Entering Link 1 = C:\G09W\l1.exe PID= 3740. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 23-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\exercise\exoderiv.chk ----------------------------------------------------- # opt=(ts,modredundant,noeigen) am1 geom=connectivity ----------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=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; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.29618 0.70232 -0.66656 H -2.88666 1.24828 -1.41649 C -1.38538 1.35912 0.14171 H -1.21812 2.44373 0.03787 C -1.38369 -1.35973 0.14344 C -2.2953 -0.705 -0.66561 H -1.21555 -2.44435 0.04086 H -2.88497 -1.25263 -1.41497 C -0.96359 0.76159 1.4387 H -1.68369 1.12979 2.22279 H 0.04902 1.14786 1.73627 C -0.96176 -0.76014 1.43935 H -1.67972 -1.12928 2.22504 H 0.05197 -1.14406 1.73642 C 0.29951 -0.69945 -1.1099 C 0.29917 0.69924 -1.11004 H -0.0899 -1.35613 -1.89075 H -0.0906 1.35538 -1.89119 O 2.07356 0.00047 0.27933 C 1.42391 -1.13908 -0.23763 C 1.42316 1.13964 -0.23771 O 1.88189 -2.21909 0.09796 O 1.88069 2.2199 0.09765 The following ModRedundant input section has been read: B 5 15 D B 3 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 estimate D2E/DX2 ! ! R2 R(1,3) 1.3836 estimate D2E/DX2 ! ! R3 R(1,6) 1.4073 estimate D2E/DX2 ! ! R4 R(1,16) 2.633 estimate D2E/DX2 ! ! R5 R(1,18) 2.6059 estimate D2E/DX2 ! ! R6 R(3,4) 1.1023 estimate D2E/DX2 ! ! R7 R(3,9) 1.489 estimate D2E/DX2 ! ! R8 R(3,16) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R9 R(3,18) 2.4102 estimate D2E/DX2 ! ! R10 R(3,21) 2.8425 estimate D2E/DX2 ! ! R11 R(4,16) 2.5813 estimate D2E/DX2 ! ! R12 R(5,6) 1.3836 estimate D2E/DX2 ! ! R13 R(5,7) 1.1024 estimate D2E/DX2 ! ! R14 R(5,12) 1.4889 estimate D2E/DX2 ! ! R15 R(5,15) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R16 R(5,17) 2.4108 estimate D2E/DX2 ! ! R17 R(5,20) 2.8419 estimate D2E/DX2 ! ! R18 R(6,8) 1.0996 estimate D2E/DX2 ! ! R19 R(6,15) 2.6326 estimate D2E/DX2 ! ! R20 R(6,17) 2.6055 estimate D2E/DX2 ! ! R21 R(7,15) 2.5815 estimate D2E/DX2 ! ! R22 R(9,10) 1.1265 estimate D2E/DX2 ! ! R23 R(9,11) 1.1239 estimate D2E/DX2 ! ! R24 R(9,12) 1.5217 estimate D2E/DX2 ! ! R25 R(9,16) 2.8451 estimate D2E/DX2 ! ! R26 R(11,19) 2.7455 estimate D2E/DX2 ! ! R27 R(11,21) 2.4052 estimate D2E/DX2 ! ! R28 R(11,23) 2.6813 estimate D2E/DX2 ! ! R29 R(12,13) 1.1265 estimate D2E/DX2 ! ! R30 R(12,14) 1.124 estimate D2E/DX2 ! ! R31 R(12,15) 2.8448 estimate D2E/DX2 ! ! R32 R(14,19) 2.7422 estimate D2E/DX2 ! ! R33 R(14,20) 2.404 estimate D2E/DX2 ! ! R34 R(14,22) 2.6812 estimate D2E/DX2 ! ! R35 R(15,16) 1.3987 estimate D2E/DX2 ! ! R36 R(15,17) 1.0921 estimate D2E/DX2 ! ! R37 R(15,20) 1.4894 estimate D2E/DX2 ! ! R38 R(16,18) 1.0921 estimate D2E/DX2 ! ! R39 R(16,21) 1.4894 estimate D2E/DX2 ! ! R40 R(19,20) 1.4099 estimate D2E/DX2 ! ! R41 R(19,21) 1.41 estimate D2E/DX2 ! ! R42 R(20,22) 1.2202 estimate D2E/DX2 ! ! R43 R(21,23) 1.2202 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.0795 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8217 estimate D2E/DX2 ! ! A3 A(2,1,16) 114.5216 estimate D2E/DX2 ! ! A4 A(2,1,18) 90.5485 estimate D2E/DX2 ! ! A5 A(3,1,6) 118.2882 estimate D2E/DX2 ! ! A6 A(6,1,16) 89.9043 estimate D2E/DX2 ! ! A7 A(6,1,18) 104.5012 estimate D2E/DX2 ! ! A8 A(1,3,4) 120.7928 estimate D2E/DX2 ! ! A9 A(1,3,9) 120.3207 estimate D2E/DX2 ! ! A10 A(1,3,21) 122.3979 estimate D2E/DX2 ! ! A11 A(4,3,9) 115.7161 estimate D2E/DX2 ! ! A12 A(4,3,18) 80.8255 estimate D2E/DX2 ! ! A13 A(4,3,21) 85.0365 estimate D2E/DX2 ! ! A14 A(9,3,18) 125.5838 estimate D2E/DX2 ! ! A15 A(9,3,21) 78.7789 estimate D2E/DX2 ! ! A16 A(18,3,21) 49.9481 estimate D2E/DX2 ! ! A17 A(6,5,7) 120.7766 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.3376 estimate D2E/DX2 ! ! A19 A(6,5,20) 122.3964 estimate D2E/DX2 ! ! A20 A(7,5,12) 115.7209 estimate D2E/DX2 ! ! A21 A(7,5,17) 80.8566 estimate D2E/DX2 ! ! A22 A(7,5,20) 85.0219 estimate D2E/DX2 ! ! A23 A(12,5,17) 125.5715 estimate D2E/DX2 ! ! A24 A(12,5,20) 78.7833 estimate D2E/DX2 ! ! A25 A(17,5,20) 49.9507 estimate D2E/DX2 ! ! A26 A(1,6,5) 118.2962 estimate D2E/DX2 ! ! A27 A(1,6,8) 119.8165 estimate D2E/DX2 ! ! A28 A(1,6,15) 89.9078 estimate D2E/DX2 ! ! A29 A(1,6,17) 104.4842 estimate D2E/DX2 ! ! A30 A(5,6,8) 121.0742 estimate D2E/DX2 ! ! A31 A(8,6,15) 114.4941 estimate D2E/DX2 ! ! A32 A(8,6,17) 90.5161 estimate D2E/DX2 ! ! A33 A(3,9,10) 107.1011 estimate D2E/DX2 ! ! A34 A(3,9,11) 110.3601 estimate D2E/DX2 ! ! A35 A(3,9,12) 113.7034 estimate D2E/DX2 ! ! A36 A(10,9,11) 106.2202 estimate D2E/DX2 ! ! A37 A(10,9,12) 109.1074 estimate D2E/DX2 ! ! A38 A(10,9,16) 156.1283 estimate D2E/DX2 ! ! A39 A(11,9,12) 110.0289 estimate D2E/DX2 ! ! A40 A(11,9,16) 81.073 estimate D2E/DX2 ! ! A41 A(12,9,16) 88.7354 estimate D2E/DX2 ! ! A42 A(9,11,19) 112.3493 estimate D2E/DX2 ! ! A43 A(9,11,21) 107.2347 estimate D2E/DX2 ! ! A44 A(9,11,23) 126.2353 estimate D2E/DX2 ! ! A45 A(19,11,23) 48.628 estimate D2E/DX2 ! ! A46 A(5,12,9) 113.7027 estimate D2E/DX2 ! ! A47 A(5,12,13) 107.1254 estimate D2E/DX2 ! ! A48 A(5,12,14) 110.37 estimate D2E/DX2 ! ! A49 A(9,12,13) 109.0996 estimate D2E/DX2 ! ! A50 A(9,12,14) 110.046 estimate D2E/DX2 ! ! A51 A(9,12,15) 88.7864 estimate D2E/DX2 ! ! A52 A(13,12,14) 106.1737 estimate D2E/DX2 ! ! A53 A(13,12,15) 156.1392 estimate D2E/DX2 ! ! A54 A(14,12,15) 81.0406 estimate D2E/DX2 ! ! A55 A(12,14,19) 112.4511 estimate D2E/DX2 ! ! A56 A(12,14,20) 107.276 estimate D2E/DX2 ! ! A57 A(12,14,22) 126.2278 estimate D2E/DX2 ! ! A58 A(19,14,22) 48.6622 estimate D2E/DX2 ! ! A59 A(5,15,16) 107.4578 estimate D2E/DX2 ! ! A60 A(6,15,7) 49.0715 estimate D2E/DX2 ! ! A61 A(6,15,12) 53.9659 estimate D2E/DX2 ! ! A62 A(6,15,16) 90.1082 estimate D2E/DX2 ! ! A63 A(6,15,20) 130.1379 estimate D2E/DX2 ! ! A64 A(7,15,12) 47.6187 estimate D2E/DX2 ! ! A65 A(7,15,16) 132.5179 estimate D2E/DX2 ! ! A66 A(7,15,17) 72.7235 estimate D2E/DX2 ! ! A67 A(7,15,20) 88.9961 estimate D2E/DX2 ! ! A68 A(12,15,16) 91.2215 estimate D2E/DX2 ! ! A69 A(12,15,17) 118.0219 estimate D2E/DX2 ! ! A70 A(12,15,20) 78.674 estimate D2E/DX2 ! ! A71 A(16,15,17) 126.9533 estimate D2E/DX2 ! ! A72 A(16,15,20) 107.1822 estimate D2E/DX2 ! ! A73 A(17,15,20) 120.6935 estimate D2E/DX2 ! ! A74 A(1,16,4) 49.0731 estimate D2E/DX2 ! ! A75 A(1,16,9) 53.9557 estimate D2E/DX2 ! ! A76 A(1,16,15) 90.0797 estimate D2E/DX2 ! ! A77 A(1,16,21) 130.1576 estimate D2E/DX2 ! ! A78 A(3,16,15) 107.4619 estimate D2E/DX2 ! ! A79 A(4,16,9) 47.6173 estimate D2E/DX2 ! ! A80 A(4,16,15) 132.5253 estimate D2E/DX2 ! ! A81 A(4,16,18) 72.6779 estimate D2E/DX2 ! ! A82 A(4,16,21) 89.0432 estimate D2E/DX2 ! ! A83 A(9,16,15) 91.2567 estimate D2E/DX2 ! ! A84 A(9,16,18) 117.9829 estimate D2E/DX2 ! ! A85 A(9,16,21) 78.6842 estimate D2E/DX2 ! ! A86 A(15,16,18) 126.9397 estimate D2E/DX2 ! ! A87 A(15,16,21) 107.1847 estimate D2E/DX2 ! ! A88 A(18,16,21) 120.7058 estimate D2E/DX2 ! ! A89 A(11,19,14) 49.3716 estimate D2E/DX2 ! ! A90 A(11,19,20) 101.1031 estimate D2E/DX2 ! ! A91 A(14,19,21) 101.0695 estimate D2E/DX2 ! ! A92 A(20,19,21) 107.8187 estimate D2E/DX2 ! ! A93 A(5,20,14) 47.6179 estimate D2E/DX2 ! ! A94 A(5,20,19) 117.9559 estimate D2E/DX2 ! ! A95 A(5,20,22) 105.3794 estimate D2E/DX2 ! ! A96 A(14,20,15) 92.9053 estimate D2E/DX2 ! ! A97 A(15,20,19) 108.9051 estimate D2E/DX2 ! ! A98 A(15,20,22) 134.8855 estimate D2E/DX2 ! ! A99 A(19,20,22) 116.2071 estimate D2E/DX2 ! ! A100 A(3,21,11) 47.5999 estimate D2E/DX2 ! ! A101 A(3,21,19) 117.982 estimate D2E/DX2 ! ! A102 A(3,21,23) 105.3934 estimate D2E/DX2 ! ! A103 A(11,21,16) 92.8969 estimate D2E/DX2 ! ! A104 A(16,21,19) 108.9044 estimate D2E/DX2 ! ! A105 A(16,21,23) 134.8909 estimate D2E/DX2 ! ! A106 A(19,21,23) 116.2023 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -1.1578 estimate D2E/DX2 ! ! D2 D(2,1,3,9) 157.8614 estimate D2E/DX2 ! ! D3 D(2,1,3,21) -106.1615 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 168.5124 estimate D2E/DX2 ! ! D5 D(6,1,3,9) -32.4684 estimate D2E/DX2 ! ! D6 D(6,1,3,21) 63.5086 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 169.8004 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 0.0128 estimate D2E/DX2 ! ! D9 D(2,1,6,15) 118.4983 estimate D2E/DX2 ! ! D10 D(2,1,6,17) 99.148 estimate D2E/DX2 ! ! D11 D(3,1,6,5) -0.0037 estimate D2E/DX2 ! ! D12 D(3,1,6,8) -169.7913 estimate D2E/DX2 ! ! D13 D(3,1,6,15) -51.3058 estimate D2E/DX2 ! ! D14 D(3,1,6,17) -70.6561 estimate D2E/DX2 ! ! D15 D(16,1,6,5) 51.2827 estimate D2E/DX2 ! ! D16 D(16,1,6,8) -118.5048 estimate D2E/DX2 ! ! D17 D(16,1,6,15) -0.0193 estimate D2E/DX2 ! ! D18 D(16,1,6,17) -19.3696 estimate D2E/DX2 ! ! D19 D(18,1,6,5) 70.6137 estimate D2E/DX2 ! ! D20 D(18,1,6,8) -99.1739 estimate D2E/DX2 ! ! D21 D(18,1,6,15) 19.3116 estimate D2E/DX2 ! ! D22 D(18,1,6,17) -0.0387 estimate D2E/DX2 ! ! D23 D(2,1,16,4) 83.6504 estimate D2E/DX2 ! ! D24 D(2,1,16,9) 145.4578 estimate D2E/DX2 ! ! D25 D(2,1,16,15) -123.0459 estimate D2E/DX2 ! ! D26 D(2,1,16,21) 124.1393 estimate D2E/DX2 ! ! D27 D(6,1,16,4) -153.2673 estimate D2E/DX2 ! ! D28 D(6,1,16,9) -91.4599 estimate D2E/DX2 ! ! D29 D(6,1,16,15) 0.0364 estimate D2E/DX2 ! ! D30 D(6,1,16,21) -112.7784 estimate D2E/DX2 ! ! D31 D(1,3,9,10) -89.4813 estimate D2E/DX2 ! ! D32 D(1,3,9,11) 155.3111 estimate D2E/DX2 ! ! D33 D(1,3,9,12) 31.1234 estimate D2E/DX2 ! ! D34 D(4,3,9,10) 70.5571 estimate D2E/DX2 ! ! D35 D(4,3,9,11) -44.6506 estimate D2E/DX2 ! ! D36 D(4,3,9,12) -168.8382 estimate D2E/DX2 ! ! D37 D(18,3,9,10) 167.853 estimate D2E/DX2 ! ! D38 D(18,3,9,11) 52.6453 estimate D2E/DX2 ! ! D39 D(18,3,9,12) -71.5424 estimate D2E/DX2 ! ! D40 D(21,3,9,10) 149.4028 estimate D2E/DX2 ! ! D41 D(21,3,9,11) 34.1951 estimate D2E/DX2 ! ! D42 D(21,3,9,12) -89.9925 estimate D2E/DX2 ! ! D43 D(16,3,18,1) 110.0942 estimate D2E/DX2 ! ! D44 D(1,3,21,11) -138.4011 estimate D2E/DX2 ! ! D45 D(1,3,21,19) -80.9691 estimate D2E/DX2 ! ! D46 D(1,3,21,23) 147.358 estimate D2E/DX2 ! ! D47 D(4,3,21,11) 97.9928 estimate D2E/DX2 ! ! D48 D(4,3,21,19) 155.4248 estimate D2E/DX2 ! ! D49 D(4,3,21,23) 23.7518 estimate D2E/DX2 ! ! D50 D(9,3,21,11) -19.4759 estimate D2E/DX2 ! ! D51 D(9,3,21,19) 37.9561 estimate D2E/DX2 ! ! D52 D(9,3,21,23) -93.7169 estimate D2E/DX2 ! ! D53 D(18,3,21,11) -179.8277 estimate D2E/DX2 ! ! D54 D(18,3,21,19) -122.3957 estimate D2E/DX2 ! ! D55 D(18,3,21,23) 105.9314 estimate D2E/DX2 ! ! D56 D(7,5,6,1) -168.5242 estimate D2E/DX2 ! ! D57 D(7,5,6,8) 1.1293 estimate D2E/DX2 ! ! D58 D(12,5,6,1) 32.4383 estimate D2E/DX2 ! ! D59 D(12,5,6,8) -157.9082 estimate D2E/DX2 ! ! D60 D(20,5,6,1) -63.5556 estimate D2E/DX2 ! ! D61 D(20,5,6,8) 106.0979 estimate D2E/DX2 ! ! D62 D(6,5,12,9) -31.011 estimate D2E/DX2 ! ! D63 D(6,5,12,13) 89.6003 estimate D2E/DX2 ! ! D64 D(6,5,12,14) -155.2285 estimate D2E/DX2 ! ! D65 D(7,5,12,9) 168.9376 estimate D2E/DX2 ! ! D66 D(7,5,12,13) -70.451 estimate D2E/DX2 ! ! D67 D(7,5,12,14) 44.7202 estimate D2E/DX2 ! ! D68 D(17,5,12,9) 71.6029 estimate D2E/DX2 ! ! D69 D(17,5,12,13) -167.7857 estimate D2E/DX2 ! ! D70 D(17,5,12,14) -52.6145 estimate D2E/DX2 ! ! D71 D(20,5,12,9) 90.1077 estimate D2E/DX2 ! ! D72 D(20,5,12,13) -149.281 estimate D2E/DX2 ! ! D73 D(20,5,12,14) -34.1098 estimate D2E/DX2 ! ! D74 D(6,5,20,14) 138.3837 estimate D2E/DX2 ! ! D75 D(6,5,20,19) 81.0798 estimate D2E/DX2 ! ! D76 D(6,5,20,22) -147.2758 estimate D2E/DX2 ! ! D77 D(7,5,20,14) -98.0408 estimate D2E/DX2 ! ! D78 D(7,5,20,19) -155.3447 estimate D2E/DX2 ! ! D79 D(7,5,20,22) -23.7003 estimate D2E/DX2 ! ! D80 D(12,5,20,14) 19.4359 estimate D2E/DX2 ! ! D81 D(12,5,20,19) -37.868 estimate D2E/DX2 ! ! D82 D(12,5,20,22) 93.7764 estimate D2E/DX2 ! ! D83 D(17,5,20,14) 179.7269 estimate D2E/DX2 ! ! D84 D(17,5,20,19) 122.423 estimate D2E/DX2 ! ! D85 D(17,5,20,22) -105.9326 estimate D2E/DX2 ! ! D86 D(1,6,15,7) 153.2721 estimate D2E/DX2 ! ! D87 D(1,6,15,12) 91.4682 estimate D2E/DX2 ! ! D88 D(1,6,15,16) 0.0364 estimate D2E/DX2 ! ! D89 D(1,6,15,20) 112.8669 estimate D2E/DX2 ! ! D90 D(8,6,15,7) -83.6578 estimate D2E/DX2 ! ! D91 D(8,6,15,12) -145.4616 estimate D2E/DX2 ! ! D92 D(8,6,15,16) 123.1065 estimate D2E/DX2 ! ! D93 D(8,6,15,20) -124.0629 estimate D2E/DX2 ! ! D94 D(15,6,17,5) 60.5577 estimate D2E/DX2 ! ! D95 D(3,9,11,19) -75.4429 estimate D2E/DX2 ! ! D96 D(3,9,11,21) -43.0109 estimate D2E/DX2 ! ! D97 D(3,9,11,23) -21.2235 estimate D2E/DX2 ! ! D98 D(10,9,11,19) 168.7963 estimate D2E/DX2 ! ! D99 D(10,9,11,21) -158.7717 estimate D2E/DX2 ! ! D100 D(10,9,11,23) -136.9842 estimate D2E/DX2 ! ! D101 D(12,9,11,19) 50.8332 estimate D2E/DX2 ! ! D102 D(12,9,11,21) 83.2651 estimate D2E/DX2 ! ! D103 D(12,9,11,23) 105.0526 estimate D2E/DX2 ! ! D104 D(16,9,11,19) -34.5184 estimate D2E/DX2 ! ! D105 D(16,9,11,21) -2.0865 estimate D2E/DX2 ! ! D106 D(16,9,11,23) 19.701 estimate D2E/DX2 ! ! D107 D(3,9,12,5) -0.0712 estimate D2E/DX2 ! ! D108 D(3,9,12,13) -119.5663 estimate D2E/DX2 ! ! D109 D(3,9,12,14) 124.3211 estimate D2E/DX2 ! ! D110 D(3,9,12,15) 44.3151 estimate D2E/DX2 ! ! D111 D(10,9,12,5) 119.399 estimate D2E/DX2 ! ! D112 D(10,9,12,13) -0.0961 estimate D2E/DX2 ! ! D113 D(10,9,12,14) -116.2087 estimate D2E/DX2 ! ! D114 D(10,9,12,15) 163.7853 estimate D2E/DX2 ! ! D115 D(11,9,12,5) -124.4376 estimate D2E/DX2 ! ! D116 D(11,9,12,13) 116.0672 estimate D2E/DX2 ! ! D117 D(11,9,12,14) -0.0453 estimate D2E/DX2 ! ! D118 D(11,9,12,15) -80.0514 estimate D2E/DX2 ! ! D119 D(16,9,12,5) -44.4146 estimate D2E/DX2 ! ! D120 D(16,9,12,13) -163.9098 estimate D2E/DX2 ! ! D121 D(16,9,12,14) 79.9777 estimate D2E/DX2 ! ! D122 D(16,9,12,15) -0.0284 estimate D2E/DX2 ! ! D123 D(10,9,16,1) -50.1505 estimate D2E/DX2 ! ! D124 D(10,9,16,4) 14.2074 estimate D2E/DX2 ! ! D125 D(10,9,16,15) -139.3344 estimate D2E/DX2 ! ! D126 D(10,9,16,18) -5.5174 estimate D2E/DX2 ! ! D127 D(10,9,16,21) 113.3886 estimate D2E/DX2 ! ! D128 D(11,9,16,1) -160.2561 estimate D2E/DX2 ! ! D129 D(11,9,16,4) -95.8982 estimate D2E/DX2 ! ! D130 D(11,9,16,15) 110.5601 estimate D2E/DX2 ! ! D131 D(11,9,16,18) -115.623 estimate D2E/DX2 ! ! D132 D(11,9,16,21) 3.283 estimate D2E/DX2 ! ! D133 D(12,9,16,1) 89.2416 estimate D2E/DX2 ! ! D134 D(12,9,16,4) 153.5995 estimate D2E/DX2 ! ! D135 D(12,9,16,15) 0.0577 estimate D2E/DX2 ! ! D136 D(12,9,16,18) 133.8747 estimate D2E/DX2 ! ! D137 D(12,9,16,21) -107.2194 estimate D2E/DX2 ! ! D138 D(9,11,19,14) -53.3125 estimate D2E/DX2 ! ! D139 D(9,11,19,20) -17.9826 estimate D2E/DX2 ! ! D140 D(23,11,19,14) -172.6233 estimate D2E/DX2 ! ! D141 D(23,11,19,20) -137.2934 estimate D2E/DX2 ! ! D142 D(9,11,21,3) 26.9782 estimate D2E/DX2 ! ! D143 D(9,11,21,16) 3.9447 estimate D2E/DX2 ! ! D144 D(5,12,14,19) 75.3989 estimate D2E/DX2 ! ! D145 D(5,12,14,20) 42.9219 estimate D2E/DX2 ! ! D146 D(5,12,14,22) 21.0753 estimate D2E/DX2 ! ! D147 D(9,12,14,19) -50.8959 estimate D2E/DX2 ! ! D148 D(9,12,14,20) -83.3729 estimate D2E/DX2 ! ! D149 D(9,12,14,22) -105.2195 estimate D2E/DX2 ! ! D150 D(13,12,14,19) -168.8324 estimate D2E/DX2 ! ! D151 D(13,12,14,20) 158.6906 estimate D2E/DX2 ! ! D152 D(13,12,14,22) 136.844 estimate D2E/DX2 ! ! D153 D(15,12,14,19) 34.4955 estimate D2E/DX2 ! ! D154 D(15,12,14,20) 2.0184 estimate D2E/DX2 ! ! D155 D(15,12,14,22) -19.8282 estimate D2E/DX2 ! ! D156 D(9,12,15,6) -89.1874 estimate D2E/DX2 ! ! D157 D(9,12,15,7) -153.5356 estimate D2E/DX2 ! ! D158 D(9,12,15,16) 0.0577 estimate D2E/DX2 ! ! D159 D(9,12,15,17) -133.7707 estimate D2E/DX2 ! ! D160 D(9,12,15,20) 107.3398 estimate D2E/DX2 ! ! D161 D(13,12,15,6) 50.3814 estimate D2E/DX2 ! ! D162 D(13,12,15,7) -13.9669 estimate D2E/DX2 ! ! D163 D(13,12,15,16) 139.6265 estimate D2E/DX2 ! ! D164 D(13,12,15,17) 5.798 estimate D2E/DX2 ! ! D165 D(13,12,15,20) -113.0914 estimate D2E/DX2 ! ! D166 D(14,12,15,6) 160.2993 estimate D2E/DX2 ! ! D167 D(14,12,15,7) 95.951 estimate D2E/DX2 ! ! D168 D(14,12,15,16) -110.4556 estimate D2E/DX2 ! ! D169 D(14,12,15,17) 115.7159 estimate D2E/DX2 ! ! D170 D(14,12,15,20) -3.1735 estimate D2E/DX2 ! ! D171 D(12,14,19,11) 53.3301 estimate D2E/DX2 ! ! D172 D(12,14,19,21) 18.0744 estimate D2E/DX2 ! ! D173 D(22,14,19,11) 172.5511 estimate D2E/DX2 ! ! D174 D(22,14,19,21) 137.2953 estimate D2E/DX2 ! ! D175 D(12,14,20,5) -26.9241 estimate D2E/DX2 ! ! D176 D(12,14,20,15) -3.8151 estimate D2E/DX2 ! ! D177 D(5,15,16,1) -26.9713 estimate D2E/DX2 ! ! D178 D(5,15,16,3) -0.0488 estimate D2E/DX2 ! ! D179 D(5,15,16,4) 0.4532 estimate D2E/DX2 ! ! D180 D(5,15,16,9) 26.9765 estimate D2E/DX2 ! ! D181 D(5,15,16,18) -100.1576 