907053455 A.U. after 11 cycles Convg = 0.5099D-08 -V/T = 0.9966 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 0.000099762 -0.000252406 0.000032053 2 8 0.000056417 0.000005327 0.000125206 3 6 -0.000218057 0.000275871 0.000248586 4 6 -0.000000134 -0.000265301 0.000127171 5 6 -0.000228203 0.000140464 -0.000057062 6 1 0.000087094 0.000020347 0.000117418 7 1 -0.000001148 -0.000046210 -0.000024166 8 8 0.000080478 -0.000111375 -0.000099401 9 8 0.000101801 0.000243120 -0.000330922 10 6 -0.000129470 -0.000030212 -0.000160241 11 6 0.000154486 -0.000110394 -0.000070504 12 6 0.000037321 0.000146928 0.000025083 13 6 0.000031236 0.000008757 0.000151665 14 1 0.000001008 0.000013576 0.000004432 15 1 0.000000092 0.000050628 -0.000001908 16 1 0.000005058 -0.000031083 0.000000265 17 1 -0.000011670 0.000001203 0.000005383 18 1 -0.000116490 -0.000001403 -0.000014969 19 1 0.000063086 -0.000011880 -0.000046242 20 6 -0.000052532 0.000077560 -0.000089544 21 1 0.000076542 -0.000103328 0.000023729 22 6 -0.000003131 -0.000075174 0.000026732 23 1 -0.000033546 0.000054983 0.000007233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330922 RMS 0.000112507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000414936 RMS 0.000056154 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 9 10 11 12 13 14 DE= -5.63D-06 DEPred=-6.08D-06 R= 9.26D-01 SS= 1.41D+00 RLast= 2.80D-02 DXNew= 3.0908D+00 8.3956D-02 Trust test= 9.26D-01 RLast= 2.80D-02 DXMaxT set to 1.84D+00 ITU= 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00368 0.00599 0.00812 0.01664 0.02013 Eigenvalues --- 0.02494 0.02647 0.02894 0.03311 0.03455 Eigenvalues --- 0.03757 0.04233 0.04721 0.04890 0.05017 Eigenvalues --- 0.05091 0.05290 0.05519 0.05859 0.05909 Eigenvalues --- 0.06670 0.06841 0.07480 0.07849 0.07977 Eigenvalues --- 0.08544 0.09085 0.09134 0.09684 0.11528 Eigenvalues --- 0.12382 0.13912 0.15802 0.15964 0.17234 Eigenvalues --- 0.19089 0.19432 0.22742 0.23480 0.25220 Eigenvalues --- 0.28994 0.30684 0.31852 0.32336 0.35332 Eigenvalues --- 0.35662 0.36807 0.36988 0.37192 0.37228 Eigenvalues --- 0.37231 0.37236 0.37292 0.37455 0.37849 Eigenvalues --- 0.38713 0.40902 0.48314 0.51276 0.62148 Eigenvalues --- 0.74608 0.92006 0.96650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.94780119D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96170 0.09817 -0.03316 -0.01374 -0.01297 Iteration 1 RMS(Cart)= 0.00147510 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64294 -0.00021 0.00018 -0.00029 -0.00011 2.64284 R2 2.85547 -0.00013 0.00017 -0.00037 -0.00020 2.85527 R3 2.30556 -0.00041 -0.00003 -0.00022 -0.00025 2.30531 R4 2.64282 -0.00010 0.00015 -0.00045 -0.00030 2.64253 R5 2.85561 -0.00008 0.00015 -0.00027 -0.00012 2.85549 R6 2.30515 0.00010 0.00015 -0.00022 -0.00007 2.30508 R7 2.92822 -0.00023 -0.00005 -0.00141 -0.00146 2.92676 R8 2.11823 0.00004 -0.00007 0.00002 -0.00005 2.11817 R9 2.90236 0.00008 0.00008 0.00058 0.00066 2.90302 R10 2.11816 0.00000 -0.00002 -0.00004 -0.00006 2.11810 R11 2.90335 -0.00011 0.00023 -0.00025 -0.00002 2.90334 R12 2.90068 0.00012 -0.00036 0.00029 -0.00007 2.90061 R13 2.88304 -0.00014 0.00005 -0.00041 -0.00036 2.88268 R14 2.11786 -0.00001 0.00003 -0.00008 -0.00005 2.11782 R15 2.11478 0.00004 -0.00004 0.00010 0.00006 2.11483 R16 2.11310 -0.00005 0.00005 -0.00018 -0.00013 2.11297 R17 2.84285 -0.00004 0.00005 -0.00014 -0.00009 2.84276 R18 2.90085 -0.00002 0.00002 0.00017 0.00019 2.90104 R19 2.11301 0.00000 -0.00001 0.00005 0.00004 2.11305 R20 2.84310 -0.00006 -0.00003 -0.00018 -0.00021 2.84289 R21 2.11763 0.00002 0.00000 0.00005 0.00005 2.11768 R22 2.11492 0.00000 -0.00001 0.00001 0.00000 2.11492 R23 2.06582 -0.00003 0.00005 0.00003 0.00007 2.06590 R24 2.53983 -0.00001 0.00002 0.00019 0.00021 2.54004 R25 2.06567 0.00002 0.00001 0.00000 0.00001 2.06568 A1 1.93824 0.00009 0.00002 -0.00003 -0.00001 1.93823 A2 2.01956 -0.00008 -0.00006 -0.00013 -0.00020 2.01936 A3 2.32522 -0.00001 0.00006 0.00019 0.00024 2.32546 A4 1.91370 -0.00008 -0.00006 -0.00019 -0.00025 1.91345 A5 1.93843 0.00002 -0.00001 -0.00008 -0.00010 1.93833 A6 2.01933 -0.00001 0.00004 0.00012 0.00015 2.01949 A7 2.32532 -0.00001 -0.00004 -0.00008 -0.00012 2.32520 A8 1.81689 -0.00001 0.00006 0.00016 0.00022 1.81711 A9 1.89944 0.00005 0.00006 0.00050 0.00057 1.90001 A10 1.97575 -0.00003 -0.00009 -0.00030 -0.00038 1.97536 A11 1.94310 -0.00004 0.00019 -0.00048 -0.00029 1.94281 A12 1.91274 0.00003 -0.00009 -0.00007 -0.00015 1.91258 A13 1.91463 0.00001 -0.00012 0.00016 0.00004 1.91467 A14 1.81724 -0.00003 -0.00001 0.00008 0.00007 1.81731 A15 1.90136 -0.00002 0.00005 -0.00048 -0.00043 1.90093 A16 1.97456 0.00004 -0.00010 0.00047 0.00037 1.97492 A17 1.94264 -0.00001 0.00000 -0.00062 -0.00062 1.94202 A18 1.91226 0.00001 0.00005 0.00039 0.00044 1.91270 A19 1.91450 0.00001 0.00001 0.00013 0.00014 1.91464 A20 1.92162 -0.00003 -0.00001 -0.00033 -0.00033 1.92129 A21 1.90774 0.00000 0.00010 0.00017 0.00027 1.90800 A22 1.90346 0.00003 -0.00006 0.00013 0.00007 1.90352 A23 1.92667 0.00002 -0.00002 0.00010 0.00008 1.92675 A24 1.92580 -0.00001 0.00002 -0.00008 -0.00006 1.92574 A25 1.87786 0.00000 -0.00003 0.00001 -0.00002 1.87784 A26 1.89651 0.00000 -0.00003 0.00000 -0.00002 1.89649 A27 1.92631 -0.00002 -0.00001 -0.00056 -0.00057 1.92574 A28 1.86075 0.00001 0.00002 0.00021 0.00023 1.86098 A29 1.93488 0.00001 -0.00004 0.00051 0.00047 1.93535 A30 1.87605 0.00001 0.00003 -0.00013 -0.00010 1.87595 A31 1.96630 -0.00002 0.00003 -0.00004 -0.00001 1.96629 A32 1.89648 -0.00002 0.00000 -0.00017 -0.00017 1.89631 A33 1.92569 0.00004 -0.00003 0.00023 0.00020 1.92589 A34 1.86223 -0.00004 0.00002 -0.00058 -0.00056 1.86167 A35 1.93645 -0.00004 0.00001 -0.00061 -0.00060 1.93585 A36 1.87500 0.00005 0.00003 0.00057 0.00060 1.87561 A37 1.96496 0.00001 -0.00003 0.00055 0.00052 1.96548 A38 1.92044 0.00001 0.00001 0.00027 0.00028 1.92072 A39 1.92730 -0.00002 0.00002 -0.00028 -0.00026 1.92704 A40 1.92569 0.00001 -0.00002 -0.00008 -0.00010 1.92559 A41 1.90848 0.00000 0.00001 -0.00030 -0.00029 1.90819 A42 1.90329 -0.00001 -0.00001 0.00028 0.00027 1.90357 A43 1.87796 0.00001 -0.00001 0.00010 0.00010 1.87805 A44 2.08808 0.00003 0.00003 0.00041 0.00044 2.08852 A45 1.99400 -0.00003 -0.00002 -0.00019 -0.00022 1.99379 A46 2.20099 0.00000 -0.00001 -0.00020 -0.00020 2.20079 A47 1.99350 0.00000 -0.00001 0.00001 0.00000 1.99350 A48 2.08852 0.00001 0.00004 0.00018 0.00023 2.08875 A49 2.20111 -0.00001 -0.00003 -0.00020 -0.00023 2.20088 D1 -0.02188 0.00001 -0.00031 -0.00237 -0.00268 -0.02456 D2 3.13679 -0.00003 -0.00020 -0.00421 -0.00441 3.13238 D3 0.01187 -0.00004 0.00027 0.00159 0.00185 0.01372 D4 -2.06234 0.00000 0.00025 0.00249 0.00274 -2.05960 D5 2.08670 -0.00002 0.00027 0.00235 0.00262 2.08932 D6 3.13234 0.00002 0.00013 0.00385 0.00398 3.13632 D7 1.05813 0.00005 0.00012 0.00475 0.00487 1.06300 D8 -1.07602 0.00003 0.00014 0.00462 0.00475 -1.07126 D9 0.02309 0.00002 0.00021 0.00219 0.00240 0.02549 D10 -3.13184 -0.00007 -0.00042 -0.00099 -0.00141 -3.13325 D11 -0.01484 -0.00005 -0.00005 -0.00113 -0.00117 -0.01601 D12 2.05881 -0.00008 0.00023 -0.00136 -0.00113 2.05768 D13 -2.09065 -0.00006 0.00007 -0.00100 -0.00093 -2.09157 D14 -3.13994 0.00007 0.00074 0.00280 0.00354 -3.13640 D15 -1.06629 0.00004 0.00102 0.00257 0.00359 -1.06270 D16 1.06744 0.00006 0.00086 0.00293 0.00379 1.07122 D17 0.00170 0.00005 -0.00013 -0.00026 -0.00039 0.00131 D18 2.04750 0.00001 -0.00007 -0.00108 -0.00116 2.04635 D19 -2.11517 0.00001 -0.00003 -0.00106 -0.00109 -2.11626 D20 -2.04186 0.00002 -0.00033 -0.00072 -0.00105 -2.04290 D21 0.00394 -0.00002 -0.00028 -0.00154 -0.00181 0.00213 D22 2.12446 -0.00002 -0.00023 -0.00151 -0.00175 2.12271 D23 2.12002 0.00002 -0.00024 -0.00055 -0.00079 2.11923 D24 -2.11736 -0.00002 -0.00019 -0.00138 -0.00156 -2.11892 D25 0.00315 -0.00002 -0.00015 -0.00135 -0.00149 0.00166 D26 0.97532 0.00000 0.00010 0.00094 0.00104 0.97635 D27 -1.15129 0.00003 0.00010 0.00166 0.00176 -1.14953 D28 2.99214 0.00003 0.00014 0.00123 0.00136 2.99350 D29 -1.04429 0.00001 0.00013 0.00096 0.00109 -1.04321 D30 3.11228 0.00004 0.00014 0.00168 0.00182 3.11410 D31 0.97252 0.00004 0.00017 0.00124 0.00142 0.97394 D32 3.10056 0.00004 0.00003 0.00150 0.00153 3.10208 D33 0.97395 0.00007 0.00004 0.00222 0.00226 0.97621 D34 -1.16581 0.00007 0.00007 0.00178 0.00186 -1.16395 D35 -0.97932 0.00002 0.00020 0.00031 0.00051 -0.97881 D36 1.14575 0.00002 0.00013 0.00060 0.00072 1.14647 D37 -2.99661 0.00000 0.00017 0.00035 0.00052 -2.99610 D38 1.03970 0.00001 0.00016 0.00094 0.00110 1.04081 D39 -3.11841 0.00002 0.00009 0.00123 0.00132 -3.11709 D40 -0.97759 -0.00001 0.00013 0.00098 0.00111 -0.97648 D41 -3.10612 0.00001 0.00020 0.00052 0.00071 -3.10541 D42 -0.98105 0.00002 0.00012 0.00080 0.00093 -0.98012 D43 1.15978 -0.00001 0.00016 0.00056 0.00072 1.16050 D44 -1.04846 -0.00002 0.00006 0.00087 0.00093 -1.04753 D45 3.11490 0.00000 0.00011 0.00124 0.00135 3.11625 D46 0.95890 0.00001 0.00008 0.00105 0.00113 0.96003 D47 1.07072 -0.00002 0.00009 0.00090 0.00099 1.07171 D48 -1.04911 0.00000 0.00015 0.00127 0.00142 -1.04770 D49 3.07808 0.00001 0.00011 0.00108 0.00120 3.07928 D50 3.11937 0.00000 0.00008 0.00109 0.00116 3.12053 D51 0.99954 0.00001 0.00013 0.00145 0.00159 1.00112 D52 -1.15646 0.00002 0.00010 0.00127 0.00137 -1.15509 D53 0.00238 -0.00001 -0.00009 -0.00136 -0.00145 0.00093 D54 2.11081 -0.00002 -0.00006 -0.00174 -0.00180 2.10901 D55 -2.09853 -0.00002 -0.00007 -0.00183 -0.00190 -2.10044 D56 -2.10546 0.00000 -0.00019 -0.00143 -0.00162 -2.10708 D57 0.00296 -0.00001 -0.00016 -0.00181 -0.00197 0.00099 D58 2.07681 -0.00001 -0.00018 -0.00190 -0.00208 2.07473 D59 2.10434 -0.00001 -0.00016 -0.00146 -0.00162 2.10272 D60 -2.07043 -0.00001 -0.00013 -0.00184 -0.00197 -2.07239 D61 0.00342 -0.00001 -0.00014 -0.00193 -0.00207 0.00134 D62 1.02678 0.00001 -0.00012 -0.00059 -0.00071 1.02607 D63 -2.12568 0.00001 -0.00020 -0.00087 -0.00107 -2.12675 D64 -1.00422 -0.00001 -0.00012 -0.00064 -0.00075 -1.00497 D65 2.12651 -0.00001 -0.00019 -0.00092 -0.00111 2.12540 D66 -3.14088 -0.00002 -0.00011 -0.00116 -0.00127 3.14104 D67 -0.01015 -0.00002 -0.00018 -0.00145 -0.00163 -0.01178 D68 1.04613 -0.00004 0.00012 0.00061 0.00073 1.04686 D69 -1.07356 -0.00002 0.00008 0.00098 0.00106 -1.07250 D70 -3.12266 -0.00002 0.00009 0.00086 0.00095 -3.12171 D71 -3.11702 -0.00003 0.00009 0.00040 0.00049 -3.11653 D72 1.04647 -0.00001 0.00005 0.00077 0.00082 1.04729 D73 -1.00263 -0.00001 0.00006 0.00065 0.00071 -1.00192 D74 -0.96240 -0.00001 0.00009 0.00108 0.00116 -0.96124 D75 -3.08209 0.00002 0.00005 0.00144 0.00149 -3.08060 D76 1.15199 0.00001 0.00006 0.00133 0.00138 1.15338 D77 2.13108 -0.00002 -0.00033 -0.00192 -0.00224 2.12883 D78 -1.02526 0.00001 -0.00017 -0.00056 -0.00072 -1.02598 D79 -2.12092 -0.00004 -0.00031 -0.00212 -0.00243 -2.12335 D80 1.00593 -0.00001 -0.00015 -0.00076 -0.00091 1.00502 D81 0.01613 -0.00004 -0.00029 -0.00214 -0.00243 0.01371 D82 -3.14020 -0.00001 -0.00013 -0.00078 -0.00091 -3.14111 D83 -0.00032 0.00003 0.00008 0.00048 0.00056 0.00024 D84 -3.13023 0.00003 0.00016 0.00079 0.00094 -3.12928 D85 3.12541 0.00006 0.00025 0.00196 0.00220 3.12761 D86 -0.00450 0.00006 0.00033 0.00226 0.00259 -0.00191 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007816 0.001800 NO RMS Displacement 0.001475 0.001200 NO Predicted change in Energy=-1.963329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389338 -0.037081 0.927507 2 8 0 -0.775271 -0.433627 -0.356896 3 6 0 -0.119750 0.353812 -1.308556 4 6 0 0.810624 1.343515 -0.646590 5 6 0 0.626924 1.079461 0.868413 6 1 0 1.860948 1.127962 -0.973316 7 1 0 1.581532 0.727152 1.338419 8 8 0 -0.384398 0.106169 -2.473258 9 8 0 -0.906256 -0.648780 1.847734 10 6 0 -1.180990 2.797760 0.935571 11 6 0 0.152215 2.365753 1.561641 12 6 0 0.460393 2.805955 -0.960533 13 6 0 -0.998811 3.058991 -0.556262 14 1 0 -1.945607 1.995294 1.101028 15 1 0 -1.544169 3.722439 1.450841 16 1 0 -1.670738 2.391186 -1.154892 17 1 0 -1.267804 4.117346 -0.801341 18 1 0 0.616118 3.018339 -2.047255 19 1 0 0.039865 2.195910 2.661074 20 6 0 1.328465 3.657241 -0.074554 21 1 0 2.002936 4.391799 -0.522498 22 6 0 1.167754 3.427955 1.240089 23 1 0 1.689334 3.941515 2.051939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398529 0.000000 3 C 2.285926 1.398365 0.000000 4 C 2.413242 2.399421 1.511062 0.000000 5 C 1.510942 2.399368 2.413149 1.548775 0.000000 6 H 3.167687 3.125409 2.152872 1.120889 2.217461 7 H 2.153422 3.126662 3.168631 2.216858 1.120849 8 O 3.403785 2.218818 1.219793 2.509148 3.624477 9 O 1.219917 2.218972 3.403814 3.624717 2.509288 10 C 2.943314 3.503847 3.483564 2.929947 2.495118 11 C 2.543426 3.518173 3.515665 2.520864 1.536379 12 C 3.517043 3.519394 2.543755 1.536214 2.520626 13 C 3.486931 3.505439 2.942225 2.495009 2.931084 14 H 2.565664 3.065109 3.440104 3.328032 2.740580 15 H 3.967556 4.596956 4.581582 3.950132 3.469611 16 H 3.445990 3.068913 2.565164 2.741011 3.330711 17 H 4.584745 4.599074 3.967302 3.469575 3.950547 18 H 4.381295 4.087708 2.861273 2.191970 3.501498 19 H 2.859321 4.084979 4.379129 3.501612 2.191970 20 C 4.195591 4.608755 3.812182 2.438998 2.833072 21 H 5.238365 5.570512 4.629149 3.275521 3.847028 22 C 3.811655 4.608419 4.195666 2.834076 2.438455 23 H 4.627575 5.569437 5.238065 3.847569 3.274263 6 7 8 9 10 6 H 0.000000 7 H 2.362803 0.000000 8 O 2.887120 4.333518 0.000000 9 O 4.332730 2.888197 4.417381 0.000000 10 C 3.960487 3.475806 4.415805 3.575773 0.000000 11 C 3.298166 2.185815 4.655543 3.207744 1.534936 12 C 2.185722 3.295990 3.207936 4.657176 2.507870 13 C 3.475777 3.960487 3.573728 4.419879 1.525450 14 H 4.420977 3.755696 4.333785 2.937507 1.120699 15 H 4.919621 4.330634 5.460864 4.435314 1.119122 16 H 3.755197 4.422992 2.934972 4.340689 2.185221 17 H 4.330714 4.918405 4.434552 5.464821 2.183051 18 H 2.505289 4.200518 3.108576 5.562043 3.489342 19 H 4.203053 2.506672 5.559531 3.106272 2.197742 20 C 2.736524 3.262814 4.614953 5.218332 2.838384 21 H 3.297883 4.131614 5.279342 6.284015 3.847637 22 C 3.266443 2.734085 5.218466 4.614165 2.450811 23 H 4.134937 3.294369 6.283920 5.277272 3.285302 11 12 13 14 15 11 C 0.000000 12 C 2.578780 0.000000 13 C 2.508177 1.535167 0.000000 14 H 2.179510 3.270481 2.185060 0.000000 15 H 2.174993 3.266946 2.183127 1.807361 0.000000 16 H 3.271598 2.179800 1.120628 2.306829 2.928839 17 H 3.266224 2.175260 1.119168 2.929425 2.303183 18 H 3.696648 1.118179 2.198342 4.185780 4.171244 19 H 1.118134 3.696625 3.489271 2.533000 2.510801 20 C 2.393457 1.504392 2.450746 3.855335 3.253168 21 H 3.445819 2.255264 3.284509 4.895924 4.113887 22 C 1.504323 2.393737 2.838488 3.429997 2.735994 23 H 2.255250 3.445980 3.848075 4.231407 3.296187 16 17 18 19 20 16 H 0.000000 17 H 1.807480 0.000000 18 H 2.533643 2.511829 0.000000 19 H 4.186393 4.170161 4.814232 0.000000 20 C 3.430050 2.735056 2.192529 3.358518 0.000000 21 H 4.230633 3.294059 2.476800 4.337132 1.093225 22 C 3.855886 3.251868 3.358380 2.193005 1.344130 23 H 4.896669 4.113002 4.336754 2.477687 2.175548 21 22 23 21 H 0.000000 22 C 2.175601 0.000000 23 H 2.632267 1.093110 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 1.411910 1.142667 -0.197021 2 8 0 2.146992 -0.000819 0.131580 3 6 0 1.410453 -1.143258 -0.196704 4 6 0 0.087576 -0.773936 -0.826709 5 6 0 0.088120 0.774839 -0.825691 6 1 0 0.057311 -1.180669 -1.870761 7 1 0 0.055909 1.182133 -1.869423 8 8 0 1.947820 -2.209305 0.053647 9 8 0 1.950501 2.208075 0.054022 10 6 0 -1.026498 0.760937 1.406583 11 6 0 -1.121832 1.289855 -0.031188 12 6 0 -1.123971 -1.288922 -0.034942 13 6 0 -1.028538 -0.764511 1.404719 14 1 0 -0.089693 1.149649 1.883309 15 1 0 -1.893440 1.150312 1.997541 16 1 0 -0.093414 -1.157176 1.881337 17 1 0 -1.897398 -1.152864 1.993618 18 1 0 -1.152703 -2.406608 -0.051581 19 1 0 -1.147809 2.407616 -0.043866 20 6 0 -2.343556 -0.669523 -0.661161 21 1 0 -3.135322 -1.312398 -1.054810 22 6 0 -2.342571 0.674606 -0.659082 23 1 0 -3.132509 1.319866 -1.052182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962918 0.9032478 0.6744382 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 475.3818344980 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) = -0.159908552457 A.U. after 11 cycles Convg = 0.3884D-08 -V/T = 0.9966 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 -0.000052648 -0.000082808 0.000019267 2 8 -0.000119031 0.000018487 0.000102052 3 6 0.000233266 -0.000035790 0.000108850 4 6 -0.000138272 0.000182685 -0.000298508 5 6 -0.000117447 0.000058215 0.000297772 6 1 0.000075124 0.000005590 0.000020761 7 1 0.000047423 -0.000038863 0.000073379 8 8 -0.000077659 -0.000017546 -0.000200791 9 8 0.000069621 0.000032898 -0.000071204 10 6 -0.000118461 -0.000019971 -0.000059549 11 6 0.000127602 -0.000138256 -0.000008306 12 6 0.000024891 0.000010718 -0.000021222 13 6 0.000079229 0.000006929 0.000039209 14 1 0.000006102 -0.000003213 0.000019755 15 1 0.000004890 0.000033841 0.000012369 16 1 0.000002929 -0.000006875 -0.000022476 17 1 0.000015283 -0.000004941 -0.000016529 18 1 -0.000058560 -0.000012702 0.000020313 19 1 0.000015717 0.000022661 0.000005871 20 6 -0.000035370 0.000068693 0.000048828 21 1 -0.000005763 -0.000081878 0.000017978 22 6 0.000043375 -0.000014471 -0.000102040 23 1 -0.000022240 0.000016597 0.000014221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298508 RMS 0.000086966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000240769 RMS 0.000036921 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -1.50D-06 DEPred=-1.96D-06 R= 7.64D-01 SS= 1.41D+00 RLast= 1.75D-02 DXNew= 3.0908D+00 5.2389D-02 Trust test= 7.64D-01 RLast= 1.75D-02 DXMaxT set to 1.84D+00 ITU= 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00312 0.00681 0.00753 0.01802 0.02013 Eigenvalues --- 0.02473 0.02670 0.02855 0.03278 0.03480 Eigenvalues --- 0.03696 0.04215 0.04743 0.04950 0.05014 Eigenvalues --- 0.05087 0.05260 0.05517 0.05876 0.05998 Eigenvalues --- 0.06642 0.06855 0.07517 0.07856 0.07986 Eigenvalues --- 0.08622 0.09075 0.09157 0.09679 0.11588 Eigenvalues --- 0.12404 0.14030 0.15872 0.15967 0.17461 Eigenvalues --- 0.19395 0.20378 0.22968 0.23595 0.25245 Eigenvalues --- 0.29529 0.30473 0.32112 0.32261 0.35366 Eigenvalues --- 0.36113 0.36759 0.37074 0.37186 0.37231 Eigenvalues --- 0.37233 0.37249 0.37333 0.37475 0.38476 Eigenvalues --- 0.38902 0.41542 0.49351 0.51179 0.61661 Eigenvalues --- 0.74495 0.93874 0.95635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.20432947D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82965 0.20649 -0.04319 0.00847 -0.00143 Iteration 1 RMS(Cart)= 0.00074984 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64284 -0.00001 0.00003 -0.00009 -0.00006 2.64278 R2 2.85527 0.00001 0.00001 0.00002 0.00003 2.85530 R3 2.30531 -0.00010 0.00005 -0.00016 -0.00011 2.30520 R4 2.64253 0.00012 0.00000 0.00019 0.00019 2.64272 R5 2.85549 0.00001 0.00001 -0.00001 0.00000 2.85549 R6 2.30508 0.00021 -0.00002 0.00029 0.00026 2.30534 R7 2.92676 0.00024 0.00016 0.00065 0.00082 2.92758 R8 2.11817 0.00006 0.00000 0.00007 0.00007 2.11824 R9 2.90302 -0.00007 -0.00008 0.00018 0.00009 2.90311 R10 