estimate D2E/DX2 ! ! D182 D(5,15,16,21) 105.5184 estimate D2E/DX2 ! ! D183 D(6,15,16,1) -0.0195 estimate D2E/DX2 ! ! D184 D(6,15,16,3) 26.9031 estimate D2E/DX2 ! ! D185 D(6,15,16,4) 27.4051 estimate D2E/DX2 ! ! D186 D(6,15,16,9) 53.9283 estimate D2E/DX2 ! ! D187 D(6,15,16,18) -73.2058 estimate D2E/DX2 ! ! D188 D(6,15,16,21) 132.4703 estimate D2E/DX2 ! ! D189 D(7,15,16,1) -27.5099 estimate D2E/DX2 ! ! D190 D(7,15,16,3) -0.5874 estimate D2E/DX2 ! ! D191 D(7,15,16,4) -0.0854 estimate D2E/DX2 ! ! D192 D(7,15,16,9) 26.4379 estimate D2E/DX2 ! ! D193 D(7,15,16,18) -100.6962 estimate D2E/DX2 ! ! D194 D(7,15,16,21) 104.9798 estimate D2E/DX2 ! ! D195 D(12,15,16,1) -53.9787 estimate D2E/DX2 ! ! D196 D(12,15,16,3) -27.0562 estimate D2E/DX2 ! ! D197 D(12,15,16,4) -26.5541 estimate D2E/DX2 ! ! D198 D(12,15,16,9) -0.0309 estimate D2E/DX2 ! ! D199 D(12,15,16,18) -127.165 estimate D2E/DX2 ! ! D200 D(12,15,16,21) 78.511 estimate D2E/DX2 ! ! D201 D(17,15,16,1) 73.1838 estimate D2E/DX2 ! ! D202 D(17,15,16,3) 100.1064 estimate D2E/DX2 ! ! D203 D(17,15,16,4) 100.6084 estimate D2E/DX2 ! ! D204 D(17,15,16,9) 127.1316 estimate D2E/DX2 ! ! D205 D(17,15,16,18) -0.0025 estimate D2E/DX2 ! ! D206 D(17,15,16,21) -154.3264 estimate D2E/DX2 ! ! D207 D(20,15,16,1) -132.4991 estimate D2E/DX2 ! ! D208 D(20,15,16,3) -105.5766 estimate D2E/DX2 ! ! D209 D(20,15,16,4) -105.0746 estimate D2E/DX2 ! ! D210 D(20,15,16,9) -78.5513 estimate D2E/DX2 ! ! D211 D(20,15,16,18) 154.3146 estimate D2E/DX2 ! ! D212 D(20,15,16,21) -0.0094 estimate D2E/DX2 ! ! D213 D(6,15,20,14) -16.0451 estimate D2E/DX2 ! ! D214 D(6,15,20,19) -104.8302 estimate D2E/DX2 ! ! D215 D(6,15,20,22) 75.7607 estimate D2E/DX2 ! ! D216 D(7,15,20,14) -45.3725 estimate D2E/DX2 ! ! D217 D(7,15,20,19) -134.1576 estimate D2E/DX2 ! ! D218 D(7,15,20,22) 46.4333 estimate D2E/DX2 ! ! D219 D(12,15,20,14) 1.467 estimate D2E/DX2 ! ! D220 D(12,15,20,19) -87.3182 estimate D2E/DX2 ! ! D221 D(12,15,20,22) 93.2728 estimate D2E/DX2 ! ! D222 D(16,15,20,14) 89.2217 estimate D2E/DX2 ! ! D223 D(16,15,20,19) 0.4366 estimate D2E/DX2 ! ! D224 D(16,15,20,22) -178.9725 estimate D2E/DX2 ! ! D225 D(17,15,20,14) -114.5288 estimate D2E/DX2 ! ! D226 D(17,15,20,19) 156.6861 estimate D2E/DX2 ! ! D227 D(17,15,20,22) -22.723 estimate D2E/DX2 ! ! D228 D(1,16,21,11) 15.9278 estimate D2E/DX2 ! ! D229 D(1,16,21,19) 104.8189 estimate D2E/DX2 ! ! D230 D(1,16,21,23) -75.797 estimate D2E/DX2 ! ! D231 D(4,16,21,11) 45.3108 estimate D2E/DX2 ! ! D232 D(4,16,21,19) 134.2019 estimate D2E/DX2 ! ! D233 D(4,16,21,23) -46.414 estimate D2E/DX2 ! ! D234 D(9,16,21,11) -1.5168 estimate D2E/DX2 ! ! D235 D(9,16,21,19) 87.3743 estimate D2E/DX2 ! ! D236 D(9,16,21,23) -93.2415 estimate D2E/DX2 ! ! D237 D(15,16,21,11) -89.3119 estimate D2E/DX2 ! ! D238 D(15,16,21,19) -0.4208 estimate D2E/DX2 ! ! D239 D(15,16,21,23) 178.9634 estimate D2E/DX2 ! ! D240 D(18,16,21,11) 114.4401 estimate D2E/DX2 ! ! D241 D(18,16,21,19) -156.6688 estimate D2E/DX2 ! ! D242 D(18,16,21,23) 22.7153 estimate D2E/DX2 ! ! D243 D(11,19,20,5) 8.4005 estimate D2E/DX2 ! ! D244 D(11,19,20,15) 62.2921 estimate D2E/DX2 ! ! D245 D(11,19,20,22) -118.1746 estimate D2E/DX2 ! ! D246 D(21,19,20,5) -54.5898 estimate D2E/DX2 ! ! D247 D(21,19,20,15) -0.6982 estimate D2E/DX2 ! ! D248 D(21,19,20,22) 178.8352 estimate D2E/DX2 ! ! D249 D(14,19,21,3) -8.4893 estimate D2E/DX2 ! ! D250 D(14,19,21,16) -62.358 estimate D2E/DX2 ! ! D251 D(14,19,21,23) 118.1283 estimate D2E/DX2 ! ! D252 D(20,19,21,3) 54.561 estimate D2E/DX2 ! ! D253 D(20,19,21,16) 0.6924 estimate D2E/DX2 ! ! D254 D(20,19,21,23) -178.8213 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296176 0.702324 -0.666563 2 1 0 -2.886659 1.248281 -1.416486 3 6 0 -1.385376 1.359118 0.141708 4 1 0 -1.218116 2.443730 0.037866 5 6 0 -1.383693 -1.359732 0.143443 6 6 0 -2.295300 -0.704996 -0.665606 7 1 0 -1.215550 -2.444353 0.040864 8 1 0 -2.884973 -1.252629 -1.414966 9 6 0 -0.963589 0.761593 1.438704 10 1 0 -1.683686 1.129793 2.222795 11 1 0 0.049018 1.147863 1.736267 12 6 0 -0.961757 -0.760137 1.439349 13 1 0 -1.679720 -1.129279 2.225036 14 1 0 0.051970 -1.144056 1.736424 15 6 0 0.299508 -0.699447 -1.109896 16 6 0 0.299171 0.699241 -1.110037 17 1 0 -0.089904 -1.356129 -1.890749 18 1 0 -0.090600 1.355383 -1.891194 19 8 0 2.073556 0.000474 0.279333 20 6 0 1.423908 -1.139085 -0.237626 21 6 0 1.423163 1.139642 -0.237714 22 8 0 1.881885 -2.219093 0.097959 23 8 0 1.880692 2.219904 0.097654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099601 0.000000 3 C 1.383560 2.166587 0.000000 4 H 2.165856 2.515606 1.102335 0.000000 5 C 2.395999 3.390283 2.718852 3.808528 0.000000 6 C 1.407321 2.174584 2.395890 3.401423 1.383570 7 H 3.401438 4.307205 3.808596 4.888084 1.102359 8 H 2.174541 2.500911 3.390169 4.307227 2.166553 9 C 2.492278 3.476661 1.489007 2.203796 2.520755 10 H 2.984336 3.834781 2.114829 2.591736 3.257519 11 H 3.387039 4.309076 2.155165 2.483841 3.298149 12 C 2.890386 3.986826 2.520828 3.506371 1.488931 13 H 3.477950 4.513333 3.258683 4.214639 2.115129 14 H 3.833700 4.929468 3.297721 4.167784 2.155280 15 C 2.983132 3.746905 2.939904 3.674248 2.200000 16 C 2.632965 3.247286 2.200001 2.581295 2.939833 17 H 3.256300 3.850936 3.630660 4.408100 2.410776 18 H 2.605911 2.838091 2.410217 2.485370 3.630935 19 O 4.525690 5.388558 3.718745 4.106447 3.717687 20 C 4.172984 5.066577 3.778490 4.460128 2.841922 21 C 3.769435 4.469437 2.842538 2.958537 3.777643 22 O 5.155130 6.087301 4.845669 5.599601 3.377065 23 O 4.509247 5.095518 3.377883 3.107456 4.844801 6 7 8 9 10 6 C 0.000000 7 H 2.165715 0.000000 8 H 1.099616 2.515277 0.000000 9 C 2.890062 3.506498 3.986507 0.000000 10 H 3.476116 4.213608 4.511355 1.126458 0.000000 11 H 3.833786 4.168638 4.929598 1.123887 1.799805 12 C 2.492432 2.203805 3.476841 1.521731 2.169517 13 H 2.985761 2.591425 3.836335 2.169460 2.259077 14 H 3.387064 2.484413 4.309139 2.179792 2.901628 15 C 2.632575 2.581539 3.246535 3.197721 4.287890 16 C 2.983401 3.674390 3.747206 2.845090 3.901905 17 H 2.605517 2.486451 2.837162 4.041451 5.063713 18 H 3.256982 4.408668 3.851888 3.493268 4.417433 19 O 4.525207 4.105151 5.387757 3.338817 4.378272 20 C 3.768834 2.957705 4.468274 3.481781 4.567123 21 C 4.172859 4.459308 5.066450 2.941069 3.963169 22 O 4.508259 3.106141 5.093715 4.333453 5.333222 23 O 5.155242 5.598681 6.087533 3.466270 4.290612 11 12 13 14 15 11 H 0.000000 12 C 2.179517 0.000000 13 H 2.900484 1.126517 0.000000 14 H 2.291921 1.123961 1.799364 0.000000 15 C 3.402344 2.844842 3.901778 2.891452 0.000000 16 C 2.892281 3.196732 4.287448 3.400176 1.398688 17 H 4.409594 3.493549 4.417993 3.636137 1.092064 18 H 3.636073 4.040651 5.063813 4.407622 2.232697 19 O 2.745526 3.337258 4.375978 2.742239 2.359469 20 C 3.319142 2.940619 3.961982 2.403978 1.489434 21 C 2.405191 3.479877 4.565197 3.315519 2.324984 22 O 4.168915 3.466148 4.289194 2.681206 2.504427 23 O 2.681297 4.331317 5.330977 4.164855 3.532836 16 17 18 19 20 16 C 0.000000 17 H 2.232809 0.000000 18 H 1.092084 2.711512 0.000000 19 O 2.359464 3.351147 3.351199 0.000000 20 C 2.324990 2.252011 3.354160 1.409923 0.000000 21 C 1.489382 3.354217 2.252114 1.409983 2.278727 22 O 3.532834 2.930464 4.541399 2.235198 1.220155 23 O 2.504424 4.541476 2.930683 2.235190 3.406445 21 22 23 21 C 0.000000 22 O 3.406494 0.000000 23 O 1.220152 4.438997 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296176 0.702324 -0.666563 2 1 0 -2.886659 1.248281 -1.416486 3 6 0 -1.385376 1.359118 0.141708 4 1 0 -1.218116 2.443730 0.037866 5 6 0 -1.383693 -1.359732 0.143443 6 6 0 -2.295300 -0.704996 -0.665606 7 1 0 -1.215550 -2.444353 0.040864 8 1 0 -2.884973 -1.252629 -1.414966 9 6 0 -0.963589 0.761593 1.438704 10 1 0 -1.683686 1.129793 2.222795 11 1 0 0.049018 1.147863 1.736267 12 6 0 -0.961757 -0.760137 1.439349 13 1 0 -1.679720 -1.129279 2.225036 14 1 0 0.051970 -1.144056 1.736424 15 6 0 0.299507 -0.699447 -1.109896 16 6 0 0.299171 0.699241 -1.110037 17 1 0 -0.089904 -1.356129 -1.890749 18 1 0 -0.090600 1.355383 -1.891194 19 8 0 2.073556 0.000474 0.279333 20 6 0 1.423908 -1.139085 -0.237626 21 6 0 1.423163 1.139642 -0.237714 22 8 0 1.881885 -2.219093 0.097959 23 8 0 1.880692 2.219904 0.097654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168338 0.8822007 0.6765520 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.6172393348 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=895364. SCF Done: E(RAM1) = -0.509877762755E-01 A.U. after 17 cycles Convg = 0.3584D-08 -V/T = 0.9989 ********************************************************************** 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 -- -1.55731 -1.45645 -1.44640 -1.37129 -1.23668 Alpha occ. eigenvalues -- -1.18828 -1.18285 -0.97237 -0.89411 -0.86646 Alpha occ. eigenvalues -- -0.83324 -0.81353 -0.68109 -0.66455 -0.65469 Alpha occ. eigenvalues -- -0.64494 -0.63322 -0.59213 -0.58307 -0.57122 Alpha occ. eigenvalues -- -0.55603 -0.55030 -0.54519 -0.53058 -0.52119 Alpha occ. eigenvalues -- -0.47890 -0.46855 -0.45637 -0.45535 -0.44448 Alpha occ. eigenvalues -- -0.43412 -0.42688 -0.36891 -0.34146 Alpha virt. eigenvalues -- -0.04189 -0.01918 0.03526 0.05095 0.06233 Alpha virt. eigenvalues -- 0.06517 0.09033 0.10374 0.11633 0.11951 Alpha virt. eigenvalues -- 0.12452 0.12896 0.13442 0.13835 0.14279 Alpha virt. eigenvalues -- 0.14552 0.14904 0.15342 0.15658 0.15939 Alpha virt. eigenvalues -- 0.15945 0.16534 0.17814 0.18308 0.19263 Alpha virt. eigenvalues -- 0.19383 0.22466 0.22807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148630 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860946 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.094665 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862002 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.094654 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148538 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861993 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860958 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149776 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897005 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.893902 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149837 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897008 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.893899 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.197943 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.198039 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826027 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826017 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264024 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.676917 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.676877 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.260186 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.260158 Mulliken atomic charges: 1 1 C -0.148630 2 H 0.139054 3 C -0.094665 4 H 0.137998 5 C -0.094654 6 C -0.148538 7 H 0.138007 8 H 0.139042 9 C -0.149776 10 H 0.102995 11 H 0.106098 12 C -0.149837 13 H 0.102992 14 H 0.106101 15 C -0.197943 16 C -0.198039 17 H 0.173973 18 H 0.173983 19 O -0.264024 20 C 0.323083 21 C 0.323123 22 O -0.260186 23 O -0.260158 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009576 3 C 0.043333 5 C 0.043353 6 C -0.009495 9 C 0.059318 12 C 0.059256 15 C -0.023970 16 C -0.024056 19 O -0.264024 20 C 0.323083 21 C 0.323123 22 O -0.260186 23 O -0.260158 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0503 Y= -0.0014 Z= -1.8530 Tot= 5.3796 N-N= 4.706172393348D+02 E-N=-8.433355226201D+02 KE=-4.715654111782D+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 -0.000016929 -0.000028029 -0.000017469 2 1 0.000007744 0.000006321 -0.000004191 3 6 -0.007238327 0.002857355 0.005461347 4 1 -0.000016501 0.000009058 -0.000013293 5 6 -0.007247467 -0.002881547 0.005411900 6 6 -0.000021694 0.000025658 -0.000022025 7 1 0.000002226 0.000001635 -0.000004804 8 1 -0.000002500 -0.000007534 0.000011422 9 6 0.000002932 -0.000009531 -0.000085896 10 1 0.000020460 -0.000007195 0.000030681 11 1 0.000022015 0.000033126 0.000033846 12 6 -0.000032011 -0.000019424 0.000041179 13 1 -0.000005055 0.000014384 -0.000021518 14 1 0.000007615 0.000005861 -0.000008529 15 6 0.007325451 0.002858495 -0.005380385 16 6 0.007257000 -0.002873442 -0.005413050 17 1 -0.000011363 0.000010420 -0.000010442 18 1 0.000011241 -0.000001643 -0.000000685 19 8 -0.000013976 0.000020439 -0.000012579 20 6 -0.000052159 0.000004140 0.000000429 21 6 -0.000004036 -0.000017246 -0.000004079 22 8 0.000010777 0.000005093 -0.000000969 23 8 -0.000005446 -0.000006394 0.000009107 ------------------------------------------------------------------- Cartesian Forces: Max 0.007325451 RMS 0.002289008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002161811 RMS 0.000319074 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00005582 RMS(Int)= 0.00022132 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296222 0.702392 -0.666493 2 1 0 -2.886693 1.248354 -1.416422 3 6 0 -1.385627 1.359231 0.141893 4 1 0 -1.218284 2.443702 0.037988 5 6 0 -1.383655 -1.359723 0.143420 6 6 0 -2.295264 -0.704980 -0.665605 7 1 0 -1.215490 -2.444342 0.040833 8 1 0 -2.884906 -1.252621 -1.414982 9 6 0 -0.963666 0.761662 1.438729 10 1 0 -1.683761 1.129861 2.222821 11 1 0 0.049003 1.147892 1.736264 12 6 0 -0.961758 -0.760114 1.439339 13 1 0 -1.679733 -1.129225 2.225029 14 1 0 0.051976 -1.144052 1.736394 15 6 0 0.299601 -0.699482 -1.109948 16 6 0 0.299340 0.699122 -1.110144 17 1 0 -0.089832 -1.356146 -1.890759 18 1 0 -0.090460 1.355240 -1.891181 19 8 0 2.073556 0.000434 0.279284 20 6 0 1.423940 -1.139117 -0.237664 21 6 0 1.423171 1.139579 -0.237776 22 8 0 1.881881 -2.219126 0.097942 23 8 0 1.880653 2.219870 0.097603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099601 0.000000 3 C 1.383513 2.166526 0.000000 4 H 2.165733 2.515502 1.102215 0.000000 5 C 2.396050 3.390323 2.718955 3.808478 0.000000 6 C 1.407373 2.174632 2.395925 3.401342 1.383561 7 H 3.401504 4.307263 3.808717 4.888046 1.102362 8 H 2.174595 2.500976 3.390202 4.307152 2.166528 9 C 2.492223 3.476606 1.488934 2.203671 2.520812 10 H 2.984287 3.834733 2.114653 2.591591 3.257606 11 H 3.387003 4.309041 2.155191 2.483804 3.298150 12 C 2.890371 3.986814 2.520844 3.506284 1.488937 13 H 3.477899 4.513291 3.258584 4.214486 2.115157 14 H 3.833700 4.929465 3.297812 4.167748 2.155253 15 C 2.983320 3.747059 2.940305 3.674416 2.200045 16 C 2.633207 3.247501 2.200557 2.581656 2.939853 17 H 3.256465 3.851083 3.630982 4.408210 2.410784 18 H 2.606042 2.838263 2.410573 2.485644 3.630838 19 O 4.525726 5.388579 3.719026 4.106579 3.717633 20 C 4.173087 5.066660 3.778819 4.460261 2.841915 21 C 3.769458 4.469448 2.842840 2.958727 3.777578 22 O 5.155208 6.087365 4.845944 5.599695 3.377035 23 O 4.509197 5.095459 3.378053 3.107582 4.844718 6 7 8 9 10 6 C 0.000000 7 H 2.165721 0.000000 8 H 1.099616 2.515263 0.000000 9 C 2.890054 3.506564 3.986499 0.000000 10 H 3.476144 4.213701 4.511384 1.126458 0.000000 11 H 3.833758 4.168642 4.929568 1.123922 1.799871 12 C 2.492402 2.203820 3.476811 1.521777 2.169593 13 H 2.985738 2.591480 3.836320 2.169441 2.259090 14 H 3.387023 2.484382 4.309088 2.179881 2.901736 15 C 2.632640 2.581537 3.246551 3.197896 4.288073 16 C 2.983469 3.674347 3.747219 2.845321 3.902164 17 H 2.605562 2.486429 2.837168 4.041558 5.063831 18 H 3.256947 4.408537 3.851836 3.493297 4.417513 19 O 4.525154 4.105072 5.387674 3.338937 4.378399 20 C 3.768832 2.957662 4.468234 3.481942 4.567281 21 C 4.172793 4.459221 5.066356 2.941170 3.963289 22 O 4.508235 3.106073 5.093656 4.333583 5.333350 23 O 5.155145 5.598589 6.087418 3.466286 4.290655 11 12 13 14 15 11 H 0.000000 12 C 2.179515 0.000000 13 H 2.900462 1.126517 0.000000 14 H 2.291946 1.123969 1.799389 0.000000 15 C 3.402427 2.844919 3.901860 2.891474 0.000000 16 C 2.892422 3.196811 4.287536 3.400185 1.398604 17 H 4.409624 3.493575 4.418031 3.636116 1.092031 18 H 3.636042 4.040575 5.063748 4.407500 2.232567 19 O 2.745590 3.337258 4.375984 2.742226 2.359400 20 C 3.319225 2.940670 3.962038 2.404000 1.489395 21 C 2.405253 3.479861 4.565183 3.315493 2.324917 22 O 4.168975 3.466171 4.289228 2.681205 2.504382 23 O 2.681285 4.331265 5.330922 4.164813 3.532778 16 17 18 19 20 16 C 0.000000 17 H 2.232698 0.000000 18 H 1.091996 2.711386 0.000000 19 O 2.359347 3.351066 3.351027 0.000000 20 C 2.324881 2.251962 