2.11810 0.00008 0.00000 0.00012 0.00012 2.11822 R11 2.90334 -0.00011 0.00000 -0.00023 -0.00023 2.90311 R12 2.90061 0.00009 0.00007 0.00045 0.00052 2.90112 R13 2.88268 0.00002 0.00005 -0.00007 -0.00002 2.88266 R14 2.11782 0.00000 0.00001 -0.00003 -0.00002 2.11779 R15 2.11483 0.00003 -0.00001 0.00008 0.00007 2.11491 R16 2.11297 0.00000 0.00002 -0.00006 -0.00004 2.11293 R17 2.84276 0.00002 0.00000 -0.00006 -0.00006 2.84270 R18 2.90104 -0.00006 -0.00008 -0.00023 -0.00031 2.90073 R19 2.11305 -0.00003 0.00000 -0.00007 -0.00007 2.11298 R20 2.84289 -0.00001 0.00003 -0.00017 -0.00015 2.84274 R21 2.11768 0.00001 -0.00001 0.00006 0.00005 2.11773 R22 2.11492 0.00000 0.00000 -0.00001 -0.00001 2.11491 R23 2.06590 -0.00007 0.00000 -0.00011 -0.00012 2.06578 R24 2.54004 -0.00004 -0.00002 -0.00003 -0.00005 2.53999 R25 2.06568 0.00001 0.00000 0.00001 0.00001 2.06569 A1 1.93823 0.00002 -0.00001 0.00013 0.00012 1.93835 A2 2.01936 0.00000 0.00003 -0.00014 -0.00011 2.01925 A3 2.32546 -0.00002 -0.00002 0.00000 -0.00002 2.32544 A4 1.91345 0.00003 0.00003 0.00005 0.00009 1.91353 A5 1.93833 -0.00001 0.00002 0.00002 0.00005 1.93838 A6 2.01949 0.00000 -0.00002 0.00006 0.00004 2.01952 A7 2.32520 0.00001 0.00001 -0.00007 -0.00006 2.32514 A8 1.81711 -0.00002 -0.00004 -0.00004 -0.00008 1.81703 A9 1.90001 0.00000 -0.00012 0.00036 0.00024 1.90024 A10 1.97536 0.00004 0.00010 0.00005 0.00015 1.97552 A11 1.94281 -0.00001 0.00004 -0.00019 -0.00014 1.94267 A12 1.91258 -0.00001 0.00002 -0.00011 -0.00009 1.91249 A13 1.91467 -0.00001 -0.00001 -0.00007 -0.00007 1.91459 A14 1.81731 -0.00002 0.00000 -0.00013 -0.00013 1.81718 A15 1.90093 -0.00001 0.00009 -0.00018 -0.00009 1.90083 A16 1.97492 0.00004 -0.00009 0.00023 0.00014 1.97506 A17 1.94202 0.00003 0.00006 -0.00001 0.00005 1.94207 A18 1.91270 -0.00003 -0.00005 -0.00003 -0.00008 1.91262 A19 1.91464 -0.00001 -0.00001 0.00011 0.00010 1.91474 A20 1.92129 -0.00002 0.00004 -0.00023 -0.00019 1.92110 A21 1.90800 -0.00001 -0.00006 0.00005 -0.00001 1.90800 A22 1.90352 0.00001 0.00001 -0.00011 -0.00009 1.90343 A23 1.92675 0.00003 -0.00002 0.00027 0.00025 1.92700 A24 1.92574 -0.00001 0.00002 -0.00005 -0.00003 1.92571 A25 1.87784 0.00000 0.00000 0.00008 0.00008 1.87792 A26 1.89649 0.00002 -0.00002 -0.00005 -0.00007 1.89642 A27 1.92574 -0.00001 0.00008 -0.00012 -0.00004 1.92570 A28 1.86098 0.00000 -0.00001 0.00024 0.00022 1.86121 A29 1.93535 0.00001 -0.00006 0.00023 0.00017 1.93552 A30 1.87595 -0.00003 -0.00001 -0.00019 -0.00020 1.87575 A31 1.96629 0.00001 0.00002 -0.00011 -0.00008 1.96621 A32 1.89631 0.00002 0.00003 0.00000 0.00003 1.89634 A33 1.92589 0.00000 -0.00002 0.00011 0.00009 1.92598 A34 1.86167 -0.00002 0.00008 -0.00040 -0.00032 1.86135 A35 1.93585 -0.00002 0.00007 -0.00038 -0.00031 1.93554 A36 1.87561 -0.00001 -0.00007 0.00032 0.00024 1.87585 A37 1.96548 0.00002 -0.00008 0.00036 0.00027 1.96576 A38 1.92072 0.00004 -0.00004 0.00032 0.00028 1.92100 A39 1.92704 0.00000 0.00003 0.00000 0.00004 1.92708 A40 1.92559 0.00000 0.00002 0.00002 0.00004 1.92563 A41 1.90819 -0.00002 0.00004 -0.00025 -0.00021 1.90798 A42 1.90357 -0.00003 -0.00005 -0.00009 -0.00015 1.90342 A43 1.87805 0.00000 -0.00001 -0.00001 -0.00001 1.87804 A44 2.08852 -0.00002 -0.00006 0.00009 0.00003 2.08856 A45 1.99379 0.00002 0.00004 0.00001 0.00005 1.99384 A46 2.20079 0.00000 0.00002 -0.00009 -0.00007 2.20072 A47 1.99350 0.00002 -0.00001 0.00013 0.00012 1.99362 A48 2.08875 -0.00002 -0.00002 -0.00003 -0.00006 2.08869 A49 2.20088 0.00000 0.00003 -0.00010 -0.00007 2.20081 D1 -0.02456 0.00003 0.00047 0.00059 0.00106 -0.02350 D2 3.13238 0.00002 0.00077 0.00099 0.00176 3.13414 D3 0.01372 0.00000 -0.00023 0.00038 0.00015 0.01387 D4 -2.05960 -0.00002 -0.00035 0.00055 0.00020 -2.05940 D5 2.08932 -0.00003 -0.00033 0.00038 0.00005 2.08937 D6 3.13632 0.00000 -0.00061 -0.00011 -0.00071 3.13561 D7 1.06300 -0.00001 -0.00072 0.00006 -0.00066 1.06234 D8 -1.07126 -0.00002 -0.00070 -0.00011 -0.00082 -1.07208 D9 0.02549 -0.00004 -0.00052 -0.00137 -0.00190 0.02359 D10 -3.13325 0.00000 0.00048 -0.00110 -0.00062 -3.13387 D11 -0.01601 0.00003 0.00036 0.00155 0.00191 -0.01410 D12 2.05768 0.00002 0.00034 0.00148 0.00182 2.05950 D13 -2.09157 0.00003 0.00031 0.00168 0.00199 -2.08958 D14 -3.13640 -0.00002 -0.00088 0.00121 0.00033 -3.13607 D15 -1.06270 -0.00003 -0.00091 0.00114 0.00023 -1.06247 D16 1.07122 -0.00002 -0.00093 0.00134 0.00041 1.07163 D17 0.00131 -0.00002 -0.00007 -0.00111 -0.00118 0.00013 D18 2.04635 -0.00002 0.00006 -0.00140 -0.00134 2.04501 D19 -2.11626 -0.00004 0.00005 -0.00128 -0.00123 -2.11749 D20 -2.04290 0.00000 0.00007 -0.00141 -0.00134 -2.04425 D21 0.00213 -0.00001 0.00020 -0.00170 -0.00150 0.00063 D22 2.12271 -0.00002 0.00019 -0.00159 -0.00139 2.12132 D23 2.11923 0.00002 0.00003 -0.00113 -0.00109 2.11813 D24 -2.11892 0.00001 0.00017 -0.00142 -0.00125 -2.12018 D25 0.00166 -0.00001 0.00016 -0.00130 -0.00114 0.00051 D26 0.97635 0.00000 -0.00012 0.00076 0.00064 0.97700 D27 -1.14953 0.00001 -0.00021 0.00117 0.00096 -1.14857 D28 2.99350 -0.00001 -0.00015 0.00093 0.00077 2.99428 D29 -1.04321 0.00000 -0.00015 0.00086 0.00071 -1.04249 D30 3.11410 0.00002 -0.00024 0.00127 0.00103 3.11512 D31 0.97394 0.00000 -0.00018 0.00102 0.00084 0.97478 D32 3.10208 0.00002 -0.00021 0.00121 0.00100 3.10308 D33 0.97621 0.00003 -0.00030 0.00161 0.00131 0.97752 D34 -1.16395 0.00001 -0.00024 0.00137 0.00113 -1.16282 D35 -0.97881 0.00001 -0.00006 0.00092 0.00086 -0.97795 D36 1.14647 0.00002 -0.00010 0.00110 0.00099 1.14747 D37 -2.99610 0.00003 -0.00004 0.00105 0.00101 -2.99509 D38 1.04081 -0.00001 -0.00014 0.00087 0.00073 1.04154 D39 -3.11709 0.00001 -0.00018 0.00105 0.00087 -3.11623 D40 -0.97648 0.00002 -0.00012 0.00100 0.00088 -0.97560 D41 -3.10541 0.00000 -0.00010 0.00092 0.00081 -3.10459 D42 -0.98012 0.00001 -0.00014 0.00109 0.00095 -0.97918 D43 1.16050 0.00002 -0.00008 0.00104 0.00096 1.16146 D44 -1.04753 -0.00002 -0.00009 0.00043 0.00034 -1.04720 D45 3.11625 -0.00002 -0.00013 0.00047 0.00033 3.11658 D46 0.96003 -0.00002 -0.00012 0.00058 0.00046 0.96049 D47 1.07171 0.00000 -0.00013 0.00065 0.00052 1.07223 D48 -1.04770 0.00000 -0.00017 0.00069 0.00051 -1.04719 D49 3.07928 0.00000 -0.00016 0.00080 0.00064 3.07992 D50 3.12053 0.00000 -0.00015 0.00071 0.00055 3.12108 D51 1.00112 0.00000 -0.00020 0.00074 0.00055 1.00167 D52 -1.15509 0.00000 -0.00018 0.00086 0.00068 -1.15441 D53 0.00093 0.00000 0.00016 -0.00103 -0.00087 0.00006 D54 2.10901 0.00000 0.00021 -0.00113 -0.00093 2.10808 D55 -2.10044 0.00001 0.00023 -0.00113 -0.00089 -2.10133 D56 -2.10708 0.00000 0.00021 -0.00111 -0.00090 -2.10798 D57 0.00099 0.00000 0.00026 -0.00122 -0.00095 0.00004 D58 2.07473 0.00001 0.00029 -0.00121 -0.00092 2.07381 D59 2.10272 -0.00002 0.00021 -0.00134 -0.00113 2.10159 D60 -2.07239 -0.00001 0.00026 -0.00145 -0.00119 -2.07358 D61 0.00134 -0.00001 0.00029 -0.00144 -0.00115 0.00019 D62 1.02607 0.00002 0.00009 -0.00011 -0.00002 1.02605 D63 -2.12675 0.00001 0.00014 -0.00070 -0.00057 -2.12731 D64 -1.00497 0.00002 0.00012 -0.00007 0.00005 -1.00492 D65 2.12540 0.00000 0.00017 -0.00067 -0.00050 2.12490 D66 3.14104 0.00002 0.00018 -0.00016 0.00002 3.14106 D67 -0.01178 0.00000 0.00024 -0.00076 -0.00052 -0.01230 D68 1.04686 0.00000 -0.00007 0.00059 0.00052 1.04739 D69 -1.07250 -0.00001 -0.00011 0.00054 0.00043 -1.07207 D70 -3.12171 0.00001 -0.00010 0.00075 0.00065 -3.12106 D71 -3.11653 0.00000 -0.00002 0.00048 0.00045 -3.11608 D72 1.04729 -0.00002 -0.00007 0.00043 0.00036 1.04765 D73 -1.00192 0.00001 -0.00006 0.00064 0.00058 -1.00134 D74 -0.96124 0.00002 -0.00013 0.00089 0.00076 -0.96048 D75 -3.08060 0.00000 -0.00018 0.00084 0.00067 -3.07994 D76 1.15338 0.00002 -0.00017 0.00105 0.00089 1.15426 D77 2.12883 -0.00002 0.00034 -0.00157 -0.00123 2.12760 D78 -1.02598 -0.00001 0.00011 -0.00032 -0.00021 -1.02619 D79 -2.12335 -0.00001 0.00037 -0.00161 -0.00124 -2.12459 D80 1.00502 0.00000 0.00015 -0.00037 -0.00021 1.00481 D81 0.01371 -0.00002 0.00035 -0.00165 -0.00129 0.01241 D82 -3.14111 -0.00001 0.00013 -0.00040 -0.00027 -3.14138 D83 0.00024 0.00001 -0.00009 0.00005 -0.00005 0.00019 D84 -3.12928 0.00002 -0.00015 0.00069 0.00054 -3.12875 D85 3.12761 0.00001 -0.00033 0.00139 0.00106 3.12867 D86 -0.00191 0.00003 -0.00039 0.00203 0.00164 -0.00027 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003709 0.001800 NO RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-6.413779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390253 -0.036656 0.927039 2 8 0 -0.775935 -0.432825 -0.357522 3 6 0 -0.118615 0.353464 -1.309043 4 6 0 0.810889 1.343732 -0.646702 5 6 0 0.626640 1.079371 0.868623 6 1 0 1.861604 1.128971 -0.972816 7 1 0 1.580936 0.726269 1.338823 8 8 0 -0.382436 0.105504 -2.474012 9 8 0 -0.907293 -0.648751 1.846859 10 6 0 -1.180991 2.798042 0.936078 11 6 0 0.152562 2.365741 1.561873 12 6 0 0.459964 2.806081 -0.960532 13 6 0 -0.999067 3.058535 -0.555904 14 1 0 -1.945859 1.996000 1.102350 15 1 0 -1.543441 3.723217 1.451054 16 1 0 -1.670697 2.390052 -1.154157 17 1 0 -1.268583 4.116611 -0.801585 18 1 0 0.614953 3.018545 -2.047308 19 1 0 0.040718 2.196008 2.661355 20 6 0 1.328225 3.657267 -0.074775 21 1 0 2.003218 4.391182 -0.522833 22 6 0 1.167956 3.427904 1.239881 23 1 0 1.689481 3.941804 2.051558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398499 0.000000 3 C 2.286054 1.398468 0.000000 4 C 2.413478 2.399540 1.511061 0.000000 5 C 1.510960 2.399456 2.413416 1.549208 0.000000 6 H 3.168437 3.126405 2.153073 1.120926 2.217767 7 H 2.153417 3.126648 3.168383 2.217327 1.120914 8 O 3.404030 2.219047 1.219933 