3.354005 1.409899 0.000000 21 C 1.489304 3.354128 2.251963 1.409965 2.278697 22 O 3.532716 2.930413 4.541237 2.235190 1.220148 23 O 2.504372 4.541396 2.930551 2.235199 3.406433 21 22 23 21 C 0.000000 22 O 3.406468 0.000000 23 O 1.220162 4.438996 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296307 0.702108 -0.666483 2 1 0 -2.886847 1.247994 -1.416412 3 6 0 -1.385795 1.359061 0.141902 4 1 0 -1.218589 2.443553 0.037997 5 6 0 -1.383480 -1.359893 0.143430 6 6 0 -2.295172 -0.705264 -0.665596 7 1 0 -1.215178 -2.444490 0.040843 8 1 0 -2.884745 -1.252981 -1.414973 9 6 0 -0.963759 0.761546 1.438739 10 1 0 -1.683901 1.129653 2.222830 11 1 0 0.048861 1.147903 1.736274 12 6 0 -0.961659 -0.760230 1.439348 13 1 0 -1.679587 -1.129432 2.225039 14 1 0 0.052124 -1.144040 1.736404 15 6 0 0.299692 -0.699439 -1.109939 16 6 0 0.299255 0.699165 -1.110135 17 1 0 -0.089658 -1.356152 -1.890750 18 1 0 -0.090628 1.355234 -1.891172 19 8 0 2.073559 0.000702 0.279293 20 6 0 1.424087 -1.138932 -0.237655 21 6 0 1.423030 1.139764 -0.237767 22 8 0 1.882164 -2.218883 0.097952 23 8 0 1.880376 2.220112 0.097612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168155 0.8821787 0.6765401 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.6154719846 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=895364. SCF Done: E(RAM1) = -0.509985618680E-01 A.U. after 10 cycles Convg = 0.7651D-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 0.000000436 -0.000012726 -0.000004720 2 1 0.000008549 0.000000917 -0.000009110 3 6 -0.007284711 0.002790674 0.005421334 4 1 -0.000005621 0.000087015 -0.000020455 5 6 -0.007329700 -0.002866805 0.005427698 6 6 0.000011449 -0.000005599 0.000002392 7 1 0.000003781 0.000006146 -0.000005372 8 1 0.000000296 -0.000001852 0.000006885 9 6 0.000038282 -0.000051278 -0.000050796 10 1 0.000026616 -0.000015353 0.000043238 11 1 0.000000256 0.000032379 0.000027576 12 6 -0.000028075 0.000002304 0.000035897 13 1 -0.000003073 0.000009555 -0.000025000 14 1 0.000001681 0.000016066 -0.000006118 15 6 0.007342797 0.002876006 -0.005432551 16 6 0.007254931 -0.002890117 -0.005439748 17 1 -0.000030341 -0.000010127 -0.000021458 18 1 -0.000030711 0.000037418 -0.000031180 19 8 0.000025102 0.000019512 0.000018797 20 6 -0.000041400 -0.000023565 0.000027270 21 6 0.000028837 0.000032693 0.000025756 22 8 0.000020348 -0.000008896 0.000002881 23 8 -0.000009731 -0.000024368 0.000006784 ------------------------------------------------------------------- Cartesian Forces: Max 0.007342797 RMS 0.002296699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002161569 RMS 0.000319023 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00005565 RMS(Int)= 0.00022146 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296141 0.702305 -0.666562 2 1 0 -2.886592 1.248271 -1.416503 3 6 0 -1.385338 1.359109 0.141685 4 1 0 -1.218055 2.443719 0.037835 5 6 0 -1.383942 -1.359841 0.143630 6 6 0 -2.295347 -0.705067 -0.665537 7 1 0 -1.215718 -2.444323 0.040986 8 1 0 -2.885008 -1.252704 -1.414903 9 6 0 -0.963590 0.761569 1.438695 10 1 0 -1.683698 1.129739 2.222788 11 1 0 0.049025 1.147860 1.736238 12 6 0 -0.961832 -0.760206 1.439375 13 1 0 -1.679795 -1.129346 2.225063 14 1 0 0.051955 -1.144084 1.736422 15 6 0 0.299676 -0.699329 -1.110002 16 6 0 0.299264 0.699275 -1.110088 17 1 0 -0.089768 -1.355981 -1.890745 18 1 0 -0.090527 1.355401 -1.891203 19 8 0 2.073556 0.000513 0.279285 20 6 0 1.423916 -1.139023 -0.237687 21 6 0 1.423196 1.139674 -0.237751 22 8 0 1.881846 -2.219059 0.097908 23 8 0 1.880688 2.219937 0.097638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099601 0.000000 3 C 1.383552 2.166564 0.000000 4 H 2.165864 2.515593 1.102337 0.000000 5 C 2.396031 3.390313 2.718952 3.808646 0.000000 6 C 1.407373 2.174639 2.395944 3.401492 1.383524 7 H 3.401354 4.307128 3.808544 4.888044 1.102241 8 H 2.174590 2.500977 3.390213 4.307288 2.166495 9 C 2.492250 3.476632 1.489013 2.203812 2.520768 10 H 2.984314 3.834768 2.114857 2.591792 3.257417 11 H 3.387000 4.309026 2.155139 2.483811 3.298235 12 C 2.890379 3.986819 2.520884 3.506437 1.488857 13 H 3.477977 4.513361 3.258770 4.214732 2.114952 14 H 3.833672 4.929439 3.297723 4.167788 2.155305 15 C 2.983200 3.746918 2.939925 3.674206 2.200554 16 C 2.633031 3.247302 2.200046 2.581293 2.940230 17 H 3.256263 3.850878 3.630563 4.407968 2.411137 18 H 2.605957 2.838098 2.410225 2.485346 3.631254 19 O 4.525637 5.388476 3.718692 4.106369 3.717964 20 C 4.172918 5.066484 3.778425 4.460041 2.842222 21 C 3.769434 4.469398 2.842532 2.958494 3.777969 22 O 5.155033 6.087186 4.845586 5.599509 3.377235 23 O 4.509225 5.095461 3.377853 3.107389 4.845073 6 7 8 9 10 6 C 0.000000 7 H 2.165591 0.000000 8 H 1.099616 2.515173 0.000000 9 C 2.890050 3.506409 3.986498 0.000000 10 H 3.476069 4.213453 4.511317 1.126458 0.000000 11 H 3.833789 4.168600 4.929599 1.123895 1.799830 12 C 2.492380 2.203679 3.476789 1.521776 2.169498 13 H 2.985714 2.591279 3.836288 2.169535 2.259090 14 H 3.387030 2.484375 4.309106 2.179791 2.901606 15 C 2.632817 2.581898 3.246752 3.197799 4.287978 16 C 2.983590 3.674555 3.747362 2.845167 3.901987 17 H 2.605648 2.486732 2.837333 4.041380 5.063652 18 H 3.257148 4.408777 3.852038 3.493293 4.417470 19 O 4.525245 4.105281 5.387781 3.338817 4.378278 20 C 3.768858 2.957893 4.468287 3.481766 4.567109 21 C 4.172964 4.459439 5.066535 2.941119 3.963223 22 O 4.508211 3.106266 5.093657 4.333401 5.333167 23 O 5.155323 5.598773 6.087600 3.466293 4.290646 11 12 13 14 15 11 H 0.000000 12 C 2.179604 0.000000 13 H 2.900591 1.126517 0.000000 14 H 2.291946 1.123995 1.799429 0.000000 15 C 3.402354 2.845072 3.902036 2.891592 0.000000 16 C 2.892304 3.196907 4.287629 3.400258 1.398604 17 H 4.409477 3.493586 4.418080 3.636114 1.091979 18 H 3.636052 4.040756 5.063930 4.407651 2.232587 19 O 2.745514 3.337377 4.376103 2.742302 2.359354 20 C 3.319117 2.940720 3.962102 2.404040 1.489356 21 C 2.405212 3.480036 4.565354 3.315601 2.324876 22 O 4.168873 3.466164 4.289237 2.681194 2.504375 23 O 2.681296 4.331447 5.331104 4.164914 3.532719 16 17 18 19 20 16 C 0.000000 17 H 2.232678 0.000000 18 H 1.092052 2.711382 0.000000 19 O 2.359394 3.350982 3.351118 0.000000 20 C 2.324923 2.251868 3.354072 1.409906 0.000000 21 C 1.489344 3.354064 2.252065 1.409959 2.278697 22 O 3.532775 2.930343 4.541320 2.235207 1.220165 23 O 2.504379 4.541316 2.930631 2.235182 3.406419 21 22 23 21 C 0.000000 22 O 3.406481 0.000000 23 O 1.220145 4.438996 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296049 0.702589 -0.666553 2 1 0 -2.886432 1.248630 -1.416494 3 6 0 -1.385164 1.359279 0.141694 4 1 0 -1.217745 2.443868 0.037844 5 6 0 -1.384110 -1.359672 0.143638 6 6 0 -2.295432 -0.704783 -0.665528 7 1 0 -1.216022 -2.444175 0.040995 8 1 0 -2.885163 -1.252346 -1.414894 9 6 0 -0.963491 0.761685 1.438704 10 1 0 -1.683553 1.129946 2.222797 11 1 0 0.049172 1.147848 1.736247 12 6 0 -0.961925 -0.760090 1.439384 13 1 0 -1.679934 -1.129139 2.225072 14 1 0 0.051814 -1.144096 1.736431 15 6 0 0.299591 -0.699371 -1.109994 16 6 0 0.299355 0.699233 -1.110079 17 1 0 -0.089936 -1.355975 -1.890736 18 1 0 -0.090353 1.355407 -1.891194 19 8 0 2.073559 0.000246 0.279294 20 6 0 1.423776 -1.139207 -0.237678 21 6 0 1.423342 1.139490 -0.237742 22 8 0 1.881570 -2.219301 0.097917 23 8 0 1.880971 2.219695 0.097647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168155 0.8821785 0.6765402 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.6154511574 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=895364. SCF Done: E(RAM1) = -0.509985217231E-01 A.U. after 10 cycles Convg = 0.3416D-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 0.000016470 0.000003580 0.000007205 2 1 0.000010580 0.000000744 -0.000008673 3 6 -0.007320869 0.002840936 0.005476719 4 1 -0.000015017 0.000004684 -0.000013928 5 6 -0.007294051 -0.002818090 0.005369931 6 6 -0.000003463 0.000012137 -0.000008245 7 1 0.000013152 -0.000075291 -0.000011643 8 1 -0.000001516 -0.000002112 0.000006730 9 6 0.000006666 -0.000030412 -0.000091559 10 1 0.000022394 -0.000002357 0.000027153 11 1 0.000016243 0.000023064 0.000036220 12 6 0.000002916 0.000022882 0.000076658 13 1 0.000001084 0.000022447 -0.000008906 14 1 -0.000013858 0.000006464 -0.000014675 15 6 0.007322255 0.002874273 -0.005408642 16 6 0.007274581 -0.002890216 -0.005464419 17 1 -0.000051899 -0.000027675 -0.000038501 18 1 -0.000007727 0.000018729 -0.000011796 19 8 0.000024802 0.000021351 0.000018596 20 6 -0.000019687 -0.000046015 0.000029589 21 6 0.000006507 0.000010449 0.000022593 22 8 0.000006438 0.000023102 -0.000003276 23 8 0.000004000 0.000007326 0.000012868 ------------------------------------------------------------------- Cartesian Forces: Max 0.007322255 RMS 0.002296638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002169713 RMS 0.000319038 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02081 0.00750 0.00781 0.00841 0.01481 Eigenvalues --- 0.01501 0.01566 0.01878 0.02218 0.02291 Eigenvalues --- 0.02567 0.02757 0.02882 0.03029 0.03060 Eigenvalues --- 0.03216 0.03287 0.03482 0.03595 0.03660 Eigenvalues --- 0.04087 0.04437 0.04508 0.05017 0.05257 Eigenvalues --- 0.05287 0.05667 0.05705 0.06056 0.06255 Eigenvalues --- 0.06737 0.07080 0.07384 0.07428 0.08988 Eigenvalues --- 0.09165 0.10745 0.11607 0.11799 0.12999 Eigenvalues --- 0.13705 0.14796 0.16594 0.19968 0.21316 Eigenvalues --- 0.23117 0.24058 0.24846 0.25178 0.25982 Eigenvalues --- 0.27190 0.28242 0.28910 0.30913 0.30919 Eigenvalues --- 0.31317 0.33489 0.33725 0.33726 0.35681 Eigenvalues --- 0.41691 0.76676 0.76752 Eigenvectors required to have negative eigenvalues: R8 R15 R11 R21 R10 1 0.32148 0.31705 0.21883 0.21605 0.20159 R17 R9 R16 R25 R31 1 0.19777 0.18727 0.18552 0.17912 0.17830 RFO step: Lambda0=1.636495567D-03 Lambda=-4.73949815D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00527822 RMS(Int)= 0.00009133 Iteration 2 RMS(Cart)= 0.00005968 RMS(Int)= 0.00005907 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07795 0.00000 0.00000 0.00024 0.00024 2.07818 R2 2.61455 -0.00017 0.00000 0.01800 0.01802 2.63256 R3 2.65945 0.00037 0.00000 -0.01551 -0.01541 2.64404 R4 4.97558 0.00110 0.00000 -0.02889 -0.02877 4.94682 R5 4.92446 0.00064 0.00000 -0.00035 -0.00025 4.92421 R6 2.08311 -0.00042 0.00000 0.00077 0.00072 2.08383 R7 2.81382 -0.00025 0.00000 0.00054 0.00055 2.81436 R8 4.15740 0.00216 0.00000 -0.08605 -0.08613 4.07127 R9 4.55465 0.00131 0.00000 -0.04459 -0.04460 4.51005 R10 5.37162 0.00105 0.00000 -0.05482 -0.05497 5.31665 R11 4.87794 0.00130 0.00000 -0.06060 -0.06062 4.81732 R12 2.61457 -0.00019 0.00000 0.01786 0.01786 2.63243 R13 2.08316 -0.00042 0.00000 0.00067 0.00062 2.08378 R14 2.81367 -0.00024 0.00000 0.00043 0.00042 2.81409 R15 4.15740 0.00215 0.00000 -0.08140 -0.08148 4.07592 R16 4.55571 0.00133 0.00000 -0.04165 -0.04167 4.51403 R17 5.37045 0.00105 0.00000 -0.05159 -0.05173 5.31873 R18 2.07797 0.00000 0.00000 0.00028 0.00028 2.07825 R19 4.97485 0.00111 0.00000 -0.02797 -0.02785 4.94700 R20 4.92371 0.00063 0.00000 -0.00031 -0.00021 4.92351 R21 4.87840 0.00128 0.00000 -0.05712 -0.05714 4.82126 R22 2.12870 0.00001 0.00000 0.00003 0.00003 2.12872 R23 2.12384 0.00017 0.00000 0.00008 0.00007 2.12391 R24 2.87566 0.00033 0.00000 0.00347 0.00347 2.87912 R25 5.37644 0.00110 0.00000 -0.04758 -0.04759 5.32885 R26 5.18829 0.00018 0.00000 -0.00599 -0.00597 5.18232 R27 4.54515 0.00030 0.00000 -0.01159 -0.01157 4.53358 R28 5.06692 -0.00006 0.00000 0.00008 0.00007 5.06699 R29 2.12881 -0.00002 0.00000 -0.00010 -0.00010 2.12871 R30 2.12398 0.00015 0.00000 0.00011 0.00011 2.12409 R31 5.37597 0.00110 0.00000 -0.04598 -0.04599 5.32998 R32 5.18208 0.00018 0.00000 -0.00477 -0.00476 5.17732 R33 4.54286 0.00030 0.00000 -0.01089 -0.01087 4.53199 R34 5.06674 -0.00005 0.00000 0.00130 0.00129 5.06804 R35 2.64314 -0.00062 0.00000 0.01303 0.01299 2.65613 R36 2.06370 -0.00042 0.00000 -0.00004 -0.00006 2.06364 R37 2.81462 -0.00044 0.00000 -0.00957 -0.00948 2.80514 R38 2.06374 -0.00044 0.00000 -0.00027 -0.00029 2.06345 R39 2.81452 -0.00042 0.00000 -0.00964 -0.00955 2.80497 R40 2.66437 -0.00015 0.00000 -0.00541 -0.00547 2.65890 R41 2.66448 -0.00017 0.00000 -0.00542 -0.00547 2.65901 R42 2.30576 0.00001 0.00000 -0.00026 -0.00025 2.30551 R43 2.30575 0.00002 0.00000 -0.00027 -0.00025 2.30550 A1 2.11324 -0.00011 0.00000 -0.00259 -0.00252 2.11072 A2 2.09128 0.00002 0.00000 0.00576 0.00571 2.09700 A3 1.99878 -0.00014 0.00000 0.00704 0.00693 2.00571 A4 1.58037 0.00003 0.00000 0.00509 0.00508 1.58545 A5 2.06452 0.00013 0.00000 -0.00502 -0.00510 2.05942 A6 1.56913 -0.00009 0.00000 0.00311 0.00311 1.57224 A7 1.82389 -0.00016 0.00000 0.00095 0.00085 1.82474 A8 2.10823 0.00010 0.00000 -0.00487 -0.00512 2.10311 A9 2.09999 0.00006 0.00000 -0.00617 -0.00650 2.09350 A10 2.13625 -0.00047 0.00000 0.01877 0.01879 2.15504 A11 2.01963 0.00013 0.00000 -0.00225 -0.00247 2.01715 A12 1.41067 -0.00007 0.00000 0.00512 0.00516 1.41583 A13 1.48417 -0.00016 0.00000 0.00719 0.00718 1.49135 A14 2.19185 -0.00052 0.00000 0.01721 0.01726 2.20911 A15 1.37495 -0.00011 0.00000 0.01021 0.01025 1.38520 A16 0.87176 -0.00038 0.00000 0.00638 0.00639 0.87815 A17 2.10795 0.00009 0.00000 -0.00442 -0.00463 2.10332 A18 2.10029 0.00007 0.00000 -0.00599 -0.00629 2.09400 A19 2.13622 -0.00047 0.00000 0.01713 0.01714 2.15336 A20 2.01971 0.00012 0.00000 -0.00184 -0.00204 2.01767 A21 1.41121 -0.00007 0.00000 0.00490 0.00494 1.41615 A22 1.48391 -0.00017 0.00000 0.00686 0.00685 1.49077 A23 2.19164 -0.00052 0.00000 0.01585 0.01590 2.20753 A24 1.37503 -0.00011 0.00000 0.00955 0.00959 1.38462 A25 0.87180 -0.00037 0.00000 0.00578 0.00578 0.87759 A26 2.06466 0.00011 0.00000 -0.00460 -0.00468 2.05998 A27 2.09119 0.00003 0.00000 0.00573 0.00569 2.09688 A28 1.56919 -0.00010 0.00000 0.00260 0.00261 1.57179 A29 1.82359 -0.00017 0.00000 0.00057 0.00048 1.82408 A30 2.11314 -0.00011 0.00000 -0.00283 -0.00276 2.11039 A31 1.99830 -0.00014 0.00000 0.00706 0.00695 2.00525 A32 1.57980 0.00003 0.00000 0.00512 0.00512 1.58492 A33 1.86927 -0.00022 0.00000 0.00526 0.00530 1.87457 A34 1.92615 0.00007 0.00000 -0.00660 -0.00660 1.91955 A35 1.98450 0.00012 0.00000 -0.00493 -0.00500 1.97949 A36 1.85389 0.00015 0.00000 -0.00019 -0.00017 1.85372 A37 1.90428 -0.00006 0.00000 0.00546 0.00544 1.90972 A38 2.72495 0.00021 0.00000 -0.01068 -0.01070 2.71426 A39 1.92037 -0.00006 0.00000 0.00158 0.00158 1.92194 A40 1.41499 -0.00022 0.00000 0.00458 0.00459 1.41958 A41 1.54872 -0.00009 0.00000 0.00114 0.00114 1.54986 A42 1.96087 0.00009 0.00000 -0.00590 -0.00590 1.95496 A43 1.87160 0.00009 0.00000 -0.00568 -0.00570 1.86589 A44 2.20322 0.00005 0.00000 -0.00417 -0.00420 2.19902 A45 0.84872 -0.00001 0.00000 -0.00072 -0.00074 0.84798 A46 1.98449 0.00012 0.00000 -0.00459 -0.00467 1.97982 A47 1.86969 -0.00023 0.00000 0.00441 0.00445 1.87414 A48 1.92632 0.00007 0.00000 -0.00645 -0.00644 1.91988 A49 1.90415 -0.00006 0.00000 0.00584 0.00581 1.90996 A50 1.92066 -0.00007 0.00000 0.00120 0.00120 1.92186 A51 1.54962 -0.00008 0.00000 0.00027 0.00027 1.54988 A52 1.85308 0.00017 0.00000 0.00018 0.00020 1.85328 A53 2.72514 0.00020 0.00000 -0.01023 -0.01025 2.71489 A54 1.41443 -0.00023 0.00000 0.00436 0.00438 1.41880 A55 1.96264 0.00010 0.00000 -0.00588 -0.00588 1.95676 A56 1.87232 0.00010 0.00000 -0.00548 -0.00551 1.86681 A57 2.20309 0.00005 0.00000 -0.00399 -0.00401 2.19908 A58 0.84931 -0.00001 0.00000 -0.00090 -0.00093 0.84839 A59 1.87549 0.00001 0.00000 0.00196 0.00196 1.87745 A60 0.85646 -0.00031 0.00000 0.01034 0.01035 0.86680 A61 0.94188 -0.00028 0.00000 0.00921 0.00917 0.95105 A62 1.57268 0.00010 0.00000 -0.00295 -0.00296 1.56973 A63 2.27133 -0.00041 0.00000 0.01862 0.01862 2.28995 A64 0.83110 -0.00029 0.00000 0.00835 0.00838 0.83948 A65 2.31287 -0.00020 0.00000 0.00705 0.00709 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0.02138 0.02144 2.08063 A85 1.37330 -0.00011 0.00000 0.00906 0.00908 1.38238 A86 2.21552 0.00007 0.00000 -0.00670 -0.00689 2.20862 A87 1.87073 0.00012 0.00000 -0.00260 -0.00265 1.86808 A88 2.10671 0.00001 0.00000 -0.00502 -0.00537 2.10134 A89 0.86170 0.00001 0.00000 0.00288 0.00288 0.86458 A90 1.76458 0.00006 0.00000 0.00046 0.00044 1.76503 A91 1.76400 0.00006 0.00000 0.00050 0.00048 1.76448 A92 1.88179 0.00002 0.00000 0.00190 0.00185 1.88364 A93 0.83109 -0.00015 0.00000 0.00526 0.00527 0.83636 A94 2.05872 -0.00004 0.00000 0.00300 0.00297 2.06169 A95 1.83922 -0.00026 0.00000 0.00850 0.00851 1.84773 A96 1.62150 0.00024 