2.509242 3.624895 9 O 1.219860 2.218823 3.403846 3.624911 2.509243 10 C 2.942934 3.503709 3.484993 2.930494 2.495178 11 C 2.543457 3.518261 3.516384 2.521051 1.536260 12 C 3.516667 3.518747 2.543923 1.536262 2.520935 13 C 3.485682 3.504103 2.942758 2.494941 2.930749 14 H 2.565606 3.065802 3.442610 3.329309 2.740910 15 H 3.967503 4.597032 4.582958 3.950367 3.469640 16 H 3.443810 3.066572 2.565276 2.740541 3.329757 17 H 4.583583 4.597528 3.967521 3.469445 3.950480 18 H 4.380803 4.086796 2.861086 2.192051 3.501883 19 H 2.859786 4.085500 4.380002 3.501825 2.191819 20 C 4.195458 4.608285 3.812070 2.438684 2.833331 21 H 5.237994 5.569746 4.628550 3.274743 3.846974 22 C 3.811701 4.608215 4.195767 2.833807 2.438537 23 H 4.627957 5.569500 5.238229 3.847403 3.274521 6 7 8 9 10 6 H 0.000000 7 H 2.363179 0.000000 8 O 2.887350 4.333345 0.000000 9 O 4.333319 2.887917 4.417499 0.000000 10 C 3.960689 3.476016 4.417710 3.575586 0.000000 11 C 3.297738 2.185835 4.656529 3.208064 1.535209 12 C 2.185736 3.296851 3.208329 4.656898 2.507972 13 C 3.475697 3.960539 3.574879 4.418785 1.525439 14 H 4.422084 3.755851 4.336892 2.937281 1.120688 15 H 4.919308 4.330823 5.462776 4.435702 1.119160 16 H 3.755045 4.422244 2.936119 4.338572 2.185257 17 H 4.330518 4.918895 4.435228 5.463832 2.183064 18 H 2.505825 4.201611 3.108483 5.561549 3.489215 19 H 4.202546 2.506291 5.560689 3.107215 2.198090 20 C 2.735552 3.263873 4.614945 5.218430 2.838355 21 H 3.296143 4.132272 5.278777 6.283903 3.847818 22 C 3.265313 2.734808 5.218722 4.614564 2.450831 23 H 4.133823 3.295366 6.284173 5.278099 3.285133 11 12 13 14 15 11 C 0.000000 12 C 2.578938 0.000000 13 C 2.508225 1.535001 0.000000 14 H 2.179734 3.271039 2.185224 0.000000 15 H 2.175189 3.266576 2.183123 1.807433 0.000000 16 H 3.271343 2.179516 1.120653 2.307123 2.929274 17 H 3.266670 2.175001 1.119162 2.929277 2.303191 18 H 3.696775 1.118143 2.197941 4.186132 4.170583 19 H 1.118114 3.696758 3.489393 2.533177 2.511326 20 C 2.393500 1.504314 2.450766 3.855523 3.252533 21 H 3.445771 2.255163 3.284930 4.896257 4.113539 22 C 1.504292 2.393686 2.838533 3.430030 2.735595 23 H 2.255191 3.445906 3.848028 4.231176 3.295478 16 17 18 19 20 16 H 0.000000 17 H 1.807487 0.000000 18 H 2.533164 2.511032 0.000000 19 H 4.186254 4.170724 4.814334 0.000000 20 C 3.429932 2.735446 2.192626 3.358476 0.000000 21 H 4.230928 3.295114 2.476982 4.336963 1.093162 22 C 3.855711 3.252480 3.358422 2.192902 1.344104 23 H 4.896463 4.113530 4.336787 2.477514 2.175491 21 22 23 21 H 0.000000 22 C 2.175484 0.000000 23 H 2.632083 1.093116 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 1.411224 1.143048 -0.196851 2 8 0 2.146536 -0.000038 0.132498 3 6 0 1.411167 -1.143006 -0.196999 4 6 0 0.087733 -0.774509 -0.826313 5 6 0 0.087809 0.774699 -0.826050 6 1 0 0.056721 -1.181627 -1.870233 7 1 0 0.056176 1.181553 -1.870042 8 8 0 1.949232 -2.208876 0.053292 9 8 0 1.949717 2.208623 0.053416 10 6 0 -1.027302 0.762058 1.406051 11 6 0 -1.122685 1.289584 -0.032519 12 6 0 -1.123277 -1.289354 -0.033540 13 6 0 -1.027713 -0.763380 1.405365 14 1 0 -0.091202 1.152397 1.882804 15 1 0 -1.895074 1.150945 1.996186 16 1 0 -0.091900 -1.154726 1.881773 17 1 0 -1.895835 -1.152246 1.995002 18 1 0 -1.151253 -2.407046 -0.048611 19 1 0 -1.149530 2.407288 -0.046490 20 6 0 -2.343113 -0.671316 -0.660429 21 1 0 -3.134046 -1.314983 -1.054281 22 6 0 -2.342919 0.672788 -0.659803 23 1 0 -3.133477 1.317100 -1.053228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961834 0.9032278 0.6744100 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 475.3748909925 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) = -0.159909224102 A.U. after 10 cycles Convg = 0.7590D-08 -V/T = 0.9966 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 0.000073441 -0.000032970 -0.000079891 2 8 -0.000014701 0.000041531 -0.000040305 3 6 0.000017629 0.000021450 -0.000049450 4 6 -0.000106055 0.000048438 -0.000093060 5 6 -0.000085658 0.000067103 0.000042452 6 1 0.000036084 0.000002535 0.000031644 7 1 0.000012122 -0.000016282 0.000031897 8 8 0.000018605 0.000003309 0.000120522 9 8 -0.000013483 -0.000005853 0.000047289 10 6 0.000031640 -0.000038255 0.000018423 11 6 -0.000028870 -0.000074513 -0.000076072 12 6 0.000068440 -0.000112077 -0.000013611 13 6 -0.000028999 0.000016558 0.000051874 14 1 0.000015935 0.000003388 0.000004951 15 1 0.000012295 0.000003674 0.000003662 16 1 -0.000011707 -0.000001840 -0.000006651 17 1 -0.000004014 0.000006398 -0.000006288 18 1 -0.000016887 -0.000009338 -0.000002756 19 1 -0.000010615 0.000029153 0.000010829 20 6 0.000024301 0.000051787 0.000049832 21 1 -0.000007159 -0.000019773 -0.000003382 22 6 0.000020791 0.000015112 -0.000057086 23 1 -0.000003135 0.000000467 0.000015176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120522 RMS 0.000042632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000119788 RMS 0.000019150 Search for a local minimum. Step number 16 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 9 10 11 12 13 14 15 16 DE= -6.72D-07 DEPred=-6.41D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.85D-03 DXMaxT set to 1.84D+00 ITU= 0 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00312 0.00673 0.00702 0.01728 0.02011 Eigenvalues --- 0.02480 0.02732 0.02812 0.03304 0.03428 Eigenvalues --- 0.03605 0.04194 0.04748 0.04956 0.04995 Eigenvalues --- 0.05071 0.05211 0.05541 0.05882 0.05965 Eigenvalues --- 0.06606 0.06847 0.07524 0.07855 0.07986 Eigenvalues --- 0.08754 0.09128 0.09172 0.09716 0.11621 Eigenvalues --- 0.12404 0.15349 0.15886 0.15966 0.17988 Eigenvalues --- 0.19464 0.20198 0.22852 0.23541 0.25242 Eigenvalues --- 0.29410 0.30983 0.31918 0.32962 0.35501 Eigenvalues --- 0.36094 0.36658 0.37076 0.37168 0.37200 Eigenvalues --- 0.37231 0.37251 0.37440 0.37582 0.37946 Eigenvalues --- 0.38813 0.41243 0.49650 0.52088 0.62400 Eigenvalues --- 0.74693 0.95659 1.03774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.07889459D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08626 -0.05359 -0.06393 0.01502 0.01624 Iteration 1 RMS(Cart)= 0.00037676 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64278 -0.00001 -0.00001 -0.00026 -0.00027 2.64251 R2 2.85530 -0.00002 -0.00002 -0.00001 -0.00003 2.85527 R3 2.30520 0.00004 -0.00004 0.00006 0.00001 2.30522 R4 2.64272 -0.00004 0.00001 -0.00013 -0.00012 2.64260 R5 2.85549 -0.00006 -0.00001 -0.00018 -0.00019 2.85530 R6 2.30534 -0.00012 0.00002 -0.00011 -0.00009 2.30525 R7 2.92758 0.00002 -0.00004 0.00018 0.00014 2.92772 R8 2.11824 0.00002 0.00001 0.00007 0.00008 2.11833 R9 2.90311 -0.00009 0.00000 -0.00009 -0.00009 2.90303 R10 2.11822 0.00003 0.00001 0.00010 0.00011 2.11833 R11 2.90311 -0.00006 -0.00005 -0.00014 -0.00019 2.90292 R12 2.90112 -0.00007 0.00004 -0.00048 -0.00043 2.90069 R13 2.88266 -0.00001 -0.00003 -0.00001 -0.00005 2.88261 R14 2.11779 -0.00001 0.00000 -0.00006 -0.00005 2.11774 R15 2.11491 0.00000 0.00001 0.00003 0.00004 2.11494 R16 2.11293 0.00001 -0.00001 0.00002 0.00002 2.11294 R17 2.84270 0.00003 0.00000 0.00011 0.00011 2.84281 R18 2.90073 0.00004 -0.00009 0.00050 0.00041 2.90114 R19 2.11298 0.00000 -0.00001 -0.00001 -0.00002 2.11297 R20 2.84274 0.00003 -0.00001 0.00003 0.00002 2.84276 R21 2.11773 0.00001 0.00000 0.00005 0.00005 2.11778 R22 2.11491 0.00001 0.00000 0.00002 0.00002 2.11493 R23 2.06578 -0.00002 -0.00003 -0.00002 -0.00005 2.06572 R24 2.53999 -0.00003 -0.00002 -0.00001 -0.00003 2.53996 R25 2.06569 0.00001 0.00001 0.00003 0.00003 2.06572 A1 1.93835 0.00000 0.00004 0.00006 0.00011 1.93845 A2 2.01925 0.00002 0.00002 -0.00001 0.00001 2.01925 A3 2.32544 -0.00002 -0.00006 -0.00005 -0.00011 2.32534 A4 1.91353 -0.00001 -0.00004 0.00003 -0.00001 1.91353 A5 1.93838 0.00002 0.00001 0.00007 0.00008 1.93846 A6 2.01952 -0.00004 -0.00001 -0.00011 -0.00013 2.01939 A7 2.32514 0.00001 0.00000 0.00005 0.00005 2.32519 A8 1.81703 0.00000 0.00002 -0.00005 -0.00003 1.81700 A9 1.90024 0.00001 0.00005 0.00018 0.00023 1.90047 A10 1.97552 0.00001 -0.00004 0.00006 0.00002 1.97554 A11 1.94267 -0.00001 -0.00002 -0.00024 -0.00026 1.94241 A12 1.91249 0.00001 0.00001 -0.00002 -0.00001 1.91248 A13 1.91459 0.00000 -0.00001 0.00004 0.00003 1.91462 A14 1.81718 -0.00001 -0.00002 -0.00010 -0.00012 1.81706 A15 1.90083 -0.00001 -0.00002 -0.00017 -0.00018 1.90065 A16 1.97506 0.00002 0.00002 0.00031 0.00033 1.97540 A17 1.94207 0.00001 0.00006 0.00001 0.00007 1.94215 A18 1.91262 0.00000 -0.00002 -0.00001 -0.00003 1.91259 A19 1.91474 -0.00001 -0.00003 -0.00005 -0.00007 1.91466 A20 1.92110 0.00002 -0.00004 0.00002 -0.00002 1.92108 A21 1.90800 -0.00001 0.00002 -0.00010 -0.00008 1.90791 A22 1.90343 -0.00001 0.00000 -0.00010 -0.00010 1.90333 A23 1.92700 0.00000 0.00003 0.00010 0.00013 1.92713 A24 1.92571 0.00000 -0.00003 0.00002 -0.00002 1.92569 A25 1.87792 0.00001 0.00002 0.00006 0.00008 1.87800 A26 1.89642 0.00001 0.00001 0.00004 0.00004 1.89646 A27 1.92570 0.00001 0.00000 0.00017 0.00017 1.92587 A28 1.86121 0.00000 0.00001 0.00009 0.00011 1.86131 A29 1.93552 -0.00002 0.00002 -0.00013 -0.00011 1.93541 A30 1.87575 0.00001 0.00001 0.00001 0.00001 1.87577 A31 1.96621 0.00000 -0.00005 -0.00016 -0.00021 1.96600 A32 1.89634 0.00000 0.00001 -0.00004 -0.00003 1.89631 A33 1.92598 0.00000 -0.00001 0.00001 0.00000 1.92597 A34 1.86135 0.00001 -0.00002 -0.00003 -0.00006 1.86129 A35 1.93554 0.00001 -0.00002 -0.00004 -0.00007 1.93547 A36 1.87585 -0.00001 0.00003 -0.00004 -0.00002 1.87583 A37 1.96576 0.00000 0.00002 0.00016 0.00017 1.96593 A38 1.92100 -0.00002 0.00002 0.00000 0.00002 1.92102 A39 1.92708 0.00000 -0.00002 