0.00000 -0.00802 -0.00805 1.61346 A97 1.90075 -0.00013 0.00000 0.00133 0.00139 1.90214 A98 2.35420 0.00004 0.00000 -0.00069 -0.00068 2.35352 A99 2.02820 0.00009 0.00000 -0.00064 -0.00071 2.02749 A100 0.83077 -0.00015 0.00000 0.00568 0.00569 0.83646 A101 2.05917 -0.00004 0.00000 0.00286 0.00284 2.06201 A102 1.83946 -0.00027 0.00000 0.00863 0.00865 1.84811 A103 1.62136 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-0.81008 -0.00023 0.00000 0.00758 0.00765 -0.80242 D234 -0.02647 0.00007 0.00000 -0.00174 -0.00176 -0.02824 D235 1.52497 0.00014 0.00000 -0.00149 -0.00151 1.52346 D236 -1.62737 0.00004 0.00000 -0.00069 -0.00068 -1.62805 D237 -1.55879 0.00003 0.00000 -0.00456 -0.00456 -1.56335 D238 -0.00734 0.00011 0.00000 -0.00430 -0.00431 -0.01166 D239 3.12350 0.00001 0.00000 -0.00350 -0.00348 3.12002 D240 1.99736 -0.00044 0.00000 0.02793 0.02788 2.02524 D241 -2.73439 -0.00036 0.00000 0.02818 0.02813 -2.70626 D242 0.39646 -0.00046 0.00000 0.02898 0.02896 0.42542 D243 0.14662 -0.00017 0.00000 0.00658 0.00660 0.15321 D244 1.08720 0.00026 0.00000 -0.00856 -0.00859 1.07861 D245 -2.06254 0.00018 0.00000 -0.00865 -0.00866 -2.07119 D246 -0.95277 -0.00025 0.00000 0.00883 0.00886 -0.94391 D247 -0.01219 0.00018 0.00000 -0.00631 -0.00633 -0.01852 D248 3.12126 0.00010 0.00000 -0.00640 -0.00640 3.11486 D249 -0.14817 0.00018 0.00000 -0.00688 -0.00691 -0.15508 D250 -1.08835 -0.00026 0.00000 0.00894 0.00897 -1.07938 D251 2.06173 -0.00018 0.00000 0.00831 0.00832 2.07005 D252 0.95227 0.00025 0.00000 -0.00926 -0.00929 0.94298 D253 0.01208 -0.00018 0.00000 0.00657 0.00659 0.01868 D254 -3.12102 -0.00010 0.00000 0.00594 0.00594 -3.11508 Item Value Threshold Converged? Maximum Force 0.002162 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.037485 0.001800 NO RMS Displacement 0.005289 0.001200 NO Predicted change in Energy= 8.552208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.298930 0.698154 -0.668639 2 1 0 -2.891405 1.249654 -1.413099 3 6 0 -1.365540 1.353149 0.131657 4 1 0 -1.206334 2.439656 0.030950 5 6 0 -1.365299 -1.354542 0.134302 6 6 0 -2.298184 -0.701013 -0.667655 7 1 0 -1.204523 -2.440870 0.034471 8 1 0 -2.889783 -1.254101 -1.411686 9 6 0 -0.961052 0.762427 1.437582 10 1 0 -1.684850 1.136760 2.215356 11 1 0 0.050294 1.150124 1.737715 12 6 0 -0.959674 -0.761138 1.438493 13 1 0 -1.681478 -1.136096 2.217803 14 1 0 0.052833 -1.146593 1.737944 15 6 0 0.285063 -0.702547 -1.091813 16 6 0 0.284398 0.703016 -1.091685 17 1 0 -0.088919 -1.353559 -1.884818 18 1 0 -0.089649 1.353104 -1.885280 19 8 0 2.066634 0.000690 0.276980 20 6 0 1.416467 -1.137314 -0.234848 21 6 0 1.415639 1.138266 -0.234902 22 8 0 1.881818 -2.216169 0.093756 23 8 0 1.880248 2.217350 0.093984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099727 0.000000 3 C 1.393093 2.173763 0.000000 4 H 2.171640 2.518104 1.102718 0.000000 5 C 2.393730 3.391945 2.707693 3.798933 0.000000 6 C 1.399168 2.170876 2.393388 3.397645 1.393022 7 H 3.397876 4.308247 3.798678 4.880528 1.102689 8 H 2.170836 2.503756 3.391604 4.308021 2.173527 9 C 2.496040 3.477073 1.489297 2.202698 2.518633 10 H 2.981090 3.825469 2.119100 2.588078 3.261822 11 H 3.393180 4.311743 2.150634 2.480938 3.293659 12 C 2.891911 3.988289 2.518483 3.505296 1.489152 13 H 3.475236 4.509898 3.263152 4.218304 2.118647 14 H 3.837385 4.933519 3.292514 4.166594 2.150816 15 C 2.969522 3.742227 2.906416 3.654901 2.156885 16 C 2.617742 3.238494 2.154422 2.549217 2.908280 17 H 3.251579 3.853980 3.608629 4.394004 2.388722 18 H 2.605781 2.843148 2.386615 2.469720 3.610726 19 O 4.520929 5.385018 3.691894 4.089181 3.692584 20 C 4.166689 5.063956 3.751839 4.443473 2.814549 21 C 3.765614 4.466675 2.813449 2.939224 3.752869 22 O 5.152978 6.088202 4.825640 5.587248 3.359735 23 O 4.511660 5.096705 3.359077 3.095218 4.826346 6 7 8 9 10 6 C 0.000000 7 H 2.171676 0.000000 8 H 1.099763 2.517914 0.000000 9 C 2.891643 3.505583 3.988072 0.000000 10 H 3.473520 4.217394 4.508161 1.126473 0.000000 11 H 3.837690 4.167834 4.933870 1.123926 1.799735 12 C 2.496214 2.202891 3.477334 1.523565 2.175181 13 H 2.982531 2.587830 3.827155 2.175350 2.272860 14 H 3.393041 2.481515 4.311695 2.182323 2.908808 15 C 2.617838 2.551303 3.238237 3.177545 4.266260 16 C 2.969988 3.656383 3.742744 2.819906 3.873318 17 H 2.605408 2.471940 2.842285 4.034397 5.055701 18 H 3.252635 4.395751 3.855199 3.485636 4.405302 19 O 4.520658 4.089070 5.384437 3.330784 4.372824 20 C 3.765144 2.939623 4.465689 3.472555 4.559943 21 C 4.166858 4.443875 5.064080 2.930379 3.951810 22 O 4.510860 3.095078 5.095106 4.331260 5.335208 23 O 5.153273 5.587340 6.088613 3.463386 4.286935 11 12 13 14 15 11 H 0.000000 12 C 2.182313 0.000000 13 H 2.907976 1.126463 0.000000 14 H 2.296718 1.124018 1.799503 0.000000 15 C 3.390241 2.820506 3.874120 2.873784 0.000000 16 C 2.874059 3.176990 4.266113 3.388433 1.405563 17 H 4.405741 3.486198 4.406250 3.631437 1.092034 18 H 3.631374 4.034158 5.056217 4.404150 2.235106 19 O 2.742366 3.329870 4.371204 2.739720 2.354173 20 C 3.315087 2.930465 3.951299 2.398227 1.484415 21 C 2.399067 3.471326 4.558577 3.312090 2.324025 22 O 4.170013 3.464031 4.286632 2.681890 2.499251 23 O 2.681334 4.329463 5.333114 4.166313 3.532213 16 17 18 19 20 16 C 0.000000 17 H 2.235605 0.000000 18 H 1.091933 2.706663 0.000000 19 O 2.354330 3.339726 3.339752 0.000000 20 C 2.324342 2.243959 3.345817 1.407031 0.000000 21 C 1.484327 3.345911 2.244058 1.407088 2.275581 22 O 3.532515 2.922783 4.532436 2.232082 1.220025 23 O 2.499151 4.532623 2.923166 2.231997 3.402498 21 22 23 21 C 0.000000 22 O 3.402584 0.000000 23 O 1.220020 4.433519 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299738 -0.699116 -0.661729 2 1 0 2.894244 -1.250912 -1.404348 3 6 0 1.363644 -1.353669 0.135766 4 1 0 1.204292 -2.440117 0.034646 5 6 0 1.364526 1.354022 0.138237 6 6 0 2.299573 0.700051 -0.660837 7 1 0 1.204507 2.440410 0.037846 8 1 0 2.893663 1.252844 -1.403100 9 6 0 0.955433 -0.762692 1.440417 10 1 0 1.676704 -1.137277 2.220413 11 1 0 -0.056984 -1.149948 1.737496 12 6 0 0.954687 0.760873 1.441226 13 1 0 1.674274 1.135581 2.222703 14 1 0 -0.058565 1.146769 1.737570 15 6 0 -0.282371 0.702635 -1.092851 16 6 0 -0.282293 -0.702929 -1.092631 17 1 0 0.094294 1.353439 -1.884757 18 1 0 0.093895 -1.353224 -1.885043 19 8 0 -2.068391 0.000231 0.270561 20 6 0 -1.416195 1.137930 -0.239360 21 6 0 -1.416317 -1.137650 -0.239265 22 8 0 -1.882094 2.217001 0.087757 23 8 0 -1.882374 -2.216519 0.088275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228656 0.8875495 0.6793323 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 471.3401024054 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=895364. SCF Done: E(RAM1) = -0.500804090440E-01 A.U. after 19 cycles Convg = 0.4143D-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 -0.001190833 -0.003730573 -0.001476416 2 1 -0.000450542 0.000207567 0.000792954 3 6 -0.000231823 0.001754715 0.001754051 4 1 -0.000222803 0.000080833 -0.000130515 5 6 -0.000059703 -0.001561620 0.001497448 6 6 -0.001291064 0.003608663 -0.001426551 7 1 -0.000235740 -0.000071625 -0.000109266 8 1 -0.000463634 -0.000196775 0.000805880 9 6 -0.000471132 -0.001143806 0.000783824 10 1 0.000061190 -0.000603969 -0.000195861 11 1 0.000082074 -0.000316852 0.000533156 12 6 -0.000474045 0.001056768 0.000899184 13 1 0.000037582 0.000635947 -0.000154757 14 1 0.000046102 0.000322125 0.000489449 15 6 -0.002743757 -0.005480962 -0.001870134 16 6 -0.002791054 0.005229058 -0.001942825 17 1 0.001124879 0.000318328 -0.001920694 18 1 0.001147932 -0.000219501 -0.002013317 19 8 0.003309331 0.000033139 0.002724313 20 6 0.001798906 -0.002207041 -0.000358615 21 6 0.001911537 0.002271319 -0.000193517 22 8 0.000549122 -0.001605191 0.000765514 23 8 0.000557476 0.001619455 0.000746695 ------------------------------------------------------------------- Cartesian Forces: Max 0.005480962 RMS 0.001640919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003646336 RMS 0.000464346 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02474 0.00754 0.00791 0.00861 0.01467 Eigenvalues --- 0.01490 0.01567 0.01880 0.02198 0.02280 Eigenvalues --- 0.02542 0.02734 0.02863 0.03041 0.03073 Eigenvalues --- 0.03168 0.03275 0.03490 0.03608 0.03674 Eigenvalues --- 0.04083 0.04400 0.04520 0.04990 0.05218 Eigenvalues --- 0.05254 0.05657 0.05680 0.06001 0.06217 Eigenvalues --- 0.06776 0.07065 0.07398 0.07455 0.08999 Eigenvalues --- 0.09125 0.10738 0.11607 0.11821 0.13067 Eigenvalues --- 0.13734 0.14772 0.16637 0.19902 0.21386 Eigenvalues --- 0.23023 0.23983 0.24686 0.25121 0.25871 Eigenvalues --- 0.27008 0.28221 0.28658 0.30913 0.30919 Eigenvalues --- 0.31305 0.33445 0.33725 0.33727 0.35630 Eigenvalues --- 0.41682 0.76635 0.76724 Eigenvectors required to have negative eigenvalues: R8 R15 R11 R21 R10 1 0.31782 0.31361 0.21526 0.21277 0.17557 R17 R25 R31 R9 R16 1 0.17195 0.16361 0.16211 0.15045 0.14987 RFO step: Lambda0=1.829774332D-05 Lambda=-4.14945620D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00270079 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07818 -0.00019 0.00000 -0.00053 -0.00053 2.07765 R2 2.63256 0.00154 0.00000 0.00044 0.00043 2.63299 R3 2.64404 -0.00112 0.00000 -0.00203 -0.00204 2.64201 R4 4.94682 0.00034 0.00000 0.01008 0.01008 4.95689 R5 4.92421 0.00085 0.00000 0.01919 0.01919 4.94341 R6 2.08383 0.00015 0.00000 0.00010 0.00010 2.08393 R7 2.81436 0.00047 0.00000 0.00172 0.00172 2.81608 R8 4.07127 -0.00021 0.00000 0.01321 0.01321 4.08448 R9 4.51005 0.00070 0.00000 0.02150 0.02150 4.53155 R10 5.31665 0.00112 0.00000 0.01599 0.01599 5.33264 R11 4.81732 -0.00010 0.00000 0.00886 0.00886 4.82618 R12 2.63243 0.00150 0.00000 0.00025 0.00024 2.63267 R13 2.08378 0.00015 0.00000 0.00013 0.00013 2.08391 R14 2.81409 0.00051 0.00000 0.00185 0.00185 2.81594 R15 4.07592 -0.00024 0.00000 0.01407 0.01407 4.08999 R16 4.51403 0.00063 0.00000 0.02181 0.02182 4.53585 R17 5.31873 0.00108 0.00000 0.01656 0.01656 5.33528 R18 2.07825 -0.00020 0.00000 -0.00055 -0.00055 2.07770 R19 4.94700 0.00034 0.00000 0.01077 0.01077 4.95777 R20 4.92351 0.00084 0.00000 0.01912 0.01912 4.94263 R21 4.82126 -0.00012 0.00000 0.00960 0.00960 4.83087 R22 2.12872 -0.00038 0.00000 -0.00107 -0.00107 2.12765 R23 2.12391 0.00097 0.00000 0.00141 0.00140 2.12531 R24 2.87912 -0.00057 0.00000 -0.00336 -0.00336 2.87576 R25 5.32885 0.00056 0.00000 0.01243 0.01244 5.34129 R26 5.18232 0.00059 0.00000 0.00725 0.00724 5.18956 R27 4.53358 0.00000 0.00000 0.01032 0.01033 4.54391 R28 5.06699 0.00074 0.00000 0.00461 0.00461 5.07159 R29 2.12871 -0.00034 0.00000 -0.00095 -0.00095 2.12775 R30 2.12409 0.00093 0.00000 0.00131 0.00131 2.12539 R31 5.32998 0.00057 0.00000 0.01314 0.01314 5.34313 R32 5.17732 0.00061 0.00000 0.00805 0.00804 5.18536 R33 4.53199 0.00001 0.00000 0.01095 0.01095 4.54294 R34 5.06804 0.00074 0.00000 0.00466 0.00466 5.07270 R35 2.65613 0.00365 0.00000 0.00878 0.00880 2.66493 R36 2.06364 0.00032 0.00000 0.00146 0.00146 2.06510 R37 2.80514 0.00259 0.00000 0.01135 0.01136 2.81650 R38 2.06345 0.00040 0.00000 0.00176 0.00175 2.06521 R39 2.80497 0.00267 0.00000 0.01186 0.01187 2.81684 R40 2.65890 0.00302 0.00000 0.00776 0.00776 2.66667 R41 2.65901 0.00296 0.00000 0.00760 0.00760 2.66661 R42 2.30551 0.00118 0.00000 0.00169 0.00169 2.30720 R43 2.30550 0.00119 0.00000 0.00170 0.00171 2.30721 A1 2.11072 -0.00012 0.00000 -0.00275 -0.00276 2.10796 A2 2.09700 0.00004 0.00000 0.00252 0.00251 2.09950 A3 2.00571 0.00001 0.00000 0.00174 0.00174 2.00745 A4 1.58545 -0.00004 0.00000 0.00246 0.00247 1.58792 A5 2.05942 0.00015 0.00000 0.00136 0.00136 2.06078 A6 1.57224 0.00048 0.00000 0.00132 0.00132 1.57356 A7 1.82474 0.00047 0.00000 0.00002 0.00002 1.82476 A8 2.10311 -0.00006 0.00000 -0.00064 -0.00065 2.10247 A9 2.09350 -0.00023 0.00000 -0.00121 -0.00122 2.09228 A10 2.15504 0.00028 0.00000 0.00003 0.00003 2.15507 A11 2.01715 0.00027 0.00000 0.00276 0.00276 2.01992 A12 1.41583 -0.00004 0.00000 -0.00105 -0.00105 1.41478 A13 1.49135 -0.00002 0.00000 -0.00036 -0.00036 1.49099 A14 2.20911 0.00025 0.00000 -0.00181 -0.00181 2.20731 A15 1.38520 -0.00012 0.00000 -0.00090 -0.00090 1.38430 A16 0.87815 0.00050 0.00000 -0.00035 -0.00035 0.87780 A17 2.10332 -0.00005 0.00000 -0.00067 -0.00068 2.10264 A18 2.09400 -0.00023 0.00000 -0.00105 -0.00105 2.09295 A19 2.15336 0.00029 0.00000 -0.00011 -0.00011 2.15325 A20 2.01767 0.00026 0.00000 0.00263 0.00263 2.02030 A21 1.41615 -0.00003 0.00000 -0.00087 -0.00087 1.41528 A22 1.49077 -0.00001 0.00000 -0.00030 -0.00030 1.49046 A23 2.20753 0.00024 0.00000 -0.00195 -0.00194 2.20559 A24 1.38462 -0.00011 0.00000 -0.00090 -0.00090 1.38372 A25 0.87759 0.00047 0.00000 -0.00048 -0.00048 0.87711 A26 2.05998 0.00014 0.00000 0.00107 0.00107 2.06105 A27 2.09688 0.00004 0.00000 0.00260 0.00259 2.09947 A28 1.57179 0.00048 0.00000 0.00086 0.00086 1.57266 A29 1.82408 0.00046 0.00000 -0.00055 -0.00054 1.82353 A30 2.11039 -0.00012 0.00000 -0.00258 -0.00259 2.10780 A31 2.00525 0.00001 0.00000 0.00189 0.00189 2.00713 A32 1.58492 -0.00002 0.00000 0.00269 0.00270 1.58762 A33 1.87457 0.00008 0.00000 -0.00019 -0.00018 1.87438 A34 1.91955 -0.00002 0.00000 0.00252 0.00252 1.92207 A35 1.97949 0.00023 0.00000 0.00122 0.00122 1.98072 A36 1.85372 -0.00009 0.00000 0.00217 0.00216 1.85588 A37 1.90972 -0.00036 0.00000 -0.00429 -0.00428 1.90544 A38 2.71426 -0.00012 0.00000 0.00146 0.00146 2.71571 A39 1.92194 0.00013 0.00000 -0.00140 -0.00141 1.92054 A40 1.41958 0.00020 0.00000 0.00091 0.00091 1.42049 A41 1.54986 0.00040 0.00000 0.00136 0.00136 1.55122 A42 1.95496 0.00014 0.00000 0.00186 0.00186 1.95682 A43 1.86589 0.00013 0.00000 0.00093 0.00093 1.86682 A44 2.19902 0.00025 0.00000 0.00022 0.00022 2.19924 A45 0.84798 0.00064 0.00000 0.00052 0.00052 0.84850 A46 1.97982 0.00022 0.00000 0.00105 0.00105 1.98087 A47 1.87414 0.00010 0.00000 0.00001 0.00001 1.87415 A48 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0.00009 0.00000 0.00407 0.00407 -0.79835 D234 -0.02824 -0.00002 0.00000 0.00081 0.00081 -0.02742 D235 1.52346 -0.00045 0.00000 -0.00185 -0.00185 1.52161 D236 -1.62805 -0.00003 0.00000 0.00517 0.00517 -1.62288 D237 -1.56335 0.00046 0.00000 0.00223 0.00222 -1.56113 D238 -0.01166 0.00003 0.00000 -0.00044 -0.00044 -0.01209 D239 3.12002 0.00044 0.00000 0.00658 0.00658 3.12660 D240 2.02524 0.00037 0.00000 0.00484 0.00484 2.03007 D241 -2.70626 -0.00006 0.00000 0.00218 0.00218 -2.70408 D242 0.42542 0.00036 0.00000 0.00919 0.00919 0.43462 D243 0.15321 0.00005 0.00000 -0.00010 -0.00010 0.15312 D244 1.07861 -0.00024 0.00000 0.00071 0.00071 1.07932 D245 -2.07119 0.00009 0.00000 0.00640 0.00639 -2.06480 D246 -0.94391 0.00033 0.00000 -0.00142 -0.00142 -0.94533 D247 -0.01852 0.00004 0.00000 -0.00061 -0.00061 -0.01913 D248 3.11486 0.00037 0.00000 0.00508 0.00507 3.11994 D249 -0.15508 -0.00006 0.00000 -0.00005 -0.00005 -0.15513 D250 -1.07938 0.00024 0.00000 -0.00065 -0.00065 -1.08003 D251 2.07005 -0.00008 0.00000 -0.00620 -0.00619 2.06385 D252 0.94298 -0.00034 0.00000 0.00125 0.00124 0.94423 D253 0.01868 -0.00004 0.00000 0.00065 0.00065 0.01932 D254 -3.11508 -0.00037 0.00000 -0.00490 -0.00490 -3.11998 Item Value Threshold Converged? Maximum Force 0.003646 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.016366 0.001800 NO RMS Displacement 0.002701 0.001200 NO Predicted change in Energy=-1.994878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301055 0.697465 -0.667817 2 1 0 -2.896899 1.251269 -1.407447 3 6 0 -1.368282 1.354125 0.132231 4 1 0 -1.210198 2.440682 0.029758 5 6 0 -1.368312 -1.355644 0.134959 6 6 0 -2.300535 -0.700625 -0.666771 7 1 0 -1.208580 -2.442035 0.033408 8 1 0 -2.895603 -1.255964 -1.405913 9 6 0 -0.961856 0.761452 1.437707 10 1 0 -1.687047 1.131205 2.215551 11 1 0 0.050238 1.147835 1.739787 12 6 0 -0.960654 -0.760333 1.438765 13 1 0 -1.684074 -1.130233 2.218265 14 1 0 0.052525 -1.144634 1.740017 15 6 0 0.287359 -0.704868 -1.097751 16 6 0 0.286574 0.705352 -1.097507 17 1 0 -0.085066 -1.354746 -1.893479 18 1 0 -0.085655 1.354608 -1.893910 19 8 0 2.073108 0.000809 0.278991 20 6 0 1.422310 -1.140676 -0.235583 21 6 0 1.421520 1.141892 -0.235390 22 8 0 1.884750 -2.219914 0.099136 23 8 0 1.883205 2.221387 0.099559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099446 0.000000 3 C 1.393321 2.172063 0.000000 4 H 2.171494 2.514999 1.102769 0.000000 5 C 2.393683 3.392874 2.709770 3.801074 0.000000 6 C 1.398091 2.171208 2.393637 3.397323 1.393147 7 H 3.397305 4.308942 3.800803 