0.00002 0.00000 1.92708 A40 1.92563 0.00001 0.00001 0.00003 0.00004 1.92567 A41 1.90798 0.00001 0.00000 0.00000 0.00000 1.90798 A42 1.90342 0.00000 -0.00001 0.00000 -0.00001 1.90341 A43 1.87804 -0.00001 0.00000 -0.00005 -0.00005 1.87799 A44 2.08856 -0.00001 0.00000 0.00001 0.00002 2.08857 A45 1.99384 -0.00001 -0.00002 -0.00010 -0.00012 1.99372 A46 2.20072 0.00002 0.00002 0.00009 0.00011 2.20083 A47 1.99362 0.00000 0.00000 0.00010 0.00009 1.99371 A48 2.08869 -0.00001 -0.00001 -0.00011 -0.00012 2.08857 A49 2.20081 0.00001 0.00001 0.00001 0.00002 2.20083 D1 -0.02350 0.00002 0.00053 0.00056 0.00110 -0.02240 D2 3.13414 0.00000 0.00039 0.00043 0.00082 3.13496 D3 0.01387 -0.00002 -0.00032 -0.00023 -0.00055 0.01333 D4 -2.05940 -0.00002 -0.00037 -0.00011 -0.00048 -2.05988 D5 2.08937 -0.00002 -0.00034 -0.00014 -0.00048 2.08889 D6 3.13561 0.00000 -0.00014 -0.00006 -0.00020 3.13542 D7 1.06234 0.00000 -0.00019 0.00006 -0.00013 1.06221 D8 -1.07208 0.00000 -0.00016 0.00003 -0.00013 -1.07221 D9 0.02359 -0.00001 -0.00053 -0.00068 -0.00121 0.02238 D10 -3.13387 -0.00002 -0.00059 -0.00030 -0.00089 -3.13476 D11 -0.01410 0.00000 0.00031 0.00051 0.00082 -0.01328 D12 2.05950 -0.00001 0.00032 0.00030 0.00062 2.06011 D13 -2.08958 -0.00001 0.00031 0.00053 0.00084 -2.08874 D14 -3.13607 0.00001 0.00039 0.00004 0.00043 -3.13564 D15 -1.06247 0.00000 0.00039 -0.00017 0.00022 -1.06225 D16 1.07163 0.00000 0.00038 0.00006 0.00045 1.07208 D17 0.00013 0.00001 0.00001 -0.00017 -0.00016 -0.00003 D18 2.04501 0.00000 0.00000 -0.00041 -0.00041 2.04460 D19 -2.11749 -0.00001 0.00000 -0.00047 -0.00047 -2.11796 D20 -2.04425 0.00001 -0.00005 -0.00024 -0.00029 -2.04454 D21 0.00063 0.00000 -0.00005 -0.00048 -0.00054 0.00009 D22 2.12132 -0.00001 -0.00006 -0.00054 -0.00060 2.12072 D23 2.11813 0.00002 -0.00003 -0.00012 -0.00015 2.11798 D24 -2.12018 0.00000 -0.00003 -0.00037 -0.00040 -2.12058 D25 0.00051 0.00000 -0.00004 -0.00043 -0.00047 0.00005 D26 0.97700 0.00001 0.00002 0.00042 0.00045 0.97745 D27 -1.14857 0.00001 0.00005 0.00050 0.00056 -1.14801 D28 2.99428 0.00001 0.00005 0.00033 0.00038 2.99466 D29 -1.04249 0.00001 0.00002 0.00046 0.00048 -1.04202 D30 3.11512 0.00001 0.00005 0.00054 0.00058 3.11571 D31 0.97478 0.00001 0.00005 0.00037 0.00041 0.97520 D32 3.10308 0.00002 0.00005 0.00073 0.00078 3.10387 D33 0.97752 0.00002 0.00008 0.00081 0.00089 0.97841 D34 -1.16282 0.00002 0.00008 0.00064 0.00072 -1.16211 D35 -0.97795 0.00001 0.00005 0.00040 0.00045 -0.97750 D36 1.14747 0.00001 0.00008 0.00036 0.00044 1.14791 D37 -2.99509 0.00001 0.00003 0.00032 0.00036 -2.99473 D38 1.04154 0.00001 0.00003 0.00046 0.00048 1.04202 D39 -3.11623 0.00000 0.00006 0.00042 0.00048 -3.11575 D40 -0.97560 0.00000 0.00001 0.00038 0.00039 -0.97520 D41 -3.10459 0.00001 0.00007 0.00043 0.00051 -3.10409 D42 -0.97918 0.00000 0.00010 0.00040 0.00050 -0.97867 D43 1.16146 0.00001 0.00005 0.00036 0.00041 1.16187 D44 -1.04720 0.00000 -0.00002 0.00002 0.00000 -1.04719 D45 3.11658 -0.00001 -0.00004 -0.00013 -0.00017 3.11641 D46 0.96049 0.00000 0.00000 0.00015 0.00016 0.96065 D47 1.07223 0.00001 0.00001 0.00009 0.00010 1.07233 D48 -1.04719 0.00000 -0.00001 -0.00006 -0.00007 -1.04725 D49 3.07992 0.00001 0.00003 0.00022 0.00026 3.08017 D50 3.12108 0.00000 0.00004 0.00005 0.00009 3.12118 D51 1.00167 -0.00001 0.00003 -0.00010 -0.00007 1.00160 D52 -1.15441 0.00000 0.00007 0.00018 0.00025 -1.15417 D53 0.00006 0.00000 0.00000 -0.00021 -0.00022 -0.00015 D54 2.10808 0.00000 0.00000 -0.00020 -0.00020 2.10788 D55 -2.10133 0.00000 -0.00001 -0.00023 -0.00024 -2.10158 D56 -2.10798 0.00000 -0.00003 -0.00016 -0.00019 -2.10817 D57 0.00004 0.00000 -0.00002 -0.00015 -0.00017 -0.00013 D58 2.07381 0.00000 -0.00003 -0.00018 -0.00021 2.07360 D59 2.10159 0.00000 -0.00005 -0.00031 -0.00036 2.10123 D60 -2.07358 0.00000 -0.00005 -0.00030 -0.00035 -2.07393 D61 0.00019 0.00000 -0.00005 -0.00033 -0.00039 -0.00020 D62 1.02605 0.00000 0.00002 -0.00006 -0.00005 1.02600 D63 -2.12731 0.00000 -0.00003 -0.00019 -0.00021 -2.12753 D64 -1.00492 -0.00001 0.00000 -0.00016 -0.00016 -1.00508 D65 2.12490 -0.00001 -0.00005 -0.00028 -0.00032 2.12458 D66 3.14106 0.00001 0.00000 0.00011 0.00011 3.14117 D67 -0.01230 0.00001 -0.00005 -0.00001 -0.00006 -0.01236 D68 1.04739 0.00000 -0.00002 0.00005 0.00003 1.04742 D69 -1.07207 0.00000 -0.00001 0.00003 0.00002 -1.07205 D70 -3.12106 0.00000 0.00000 0.00008 0.00009 -3.12097 D71 -3.11608 0.00000 -0.00004 0.00000 -0.00004 -3.11611 D72 1.04765 0.00000 -0.00003 -0.00002 -0.00005 1.04760 D73 -1.00134 0.00000 -0.00002 0.00003 0.00002 -1.00132 D74 -0.96048 0.00000 -0.00001 0.00013 0.00012 -0.96036 D75 -3.07994 0.00000 0.00000 0.00011 0.00011 -3.07982 D76 1.15426 0.00000 0.00001 0.00017 0.00018 1.15444 D77 2.12760 0.00000 -0.00014 -0.00037 -0.00051 2.12709 D78 -1.02619 0.00000 -0.00001 -0.00006 -0.00007 -1.02626 D79 -2.12459 -0.00001 -0.00012 -0.00046 -0.00059 -2.12517 D80 1.00481 0.00000 0.00000 -0.00015 -0.00014 1.00467 D81 0.01241 0.00000 -0.00012 -0.00045 -0.00057 0.01184 D82 -3.14138 0.00000 0.00000 -0.00013 -0.00013 -3.14151 D83 0.00019 -0.00001 0.00001 -0.00003 -0.00002 0.00017 D84 -3.12875 0.00000 0.00006 0.00010 0.00016 -3.12859 D85 3.12867 0.00000 0.00015 0.00031 0.00045 3.12912 D86 -0.00027 0.00000 0.00019 0.00044 0.00063 0.00036 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002015 0.001800 NO RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-1.633814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390510 -0.036660 0.926604 2 8 0 -0.776358 -0.432270 -0.357923 3 6 0 -0.118125 0.353421 -1.309216 4 6 0 0.810980 1.343798 -0.646710 5 6 0 0.626372 1.079380 0.868637 6 1 0 1.861963 1.129269 -0.972263 7 1 0 1.580510 0.726017 1.339095 8 8 0 -0.381369 0.105101 -2.474191 9 8 0 -0.907636 -0.648921 1.846275 10 6 0 -1.180894 2.798089 0.936381 11 6 0 0.152566 2.365776 1.561802 12 6 0 0.459896 2.806045 -0.960601 13 6 0 -0.999283 3.058419 -0.555642 14 1 0 -1.945748 1.996154 1.103043 15 1 0 -1.542994 3.723418 1.451372 16 1 0 -1.670980 2.389784 -1.153701 17 1 0 -1.268979 4.116431 -0.801448 18 1 0 0.614552 3.018382 -2.047441 19 1 0 0.040886 2.196350 2.661355 20 6 0 1.328243 3.657313 -0.074987 21 1 0 2.003481 4.390894 -0.523157 22 6 0 1.167989 3.427944 1.239655 23 1 0 1.689415 3.941931 2.051365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398354 0.000000 3 C 2.285880 1.398406 0.000000 4 C 2.413412 2.399470 1.510959 0.000000 5 C 1.510945 2.399414 2.413366 1.549282 0.000000 6 H 3.168394 3.126748 2.153190 1.120970 2.217676 7 H 2.153311 3.126713 3.168240 2.217488 1.120971 8 O 3.403760 2.218868 1.219888 2.509134 3.624812 9 O 1.219868 2.218708 3.403696 3.624851 2.509179 10 C 2.942891 3.503440 3.485483 2.930649 2.494948 11 C 2.543641 3.518139 3.516474 2.521006 1.536159 12 C 3.516491 3.518271 2.543817 1.536215 2.520953 13 C 3.485279 3.503383 2.943013 2.495049 2.930515 14 H 2.565585 3.065801 3.443512 3.329677 2.740661 15 H 3.967592 4.596849 4.583446 3.950409 3.469390 16 H 3.443095 3.065550 2.565603 2.740666 3.329390 17 H 4.583234 4.596745 3.967686 3.469534 3.950344 18 H 4.380454 4.086086 2.860735 2.192000 3.501911 19 H 2.860385 4.085777 4.380310 3.501883 2.191861 20 C 4.195561 4.608046 3.811956 2.438602 2.833512 21 H 5.237961 5.569355 4.628205 3.274464 3.847030 22 C 3.811877 4.608036 4.195656 2.833636 2.438598 23 H 4.628214 5.569411 5.238140 3.847279 3.274616 6 7 8 9 10 6 H 0.000000 7 H 2.363092 0.000000 8 O 2.887429 4.333089 0.000000 9 O 4.333220 2.887656 4.417232 0.000000 10 C 3.960665 3.475775 4.418532 3.575536 0.000000 11 C 3.297343 2.185733 4.656713 3.208325 1.534980 12 C 2.185751 3.297105 3.208392 4.656768 2.508147 13 C 3.475905 3.960487 3.575574 4.418367 1.525414 14 H 4.422335 3.755458 4.338198 2.937089 1.120659 15 H 4.919080 4.330508 5.463665 4.435874 1.119180 16 H 3.755463 4.422029 2.937102 4.337774 2.185255 17 H 4.330717 4.918985 4.435841 5.463477 2.183079 18 H 2.506150 4.201980 3.108244 5.561222 3.489320 19 H 4.202162 2.506131 5.561066 3.107992 2.197811 20 C 2.735136 3.264317 4.614885 5.218625 2.838468 21 H 3.295439 4.132578 5.278452 6.283990 3.848054 22 C 3.264673 2.735045 5.218664 4.614871 2.450703 23 H 4.133179 3.295647 6.284113 5.278509 3.284850 11 12 13 14 15 11 C 0.000000 12 C 2.578916 0.000000 13 C 2.508003 1.535216 0.000000 14 H 2.179450 3.271341 2.185277 0.000000 15 H 2.174928 3.266612 2.183105 1.807480 0.000000 16 H 3.271063 2.179723 1.120680 2.307236 2.929396 17 H 3.266577 2.175189 1.119172 2.929279 2.303202 18 H 3.696750 1.118135 2.198074 4.186363 4.170584 19 H 1.118122 3.696738 3.489152 2.532810 2.510911 20 C 2.393608 1.504326 2.450934 3.855673 3.252405 21 H 3.445872 2.255162 3.285290 4.896500 4.113608 22 C 1.504348 2.393592 2.838434 3.429875 2.735244 23 H 2.255181 3.445852 3.847879 4.230812 3.294877 16 17 18 19 20 16 H 0.000000 17 H 1.807483 0.000000 18 H 2.533290 2.511155 0.000000 19 H 4.185995 4.170547 4.814311 0.000000 20 C 3.430100 2.735707 2.192753 3.358462 0.000000 21 H 4.231274 3.295719 2.477167 4.336925 1.093134 22 C 3.855603 3.252526 3.358428 2.192810 1.344089 23 H 4.896311 4.113525 4.336875 2.477254 2.175506 21 22 23 21 H 0.000000 22 C 2.175505 0.000000 23 H 2.632179 1.093133 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 1.411154 1.142965 -0.196996 2 8 0 2.146192 0.000113 0.133161 3 6 0 1.411312 -1.142915 -0.196956 4 6 0 0.087802 -0.774737 -0.826054 5 6 0 0.087729 0.774544 -0.826095 6 1 0 0.056493 -1.181807 -1.870030 7 1 0 0.056283 1.181285 -1.870197 8 8 0 1.949752 -2.208592 0.053125 9 8 0 1.949643 2.208640 0.052896 10 6 0 -1.027637 0.762826 1.405627 11 6 0 -1.122971 1.289396 -0.033052 12 6 0 -1.122978 -1.289519 -0.032980 13 6 0 -1.027503 -0.762588 1.405810 14 1 0 -0.091806 1.153899 1.882240 15 1 0 -1.895746 1.151730 1.995292 16 1 0 -0.091505 -1.153337 1.882407 17 1 0 -1.895430 -1.151472 1.995741 18 1 0 -1.150511 -2.407223 -0.047316 19 1 0 -1.150380 2.407088 -0.047544 20 6 0 -2.342989 -0.672134 -0.660199 21 1 0 -3.133520 -1.316196 -1.054139 22 6 0 -2.343051 0.671955 -0.660135 23 1 0 -3.133782 1.315984 -1.053724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962603 0.9032115 0.6744224 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 475.3790350885 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) = -0.159909331443 A.U. after 10 cycles Convg = 0.4024D-08 -V/T = 0.9966 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 0.000028717 0.000032207 0.000066416 2 8 -0.000032812 -0.000063591 -0.000078172 3 6 -0.000003147 0.000073588 -0.000066846 4 6 -0.000019682 0.000045831 -0.000020181 5 6 0.000014722 0.000019225 0.000014038 6 1 0.000005275 0.000005277 0.000016738 7 1 -0.000002422 -0.000001376 0.000006792 8 8 0.000007783 -0.000012878 -0.000005806 9 8 -0.000013293 -0.000020284 0.000067471 10 6 -0.000055147 0.000026400 -0.000027254 11 6 0.000070450 -0.000049242 0.000004164 12 6 -0.000060361 -0.000077032 0.000016284 13 6 0.000057074 -0.000000713 -0.000016887 14 1 -0.000015219 -0.000001742 -0.000006515 15 1 -0.000006279 0.000000475 -0.000005086 16 1 0.000012092 0.000005153 0.000002482 17 1 0.000008639 -0.000004400 -0.000002548 18 1 -0.000013472 0.000001457 0.000003804 19 1 0.000000132 0.000007947 0.000017991 20 6 0.000003239 0.000002187 0.000033432 21 1 -0.000010244 0.000004636 -0.000005429 22 6 0.000024327 0.000014897 -0.000019093 23 1 -0.000000372 -0.000008022 0.000004206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078172 RMS 0.000030903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000119016 RMS 0.000017545 Search for a local minimum. Step number 17 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 9 10 11 12 13 14 15 16 17 DE= -1.07D-07 DEPred=-1.63D-07 R= 6.57D-01 Trust test= 6.57D-01 RLast= 4.21D-03 DXMaxT set to 1.84D+00 ITU= 0 0 1 1 1 1 0 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00276 0.00636 0.00700 0.01764 0.02008 Eigenvalues --- 0.02433 0.02727 0.03085 0.03202 0.03328 Eigenvalues --- 0.03542 0.04096 0.04749 0.04852 0.04962 Eigenvalues --- 0.05033 0.05185 0.05587 0.05834 0.05967 Eigenvalues --- 0.06586 0.06841 0.07540 0.07847 0.07971 Eigenvalues --- 0.08607 0.09108 0.09163 0.09747 0.11896 Eigenvalues --- 0.12446 0.15764 0.15944 0.16180 0.19228 Eigenvalues --- 0.19777 0.22668 0.23462 0.25042 0.25413 Eigenvalues --- 0.29156 0.31356 0.31787 0.32869 0.35241 Eigenvalues --- 0.36131 0.37011 0.37086 0.37189 0.37227 Eigenvalues --- 0.37252 0.37307 0.37434 0.37715 0.38155 Eigenvalues --- 0.38891 0.41140 0.50832 0.51957 0.62693 Eigenvalues --- 0.74600 0.99469 1.04516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.75918645D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68551 0.46144 -0.11871 -0.06035 0.03212 Iteration 1 RMS(Cart)= 0.00013616 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64251 0.00012 0.00007 0.00022 0.00029 2.64280 R2 2.85527 0.00001 0.00002 -0.00003 -0.00001 2.85526 R3 2.30522 0.00007 -0.00004 0.00010 0.00005 2.30527 R4 2.64260 0.00006 0.00009 -0.00002 0.00007 2.64268 R5 2.85530 0.00001 0.00007 -0.00014 -0.00007 2.85523 R6 2.30525 0.00001 0.00009 -0.00011 -0.00003 2.30523 R7 2.92772 0.00003 0.00006 0.00006 0.00012 2.92783 R8 2.11833 0.00000 -0.00001 0.00004 0.00003 2.11835 R9 2.90303 -0.00006 0.00004 -0.00017 -0.00013 2.90289 R10 2.11833 0.00000 -0.00001 0.00005 0.00004 2.11837 R11 2.90292 -0.00002 0.00002 -0.00015 -0.00013 2.90279 R12 2.90069 0.00008 0.00017 0.00020 0.00038 2.90107 R13 2.88261 0.00000 0.00000 -0.00004 -0.00003 2.88258 R14 2.11774 0.00001 0.00001 -0.00002 -0.00001 2.11773 R15 2.11494 0.00000 0.00000 0.00002 0.00002 2.11496 R16 2.11294 0.00002 -0.00001 0.00004 0.00003 2.11297 R17 2.84281 0.00000 -0.00003 0.00007 0.00004 2.84285 R18 2.90114 -0.00007 -0.00016 -0.00012 -0.00028 2.90086 R19 2.11297 -0.00001 -0.00001 -0.00002 -0.00002 2.11294 R20 2.84276 0.00002 -0.00003 0.00004 0.00002 2.84278 R21 2.11778 -0.00001 -0.00001 0.00000 -0.00001 2.11777 R22 2.11493 -0.00001 -0.00001 0.00000 -0.00001 2.11492 R23 2.06572 0.00000 -0.00001 -0.00001 -0.00002 2.06570 R24 2.53996 -0.00002 -0.00001 -0.00003 -0.00004 2.53992 R25 2.06572 0.00000 -0.00001 0.00001 0.00001 2.06573 A1 1.93845 -0.00002 0.00000 -0.00005 -0.00004 1.93841 A2 2.01925 0.00004 -0.00001 0.00012 0.00011 2.01937 A3 2.32534 -0.00002 0.00001 -0.00008 -0.00007 2.32526 A4 1.91353 -0.00001 0.00000 -0.00001 -0.00001 1.91352 A5 1.93846 -0.00001 -0.00002 0.00001 -0.00002 1.93844 A6 2.01939 0.00000 0.00004 -0.00007 -0.00003 2.01937 A7 2.32519 0.00001 -0.00002 0.00006 0.00004 2.32523 A8 1.81700 0.00002 0.00001 0.00007 0.00008 1.81708 A9 1.90047 0.00000 0.00000 0.00011 0.00011 1.90058 A10 1.97554 -0.00002 -0.00003 0.00001 -0.00002 1.97552 A11 1.94241 -0.00001 0.00006 -0.00028 -0.00022 1.94218 A12 1.91248 0.00001 -0.00001 0.00005 0.00004 1.91252 A13 1.91462 0.00000 -0.00002 0.00003 0.00001 1.91463 A14 1.81706 0.00001 0.00001 -0.00002 -0.00001 1.81705 A15 1.90065 -0.00001 0.00003 -0.00015 -0.00012 1.90053 A16 1.97540 0.00000 -0.00006 0.00023 0.00017 1.97557 A17 1.94215 0.00001 0.00001 0.00003 0.00004 1.94219 A18 1.91259 -0.00001 -0.00001 -0.00005 -0.00006 1.91253 A19 1.91466 0.00000 0.00002 -0.00004 -0.00001 1.91465 A20 1.92108 -0.00002 -0.00003 -0.00005 -0.00008 1.92100 A21 1.90791 0.00002 0.00004 0.00002 0.00006 1.90797 A22 1.90333 0.00001 0.00001 -0.00001 0.00000 1.90333 A23 1.92713 0.00000 0.00001 0.00002 0.00002 1.92716 A24 1.92569 0.00000 -0.00002 -0.00001 -0.00002 1.92567 A25 1.87800 -0.00001 -0.00001 0.00003 0.00003 1.87803 A26 1.89646 -0.00001 -0.00001 0.00001 0.00000 1.89646 A27 1.92587 0.00000 -0.00005 0.00018 0.00013 1.92599 A28 1.86131 0.00000 -0.00001 0.00002 0.00001 1.86132 A29 1.93541 0.00001 0.00006 -0.00005 0.00001 1.93541 A30 1.87577 -0.00001 -0.00002 -0.00004 -0.00006 1.87571 A31 1.96600 -0.00001 0.00003 -0.00012 -0.00009 1.96591 A32 1.89631 0.00002 0.00001 0.00008 0.00010 1.89641 A33 1.92597 0.00000 0.00000 0.00001 0.00002 1.92599 A34 1.86129 0.00000 -0.00002 0.00000 -0.00002 1.86126 A35 1.93547 -0.00001 -0.00002 -0.00012 -0.00014 1.93533 A36 1.87583 0.00000 0.00004 -0.00003 0.00001 1.87584 A37 1.96593 0.00000 -0.00001 0.00007 0.00005 1.96599 A38 1.92102 0.00002 0.00003 0.00004 0.00007 1.92110 A39 1.92708 0.00000 0.00000 0.00003 0.00003 1.92711 A40 1.92567 0.00000 -0.00001 0.00003 0.00003 1.92569 A41 1.90798 -0.00001 -0.00003 -0.00005 -0.00007 1.90791 A42 1.90341 -0.00001 -0.00001 -0.00004 -0.00005 1.90336 A43 1.87799 0.00000 0.00001 -0.00002 -0.00001 1.87798 A44 2.08857 -0.00001 0.00000 -0.00004 -0.00004 2.08853 A45 1.99372 0.00001 0.00003 -0.00003 0.00000 1.99372 A46 2.20083 0.00000 -0.00003 0.00008 0.00005 2.20088 A47 1.99371 -0.00001 -0.00001 0.00001 0.00000 1.99371 A48 2.08857 0.00000 0.00002 -0.00008 -0.00005 2.08852 A49 2.20083 0.00001 -0.00001 0.00007 0.00006 2.20089 D1 -0.02240 -0.00001 -0.00009 0.00000 -0.00010 -0.02250 D2 3.13496 -0.00001 -0.00004 0.00002 -0.00001 3.13495 D3 0.01333 0.00000 0.00006 -0.00002 0.00004 0.01337 D4 -2.05988 -0.00001 0.00003 0.00003 0.00006 -2.05982 D5 2.08889 0.00000 0.00002 0.00003 0.00005 2.08894 D6 3.13542 0.00000 -0.00001 -0.00005 -0.00006 3.13536 D7 1.06221 -0.00001 -0.00004 0.00000 -0.00005 1.06216 D8 -1.07221 0.00000 -0.00005 0.00000 -0.00005 -1.07226 D9 0.02238 0.00001 0.00009 0.00003 0.00011 0.02250 D10 -3.13476 -0.00001 -0.00015 -0.00013 -0.00028 -3.13504 D11 -0.01328 -0.00001 -0.00004 -0.00004 -0.00008 -0.01336 D12 2.06011 -0.00001 0.00002 -0.00027 -0.00025 2.05986 D13 -2.08874 -0.00002 -0.00003 -0.00014 -0.00017 -2.08892 D14 -3.13564 0.00001 0.00025 0.00015 0.00040 -3.13524 D15 -1.06225 0.00001 0.00032 -0.00008 0.00024 -1.06201 D16 1.07208 0.00000 0.00027 0.00005 0.00031 1.07239 D17 -0.00003 0.00000 -0.00001 0.00003 0.00002 0.00000 D18 2.04460 0.00000 0.00003 -0.00014 -0.00011 2.04449 D19 -2.11796 0.00000 0.00006 -0.00020 -0.00014 -2.11810 D20 -2.04454 -0.00001 -0.00004 0.00000 -0.00004 -2.04458 D21 0.00009 0.00000 0.00000 -0.00018 -0.00017 -0.00008 D22 2.12072 -0.00001 0.00003 -0.00023 -0.00020 2.12051 D23 2.11798 -0.00001 -0.00004 0.00011 0.00006 2.11804 D24 -2.12058 0.00000 0.00000 -0.00007 -0.00007 -2.12064 D25 0.00005 -0.00001 0.00003 -0.00013 -0.00010 -0.00005 D26 0.97745 0.00001 -0.00007 0.00021 0.00014 0.97759 D27 -1.14801 0.00002 -0.00006 0.00030 0.00024 -1.14777 D28 2.99466 0.00002 -0.00004 0.00021 0.00018 2.99484 D29 -1.04202 -0.00001 -0.00006 0.00009 0.00003 -1.04199 D30 3.11571 0.00000 -0.00005 0.00018 0.00013 3.11584 D31 0.97520 0.00000 -0.00003 0.00009 0.00007 0.97526 D32 3.10387 0.00000 -0.00011 0.00038 0.00027 3.10414 D33 0.97841 0.00001 -0.00010 0.00047 0.00037 0.97878 D34 -1.16211 0.00001 -0.00008 0.00039 0.00031 -1.16179 D35 -0.97750 -0.00002 -0.00003 -0.00003 -0.00006 -0.97757 D36 1.14791 -0.00001 0.00000 0.00002 0.00003 1.14793 D37 -2.99473 -0.00001 0.00000 0.00000 0.00000 -2.99473 D38 1.04202 -0.00001 -0.00006 0.00005 -0.00001 1.04201 D39 -3.11575 0.00000 -0.00003 0.00011 0.00007 -3.11568 D40 -0.97520 0.00000 -0.00003 0.00008 0.00004 -0.97516 D41 -3.10409 -0.00001 -0.00004 0.00003 -0.00001 -3.10410 D42 -0.97867 0.00000 -0.00001 0.00009 0.00008 -0.97860 D43 1.16187 0.00000 -0.00001 0.00006 0.00005 1.16192 D44 -1.04719 0.00000 0.00001 -0.00001 0.00000 -1.04719 D45 3.11641 0.00000 0.00005 -0.00021 -0.00016 3.11625 D46 0.96065 0.00000 -0.00001 0.00000 -0.00001 0.96064 D47 1.07233 0.00000 0.00003 -0.00001 0.00002 1.07235 D48 -1.04725 -0.00001 0.00007 -0.00021 -0.00014 -1.04739 D49 3.08017 0.00000 0.00000 0.00000 0.00000 3.08018 D50 3.12118 0.00001 0.00005 0.00004 0.00008 3.12126 D51 1.00160 0.00000 0.00008 -0.00016 -0.00008 1.00152 D52 -1.15417 0.00001 0.00002 0.00005 0.00007 -1.15410 D53 -0.00015 0.00000 -0.00001 0.00000 -0.00001 -0.00016 D54 2.10788 0.00000 -0.00002 -0.00001 -0.00003 2.10785 D55 -2.10158 0.00001 -0.00001 0.00000 -0.00001 -2.10159 D56 -2.10817 0.00000 -0.00005 0.00001 -0.00004 -2.10821 D57 -0.00013 0.00000 -0.00006 -0.00001 -0.00007 -0.00020 D58 2.07360 0.00000 -0.00005 0.00001 -0.00004 2.07355 D59 2.10123 0.00000 -0.00003 -0.00004 -0.00007 2.10115 D60 -2.07393 0.00000 -0.00004 -0.00006 -0.00010 -2.07403 D61 -0.00020 0.00000 -0.00003 -0.00004 -0.00008 -0.00027 D62 1.02600 0.00000 0.00002 0.00008 0.00010 1.02610 D63 -2.12753 0.00000 -0.00001 0.00000 -0.00001 -2.12753 D64 -1.00508 0.00001 0.00004 0.00008 0.00012 -1.00496 D65 2.12458 0.00001 0.00002 -0.00001 0.00001 2.12459 D66 3.14117 0.00001 -0.00004 0.00025 0.00021 3.14138 D67 -0.01236 0.00000 -0.00006 0.00016 0.00010 -0.01225 D68 1.04742 0.00000 0.00003 -0.00006 -0.00003 1.04739 D69 -1.07205 0.00000 0.00003 -0.00009 -0.00006 -1.07212 D70 -3.12097 0.00001 0.00004 -0.00002 0.00002 -3.12095 D71 -3.11611 0.00000 0.00003 -0.00007 -0.00004 -3.11615 D72 1.04760 0.00000 0.00003 -0.00010 -0.00007 1.04753 D73 -1.00132 0.00001 0.00004 -0.00002 0.00001 -1.00131 D74 -0.96036 0.00000 0.00003 -0.00008 -0.00005 -0.96041 D75 -3.07982 -0.00001 0.00003 -0.00011 -0.00009 -3.07991 D76 1.15444 0.00000 0.00004 -0.00004 -0.00001 1.15444 D77 2.12709 0.00000 -0.00004 -0.00003 -0.00008 2.12702 D78 -1.02626 0.00000 -0.00002 0.00008 0.00007 -1.02619 D79 -2.12517 0.00002 -0.00002 0.00005 0.00003 -2.12514 D80 1.00467 0.00002 0.00000 0.00017 0.00017 1.00484 D81 0.01184 0.00000 -0.00002 -0.00009 -0.00011 0.01173 D82 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14147 D83 0.00017 0.00000 0.00002 -0.00012 -0.00010 0.00006 D84 -3.12859 0.00000 0.00004 -0.00003 0.00001 -3.12857 D85 3.12912 0.00000 0.00005 0.00000 0.00005 3.12917 D86 0.00036 0.00000 0.00007 0.00010 0.00017 0.00053 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-9.548720D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3984 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.5109 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2199 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3984 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.511 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2199 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5493 -DE/DX = 0.0 ! ! R8 R(4,6) 1.121 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5362 -DE/DX = -0.0001 ! ! R10 R(5,7) 1.121 -DE/DX = 0.0 ! ! R11 R(5,11) 1.5362 -DE/DX = 0.0 ! ! R12 R(10,11) 1.535 -DE/DX = 0.0001 ! ! R13 R(10,13) 1.5254 -DE/DX = 0.0 ! ! R14 R(10,14) 1.1207 -DE/DX = 0.0 ! ! R15 R(10,15) 1.1192 -DE/DX = 0.0 ! ! R16 R(11,19) 1.1181 -DE/DX = 0.0 ! ! R17 R(11,22) 1.5043 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5352 -DE/DX = -0.0001 ! ! R19 R(12,18) 1.1181 -DE/DX = 0.0 ! ! R20 R(12,20) 1.5043 -DE/DX = 0.0 ! ! R21 R(13,16) 1.1207 -DE/DX = 0.0 ! ! R22 R(13,17) 1.1192 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0931 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3441 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.0652 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.6946 -DE/DX = 0.0 ! ! A3 A(5,1,9) 133.2319 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.6371 -DE/DX = 0.0 ! ! A5 A(2,3,4) 111.0654 -DE/DX = 0.0 ! ! A6 A(2,3,8) 115.7028 -DE/DX = 0.0 ! ! A7 A(4,3,8) 133.2238 -DE/DX = 0.0 ! ! A8 A(3,4,5) 104.1064 -DE/DX = 0.0 ! ! A9 A(3,4,6) 108.8891 -DE/DX = 0.0 ! ! A10 A(3,4,12) 113.1899 -DE/DX = 0.0 ! ! A11 A(5,4,6) 111.2916 -DE/DX = 0.0 ! ! A12 A(5,4,12) 109.5771 -DE/DX = 0.0 ! ! A13 A(6,4,12) 109.6998 -DE/DX = 0.0 ! ! A14 A(1,5,4) 104.1099 -DE/DX = 0.0 ! ! A15 A(1,5,7) 108.8994 -DE/DX = 0.0 ! ! A16 A(1,5,11) 113.1819 -DE/DX = 0.0 ! ! A17 A(4,5,7) 111.2767 -DE/DX = 0.0 ! ! A18 A(4,5,11) 109.5834 -DE/DX = 0.0 ! ! A19 A(7,5,11) 109.7021 -DE/DX = 0.0 ! ! A20 A(11,10,13) 110.0698 -DE/DX = 0.0 ! ! A21 A(11,10,14) 109.3153 -DE/DX = 0.0 ! ! A22 A(11,10,15) 109.0527 -DE/DX = 0.0 ! ! A23 A(13,10,14) 110.4166 -DE/DX = 0.0 ! ! A24 A(13,10,15) 110.3342 -DE/DX = 0.0 ! ! A25 A(14,10,15) 107.6016 -DE/DX = 0.0 ! ! A26 A(5,11,10) 108.6593 -DE/DX = 0.0 ! ! A27 A(5,11,19) 110.344 -DE/DX = 0.0 ! ! A28 A(5,11,22) 106.6454 -DE/DX = 0.0 ! ! A29 A(10,11,19) 110.8907 -DE/DX = 0.0 ! ! A30 A(10,11,22) 107.4737 -DE/DX = 0.0 ! ! A31 A(19,11,22) 112.6434 -DE/DX = 0.0 ! ! A32 A(4,12,13) 108.6506 -DE/DX = 0.0 ! ! A33 A(4,12,18) 110.3502 -DE/DX = 0.0 ! ! A34 A(4,12,20) 106.6439 -DE/DX = 0.0 ! ! A35 A(13,12,18) 110.8943 -DE/DX = 0.0 ! ! A36 A(13,12,20) 107.4773 -DE/DX = 0.0 ! ! A37 A(18,12,20) 112.6395 -DE/DX = 0.0 ! ! A38 A(10,13,12) 110.0666 -DE/DX = 0.0 ! ! A39 A(10,13,16) 110.4136 -DE/DX = 0.0 ! ! A40 A(10,13,17) 110.3326 -DE/DX = 0.0 ! ! A41 A(12,13,16) 109.3193 -DE/DX = 0.0 ! ! A42 A(12,13,17) 109.0573 -DE/DX = 0.0 ! ! A43 A(16,13,17) 107.601 -DE/DX = 0.0 ! ! A44 A(12,20,21) 119.6663 -DE/DX = 0.0 ! ! A45 A(12,20,22) 114.2315 -DE/DX = 0.0 ! ! A46 A(21,20,22) 126.0983 -DE/DX = 0.0 ! ! A47 A(11,22,20) 114.2312 -DE/DX = 0.0 ! ! A48 A(11,22,23) 119.6663 -DE/DX = 0.0 ! ! A49 A(20,22,23) 126.0984 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -1.2836 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 179.6199 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.7636 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -118.0225 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) 119.6845 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 179.6461 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) 60.86 -DE/DX = 0.0 ! ! D8 D(9,1,5,11) -61.433 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.2825 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -179.6085 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.7608 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 118.0358 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) -119.6761 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) -179.659 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) -60.8624 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) 61.4257 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0016 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 117.147 -DE/DX = 0.0 ! ! D19 D(3,4,5,11) -121.3502 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) -117.1433 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) 0.0052 -DE/DX = 0.0 ! ! D22 D(6,4,5,11) 121.5081 -DE/DX = 0.0 ! ! D23 D(12,4,5,1) 121.3513 -DE/DX = 0.0 ! ! D24 D(12,4,5,7) -121.5002 -DE/DX = 0.0 ! ! D25 D(12,4,5,11) 0.0027 -DE/DX = 0.0 ! ! D26 D(3,4,12,13) 56.0036 -DE/DX = 0.0 ! ! D27 D(3,4,12,18) -65.7763 -DE/DX = 0.0 ! ! D28 D(3,4,12,20) 171.5814 -DE/DX = 0.0 ! ! D29 D(5,4,12,13) -59.7031 -DE/DX = 0.0 ! ! D30 D(5,4,12,18) 178.5169 -DE/DX = 0.0 ! ! D31 D(5,4,12,20) 55.8746 -DE/DX = 0.0 ! ! D32 D(6,4,12,13) 177.8385 -DE/DX = 0.0 ! ! D33 D(6,4,12,18) 56.0586 -DE/DX = 0.0 ! ! D34 D(6,4,12,20) -66.5837 -DE/DX = 0.0 ! ! D35 D(1,5,11,10) -56.0069 -DE/DX = 0.0 ! ! D36 D(1,5,11,19) 65.7703 -DE/DX = 0.0 ! ! D37 D(1,5,11,22) -171.5854 -DE/DX = 0.0 ! ! D38 D(4,5,11,10) 59.7034 -DE/DX = 0.0 ! ! D39 D(4,5,11,19) -178.5194 -DE/DX = 0.0 ! ! D40 D(4,5,11,22) -55.8751 -DE/DX = 0.0 ! ! D41 D(7,5,11,10) -177.8511 -DE/DX = 0.0 ! ! D42 D(7,5,11,19) -56.0739 -DE/DX = 0.0 ! ! D43 D(7,5,11,22) 66.5704 -DE/DX = 0.0 ! ! D44 D(13,10,11,5) -59.9998 -DE/DX = 0.0 ! ! D45 D(13,10,11,19) 178.5572 -DE/DX = 0.0 ! ! D46 D(13,10,11,22) 55.0412 -DE/DX = 0.0 ! ! D47 D(14,10,11,5) 61.4399 -DE/DX = 0.0 ! ! D48 D(14,10,11,19) -60.0031 -DE/DX = 0.0 ! ! D49 D(14,10,11,22) 176.4809 -DE/DX = 0.0 ! ! D50 D(15,10,11,5) 178.8302 -DE/DX = 0.0 ! ! D51 D(15,10,11,19) 57.3872 -DE/DX = 0.0 ! ! D52 D(15,10,11,22) -66.1288 -DE/DX = 0.0 ! ! D53 D(11,10,13,12) -0.0086 -DE/DX = 0.0 ! ! D54 D(11,10,13,16) 120.7726 -DE/DX = 0.0 ! ! D55 D(11,10,13,17) -120.4114 -DE/DX = 0.0 ! ! D56 D(14,10,13,12) -120.789 -DE/DX = 0.0 ! ! D57 D(14,10,13,16) -0.0077 -DE/DX = 0.0 ! ! D58 D(14,10,13,17) 118.8083 -DE/DX = 0.0 ! ! D59 D(15,10,13,12) 120.3914 -DE/DX = 0.0 ! ! D60 D(15,10,13,16) -118.8273 -DE/DX = 0.0 ! ! D61 D(15,10,13,17) -0.0113 -DE/DX = 0.0 ! ! D62 D(5,11,22,20) 58.7856 -DE/DX = 0.0 ! ! D63 D(5,11,22,23) -121.8984 -DE/DX = 0.0 ! ! D64 D(10,11,22,20) -57.5867 -DE/DX = 0.0 ! ! D65 D(10,11,22,23) 121.7293 -DE/DX = 0.0 ! ! D66 D(19,11,22,20) 179.976 -DE/DX = 0.0 ! ! D67 D(19,11,22,23) -0.7079 -DE/DX = 0.0 ! ! D68 D(4,12,13,10) 60.0125 -DE/DX = 0.0 ! ! D69 D(4,12,13,16) -61.4241 -DE/DX = 0.0 ! ! D70 D(4,12,13,17) -178.8185 -DE/DX = 0.0 ! ! D71 D(18,12,13,10) -178.5402 -DE/DX = 0.0 ! ! D72 D(18,12,13,16) 60.0232 -DE/DX = 0.0 ! ! D73 D(18,12,13,17) -57.3712 -DE/DX = 0.0 ! ! D74 D(20,12,13,10) -55.0244 -DE/DX = 0.0 ! ! D75 D(20,12,13,16) -176.4609 -DE/DX = 0.0 ! ! D76 D(20,12,13,17) 66.1446 -DE/DX = 0.0 ! ! D77 D(4,12,20,21) 121.8733 -DE/DX = 0.0 ! ! D78 D(4,12,20,22) -58.8002 -DE/DX = 0.0 ! ! D79 D(13,12,20,21) -121.7633 -DE/DX = 0.0 ! ! D80 D(13,12,20,22) 57.5631 -DE/DX = 0.0 ! ! D81 D(18,12,20,21) 0.6785 -DE/DX = 0.0 ! ! D82 