4.882719 1.102757 8 H 2.171211 2.507234 3.392810 4.308936 2.171828 9 C 2.496153 3.475516 1.490205 2.205404 2.518821 10 H 2.979755 3.821553 2.119322 2.592258 3.258048 11 H 3.395286 4.312933 2.153832 2.486836 3.294718 12 C 2.891286 3.987043 2.518754 3.506290 1.490131 13 H 3.471399 4.504251 3.259340 4.214921 2.119122 14 H 3.838011 4.934165 3.293549 4.168207 2.153953 15 C 2.975108 3.749918 2.914354 3.661754 2.164332 16 C 2.623074 3.244778 2.161414 2.553904 2.916389 17 H 3.259513 3.864446 3.617751 4.401141 2.400267 18 H 2.615938 2.854893 2.397994 2.478841 3.620357 19 O 4.529357 5.395247 3.700833 4.098194 3.701903 20 C 4.174809 5.074468 3.761212 4.452710 2.823310 21 C 3.773867 4.475983 2.821911 2.946710 3.762713 22 O 5.159484 6.097792 4.832914 5.595057 3.366104 23 O 4.518764 5.105055 3.365320 3.101952 4.834125 6 7 8 9 10 6 C 0.000000 7 H 2.171434 0.000000 8 H 1.099471 2.514847 0.000000 9 C 2.891118 3.506460 3.986919 0.000000 10 H 3.469834 4.214110 4.502686 1.125904 0.000000 11 H 3.838549 4.169355 4.934739 1.124668 1.801329 12 C 2.496423 2.205588 3.475898 1.521786 2.170014 13 H 2.981278 2.592396 3.823385 2.170102 2.261442 14 H 3.395094 2.487197 4.312856 2.180258 2.903737 15 C 2.623539 2.556385 3.244983 3.184209 4.271700 16 C 2.975809 3.663400 3.750749 2.826488 3.879804 17 H 2.615528 2.481405 2.854224 4.042754 5.062649 18 H 3.261218 4.403409 3.866397 3.495602 4.416110 19 O 4.529374 4.098448 5.395041 3.336496 4.377993 20 C 3.773478 2.947452 4.475190 3.478827 4.564822 21 C 4.175482 4.453562 5.075173 2.936745 3.958588 22 O 4.517904 3.101991 5.103542 4.333991 5.335442 23 O 5.160338 5.595624 6.098804 3.466471 4.290992 11 12 13 14 15 11 H 0.000000 12 C 2.180281 0.000000 13 H 2.902822 1.125958 0.000000 14 H 2.292470 1.124710 1.801306 0.000000 15 C 3.397111 2.827460 3.881166 2.881228 0.000000 16 C 2.881299 3.183785 4.271671 3.395405 1.410221 17 H 4.413824 3.496259 4.417428 3.642166 1.092806 18 H 3.642111 4.042935 5.063532 4.412565 2.239297 19 O 2.746196 3.335885 4.376809 2.743974 2.362689 20 C 3.319932 2.937111 3.958674 2.404022 1.490428 21 C 2.404532 3.477932 4.563737 3.317316 2.332490 22 O 4.171199 3.467175 4.291225 2.684355 2.505905 23 O 2.683771 4.332627 5.333643 4.168044 3.541644 16 17 18 19 20 16 C 0.000000 17 H 2.239574 0.000000 18 H 1.092861 2.709354 0.000000 19 O 2.362802 3.348861 3.348810 0.000000 20 C 2.332515 2.250917 3.354168 1.411139 0.000000 21 C 1.490609 3.354439 2.251114 1.411108 2.282568 22 O 3.541652 2.932440 4.542239 2.235942 1.220918 23 O 2.506104 4.542578 2.932854 2.235894 3.410016 21 22 23 21 C 0.000000 22 O 3.410018 0.000000 23 O 1.220923 4.441300 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303061 -0.699002 -0.660531 2 1 0 2.901044 -1.253237 -1.398109 3 6 0 1.367121 -1.354998 0.136355 4 1 0 1.208647 -2.441451 0.033380 5 6 0 1.368989 1.354770 0.138996 6 6 0 2.303490 0.699089 -0.659532 7 1 0 1.210344 2.441266 0.036867 8 1 0 2.901452 1.253996 -1.396660 9 6 0 0.956654 -0.762004 1.440420 10 1 0 1.678939 -1.132224 2.220742 11 1 0 -0.056727 -1.147687 1.739063 12 6 0 0.956486 0.759782 1.441425 13 1 0 1.677498 1.129216 2.223373 14 1 0 -0.057452 1.144783 1.739212 15 6 0 -0.282917 0.705080 -1.099327 16 6 0 -0.283093 -0.705141 -1.099035 17 1 0 0.092661 1.354677 -1.893801 18 1 0 0.091405 -1.354677 -1.894143 19 8 0 -2.073826 0.000667 0.271347 20 6 0 -1.420500 1.141690 -0.241044 21 6 0 -1.421267 -1.140877 -0.240775 22 8 0 -1.883342 2.221255 0.092063 23 8 0 -1.884826 -2.220046 0.092634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192079 0.8841792 0.6769749 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.8014321737 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=895364. SCF Done: E(RAM1) = -0.502758062621E-01 A.U. after 13 cycles Convg = 0.8613D-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 -0.000565952 -0.001732309 -0.000746541 2 1 -0.000476570 0.000091457 0.000380096 3 6 -0.000087444 0.000972284 0.001679859 4 1 -0.000123801 -0.000143332 0.000058981 5 6 0.000145846 -0.000892160 0.001539017 6 6 -0.000642956 0.001712726 -0.000712201 7 1 -0.000133138 0.000158969 0.000078946 8 1 -0.000490107 -0.000080728 0.000392232 9 6 -0.000024488 0.000226500 -0.000138622 10 1 -0.000033836 0.000055247 0.000029979 11 1 -0.000431010 -0.000153072 0.000170475 12 6 -0.000085202 -0.000283516 -0.000090927 13 1 -0.000016333 -0.000033190 0.000028899 14 1 -0.000453938 0.000143466 0.000148272 15 6 0.001672510 -0.000135164 0.001142095 16 6 0.001706656 0.000083996 0.001048354 17 1 0.001214008 0.000705409 -0.000792886 18 1 0.001260922 -0.000684249 -0.000819128 19 8 -0.001326649 0.000015205 -0.001247118 20 6 -0.000012132 0.001499974 -0.000757490 21 6 -0.000012045 -0.001503163 -0.000699012 22 8 -0.000531394 0.001258253 -0.000329058 23 8 -0.000552946 -0.001282602 -0.000364222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001732309 RMS 0.000786079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001493787 RMS 0.000238669 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02616 -0.00626 0.00753 0.00791 0.01032 Eigenvalues --- 0.01491 0.01567 0.01834 0.01924 0.02201 Eigenvalues --- 0.02280 0.02545 0.02863 0.02941 0.03045 Eigenvalues --- 0.03126 0.03271 0.03450 0.03602 0.03669 Eigenvalues --- 0.04077 0.04403 0.04439 0.04983 0.05112 Eigenvalues --- 0.05223 0.05660 0.05694 0.06011 0.06216 Eigenvalues --- 0.06786 0.07067 0.07395 0.07427 0.08995 Eigenvalues --- 0.09131 0.10717 0.11618 0.11825 0.13075 Eigenvalues --- 0.13758 0.14781 0.16760 0.19949 0.21371 Eigenvalues --- 0.23085 0.24072 0.24715 0.25549 0.25948 Eigenvalues --- 0.27019 0.28677 0.29302 0.30914 0.30920 Eigenvalues --- 0.31872 0.33475 0.33725 0.33729 0.36017 Eigenvalues --- 0.42402 0.76699 0.76962 Eigenvectors required to have negative eigenvalues: R15 R8 R21 R11 R16 1 0.32803 0.32725 0.22123 0.21929 0.20263 R9 R17 R10 R31 R25 1 0.20080 0.18506 0.18506 0.18157 0.18008 RFO step: Lambda0=2.245949679D-05 Lambda=-6.61140263D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.01331025 RMS(Int)= 0.00031331 Iteration 2 RMS(Cart)= 0.00021272 RMS(Int)= 0.00019145 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00019145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07765 0.00005 0.00000 0.00036 0.00036 2.07802 R2 2.63299 0.00048 0.00000 0.01272 0.01264 2.64563 R3 2.64201 -0.00111 0.00000 -0.02271 -0.02247 2.61954 R4 4.95689 0.00054 0.00000 0.04162 0.04138 4.99827 R5 4.94341 0.00049 0.00000 0.13168 0.13212 5.07552 R6 2.08393 -0.00020 0.00000 -0.00007 0.00006 2.08399 R7 2.81608 -0.00028 0.00000 -0.00115 -0.00116 2.81492 R8 4.08448 0.00043 0.00000 -0.00617 -0.00626 4.07822 R9 4.53155 0.00044 0.00000 0.08913 0.08899 4.62054 R10 5.33264 -0.00038 0.00000 0.00077 0.00053 5.33317 R11 4.82618 0.00023 0.00000 -0.01021 -0.01040 4.81578 R12 2.63267 0.00049 0.00000 0.01238 0.01228 2.64494 R13 2.08391 -0.00020 0.00000 -0.00018 -0.00008 2.08383 R14 2.81594 -0.00029 0.00000 -0.00137 -0.00145 2.81449 R15 4.08999 0.00040 0.00000 0.00466 0.00458 4.09458 R16 4.53585 0.00041 0.00000 0.09409 0.09396 4.62981 R17 5.33528 -0.00040 0.00000 0.00870 0.00848 5.34376 R18 2.07770 0.00004 0.00000 0.00028 0.00028 2.07798 R19 4.95777 0.00054 0.00000 0.04749 0.04725 5.00502 R20 4.94263 0.00048 0.00000 0.13145 0.13186 5.07449 R21 4.83087 0.00020 0.00000 -0.00044 -0.00061 4.83025 R22 2.12765 0.00006 0.00000 0.00005 0.00005 2.12770 R23 2.12531 -0.00051 0.00000 -0.00731 -0.00730 2.11802 R24 2.87576 -0.00017 0.00000 0.00240 0.00238 2.87814 R25 5.34129 0.00009 0.00000 0.01980 0.01993 5.36122 R26 5.18956 -0.00010 0.00000 0.03255 0.03271 5.22227 R27 4.54391 0.00034 0.00000 0.05830 0.05826 4.60217 R28 5.07159 -0.00028 0.00000 0.00841 0.00840 5.07999 R29 2.12775 0.00004 0.00000 -0.00007 -0.00007 2.12768 R30 2.12539 -0.00052 0.00000 -0.00746 -0.00744 2.11795 R31 5.34313 0.00008 0.00000 0.02615 0.02629 5.36942 R32 5.18536 -0.00010 0.00000 0.04064 0.04076 5.22612 R33 4.54294 0.00034 0.00000 0.06403 0.06398 4.60692 R34 5.07270 -0.00027 0.00000 0.00925 0.00925 5.08195 R35 2.66493 -0.00119 0.00000 -0.00184 -0.00202 2.66292 R36 2.06510 -0.00033 0.00000 -0.00064 -0.00027 2.06483 R37 2.81650 -0.00149 0.00000 -0.02154 -0.02142 2.79508 R38 2.06521 -0.00032 0.00000 -0.00013 0.00028 2.06549 R39 2.81684 -0.00149 0.00000 -0.02034 -0.02020 2.79665 R40 2.66667 -0.00143 0.00000 -0.02105 -0.02124 2.64542 R41 2.66661 -0.00143 0.00000 -0.02153 -0.02172 2.64489 R42 2.30720 -0.00103 0.00000 -0.00646 -0.00636 2.30085 R43 2.30721 -0.00106 0.00000 -0.00662 -0.00651 2.30070 A1 2.10796 -0.00001 0.00000 -0.01481 -0.01456 2.09340 A2 2.09950 -0.00001 0.00000 0.01923 0.01887 2.11838 A3 2.00745 0.00011 0.00000 0.02197 0.02147 2.02892 A4 1.58792 0.00022 0.00000 0.02795 0.02829 1.61621 A5 2.06078 0.00004 0.00000 -0.00091 -0.00102 2.05976 A6 1.57356 -0.00001 0.00000 0.00386 0.00380 1.57736 A7 1.82476 -0.00014 0.00000 -0.00964 -0.00967 1.81509 A8 2.10247 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0.00003 0.00000 0.00781 0.00787 -0.94112 D196 -0.47441 0.00005 0.00000 0.00398 0.00403 -0.47038 D197 -0.46786 0.00003 0.00000 -0.00263 -0.00256 -0.47042 D198 -0.00032 0.00000 0.00000 0.00061 0.00061 0.00030 D199 -2.24755 -0.00006 0.00000 -0.05348 -0.05306 -2.30061 D200 1.37857 0.00018 0.00000 0.01172 0.01166 1.39023 D201 1.29718 0.00008 0.00000 0.05677 0.05643 1.35361 D202 1.77176 0.00011 0.00000 0.05294 0.05259 1.82435 D203 1.77831 0.00008 0.00000 0.04633 0.04600 1.82431 D204 2.24585 0.00005 0.00000 0.04957 0.04917 2.29502 D205 -0.00138 0.00000 0.00000 -0.00452 -0.00450 -0.00588 D206 -2.65845 0.00023 0.00000 0.06068 0.06021 -2.59823 D207 -2.32724 -0.00015 0.00000 -0.00308 -0.00295 -2.33019 D208 -1.85266 -0.00013 0.00000 -0.00690 -0.00679 -1.85945 D209 -1.84611 -0.00015 0.00000 -0.01351 -0.01338 -1.85950 D210 -1.37857 -0.00018 0.00000 -0.01027 -0.01021 -1.38878 D211 2.65738 -0.00024 0.00000 -0.06436 -0.06389 2.59350 D212 0.00032 0.00000 0.00000 0.00084 0.00083 0.00115 D213 -0.27822 0.00012 0.00000 0.00794 0.00800 -0.27023 D214 -1.82585 -0.00004 0.00000 0.01166 0.01176 -1.81409 D215 1.31895 0.00009 0.00000 -0.02853 -0.02853 1.29041 D216 -0.79758 0.00012 0.00000 0.00066 0.00066 -0.79692 D217 -2.34520 -0.00003 0.00000 0.00438 0.00443 -2.34078 D218 0.79959 0.00009 0.00000 -0.03580 -0.03587 0.76372 D219 0.02671 0.00001 0.00000 -0.00162 -0.00160 0.02511 D220 -1.52091 -0.00015 0.00000 0.00210 0.00216 -1.51875 D221 1.62388 -0.00002 0.00000 -0.03808 -0.03813 1.58575 D222 1.55918 0.00016 0.00000 0.00232 0.00229 1.56146 D223 0.01156 0.00001 0.00000 0.00604 0.00605 0.01761 D224 -3.12684 0.00013 0.00000 -0.03414 -0.03425 3.12210 D225 -2.03026 -0.00014 0.00000 -0.05869 -0.05882 -2.08909 D226 2.70530 -0.00030 0.00000 -0.05497 -0.05506 2.65024 D227 -0.43309 -0.00017 0.00000 -0.09515 -0.09535 -0.52844 D228 0.27622 -0.00012 0.00000 -0.00651 -0.00659 0.26963 D229 1.82526 0.00004 0.00000 -0.01164 -0.01174 1.81352 D230 -1.31924 -0.00009 0.00000 0.02721 0.02722 -1.29202 D231 0.79711 -0.00012 0.00000 0.00197 0.00195 0.79906 D232 2.34614 0.00004 0.00000 -0.00315 -0.00320 2.34294 D233 -0.79835 -0.00010 0.00000 0.03570 0.03576 -0.76259 D234 -0.02742 0.00000 0.00000 0.00276 0.00272 -0.02470 D235 1.52161 0.00015 0.00000 -0.00237 -0.00243 1.51918 D236 -1.62288 0.00002 0.00000 0.03648 0.03653 -1.58635 D237 -1.56113 -0.00016 0.00000 -0.00233 -0.00231 -1.56344 D238 -0.01209 0.00000 0.00000 -0.00746 -0.00746 -0.01956 D239 3.12660 -0.00014 0.00000 0.03139 0.03149 -3.12509 D240 2.03007 0.00014 0.00000 0.06288 0.06293 2.09301 D241 -2.70408 0.00030 0.00000 0.05775 0.05778 -2.64630 D242 0.43462 0.00017 0.00000 0.09660 0.09674 0.53135 D243 0.15312 -0.00004 0.00000 0.00099 0.00096 0.15408 D244 1.07932 0.00019 0.00000 0.00099 0.00095 1.08027 D245 -2.06480 0.00009 0.00000 0.03273 0.03251 -2.03229 D246 -0.94533 -0.00024 0.00000 -0.01070 -0.01069 -0.95602 D247 -0.01913 -0.00001 0.00000 -0.01069 -0.01070 -0.02983 D248 3.11994 -0.00011 0.00000 0.02105 0.02086 3.14080 D249 -0.15513 0.00005 0.00000 -0.00169 -0.00164 -0.15677 D250 -1.08003 -0.00019 0.00000 -0.00005 0.00000 -1.08003 D251 2.06385 -0.00008 0.00000 -0.03074 -0.03054 2.03332 D252 0.94423 0.00025 0.00000 0.00958 0.00958 0.95381 D253 0.01932 0.00001 0.00000 0.01122 0.01122 0.03055 D254 -3.11998 0.00011 0.00000 -0.01947 -0.01932 -3.13929 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.096030 0.001800 NO RMS Displacement 0.013348 0.001200 NO Predicted change in Energy=-1.544555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311327 0.690740 -0.656734 2 1 0 -2.927909 1.262747 -1.365141 3 6 0 -1.357688 1.348681 0.129213 4 1 0 -1.206455 2.435244 0.016629 5 6 0 -1.360524 -1.352111 0.133681 6 6 0 -2.312358 -0.695461 -0.654878 7 1 0 -1.206653 -2.438307 0.021959 8 1 0 -2.928986 -1.268328 -1.362523 9 6 0 -0.966698 0.761223 1.441045 10 1 0 -1.712012 1.117512 2.206086 11 1 0 0.042774 1.135997 1.752042 12 6 0 -0.967177 -0.761820 1.443280 13 1 0 -1.712570 -1.114193 2.210039 14 1 0 0.042795 -1.136477 1.752660 15 6 0 0.298509 -0.703592 -1.099957 16 6 0 0.296421 0.705560 -1.098678 17 1 0 -0.035542 -1.334665 -1.927039 18 1 0 -0.034839 1.336968 -1.927086 19 8 0 2.076807 0.001855 0.264295 20 6 0 1.432158 -1.129106 -0.250553 21 6 0 1.430636 1.132228 -0.249161 22 8 0 1.885543 -2.200610 0.108284 23 8 0 1.882866 2.204325 0.109104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099639 0.000000 3 C 1.400009 2.169348 0.000000 4 H 2.171970 2.499488 1.102799 0.000000 5 C 2.387891 3.397152 2.700797 3.792294 0.000000 6 C 1.386203 2.172086 2.388454 3.387515 1.399643 7 H 3.387014 4.310982 3.791516 4.873554 1.102715 8 H 2.172001 2.531076 3.397497 4.311104 2.169267 9 C 2.492724 3.460138 1.489591 2.211060 2.516044 10 H 2.955851 3.775336 2.119525 2.604943 3.243061 11 H 3.397388 4.307883 2.154090 2.502054 3.283141 12 C 2.885607 3.978764 2.516641 3.509103 1.489366 13 H 3.440158 4.461929 3.243691 4.203059 2.119387 14 H 3.832204 4.929709 3.282215 4.163126 2.153345 15 C 2.991965 3.787689 2.909583 3.655677 2.166756 16 C 2.644973 3.282950 2.158100 2.548402 2.915165 17 H 3.300778 3.927858 3.629957 4.400125 2.449990 18 H 2.685852 2.948075 2.445084 2.521294 3.638042 19 O 4.536362 5.412217 3.691605 4.094207 3.696692 20 C 4.182165 5.096416 3.750585 4.442776 2.827798 21 C 3.789896 4.501040 2.822192 2.953429 3.756207 22 O 5.153530 6.110249 4.807957 5.573149 3.355227 23 O 4.524235 5.118938 3.351674 3.099319 4.813359 6 7 8 9 10 6 C 0.000000 7 H 2.172142 0.000000 8 H 1.099622 2.500414 0.000000 9 C 2.885416 3.508330 3.978649 0.000000 10 H 3.439827 4.203529 4.461864 1.125933 0.000000 11 H 3.833295 4.162920 4.930786 1.120807 1.812670 12 C 2.493227 2.210907 3.460892 1.523045 2.160681 13 H 2.956828 2.607091 3.777119 2.159830 2.231709 14 H 3.396686 2.500242 4.307346 2.171968 2.892301 15 C 2.648544 2.556061 3.287034 3.194232 4.276510 16 C 2.994252 3.660459 3.790659 2.837033 3.889084 17 H 2.685305 2.527474 2.948745 4.074774 5.089838 18 H 3.307019 4.407338 3.934766 3.541772 4.465891 19 O 4.538270 4.098077 5.414598 3.350269 4.401181 20 C 3.791164 2.958309 4.502825 3.491326 4.579102 21 C 4.185100 4.447193 5.099858 2.956628 3.988069 22 O 4.524407 3.102520 5.119777 4.322497 5.324764 23 O 5.156775 5.577344 6.113831 3.460726 4.301354 11 12 13 14 15 11 H 0.000000 12 C 2.171876 0.000000 13 H 2.890390 1.125921 0.000000 14 H 2.272474 1.120771 1.814111 0.000000 15 C 3.403437 2.841373 3.894754 2.896584 0.000000 16 C 2.894169 3.195533 4.277284 3.404049 1.409154 17 H 4.432374 3.543324 4.469502 3.685865 1.092661 18 H 3.685430 4.078422 5.093013 4.434465 2.226915 19 O 2.763505 3.352469 4.403506 2.765544 2.349720 20 C 3.327381 2.959861 3.993000 2.437877 1.479090 21 C 2.435362 3.493034 4.579719 3.328725 2.318578 22 O 4.150985 3.462707 4.306285 2.689251 2.493909 23 O 2.688216 4.324441 5.324815 4.153083 3.525337 16 17 18 19 20 16 C 0.000000 17 H 2.226858 0.000000 18 H 1.093009 2.671632 0.000000 19 O 2.350037 3.324192 3.323210 0.000000 20 C 2.318451 2.237633 3.323306 1.399898 0.000000 21 C 1.479922 3.324232 2.237178 1.399614 2.261336 22 O 3.525321 2.929670 4.510549 2.216252 1.217555 23 O 2.494362 4.511166 2.928476 2.216433 3.382936 21 22 23 21 C 0.000000 22 O 3.382679 0.000000 23 O 1.217480 4.404936 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309308 -0.696235 -0.664867 2 1 0 2.922140 -1.269984 -1.375118 3 6 0 1.356804 -1.351608 0.124593 4 1 0 1.202644 -2.437861 0.012988 5 6 0 1.365986 1.349171 0.127897 6 6 0 2.313595 0.689960 -0.663608 7 1 0 1.214283 2.435678 0.016233 8 1 0 2.929158 1.261082 -1.373586 9 6 0 0.971648 -0.762685 1.437493 10 1 0 1.718718 -1.120400 2.200153 11 1 0 -0.037638 -1.134959 1.752075 12 6 0 0.975705 0.760354 1.439075 13 1 0 1.724520 1.111300 2.203150 14 1 0 -0.032330 1.137508 1.751721 15 6 0 -0.298742 0.704028 -1.099825 16 6 0 -0.299952 -0.705125 -1.097951 17 1 0 0.033977 1.333968 -1.928307 18 1 0 0.027012 -1.337656 -1.927209 19 8 0 -2.074047 0.003325 0.270756 20 6 0 -1.428500 1.132555 -0.246761 21 6 0 -1.432274 -1.128776 -0.244407 22 8 0 -1.878151 2.205270 0.113154 23 8 0 -1.885796 -2.199659 0.115849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2302993 0.8802475 0.6782328 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 471.1553705379 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=895364. SCF Done: E(RAM1) = -0.495369360405E-01 A.U. after 15 cycles Convg = 0.2738D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329021 0.005743490 -0.001166490 2 1 -0.000491493 -0.000912105 -0.000464002 3 6 0.004585971 0.000615426 -0.002714202 4 1 0.000406436 -0.000343444 0.000580347 5 6 0.004786490 -0.000626838 -0.002910770 6 6 -0.000135378 -0.005678195 -0.001108313 7 1 0.000385859 0.000356133 0.000530046 8 1 -0.000499544 0.000889274 -0.000450454 9 6 -0.001275166 -0.001324407 -0.001214077 10 1 0.001139290 0.001694522 0.000207032 11 1 0.000765093 0.001905374 0.001000857 12 6 -0.001410766 0.001567905 -0.001446401 13 1 0.001254944 -0.001833514 0.000252023 14 1 0.000717727 -0.001925531 0.001118489 15 6 -0.009774745 -0.008302191 -0.002870577 16 6 -0.009417354 0.008420695 -0.003036403 17 1 -0.001300340 -0.000669132 0.000283070 18 1 -0.001304176 0.000547410 0.000293566 19 8 0.009488988 0.000029966 0.005175463 20 6 -0.002243554 -0.006646705 0.002938137 21 6 -0.002377556 0.006435556 0.002789472 22 8 0.003512932 -0.010003086 0.001085277 23 8 0.003515362 0.010059395 0.001127910 ------------------------------------------------------------------- Cartesian Forces: Max 0.010059395 RMS 0.003744099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010433954 RMS 0.001383333 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02903 0.00634 0.00732 0.00804 0.01066 Eigenvalues --- 0.01490 0.01563 0.01826 0.01938 0.02261 Eigenvalues --- 0.02287 0.02531 0.02849 0.02910 0.03073 Eigenvalues --- 0.03113 0.03246 0.03441 0.03608 0.03685 Eigenvalues --- 0.04066 0.04381 0.04438 0.04911 0.05099 Eigenvalues --- 0.05156 0.05664 0.05674 0.05946 0.06188 Eigenvalues --- 0.06832 0.07045 0.07403 0.07494 0.09055 Eigenvalues --- 0.09087 0.10692 0.11652 0.11867 0.13128 Eigenvalues --- 0.13736 0.14849 0.16769 0.19920 0.21347 Eigenvalues --- 0.23060 0.24138 0.24716 0.25655 0.25900 Eigenvalues --- 0.26819 0.28548 0.29338 0.30914 0.30921 Eigenvalues --- 0.31927 0.33534 0.33725 0.33729 0.36207 Eigenvalues --- 0.42902 0.77152 0.77629 Eigenvectors required to have negative eigenvalues: R8 R15 R11 R21 R10 1 0.31107 0.30391 0.21298 0.20762 0.16962 R17 R25 R31 D242 R9 1 0.16397 0.15437 0.15116 -0.13186 0.12979 RFO step: Lambda0=7.872343343D-04 Lambda=-2.38921274D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00742135 RMS(Int)= 0.00011646 Iteration 2 RMS(Cart)= 0.00007222 RMS(Int)= 0.00007564 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07802 0.00010 0.00000 0.00015 0.00015 2.07817 R2 2.64563 0.00198 0.00000 -0.00918 -0.00915 2.63649 R3 2.61954 0.00551 0.00000 0.02143 0.02155 2.64109 R4 4.99827 -0.00100 0.00000 -0.01139 -0.01142 4.98685 R5 5.07552 -0.00052 0.00000 -0.06116 -0.06102 5.01450 R6 2.08399 0.00010 0.00000 -0.00113 -0.00109 2.08290 R7 2.81492 0.00095 0.00000 0.00008 0.00012 2.81503 R8 4.07822 -0.00206 0.00000 0.02854 0.02850 4.10672 R9 4.62054 -0.00092 0.00000 -0.02703 -0.02710 4.59344 R10 5.33317 0.00083 0.00000 0.01563 0.01546 5.34863 R11 4.81578 -0.00115 0.00000 0.02353 0.02348 4.83926 R12 2.64494 0.00199 0.00000 -0.00891 -0.00890 2.63604 R13 2.08383 0.00008 0.00000 -0.00105 -0.00102 2.08281 R14 2.81449 0.00098 0.00000 0.00022 0.00023 2.81473 R15 4.09458 -0.00212 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0.00022 0.00000 0.03137 0.03137 0.84424 D162 -0.31414 -0.00008 0.00000 0.03186 0.03186 -0.28228 D163 2.36399 -0.00001 0.00000 0.03368 0.03369 2.39768 D164 0.02741 -0.00021 0.00000 0.03321 0.03323 0.06064 D165 -2.05458 0.00050 0.00000 0.03883 0.03883 -2.01575 D166 2.81226 -0.00019 0.00000 -0.00825 -0.00825 2.80401 D167 1.68524 -0.00049 0.00000 -0.00776 -0.00776 1.67748 D168 -1.91981 -0.00042 0.00000 -0.00594 -0.00593 -1.92574 D169 2.02679 -0.00062 0.00000 -0.00641 -0.00639 2.02040 D170 -0.05520 0.00009 0.00000 -0.00079 -0.00079 -0.05599 D171 0.95235 -0.00112 0.00000 -0.01169 -0.01167 0.94068 D172 0.33475 -0.00064 0.00000 -0.00739 -0.00736 0.32739 D173 3.02139 -0.00003 0.00000 -0.00516 -0.00515 3.01625 D174 2.40379 0.00044 0.00000 -0.00086 -0.00084 2.40296 D175 -0.46156 0.00020 0.00000 -0.00480 -0.00479 -0.46634 D176 -0.06539 0.00009 0.00000 -0.00134 -0.00135 -0.06674 D177 -0.47145 -0.00054 0.00000 -0.00061 -0.00058 -0.47203 D178 -0.00071 0.00000 0.00000 -0.00001 -0.00001 -0.00073 D179 -0.00076 0.00002 0.00000 0.00410 0.00410 0.00334 D180 0.46996 0.00007 0.00000 0.00057 0.00055 0.47051 D181 -1.83095 -0.00026 0.00000 0.03141 0.03154 -1.79941 D182 1.85989 -0.00086 0.00000 -0.00830 -0.00833 1.85156 D183 -0.00096 0.00000 0.00000 0.00031 0.00031 -0.00065 D184 0.46978 0.00053 0.00000 0.00090 0.00088 0.47065 D185 0.46973 0.00055 0.00000 0.00502 0.00499 0.47472 D186 0.94045 0.00060 0.00000 0.00149 0.00144 0.94189 D187 -1.36046 0.00027 0.00000 0.03233 0.03243 -1.32803 D188 2.33038 -0.00032 0.00000 -0.00738 -0.00744 2.32293 D189 -0.47251 -0.00056 0.00000 -0.00450 -0.00447 -0.47698 D190 -0.00177 -0.00002 0.00000 -0.00391 -0.00390 -0.00567 D191 -0.00181 0.00000 0.00000 0.00021 0.00021 -0.00160 D192 0.46890 0.00005 0.00000 -0.00332 -0.00334 0.46557 D193 -1.83200 -0.00028 0.00000 0.02752 0.02765 -1.80435 D194 1.85883 -0.00087 0.00000 -0.01219 -0.01222 1.84661 D195 -0.94112 -0.00061 0.00000 -0.00147 -0.00142 -0.94254 D196 -0.47038 -0.00007 0.00000 -0.00088 -0.00086 -0.47123 D197 -0.47042 -0.00005 0.00000 0.00324 0.00325 -0.46717 D198 0.00030 0.00000 0.00000 -0.00029 -0.00029 0.00001 D199 -2.30061 -0.00033 0.00000 0.03055 0.03069 -2.26991 D200 1.39023 -0.00093 0.00000 -0.00916 -0.00918 1.38105 D201 1.35361 -0.00025 0.00000 -0.02944 -0.02952 1.32408 D202 1.82435 0.00028 0.00000 -0.02884 -0.02896 1.79539 D203 1.82431 0.00030 0.00000 -0.02473 -0.02485 1.79946 D204 2.29502 0.00035 0.00000 -0.02826 -0.02839 2.26663 D205 -0.00588 0.00002 0.00000 0.00258 0.00259 -0.00329 D206 -2.59823 -0.00057 0.00000 -0.03713 -0.03728 -2.63551 D207 -2.33019 0.00031 0.00000 0.00708 0.00715 -2.32305 D208 -1.85945 0.00085 0.00000 0.00768 0.00771 -1.85174 D209 -1.85950 0.00087 0.00000 0.01179 0.01182 -1.84768 D210 -1.38878 0.00092 0.00000 0.00826 0.00828 -1.38050 D211 2.59350 0.00059 0.00000 0.03911 0.03926 2.63276 D212 0.00115 -0.00001 0.00000 -0.00061 -0.00061 0.00054 D213 -0.27023 -0.00037 0.00000 -0.00564 -0.00559 -0.27581 D214 -1.81409 0.00031 0.00000 -0.01122 -0.01112 -1.82520 D215 1.29041 -0.00013 0.00000 0.01699 0.01700 1.30742 D216 -0.79692 -0.00045 0.00000 0.00145 0.00145 -0.79547 D217 -2.34078 0.00023 0.00000 -0.00412 -0.00408 -2.34486 D218 0.76372 -0.00021 0.00000 0.02409 0.02404 0.78776 D219 0.02511 0.00001 0.00000 0.00058 0.00058 0.02569 D220 -1.51875 0.00069 0.00000 -0.00500 -0.00495 -1.52370 D221 1.58575 0.00025 0.00000 0.02321 0.02317 1.60892 D222 1.56146 -0.00080 0.00000 -0.00228 -0.00231 1.55915 D223 0.01761 -0.00012 0.00000 -0.00786 -0.00784 0.00977 D224 3.12210 -0.00056 0.00000 0.02035 0.02028 -3.14080 D225 -2.08909 -0.00009 0.00000 0.03556 0.03551 -2.05357 D226 2.65024 0.00059 0.00000 0.02998 0.02998 2.68022 D227 -0.52844 0.00015 0.00000 0.05819 0.05810 -0.47034 D228 0.26963 0.00037 0.00000 0.00527 0.00521 0.27484 D229 1.81352 -0.00031 0.00000 0.01136 0.01126 1.82478 D230 -1.29202 0.00013 0.00000 -0.01640 -0.01641 -1.30844 D231 0.79906 0.00043 0.00000 -0.00272 -0.00271 0.79635 D232 2.34294 -0.00024 0.00000 0.00337 0.00334 2.34628 D233 -0.76259 0.00019 0.00000 -0.02439 -0.02434 -0.78693 D234 -0.02470 -0.00001 0.00000 -0.00092 -0.00093 -0.02563 D235 1.51918 -0.00069 0.00000 0.00517 0.00512 1.52430 D236 -1.58635 -0.00025 0.00000 -0.02259 -0.02256 -1.60891 D237 -1.56344 0.00081 0.00000 0.00280 0.00283 -1.56061 D238 -0.01956 0.00014 0.00000 0.00890 0.00888 -0.01068 D239 -3.12509 0.00057 0.00000 -0.01887 -0.01880 3.13929 D240 2.09301 0.00012 0.00000 -0.03762 -0.03760 2.05541 D241 -2.64630 -0.00055 0.00000 -0.03153 -0.03155 -2.67784 D242 0.53135 -0.00012 0.00000 -0.05929 -0.05922 0.47213 D243 0.15408 -0.00001 0.00000 0.00036 0.00037 0.15444 D244 1.08027 -0.00101 0.00000 0.00372 0.00369 1.08396 D245 -2.03229 -0.00066 0.00000 -0.01814 -0.01827 -2.05056 D246 -0.95602 0.00120 0.00000 0.01001 0.01004 -0.94598 D247 -0.02983 0.00020 0.00000 0.01337 0.01336 -0.01646 D248 3.14080 0.00055 0.00000 -0.00849 -0.00859 3.13221 D249 -0.15677 0.00003 0.00000 0.00055 0.00054 -0.15623 D250 -1.08003 0.00101 0.00000 -0.00414 -0.00411 -1.08414 D251 2.03332 0.00066 0.00000 0.01741 0.01753 2.05084 D252 0.95381 -0.00118 0.00000 -0.00907 -0.00910 0.94471 D253 0.03055 -0.00020 0.00000 -0.01375 -0.01375 0.01680 D254 -3.13929 -0.00056 0.00000 0.00780 0.00789 -3.13141 Item Value Threshold Converged? Maximum Force 0.010434 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.045146 0.001800 NO RMS Displacement 0.007405 0.001200 NO Predicted change in Energy=-8.556505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306211 0.696908 -0.661680 2 1 0 -2.913953 1.256227 -1.387761 3 6 0 -1.368709 1.355795 0.134216 4 1 0 -1.211215 2.441363 0.026370 5 6 0 -1.369296 -1.357881 0.137259 6 6 0 -2.306248 -0.700696 -0.660277 7 1 0 -1.209905 -2.443234 0.030511 8 1 0 -2.913639 -1.261360 -1.385606 9 6 0 -0.965161 0.762996 1.439897 10 1 0 -1.699366 1.127157 2.212214 11 1 0 0.045814 1.145558 1.746179 12 6 0 -0.964822 -0.762630 1.441353 13 1 0 -1.698578 -1.124818 2.214989 14 1 0 0.046663 -1.144527 1.746622 15 6 0 0.296837 -0.704801 -1.103460 16 6 0 0.295558 0.705782 -1.102888 17 1 0 -0.058834 -1.346947 -1.912976 18 1 0 -0.058729 1.347760 -1.913320 19 8 0 2.080558 0.001310 0.271262 20 6 0 1.429805 -1.140209 -0.241644 21 6 0 1.428530 1.142183 -0.241077 22 8 0 1.885460 -2.219393 0.103107 23 8 0 1.883213 2.221865 0.103278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099719 0.000000 3 C 1.395168 2.171199 0.000000 4 H 2.171533 2.510703 1.102222 0.000000 5 C 2.395469 3.397825 2.713678 3.804148 0.000000 6 C 1.397604 2.174417 2.395695 3.397516 1.394932 7 H 3.397279 4.312921 3.803760 4.884598 1.102176 8 H 2.174362 2.517588 3.397965 4.313013 2.171044 9 C 2.493875 3.469397 1.489652 2.208057 2.521569 10 H 2.968610 3.801539 2.116527 2.596795 3.254197 11 H 3.395747 4.312082 2.154878 2.493386 3.295204 12 C 2.890038 3.984819 2.521796 3.511190 1.489491 13 H 3.458776 4.486237 3.254516 4.212508 2.116532 14 H 3.837554 4.934899 3.294653 4.171346 2.154184 15 C 2.989283 3.773013 2.924370 3.667299 2.177590 16 C 2.638929 3.268808 2.173184 2.560826 2.927185 17 H 3.285390 3.899240 3.634773 4.409119 2.433289 18 H 2.653561 2.904634 2.430744 2.507307 3.639087 19 O 4.538500 5.410390 3.708214 4.104826 3.710371 20 C 4.184405 5.091633 3.768685 4.458080 2.833005 21 C 3.784636 4.492778 2.830375 2.954259 3.771113 22 O 5.163314 6.110400 4.834516 5.596242 3.367017 23 O 4.523487 5.115511 3.365417 3.103156 4.836792 6 7 8 9 10 6 C 0.000000 7 H 2.171542 0.000000 8 H 1.099714 2.510961 0.000000 9 C 2.889921 3.510866 3.984728 0.000000 10 H 3.458404 4.212730 4.485954 1.126119 0.000000 11 H 3.838213 4.171304 4.935555 1.123491 1.806428 12 C 2.494014 2.207933 3.469628 1.525627 2.169119 13 H 2.969226 2.597878 3.802540 2.168528 2.251977 14 H 3.395046 2.492116 4.311368 2.180943 2.902747 15 C 2.640545 2.564822 3.270554 3.196206 4.281891 16 C 2.990565 3.669783 3.774722 2.838739 3.891938 17 H 2.652878 2.510766 2.904369 4.063871 5.082295 18 H 3.289016 4.413084 3.903396 3.522447 4.445266 19 O 4.539234 4.106203 5.411244 3.349967 4.395754 20 C 3.785039 2.956351 4.493199 3.490793 4.577563 21 C 4.185749 4.459856 5.093271 2.949443 3.975248 22 O 4.523230 3.104297 5.115217 4.336783 5.338418 23 O 5.164878 5.597841 6.112236 3.468153 4.298938 11 12 13 14 15 11 H 0.000000 12 C 2.180708 0.000000 13 H 2.901258 1.126096 0.000000 14 H 2.290086 1.123449 1.807103 0.000000 15 C 3.406947 2.840986 3.894894 2.894635 0.000000 16 C 2.893606 3.196553 4.282054 3.406654 1.410583 17 H 4.428651 3.523316 4.447268 3.666709 1.092780 18 H 3.666572 4.065535 5.083865 4.429195 2.235017 19 O 2.761316 3.350680 4.396374 2.761586 2.360109 20 C 3.330406 2.951150 3.977696 2.422045 1.488598 21 C 2.420971 3.490991 4.577156 3.330097 2.331477 22 O 4.172155 3.469462 4.301565 2.690288 2.504699 23 O 2.689535 4.336930 5.337494 4.172061 3.540929 16 17 18 19 20 16 C 0.000000 17 H 2.235068 0.000000 18 H 1.092911 2.694706 0.000000 19 O 2.360252 3.341510 3.340939 0.000000 20 C 2.331510 2.247696 3.346673 1.410538 0.000000 21 C 1.488889 3.347128 2.247354 1.410398 2.282393 22 O 3.541025 2.933604 4.535463 2.235590 1.221111 23 O 2.504794 4.535774 2.932893 2.235627 3.409999 21 22 23 21 C 0.000000 22 O 3.409903 0.000000 23 O 1.221077 4.441258 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306151 -0.699858 -0.664485 2 1 0 2.912412 -1.260118 -1.391078 3 6 0 1.368662 -1.357370 0.132563 4 1 0 1.209678 -2.442762 0.025141 5 6 0 1.372690 1.356304 0.134964 6 6 0 2.307960 0.697745 -0.663412 7 1 0 1.214561 2.441833 0.028128 8 1 0 2.915290 1.257468 -1.389519 9 6 0 0.967253 -0.763753 1.438532 10 1 0 1.701817 -1.128662 2.210155 11 1 0 -0.043880 -1.144962 1.745979 12 6 0 0.968849 0.761873 1.439627 13 1 0 1.703884 1.123313 2.212398 14 1 0 -0.041827 1.145123 1.745881 15 6 0 -0.295587 0.705044 -1.103829 16 6 0 -0.296095 -0.705539 -1.102925 17 1 0 0.060036 1.346548 -1.913874 18 1 0 0.056517 -1.348156 -1.913581 19 8 0 -2.078739 0.001517 0.272955 20 6 0 -1.427086 1.142090 -0.240912 21 6 0 -1.428702 -1.140302 -0.239807 22 8 0 -1.881006 2.221931 0.104068 23 8 0 -1.884386 -2.219326 0.105286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2177422 0.8801915 0.6748031 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.3591521099 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=895364. SCF Done: E(RAM1) = -0.503626310533E-01 A.U. after 14 cycles Convg = 0.8226D-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 0.000988674 0.000066031 0.000447375 2 1 -0.000043024 -0.000527167 -0.000055344 3 6 -0.001015670 -0.000925070 -0.000627781 4 1 0.000179310 -0.000067811 0.000215366 5 6 -0.000877059 0.000916482 -0.000760205 6 6 0.001029641 -0.000018937 0.000412621 7 1 0.000168519 0.000064791 0.000193637 8 1 -0.000053436 0.000519621 -0.000055321 9 6 -0.000220651 -0.002272251 -0.000714030 10 1 0.000605991 0.000433104 0.000181918 11 1 -0.000225937 0.000318003 0.000290074 12 6 -0.000299016 0.002384568 -0.000785226 13 1 0.000654930 -0.000521205 0.000202330 14 1 -0.000225210 -0.000302721 0.000376167 15 6 0.000743665 0.000895981 -0.000152968 16 6 0.000909451 -0.000909388 -0.000314087 17 1 -0.000411375 0.000141148 0.000424601 18 1 -0.000426486 -0.000178376 0.000407462 19 8 0.000047610 0.000003185 -0.000542238 20 6 -0.000540821 0.000418842 0.001177506 21 6 -0.000522638 -0.000478242 0.001146032 22 8 -0.000239486 0.001460227 -0.000748513 23 8 -0.000226981 -0.001420815 -0.000719375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384568 RMS 0.000709576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001684873 RMS 0.000205727 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02888 0.00393 0.00743 0.00794 0.01060 Eigenvalues --- 0.01494 0.01566 0.01824 0.01917 0.02227 Eigenvalues --- 0.02276 0.02546 0.02863 0.02932 0.03055 Eigenvalues --- 0.03121 0.03262 0.03443 0.03601 0.03659 Eigenvalues --- 0.04076 0.04403 0.04446 0.04961 0.05115 Eigenvalues --- 0.05202 0.05652 0.05689 0.05993 0.06203 Eigenvalues --- 0.06798 0.07054 0.07395 0.07425 0.09024 Eigenvalues --- 0.09131 0.10771 0.11657 0.11840 0.13091 Eigenvalues --- 0.13775 0.14836 0.16813 0.19968 0.21370 Eigenvalues --- 0.23122 0.24165 0.24762 0.25655 0.26011 Eigenvalues --- 0.26975 0.28689 0.29448 0.30914 0.30921 Eigenvalues --- 0.31896 0.33529 0.33725 0.33731 0.36651 Eigenvalues --- 0.43816 0.76920 0.77702 Eigenvectors required to have negative eigenvalues: R8 R15 R11 R21 R10 1 0.30317 0.29339 0.20584 0.19822 0.16436 R17 R25 D242 R31 