D(18,12,20,22) -179.995 -DE/DX = 0.0 ! ! D83 D(12,20,22,11) 0.0096 -DE/DX = 0.0 ! ! D84 D(12,20,22,23) -179.2548 -DE/DX = 0.0 ! ! D85 D(21,20,22,11) 179.2853 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) 0.0209 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390510 -0.036660 0.926604 2 8 0 -0.776358 -0.432270 -0.357923 3 6 0 -0.118125 0.353421 -1.309216 4 6 0 0.810980 1.343798 -0.646710 5 6 0 0.626372 1.079380 0.868637 6 1 0 1.861963 1.129269 -0.972263 7 1 0 1.580510 0.726017 1.339095 8 8 0 -0.381369 0.105101 -2.474191 9 8 0 -0.907636 -0.648921 1.846275 10 6 0 -1.180894 2.798089 0.936381 11 6 0 0.152566 2.365776 1.561802 12 6 0 0.459896 2.806045 -0.960601 13 6 0 -0.999283 3.058419 -0.555642 14 1 0 -1.945748 1.996154 1.103043 15 1 0 -1.542994 3.723418 1.451372 16 1 0 -1.670980 2.389784 -1.153701 17 1 0 -1.268979 4.116431 -0.801448 18 1 0 0.614552 3.018382 -2.047441 19 1 0 0.040886 2.196350 2.661355 20 6 0 1.328243 3.657313 -0.074987 21 1 0 2.003481 4.390894 -0.523157 22 6 0 1.167989 3.427944 1.239655 23 1 0 1.689415 3.941931 2.051365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398354 0.000000 3 C 2.285880 1.398406 0.000000 4 C 2.413412 2.399470 1.510959 0.000000 5 C 1.510945 2.399414 2.413366 1.549282 0.000000 6 H 3.168394 3.126748 2.153190 1.120970 2.217676 7 H 2.153311 3.126713 3.168240 2.217488 1.120971 8 O 3.403760 2.218868 1.219888 2.509134 3.624812 9 O 1.219868 2.218708 3.403696 3.624851 2.509179 10 C 2.942891 3.503440 3.485483 2.930649 2.494948 11 C 2.543641 3.518139 3.516474 2.521006 1.536159 12 C 3.516491 3.518271 2.543817 1.536215 2.520953 13 C 3.485279 3.503383 2.943013 2.495049 2.930515 14 H 2.565585 3.065801 3.443512 3.329677 2.740661 15 H 3.967592 4.596849 4.583446 3.950409 3.469390 16 H 3.443095 3.065550 2.565603 2.740666 3.329390 17 H 4.583234 4.596745 3.967686 3.469534 3.950344 18 H 4.380454 4.086086 2.860735 2.192000 3.501911 19 H 2.860385 4.085777 4.380310 3.501883 2.191861 20 C 4.195561 4.608046 3.811956 2.438602 2.833512 21 H 5.237961 5.569355 4.628205 3.274464 3.847030 22 C 3.811877 4.608036 4.195656 2.833636 2.438598 23 H 4.628214 5.569411 5.238140 3.847279 3.274616 6 7 8 9 10 6 H 0.000000 7 H 2.363092 0.000000 8 O 2.887429 4.333089 0.000000 9 O 4.333220 2.887656 4.417232 0.000000 10 C 3.960665 3.475775 4.418532 3.575536 0.000000 11 C 3.297343 2.185733 4.656713 3.208325 1.534980 12 C 2.185751 3.297105 3.208392 4.656768 2.508147 13 C 3.475905 3.960487 3.575574 4.418367 1.525414 14 H 4.422335 3.755458 4.338198 2.937089 1.120659 15 H 4.919080 4.330508 5.463665 4.435874 1.119180 16 H 3.755463 4.422029 2.937102 4.337774 2.185255 17 H 4.330717 4.918985 4.435841 5.463477 2.183079 18 H 2.506150 4.201980 3.108244 5.561222 3.489320 19 H 4.202162 2.506131 5.561066 3.107992 2.197811 20 C 2.735136 3.264317 4.614885 5.218625 2.838468 21 H 3.295439 4.132578 5.278452 6.283990 3.848054 22 C 3.264673 2.735045 5.218664 4.614871 2.450703 23 H 4.133179 3.295647 6.284113 5.278509 3.284850 11 12 13 14 15 11 C 0.000000 12 C 2.578916 0.000000 13 C 2.508003 1.535216 0.000000 14 H 2.179450 3.271341 2.185277 0.000000 15 H 2.174928 3.266612 2.183105 1.807480 0.000000 16 H 3.271063 2.179723 1.120680 2.307236 2.929396 17 H 3.266577 2.175189 1.119172 2.929279 2.303202 18 H 3.696750 1.118135 2.198074 4.186363 4.170584 19 H 1.118122 3.696738 3.489152 2.532810 2.510911 20 C 2.393608 1.504326 2.450934 3.855673 3.252405 21 H 3.445872 2.255162 3.285290 4.896500 4.113608 22 C 1.504348 2.393592 2.838434 3.429875 2.735244 23 H 2.255181 3.445852 3.847879 4.230812 3.294877 16 17 18 19 20 16 H 0.000000 17 H 1.807483 0.000000 18 H 2.533290 2.511155 0.000000 19 H 4.185995 4.170547 4.814311 0.000000 20 C 3.430100 2.735707 2.192753 3.358462 0.000000 21 H 4.231274 3.295719 2.477167 4.336925 1.093134 22 C 3.855603 3.252526 3.358428 2.192810 1.344089 23 H 4.896311 4.113525 4.336875 2.477254 2.175506 21 22 23 21 H 0.000000 22 C 2.175505 0.000000 23 H 2.632179 1.093133 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 1.411154 1.142965 -0.196996 2 8 0 2.146192 0.000113 0.133161 3 6 0 1.411312 -1.142915 -0.196956 4 6 0 0.087802 -0.774737 -0.826054 5 6 0 0.087729 0.774544 -0.826095 6 1 0 0.056493 -1.181807 -1.870030 7 1 0 0.056283 1.181285 -1.870197 8 8 0 1.949752 -2.208592 0.053125 9 8 0 1.949643 2.208640 0.052896 10 6 0 -1.027637 0.762826 1.405627 11 6 0 -1.122971 1.289396 -0.033052 12 6 0 -1.122978 -1.289519 -0.032980 13 6 0 -1.027503 -0.762588 1.405810 14 1 0 -0.091806 1.153899 1.882240 15 1 0 -1.895746 1.151730 1.995292 16 1 0 -0.091505 -1.153337 1.882407 17 1 0 -1.895430 -1.151472 1.995741 18 1 0 -1.150511 -2.407223 -0.047316 19 1 0 -1.150380 2.407088 -0.047544 20 6 0 -2.342989 -0.672134 -0.660199 21 1 0 -3.133520 -1.316196 -1.054139 22 6 0 -2.343051 0.671955 -0.660135 23 1 0 -3.133782 1.315984 -1.053724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962603 0.9032115 0.6744224 ********************************************************************** 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 -- -1.59344 -1.48294 -1.45387 -1.37371 -1.21543 Alpha occ. eigenvalues -- -1.21098 -1.17972 -0.97501 -0.90160 -0.87239 Alpha occ. eigenvalues -- -0.84120 -0.79482 -0.69156 -0.68124 -0.66653 Alpha occ. eigenvalues -- -0.66011 -0.63042 -0.59975 -0.58576 -0.56732 Alpha occ. eigenvalues -- -0.55267 -0.54984 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48908 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01997 0.03491 0.05511 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09106 0.10257 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13202 0.13348 Alpha virt. eigenvalues -- 0.13558 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16074 0.16577 0.16663 0.17933 0.18794 Alpha virt. eigenvalues -- 0.19313 0.21988 0.22411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.694788 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.249293 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.694798 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136918 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136908 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857643 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 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 C 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 0.857639 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.254971 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.254971 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164504 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.066957 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.066949 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 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 C 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 4.164487 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902760 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901348 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.902758 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.901349 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877486 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 0.877492 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.163553 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854444 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.163540 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.854444 Mulliken atomic charges: 1 1 C 0.305212 2 O -0.249293 3 C 0.305202 4 C -0.136918 5 C -0.136908 6 H 0.142357 7 H 0.142361 8 O -0.254971 9 O -0.254971 10 C -0.164504 11 C -0.066957 12 C -0.066949 13 C -0.164487 14 H 0.097240 15 H 0.098652 16 H 0.097242 17 H 0.098651 18 H 0.122514 19 H 0.122508 20 C -0.163553 21 H 0.145556 22 C -0.163540 23 H 0.145556 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305212 2 O -0.249293 3 C 0.305202 4 C 0.005439 5 C 0.005454 8 O -0.254971 9 O -0.254971 10 C 0.031388 11 C 0.055551 12 C 0.055565 13 C 0.031406 20 C -0.017998 22 C -0.017985 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9898 Y= -0.0002 Z= -1.6553 Tot= 5.2572 N-N= 4.753790350885D+02 E-N=-8.523680758577D+02 KE=-4.740266758664D+01 1|1|UNPC-CHWS-LAP79|FOpt|RAM1|ZDO|C10H10O3|RR1210|01-Nov-2012|0||# opt am1 geom=connectivity||maleic anhydride opt 1||0,1|C,-0.3905101769,-0 .0366602454,0.9266035181|O,-0.7763584794,-0.4322695939,-0.3579232048|C ,-0.1181251526,0.3534211077,-1.3092163397|C,0.8109800765,1.3437979171, -0.6467098543|C,0.6263720137,1.0793796084,0.8686370207|H,1.8619629496, 1.1292688932,-0.9722632624|H,1.5805103126,0.7260174172,1.3390953025|O, -0.3813692748,0.1051012637,-2.4741910575|O,-0.9076357688,-0.6489206118 ,1.8462754211|C,-1.1808941985,2.7980892979,0.9363814237|C,0.1525663193 ,2.3657760037,1.561801589|C,0.4598960991,2.8060454962,-0.9606014911|C, -0.9992827318,3.0584185752,-0.5556418223|H,-1.9457475583,1.9961540977, 1.1030432657|H,-1.5429943872,3.7234180534,1.451371509|H,-1.6709795425, 2.3897844737,-1.1537010765|H,-1.2689786619,4.1164306357,-0.8014475931| H,0.6145519743,3.0183817762,-2.0474410799|H,0.0408858802,2.1963500195, 2.6613554245|C,1.3282425676,3.6573132794,-0.0749867228|H,2.0034806475, 4.3908936559,-0.5231567276|C,1.1679892978,3.4279442114,1.2396553469|H, 1.6894150945,3.9419309481,2.051365281||Version=EM64W-G09RevC.01|State= 1-A|HF=-0.1599093|RMSD=4.024e-009|RMSF=3.090e-005|Dipole=1.1749357,1.6 468938,0.4305295|PG=C01 [X(C10H10O3)]||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY 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 Thu Nov 01 15:00:25 2012.