D227 1 0.15689 0.14723 -0.14329 0.14310 0.14055 RFO step: Lambda0=1.261557913D-05 Lambda=-2.23589220D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00526899 RMS(Int)= 0.00003730 Iteration 2 RMS(Cart)= 0.00002322 RMS(Int)= 0.00002392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07817 -0.00021 0.00000 -0.00113 -0.00113 2.07704 R2 2.63649 -0.00080 0.00000 -0.00085 -0.00089 2.63559 R3 2.64109 -0.00120 0.00000 -0.00862 -0.00861 2.63248 R4 4.98685 -0.00021 0.00000 -0.02531 -0.02532 4.96154 R5 5.01450 -0.00023 0.00000 -0.04815 -0.04813 4.96637 R6 2.08290 0.00005 0.00000 0.00096 0.00095 2.08385 R7 2.81503 -0.00007 0.00000 0.00033 0.00030 2.81534 R8 4.10672 0.00005 0.00000 -0.02839 -0.02838 4.07834 R9 4.59344 -0.00010 0.00000 -0.04644 -0.04641 4.54703 R10 5.34863 -0.00004 0.00000 -0.02054 -0.02055 5.32809 R11 4.83926 -0.00005 0.00000 -0.01886 -0.01886 4.82040 R12 2.63604 -0.00080 0.00000 -0.00056 -0.00060 2.63544 R13 2.08281 0.00006 0.00000 0.00094 0.00092 2.08373 R14 2.81473 -0.00005 0.00000 0.00050 0.00047 2.81520 R15 4.11505 0.00001 0.00000 -0.03728 -0.03726 4.07778 R16 4.59825 -0.00013 0.00000 -0.05180 -0.05176 4.54649 R17 5.35360 -0.00007 0.00000 -0.02660 -0.02660 5.32700 R18 2.07816 -0.00020 0.00000 -0.00109 -0.00109 2.07707 R19 4.98991 -0.00023 0.00000 -0.02939 -0.02939 4.96052 R20 5.01321 -0.00024 0.00000 -0.04884 -0.04882 4.96439 R21 4.84681 -0.00008 0.00000 -0.02700 -0.02700 4.81981 R22 2.12806 -0.00013 0.00000 -0.00090 -0.00090 2.12715 R23 2.12309 -0.00022 0.00000 0.00081 0.00080 2.12389 R24 2.88302 -0.00163 0.00000 -0.01293 -0.01293 2.87008 R25 5.36444 -0.00009 0.00000 -0.02421 -0.02419 5.34025 R26 5.21813 -0.00018 0.00000 -0.02047 -0.02047 5.19766 R27 4.57497 0.00005 0.00000 -0.02390 -0.02389 4.55108 R28 5.08248 -0.00030 0.00000 -0.00366 -0.00369 5.07880 R29 2.12801 -0.00012 0.00000 -0.00088 -0.00088 2.12713 R30 2.12301 -0.00021 0.00000 0.00081 0.00079 2.12381 R31 5.36869 -0.00010 0.00000 -0.02843 -0.02840 5.34028 R32 5.21864 -0.00018 0.00000 -0.02464 -0.02465 5.19399 R33 4.57700 0.00006 0.00000 -0.02691 -0.02690 4.55010 R34 5.08391 -0.00030 0.00000 -0.00333 -0.00336 5.08054 R35 2.66562 -0.00168 0.00000 -0.00215 -0.00216 2.66345 R36 2.06506 -0.00017 0.00000 -0.00039 -0.00041 2.06465 R37 2.81304 -0.00036 0.00000 -0.00256 -0.00258 2.81046 R38 2.06530 -0.00018 0.00000 -0.00054 -0.00054 2.06476 R39 2.81359 -0.00037 0.00000 -0.00311 -0.00313 2.81047 R40 2.66553 -0.00093 0.00000 -0.00535 -0.00535 2.66018 R41 2.66527 -0.00093 0.00000 -0.00510 -0.00510 2.66016 R42 2.30757 -0.00116 0.00000 -0.00311 -0.00307 2.30449 R43 2.30750 -0.00112 0.00000 -0.00305 -0.00301 2.30449 A1 2.10343 0.00015 0.00000 0.00562 0.00559 2.10901 A2 2.10511 -0.00014 0.00000 -0.00508 -0.00511 2.10000 A3 2.01834 0.00005 0.00000 -0.00429 -0.00429 2.01405 A4 1.60269 0.00007 0.00000 -0.00715 -0.00712 1.59557 A5 2.06202 -0.00001 0.00000 -0.00214 -0.00214 2.05988 A6 1.57435 -0.00005 0.00000 -0.00064 -0.00064 1.57371 A7 1.81911 -0.00007 0.00000 0.00259 0.00261 1.82172 A8 2.10056 0.00008 0.00000 0.00121 0.00121 2.10176 A9 2.08761 0.00008 0.00000 0.00283 0.00282 2.09043 A10 2.15653 0.00001 0.00000 0.00114 0.00113 2.15767 A11 2.02526 -0.00015 0.00000 -0.00520 -0.00519 2.02007 A12 1.41399 0.00000 0.00000 0.00213 0.00212 1.41611 A13 1.49085 -0.00007 0.00000 0.00130 0.00129 1.49214 A14 2.20311 -0.00008 0.00000 0.00484 0.00486 2.20796 A15 1.38824 -0.00003 0.00000 -0.00163 -0.00162 1.38662 A16 0.87036 -0.00008 0.00000 0.00579 0.00581 0.87617 A17 2.10098 0.00008 0.00000 0.00082 0.00081 2.10179 A18 2.08828 0.00007 0.00000 0.00228 0.00226 2.09054 A19 2.15433 0.00002 0.00000 0.00337 0.00337 2.15770 A20 2.02535 -0.00015 0.00000 -0.00545 -0.00543 2.01992 A21 1.41510 0.00000 0.00000 0.00133 0.00132 1.41642 A22 1.49053 -0.00006 0.00000 0.00110 0.00108 1.49162 A23 2.20143 -0.00006 0.00000 0.00688 0.00692 2.20836 A24 1.38787 -0.00002 0.00000 -0.00075 -0.00075 1.38712 A25 0.86958 -0.00007 0.00000 0.00671 0.00674 0.87632 A26 2.06199 -0.00002 0.00000 -0.00198 -0.00197 2.06002 A27 2.10503 -0.00013 0.00000 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0.46518 -0.00001 0.00000 0.00247 0.00247 0.46764 D143 0.06652 0.00004 0.00000 0.00629 0.00627 0.07279 D144 1.29986 -0.00021 0.00000 0.00104 0.00103 1.30089 D145 0.73873 0.00001 0.00000 -0.00070 -0.00071 0.73802 D146 0.36060 0.00025 0.00000 0.00075 0.00076 0.36136 D147 -0.89682 -0.00019 0.00000 0.00281 0.00281 -0.89401 D148 -1.45795 0.00002 0.00000 0.00108 0.00107 -1.45687 D149 -1.83608 0.00026 0.00000 0.00252 0.00254 -1.83354 D150 -2.95467 -0.00021 0.00000 -0.00215 -0.00211 -2.95678 D151 2.76739 0.00000 0.00000 -0.00388 -0.00385 2.76354 D152 2.38926 0.00024 0.00000 -0.00244 -0.00238 2.38687 D153 0.59645 -0.00020 0.00000 0.00452 0.00453 0.60097 D154 0.03532 0.00002 0.00000 0.00279 0.00279 0.03811 D155 -0.34281 0.00026 0.00000 0.00423 0.00425 -0.33856 D156 -1.55345 -0.00005 0.00000 0.00051 0.00051 -1.55293 D157 -2.67997 0.00001 0.00000 -0.00174 -0.00175 -2.68172 D158 -0.00001 0.00000 0.00000 0.00054 0.00054 0.00053 D159 -2.33705 0.00005 0.00000 0.00114 0.00115 -2.33589 D160 1.86974 -0.00002 0.00000 -0.00164 -0.00163 1.86811 D161 0.84424 0.00008 0.00000 0.03268 0.03264 0.87689 D162 -0.28228 0.00014 0.00000 0.03044 0.03038 -0.25190 D163 2.39768 0.00014 0.00000 0.03272 0.03267 2.43036 D164 0.06064 0.00019 0.00000 0.03332 0.03328 0.09393 D165 -2.01575 0.00011 0.00000 0.03054 0.03050 -1.98526 D166 2.80401 -0.00007 0.00000 -0.00199 -0.00198 2.80203 D167 1.67748 -0.00001 0.00000 -0.00424 -0.00423 1.67325 D168 -1.92574 -0.00001 0.00000 -0.00196 -0.00194 -1.92769 D169 2.02040 0.00004 0.00000 -0.00136 -0.00133 2.01907 D170 -0.05599 -0.00004 0.00000 -0.00414 -0.00412 -0.06011 D171 0.94068 0.00009 0.00000 -0.00432 -0.00431 0.93637 D172 0.32739 -0.00001 0.00000 -0.00593 -0.00592 0.32147 D173 3.01625 -0.00014 0.00000 -0.00287 -0.00287 3.01337 D174 2.40296 -0.00024 0.00000 -0.00448 -0.00448 2.39848 D175 -0.46634 0.00001 0.00000 -0.00098 -0.00098 -0.46732 D176 -0.06674 -0.00004 0.00000 -0.00498 -0.00496 -0.07170 D177 -0.47203 0.00014 0.00000 -0.00298 -0.00298 -0.47501 D178 -0.00073 0.00000 0.00000 0.00009 0.00009 -0.00064 D179 0.00334 0.00005 0.00000 0.00229 0.00230 0.00564 D180 0.47051 0.00003 0.00000 0.00264 0.00265 0.47316 D181 -1.79941 0.00010 0.00000 0.01368 0.01370 -1.78570 D182 1.85156 0.00006 0.00000 0.00230 0.00231 1.85386 D183 -0.00065 0.00000 0.00000 0.00044 0.00044 -0.00021 D184 0.47065 -0.00014 0.00000 0.00350 0.00352 0.47417 D185 0.47472 -0.00009 0.00000 0.00570 0.00573 0.48044 D186 0.94189 -0.00011 0.00000 0.00606 0.00607 0.94796 D187 -1.32803 -0.00004 0.00000 0.01710 0.01713 -1.31090 D188 2.32293 -0.00008 0.00000 0.00572 0.00573 2.32867 D189 -0.47698 0.00010 0.00000 -0.00496 -0.00497 -0.48195 D190 -0.00567 -0.00004 0.00000 -0.00189 -0.00190 -0.00757 D191 -0.00160 0.00000 0.00000 0.00031 0.00031 -0.00130 D192 0.46557 -0.00001 0.00000 0.00066 0.00066 0.46622 D193 -1.80435 0.00005 0.00000 0.01170 0.01171 -1.79264 D194 1.84661 0.00001 0.00000 0.00032 0.00032 1.84693 D195 -0.94254 0.00011 0.00000 -0.00591 -0.00592 -0.94846 D196 -0.47123 -0.00003 0.00000 -0.00284 -0.00285 -0.47408 D197 -0.46717 0.00001 0.00000 -0.00064 -0.00064 -0.46781 D198 0.00001 0.00000 0.00000 -0.00029 -0.00029 -0.00029 D199 -2.26991 0.00007 0.00000 0.01075 0.01076 -2.25915 D200 1.38105 0.00002 0.00000 -0.00063 -0.00063 1.38041 D201 1.32408 0.00005 0.00000 -0.01398 -0.01401 1.31007 D202 1.79539 -0.00009 0.00000 -0.01092 -0.01094 1.78445 D203 1.79946 -0.00004 0.00000 -0.00872 -0.00873 1.79073 D204 2.26663 -0.00006 0.00000 -0.00836 -0.00838 2.25825 D205 -0.00329 0.00001 0.00000 0.00268 0.00268 -0.00062 D206 -2.63551 -0.00003 0.00000 -0.00870 -0.00872 -2.64424 D207 -2.32305 0.00008 0.00000 -0.00608 -0.00609 -2.32914 D208 -1.85174 -0.00006 0.00000 -0.00301 -0.00302 -1.85476 D209 -1.84768 -0.00001 0.00000 -0.00081 -0.00081 -1.84848 D210 -1.38050 -0.00003 0.00000 -0.00046 -0.00046 -1.38096 D211 2.63276 0.00004 0.00000 0.01058 0.01060 2.64336 D212 0.00054 0.00000 0.00000 -0.00080 -0.00080 -0.00026 D213 -0.27581 0.00003 0.00000 0.00112 0.00112 -0.27470 D214 -1.82520 -0.00008 0.00000 0.00066 0.00067 -1.82453 D215 1.30742 0.00014 0.00000 0.01549 0.01548 1.32289 D216 -0.79547 0.00004 0.00000 -0.00148 -0.00149 -0.79696 D217 -2.34486 -0.00006 0.00000 -0.00194 -0.00193 -2.34679 D218 0.78776 0.00015 0.00000 0.01289 0.01287 0.80063 D219 0.02569 0.00001 0.00000 0.00206 0.00206 0.02775 D220 -1.52370 -0.00009 0.00000 0.00160 0.00162 -1.52208 D221 1.60892 0.00012 0.00000 0.01643 0.01642 1.62534 D222 1.55915 0.00003 0.00000 0.00206 0.00206 1.56121 D223 0.00977 -0.00007 0.00000 0.00160 0.00161 0.01137 D224 -3.14080 0.00014 0.00000 0.01643 0.01641 -3.12439 D225 -2.05357 0.00004 0.00000 0.00956 0.00956 -2.04401 D226 2.68022 -0.00007 0.00000 0.00910 0.00911 2.68934 D227 -0.47034 0.00015 0.00000 0.02393 0.02392 -0.44642 D228 0.27484 -0.00003 0.00000 -0.00150 -0.00150 0.27335 D229 1.82478 0.00008 0.00000 -0.00023 -0.00024 1.82454 D230 -1.30844 -0.00014 0.00000 -0.01424 -0.01423 -1.32266 D231 0.79635 -0.00005 0.00000 0.00006 0.00006 0.79641 D232 2.34628 0.00005 0.00000 0.00132 0.00132 2.34760 D233 -0.78693 -0.00016 0.00000 -0.01268 -0.01267 -0.79960 D234 -0.02563 -0.00001 0.00000 -0.00255 -0.00255 -0.02818 D235 1.52430 0.00009 0.00000 -0.00128 -0.00129 1.52301 D236 -1.60891 -0.00012 0.00000 -0.01528 -0.01528 -1.62419 D237 -1.56061 -0.00003 0.00000 -0.00152 -0.00152 -1.56213 D238 -0.01068 0.00008 0.00000 -0.00025 -0.00025 -0.01093 D239 3.13929 -0.00014 0.00000 -0.01426 -0.01425 3.12505 D240 2.05541 -0.00004 0.00000 -0.01191 -0.01192 2.04349 D241 -2.67784 0.00007 0.00000 -0.01065 -0.01066 -2.68850 D242 0.47213 -0.00015 0.00000 -0.02465 -0.02465 0.44748 D243 0.15444 0.00006 0.00000 -0.00002 -0.00001 0.15443 D244 1.08396 0.00014 0.00000 -0.00437 -0.00438 1.07958 D245 -2.05056 -0.00003 0.00000 -0.01606 -0.01607 -2.06662 D246 -0.94598 0.00004 0.00000 0.00263 0.00264 -0.94334 D247 -0.01646 0.00012 0.00000 -0.00172 -0.00173 -0.01819 D248 3.13221 -0.00005 0.00000 -0.01341 -0.01341 3.11880 D249 -0.15623 -0.00005 0.00000 0.00079 0.00079 -0.15543 D250 -1.08414 -0.00014 0.00000 0.00369 0.00369 -1.08044 D251 2.05084 0.00003 0.00000 0.01473 0.01474 2.06558 D252 0.94471 -0.00004 0.00000 -0.00167 -0.00167 0.94304 D253 0.01680 -0.00013 0.00000 0.00122 0.00123 0.01802 D254 -3.13141 0.00004 0.00000 0.01227 0.01227 -3.11914 Item Value Threshold Converged? Maximum Force 0.001685 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.032553 0.001800 NO RMS Displacement 0.005273 0.001200 NO Predicted change in Energy=-1.102464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303033 0.695189 -0.666756 2 1 0 -2.904351 1.249226 -1.401280 3 6 0 -1.366339 1.351580 0.131325 4 1 0 -1.208816 2.438151 0.028590 5 6 0 -1.364574 -1.352115 0.132841 6 6 0 -2.301996 -0.697858 -0.665993 7 1 0 -1.205817 -2.438577 0.031543 8 1 0 -2.902442 -1.253644 -1.399933 9 6 0 -0.963711 0.760097 1.438068 10 1 0 -1.688141 1.132220 2.215110 11 1 0 0.046974 1.146313 1.742262 12 6 0 -0.962549 -0.758686 1.438803 13 1 0 -1.685587 -1.131296 2.216890 14 1 0 0.048851 -1.143276 1.742521 15 6 0 0.287697 -0.704906 -1.094972 16 6 0 0.287275 0.704532 -1.095283 17 1 0 -0.075570 -1.349805 -1.898612 18 1 0 -0.075955 1.348722 -1.899591 19 8 0 2.073501 0.000682 0.277379 20 6 0 1.421898 -1.136899 -0.235419 21 6 0 1.420983 1.137630 -0.235632 22 8 0 1.885711 -2.214517 0.097389 23 8 0 1.883765 2.215643 0.097319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099121 0.000000 3 C 1.394697 2.173669 0.000000 4 H 2.172265 2.516528 1.102725 0.000000 5 C 2.389877 3.389899 2.703696 3.794897 0.000000 6 C 1.393048 2.166706 2.389847 3.392940 1.394614 7 H 3.392933 4.305565 3.794867 4.876730 1.102663 8 H 2.166746 2.502871 3.389919 4.305623 2.173506 9 C 2.495653 3.473792 1.489812 2.205124 2.515104 10 H 2.978966 3.817216 2.119867 2.591540 3.257677 11 H 3.395499 4.313093 2.152837 2.486468 3.290113 12 C 2.888603 3.983514 2.515108 3.502729 1.489738 13 H 3.468818 4.499270 3.258247 4.213896 2.120158 14 H 3.836134 4.932439 3.289836 4.164841 2.152313 15 C 2.975823 3.755214 2.910117 3.657971 2.157871 16 C 2.625533 3.252201 2.158166 2.550846 2.909758 17 H 3.265128 3.873539 3.617211 4.398518 2.405897 18 H 2.628092 2.873681 2.406183 2.487591 3.617435 19 O 4.530759 5.399608 3.698480 4.095943 3.697474 20 C 4.173454 5.076344 3.755170 4.446498 2.818929 21 C 3.774906 4.481038 2.819503 2.945676 3.754189 22 O 5.157120 6.098215 4.826389 5.588215 3.362937 23 O 4.519389 5.109386 3.363174 3.101337 4.825129 6 7 8 9 10 6 C 0.000000 7 H 2.172158 0.000000 8 H 1.099136 2.516292 0.000000 9 C 2.888549 3.502634 3.983476 0.000000 10 H 3.467961 4.213216 4.498378 1.125641 0.000000 11 H 3.836446 4.165031 4.932771 1.123913 1.798445 12 C 2.495593 2.204902 3.473700 1.518783 2.169023 13 H 2.979739 2.591313 3.817998 2.169109 2.263518 14 H 3.394969 2.485848 4.312461 2.177338 2.901441 15 C 2.624992 2.550536 3.251323 3.182538 4.270318 16 C 2.975788 3.657621 3.755204 2.825938 3.878645 17 H 2.627043 2.487646 2.872130 4.046470 5.067893 18 H 3.265810 4.398807 3.874403 3.503506 4.424565 19 O 4.530219 4.094428 5.398769 3.338947 4.380083 20 C 3.774327 2.944575 4.479915 3.477109 4.563588 21 C 4.173104 4.445303 5.076001 2.937783 3.958891 22 O 4.518838 3.100335 5.107999 4.331853 5.334586 23 O 5.156717 5.586735 6.097991 3.467614 4.291545 11 12 13 14 15 11 H 0.000000 12 C 2.177210 0.000000 13 H 2.900783 1.125629 0.000000 14 H 2.289590 1.123869 1.798178 0.000000 15 C 3.396301 2.825955 3.878671 2.881073 0.000000 16 C 2.881767 3.181927 4.270005 3.394756 1.409438 17 H 4.416061 3.503497 4.424620 3.649107 1.092564 18 H 3.649544 4.046244 5.068216 4.414817 2.235407 19 O 2.750485 3.338134 4.378792 2.748543 2.360147 20 C 3.318840 2.937967 3.958575 2.407809 1.487233 21 C 2.408328 3.475769 4.562199 3.316379 2.327605 22 O 4.169142 3.468633 4.291832 2.688507 2.500859 23 O 2.687584 4.329863 5.332434 4.166046 3.535336 16 17 18 19 20 16 C 0.000000 17 H 2.235463 0.000000 18 H 1.092624 2.698527 0.000000 19 O 2.360128 3.343241 3.343137 0.000000 20 C 2.327575 2.248100 3.345347 1.407707 0.000000 21 C 1.487235 3.345521 2.248142 1.407697 2.274530 22 O 3.535295 2.928886 4.531306 2.230420 1.219485 23 O 2.500907 4.531574 2.929113 2.230353 3.400526 21 22 23 21 C 0.000000 22 O 3.400554 0.000000 23 O 1.219482 4.430161 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304959 0.695020 -0.661587 2 1 0 -2.908081 1.248981 -1.394688 3 6 0 -1.366348 1.351503 0.134163 4 1 0 -1.209112 2.438071 0.030963 5 6 0 -1.364488 -1.352192 0.135880 6 6 0 -2.303873 -0.698027 -0.660721 7 1 0 -1.205941 -2.438656 0.034278 8 1 0 -2.906084 -1.253888 -1.393155 9 6 0 -0.960522 0.760132 1.439968 10 1 0 -1.683072 1.132290 2.218741 11 1 0 0.050887 1.146406 1.741673 12 6 0 -0.959306 -0.758650 1.440815 13 1 0 -1.680437 -1.131225 2.220687 14 1 0 0.052842 -1.143184 1.742100 15 6 0 0.284770 -0.705021 -1.095998 16 6 0 0.284299 0.704417 -1.096415 17 1 0 -0.080430 -1.349993 -1.898704 18 1 0 -0.080908 1.348534 -1.899886 19 8 0 2.073883 0.000731 0.271950 20 6 0 1.421073 -1.136911 -0.239175 21 6 0 1.420080 1.137619 -0.239558 22 8 0 1.885730 -2.214488 0.092586 23 8 0 1.883635 2.215672 0.092185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239311 0.8840373 0.6780395 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 471.0881719042 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=895364. SCF Done: E(RAM1) = -0.503447956249E-01 A.U. after 19 cycles Convg = 0.4861D-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 -0.001230398 0.001131571 -0.001223702 2 1 -0.000508817 0.000532459 0.000216579 3 6 0.002066324 0.001840743 0.000518302 4 1 -0.000154237 -0.000074325 0.000043085 5 6 0.002049886 -0.001864824 0.000549972 6 6 -0.001339488 -0.001109175 -0.001267234 7 1 -0.000148786 0.000020112 0.000027413 8 1 -0.000515103 -0.000519413 0.000214878 9 6 -0.000065443 0.001921614 0.000243663 10 1 -0.000402091 0.000052810 0.000104446 11 1 0.000238721 0.000119612 0.000198335 12 6 -0.000012397 -0.001925811 0.000279401 13 1 -0.000433922 -0.000044385 0.000077906 14 1 0.000293580 -0.000095562 0.000242621 15 6 -0.002087694 -0.003289038 0.000622146 16 6 -0.002118379 0.003328140 0.000565148 17 1 0.000904894 0.000197235 -0.000851982 18 1 0.000898518 -0.000209730 -0.000800336 19 8 0.000880842 -0.000021207 0.000816717 20 6 -0.000017976 -0.000759780 -0.001114698 21 6 -0.000043127 0.000752575 -0.001116000 22 8 0.000872542 -0.002846664 0.000832250 23 8 0.000872550 0.002863045 0.000821089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003328140 RMS 0.001161116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003652757 RMS 0.000411911 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02910 0.00436 0.00748 0.00782 0.00916 Eigenvalues --- 0.01442 0.01491 0.01565 0.01876 0.02212 Eigenvalues --- 0.02278 0.02541 0.02858 0.02938 0.03052 Eigenvalues --- 0.03124 0.03267 0.03445 0.03604 0.03650 Eigenvalues --- 0.04074 0.04401 0.04439 0.04972 0.05071 Eigenvalues --- 0.05219 0.05662 0.05697 0.05968 0.06159 Eigenvalues --- 0.06795 0.07061 0.07373 0.07401 0.08987 Eigenvalues --- 0.09125 0.10800 0.11636 0.11829 0.13079 Eigenvalues --- 0.13745 0.14778 0.16839 0.19971 0.21374 Eigenvalues --- 0.23063 0.24122 0.24699 0.25639 0.26024 Eigenvalues --- 0.26963 0.28618 0.29532 0.30915 0.30925 Eigenvalues --- 0.32078 0.33477 0.33725 0.33741 0.36847 Eigenvalues --- 0.44841 0.76738 0.77853 Eigenvectors required to have negative eigenvalues: R15 R8 R21 R11 R17 1 0.31696 0.30279 0.21532 0.20236 0.17768 R10 R31 R25 R16 R9 1 0.16975 0.16234 0.15691 0.14103 0.12879 RFO step: Lambda0=7.682278926D-05 Lambda=-2.20829182D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00302721 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07704 0.00040 0.00000 0.00093 0.00093 2.07797 R2 2.63559 0.00150 0.00000 -0.00067 -0.00069 2.63491 R3 2.63248 0.00275 0.00000 0.00865 0.00866 2.64114 R4 4.96154 0.00031 0.00000 0.01721 0.01720 4.97874 R5 4.96637 0.00034 0.00000 0.02732 0.02732 4.99369 R6 2.08385 -0.00016 0.00000 -0.00084 -0.00085 2.08300 R7 2.81534 0.00038 0.00000 0.00011 0.00010 2.81544 R8 4.07834 -0.00030 0.00000 0.02499 0.02499 4.10333 R9 4.54703 0.00007 0.00000 0.03159 0.03161 4.57863 R10 5.32809 0.00001 0.00000 0.01701 0.01700 5.34509 R11 4.82040 -0.00005 0.00000 0.01765 0.01766 4.83806 R12 2.63544 0.00154 0.00000 -0.00052 -0.00054 2.63490 R13 2.08373 -0.00013 0.00000 -0.00074 -0.00075 2.08298 R14 2.81520 0.00040 0.00000 0.00020 0.00019 2.81539 R15 4.07778 -0.00029 0.00000 0.02469 0.02469 4.10248 R16 4.54649 0.00008 0.00000 0.03116 0.03118 4.57766 R17 5.32700 0.00002 0.00000 0.01699 0.01699 5.34399 R18 2.07707 0.00040 0.00000 0.00091 0.00091 2.07798 R19 4.96052 0.00033 0.00000 0.01766 0.01766 4.97817 R20 4.96439 0.00036 0.00000 0.02737 0.02737 4.99176 R21 4.81981 -0.00002 0.00000 0.01761 0.01762 4.83743 R22 2.12715 0.00035 0.00000 0.00103 0.00103 2.12818 R23 2.12389 0.00066 0.00000 0.00021 0.00021 2.12409 R24 2.87008 0.00289 0.00000 0.00788 0.00788 2.87796 R25 5.34025 0.00007 0.00000 0.01740 0.01741 5.35766 R26 5.19766 0.00045 0.00000 0.01410 0.01411 5.21177 R27 4.55108 -0.00017 0.00000 0.01339 0.01339 4.56447 R28 5.07880 0.00068 0.00000 0.00591 0.00590 5.08470 R29 2.12713 0.00035 0.00000 0.00098 0.00098 2.12811 R30 2.12381 0.00069 0.00000 0.00024 0.00024 2.12405 R31 5.34028 0.00008 0.00000 0.01770 0.01771 5.35799 R32 5.19399 0.00043 0.00000 0.01527 0.01527 5.20927 R33 4.55010 -0.00017 0.00000 0.01416 0.01416 4.56426 R34 5.08054 0.00068 0.00000 0.00594 0.00594 5.08648 R35 2.66345 0.00365 0.00000 0.00130 0.00129 2.66474 R36 2.06465 0.00023 0.00000 0.00017 0.00016 2.06481 R37 2.81046 0.00084 0.00000 0.00214 0.00214 2.81260 R38 2.06476 0.00020 0.00000 0.00009 0.00008 2.06484 R39 2.81047 0.00083 0.00000 0.00207 0.00207 2.81254 R40 2.66018 0.00204 0.00000 0.00388 0.00387 2.66405 R41 2.66016 0.00205 0.00000 0.00387 0.00387 2.66403 R42 2.30449 0.00227 0.00000 0.00219 0.00219 2.30668 R43 2.30449 0.00228 0.00000 0.00218 0.00218 2.30667 A1 2.10901 -0.00006 0.00000 -0.00225 -0.00228 2.10674 A2 2.10000 0.00010 0.00000 0.00182 0.00181 2.10181 A3 2.01405 0.00011 0.00000 0.00310 0.00310 2.01715 A4 1.59557 0.00009 0.00000 0.00488 0.00489 1.60046 A5 2.05988 -0.00002 0.00000 0.00168 0.00169 2.06157 A6 1.57371 0.00010 0.00000 -0.00063 -0.00063 1.57308 A7 1.82172 0.00010 0.00000 -0.00256 -0.00255 1.81917 A8 2.10176 -0.00009 0.00000 0.00071 0.00070 2.10246 A9 2.09043 -0.00013 0.00000 -0.00109 -0.00110 2.08933 A10 2.15767 0.00006 0.00000 -0.00289 -0.00290 2.15477 A11 2.02007 0.00019 0.00000 0.00278 0.00278 2.02285 A12 1.41611 0.00011 0.00000 -0.00076 -0.00077 1.41534 A13 1.49214 0.00011 0.00000 -0.00156 -0.00156 1.49059 A14 2.20796 0.00009 0.00000 -0.00527 -0.00525 2.20271 A15 1.38662 -0.00001 0.00000 -0.00044 -0.00044 1.38618 A16 0.87617 0.00020 0.00000 -0.00411 -0.00410 0.87207 A17 2.10179 -0.00008 0.00000 0.00073 0.00072 2.10251 A18 2.09054 -0.00014 0.00000 -0.00123 -0.00124 2.08930 A19 2.15770 0.00005 0.00000 -0.00262 -0.00262 2.15509 A20 2.01992 0.00019 0.00000 0.00266 0.00266 2.02258 A21 1.41642 0.00010 0.00000 -0.00060 -0.00061 1.41582 A22 1.49162 0.00011 0.00000 -0.00145 -0.00145 1.49017 A23 2.20836 0.00009 0.00000 -0.00495 -0.00493 2.20342 A24 1.38712 -0.00002 0.00000 -0.00026 -0.00026 1.38686 A25 0.87632 0.00020 0.00000 -0.00396 -0.00395 0.87238 A26 2.06002 -0.00003 0.00000 0.00147 0.00148 2.06150 A27 2.10004 0.00010 0.00000 0.00180 0.00179 2.10183 A28 1.57413 0.00009 0.00000 -0.00087 -0.00087 1.57325 A29 1.82197 0.00010 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0.00429 0.00429 -2.42293 D126 -0.09065 0.00010 0.00000 0.00479 0.00480 -0.08585 D127 1.98845 0.00004 0.00000 0.00287 0.00287 1.99132 D128 -2.80196 -0.00004 0.00000 -0.00072 -0.00072 -2.80268 D129 -1.67331 0.00005 0.00000 -0.00202 -0.00202 -1.67533 D130 1.92856 0.00001 0.00000 -0.00119 -0.00119 1.92737 D131 -2.01805 0.00005 0.00000 -0.00068 -0.00069 -2.01874 D132 0.06105 -0.00001 0.00000 -0.00261 -0.00261 0.05843 D133 1.55320 -0.00004 0.00000 0.00031 0.00031 1.55352 D134 2.68185 0.00005 0.00000 -0.00099 -0.00098 2.68087 D135 0.00053 0.00000 0.00000 -0.00016 -0.00016 0.00038 D136 2.33711 0.00005 0.00000 0.00035 0.00035 2.33746 D137 -1.86698 -0.00001 0.00000 -0.00158 -0.00158 -1.86856 D138 -0.93629 0.00015 0.00000 -0.00200 -0.00201 -0.93830 D139 -0.32080 -0.00003 0.00000 -0.00349 -0.00350 -0.32429 D140 -3.01398 -0.00023 0.00000 -0.00096 -0.00096 -3.01494 D141 -2.39848 -0.00040 0.00000 -0.00245 -0.00245 -2.40093 D142 0.46764 0.00004 0.00000 -0.00026 -0.00026 0.46739 D143 0.07279 0.00000 0.00000 -0.00309 -0.00310 0.06969 D144 1.30089 0.00046 0.00000 0.00053 0.00053 1.30142 D145 0.73802 0.00004 0.00000 0.00137 0.00137 0.73939 D146 0.36136 -0.00035 0.00000 0.00066 0.00066 0.36202 D147 -0.89401 0.00031 0.00000 -0.00165 -0.00165 -0.89566 D148 -1.45687 -0.00011 0.00000 -0.00082 -0.00082 -1.45769 D149 -1.83354 -0.00050 0.00000 -0.00152 -0.00152 -1.83506 D150 -2.95678 0.00035 0.00000 0.00001 0.00001 -2.95677 D151 2.76354 -0.00007 0.00000 0.00084 0.00084 2.76439 D152 2.38687 -0.00046 0.00000 0.00014 0.00014 2.38702 D153 0.60097 0.00043 0.00000 -0.00234 -0.00234 0.59863 D154 0.03811 0.00000 0.00000 -0.00151 -0.00151 0.03660 D155 -0.33856 -0.00039 0.00000 -0.00222 -0.00221 -0.34077 D156 -1.55293 0.00006 0.00000 -0.00049 -0.00049 -1.55343 D157 -2.68172 -0.00005 0.00000 0.00073 0.00073 -2.68099 D158 0.00053 0.00000 0.00000 -0.00016 -0.00016 0.00038 D159 -2.33589 -0.00005 0.00000 -0.00024 -0.00023 -2.33613 D160 1.86811 0.00002 0.00000 0.00126 0.00126 1.86937 D161 0.87689 -0.00001 0.00000 -0.00642 -0.00643 0.87046 D162 -0.25190 -0.00011 0.00000 -0.00520 -0.00520 -0.25710 D163 2.43036 -0.00006 0.00000 -0.00609 -0.00609 2.42426 D164 0.09393 -0.00012 0.00000 -0.00617 -0.00617 0.08776 D165 -1.98526 -0.00005 0.00000 -0.00467 -0.00468 -1.98993 D166 2.80203 0.00005 0.00000 0.00049 0.00049 2.80252 D167 1.67325 -0.00005 0.00000 0.00172 0.00172 1.67496 D168 -1.92769 0.00000 0.00000 0.00082 0.00083 -1.92686 D169 2.01907 -0.00006 0.00000 0.00075 0.00075 2.01982 D170 -0.06011 0.00001 0.00000 0.00224 0.00224 -0.05787 D171 0.93637 -0.00016 0.00000 0.00187 0.00187 0.93824 D172 0.32147 0.00004 0.00000 0.00322 0.00322 0.32469 D173 3.01337 0.00021 0.00000 0.00118 0.00118 3.01456 D174 2.39848 0.00041 0.00000 0.00253 0.00253 2.40101 D175 -0.46732 -0.00004 0.00000 0.00007 0.00007 -0.46725 D176 -0.07170 0.00001 0.00000 0.00266 0.00267 -0.06904 D177 -0.47501 -0.00028 0.00000 0.00226 0.00225 -0.47276 D178 -0.00064 0.00000 0.00000 0.00008 0.00008 -0.00055 D179 0.00564 -0.00001 0.00000 -0.00050 -0.00050 0.00514 D180 0.47316 -0.00001 0.00000 -0.00162 -0.00162 0.47154 D181 -1.78570 -0.00023 0.00000 -0.00583 -0.00582 -1.79153 D182 1.85386 -0.00012 0.00000 -0.00236 -0.00236 1.85150 D183 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D184 0.47417 0.00029 0.00000 -0.00217 -0.00216 0.47201 D185 0.48044 0.00027 0.00000 -0.00275 -0.00274 0.47770 D186 0.94796 0.00028 0.00000 -0.00387 -0.00386 0.94411 D187 -1.31090 0.00006 0.00000 -0.00808 -0.00806 -1.31896 D188 2.32867 0.00017 0.00000 -0.00461 -0.00460 2.32406 D189 -0.48195 -0.00027 0.00000 0.00288 0.00287 -0.47908 D190 -0.00757 0.00002 0.00000 0.00070 0.00070 -0.00687 D191 -0.00130 0.00000 0.00000 0.00012 0.00012 -0.00118 D192 0.46622 0.00001 0.00000 -0.00100 -0.00099 0.46523 D193 -1.79264 -0.00021 0.00000 -0.00520 -0.00520 -1.79784 D194 1.84693 -0.00010 0.00000 -0.00174 -0.00174 1.84519 D195 -0.94846 -0.00028 0.00000 0.00396 0.00395 -0.94451 D196 -0.47408 0.00000 0.00000 0.00178 0.00178 -0.47230 D197 -0.46781 -0.00001 0.00000 0.00120 0.00120 -0.46661 D198 -0.00029 0.00000 0.00000 0.00008 0.00008 -0.00020 D199 -2.25915 -0.00022 0.00000 -0.00412 -0.00412 -2.26327 D200 1.38041 -0.00012 0.00000 -0.00066 -0.00066 1.37976 D201 1.31007 -0.00006 0.00000 0.00784 0.00783 1.31791 D202 1.78445 0.00023 0.00000 0.00567 0.00566 1.79011 D203 1.79073 0.00021 0.00000 0.00508 0.00508 1.79580 D204 2.25825 0.00022 0.00000 0.00397 0.00396 2.26221 D205 -0.00062 0.00000 0.00000 -0.00024 -0.00024 -0.00086 D206 -2.64424 0.00011 0.00000 0.00323 0.00322 -2.64102 D207 -2.32914 -0.00017 0.00000 0.00462 0.00461 -2.32453 D208 -1.85476 0.00012 0.00000 0.00244 0.00244 -1.85232 D209 -1.84848 0.00010 0.00000 0.00186 0.00186 -1.84663 D210 -1.38096 0.00011 0.00000 0.00074 0.00074 -1.38022 D211 2.64336 -0.00011 0.00000 -0.00347 -0.00346 2.63989 D212 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D213 -0.27470 -0.00007 0.00000 -0.00080 -0.00080 -0.27549 D214 -1.82453 0.00010 0.00000 -0.00158 -0.00157 -1.82610 D215 1.32289 -0.00013 0.00000 -0.00507 -0.00507 1.31782 D216 -0.79696 -0.00011 0.00000 0.00118 0.00117 -0.79579 D217 -2.34679 0.00006 0.00000 0.00039 0.00040 -2.34640 D218 0.80063 -0.00016 0.00000 -0.00310 -0.00311 0.79753 D219 0.02775 0.00000 0.00000 -0.00112 -0.00112 0.02664 D220 -1.52208 0.00017 0.00000 -0.00190 -0.00189 -1.52397 D221 1.62534 -0.00005 0.00000 -0.00539 -0.00539 1.61995 D222 1.56121 -0.00010 0.00000 -0.00105 -0.00105 1.56016 D223 0.01137 0.00007 0.00000 -0.00183 -0.00182 0.00955 D224 -3.12439 -0.00016 0.00000 -0.00532 -0.00532 -3.12971 D225 -2.04401 -0.00019 0.00000 -0.00429 -0.00429 -2.04830 D226 2.68934 -0.00002 0.00000 -0.00507 -0.00507 2.68427 D227 -0.44642 -0.00025 0.00000 -0.00856 -0.00857 -0.45499 D228 0.27335 0.00007 0.00000 0.00112 0.00112 0.27446 D229 1.82454 -0.00010 0.00000 0.00170 0.00169 1.82623 D230 -1.32266 0.00013 0.00000 0.00488 0.00488 -1.31778 D231 0.79641 0.00009 0.00000 -0.00097 -0.00096 0.79544 D232 2.34760 -0.00007 0.00000 -0.00039 -0.00039 2.34721 D233 -0.79960 0.00015 0.00000 0.00279 0.00280 -0.79681 D234 -0.02818 -0.00001 0.00000 0.00128 0.00128 -0.02690 D235 1.52301 -0.00017 0.00000 0.00186 0.00185 1.52487 D236 -1.62419 0.00005 0.00000 0.00505 0.00504 -1.61915 D237 -1.56213 0.00010 0.00000 0.00125 0.00125 -1.56087 D238 -0.01093 -0.00007 0.00000 0.00183 0.00182 -0.00911 D239 3.12505 0.00016 0.00000 0.00501 0.00502 3.13007 D240 2.04349 0.00019 0.00000 0.00451 0.00451 2.04801 D241 -2.68850 0.00003 0.00000 0.00509 0.00509 -2.68341 D242 0.44748 0.00025 0.00000 0.00827 0.00828 0.45576 D243 0.15443 -0.00005 0.00000 0.00029 0.00029 0.15472 D244 1.07958 -0.00023 0.00000 0.00344 0.00343 1.08301 D245 -2.06662 -0.00005 0.00000 0.00620 0.00620 -2.06042 D246 -0.94334 0.00006 0.00000 -0.00021 -0.00020 -0.94354 D247 -0.01819 -0.00012 0.00000 0.00294 0.00294 -0.01525 D248 3.11880 0.00006 0.00000 0.00570 0.00571 3.12450 D249 -0.15543 0.00005 0.00000 -0.00007 -0.00007 -0.15551 D250 -1.08044 0.00023 0.00000 -0.00335 -0.00334 -1.08379 D251 2.06558 0.00005 0.00000 -0.00586 -0.00586 2.05972 D252 0.94304 -0.00006 0.00000 0.00034 0.00033 0.94337 D253 0.01802 0.00012 0.00000 -0.00294 -0.00294 0.01508 D254 -3.11914 -0.00006 0.00000 -0.00546 -0.00546 -3.12460 Item Value Threshold Converged? Maximum Force 0.003653 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.019227 0.001800 NO RMS Displacement 0.003027 0.001200 NO Predicted change in Energy=-7.286634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305035 0.697433 -0.664451 2 1 0 -2.910512 1.253492 -1.394757 3 6 0 -1.370377 1.355638 0.133890 4 1 0 -1.211441 2.441315 0.028720 5 6 0 -1.368448 -1.356225 0.135244 6 6 0 -2.304149 -0.700197 -0.663660 7 1 0 -1.208309 -2.441858 0.031592 8 1 0 -2.908907 -1.257871 -1.393336 9 6 0 -0.965721 0.762090 1.439131 10 1 0 -1.692391 1.132415 2.215729 11 1 0 0.045271 1.147027 1.744328 12 6 0 -0.964745 -0.760863 1.439922 13 1 0 -1.690578 -1.131159 2.217263 14 1 0 0.046835 -1.144433 1.744791 15 6 0 0.293763 -0.705269 -1.100183 16 6 0 0.293255 0.704853 -1.100510 17 1 0 -0.065518 -1.348712 -1.906892 18 1 0 -0.065780 1.347750 -1.907788 19 8 0 2.077963 0.000795 0.274431 20 6 0 1.426379 -1.139603 -0.237766 21 6 0 1.425294 1.140439 -0.238026 22 8 0 1.886558 -2.218654 0.099665 23 8 0 1.884366 2.220008 0.099229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099614 0.000000 3 C 1.394334 2.172375 0.000000 4 H 2.171993 2.514766 1.102277 0.000000 5 C 2.394623 3.395509 2.711865 3.802277 0.000000 6 C 1.397631 2.172344 2.394676 3.397425 1.394330 7 H 3.397415 4.311331 3.802329 4.883174 1.102264 8 H 2.172360 2.511363 3.395574 4.311334 2.172381 9 C 2.494594 3.471975 1.489866 2.206680 2.519835 10 H 2.976571 3.812360 2.118389 2.593750 3.259860 11 H 3.395333 4.312985 2.154318 2.489542 3.294544 12 C 2.889877 3.984851 2.519887 3.508032 1.489838 13 H 3.467792 4.496831 3.259928 4.216855 2.118780 14 H 3.837735 4.934846 3.294518 4.169622 2.153724 15 C 2.985161 3.767081 2.922267 3.666204 2.170937 16 C 2.634637 3.263695 2.171391 2.560189 2.921709 17 H 3.278080 3.889439 3.630559 4.407270 2.422396 18 H 2.642548 2.892158 2.422909 2.501696 3.630758 19 O 4.536240 5.407432 3.707615 4.103254 3.706565 20 C 4.180935 5.086665 3.766458 4.455568 2.827918 21 C 3.780667 4.488877 2.828499 2.952254 3.765322 22 O 5.163031 6.107452 4.835738 5.596243 3.367509 23 O 4.522446 5.114391 3.367742 3.104508 4.834412 6 7 8 9 10 6 C 0.000000 7 H 2.172009 0.000000 8 H 1.099618 2.514811 0.000000 9 C 2.889879 3.507891 3.984856 0.000000 10 H 3.467505 4.216659 4.496523 1.126186 0.000000 11 H 3.838022 4.169535 4.935142 1.124022 1.800528 12 C 2.494542 2.206459 3.471906 1.522953 2.171599 13 H 2.976897 2.593776 3.812716 2.171474 2.263575 14 H 3.394865 2.488724 4.312437 2.180259 2.903572 15 C 2.634336 2.559859 3.263189 3.191796 4.279856 16 C 2.985215 3.665806 3.767210 2.835149 3.888835 17 H 2.641527 2.501731 2.890822 4.057304 5.079243 18 H 3.279060 4.407686 3.890667 3.514933 4.437975 19 O 4.535891 4.101842 5.406899 3.346656 4.389165 20 C 3.780384 2.951272 4.488211 3.485766 4.572574 21 C 4.180651 4.454369 5.086445 2.944987 3.967485 22 O 4.522212 3.103652 5.113573 4.337568 5.340062 23 O 5.162678 5.594837 6.107278 3.470425 4.296000 11 12 13 14 15 11 H 0.000000 12 C 2.180100 0.000000 13 H 2.902924 1.126149 0.000000 14 H 2.291461 1.123996 1.800559 0.000000 15 C 3.403526 2.835325 3.889016 2.889241 0.000000 16 C 2.889657 3.191345 4.279504 3.402399 1.410122 17 H 4.424069 3.515016 4.438108 3.659117 1.092648 18 H 3.659313 4.057283 5.079469 4.423233 2.235260 19 O 2.757949 3.346127 4.388373 2.756625 2.360394 20 C 3.326384 2.945430 3.967702 2.415304 1.488365 21 C 2.415416 3.484644 4.571351 3.324507 2.330304 22 O 4.174094 3.471509 4.296833 2.691648 2.503390 23 O 2.690708 4.335952 5.338221 4.171793 3.539188 16 17 18 19 20 16 C 0.000000 17 H 2.235195 0.000000 18 H 1.092667 2.696462 0.000000 19 O 2.360370 3.342730 3.342455 0.000000 20 C 2.330304 2.248436 3.347005 1.409757 0.000000 21 C 1.488330 3.347163 2.248196 1.409744 2.280042 22 O 3.539199 2.931496 4.534394 2.234532 1.220645 23 O 2.503338 4.534570 2.931215 2.234520 3.407389 21 22 23 21 C 0.000000 22 O 3.407389 0.000000 23 O 1.220638 4.438662 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306185 0.697418 -0.664079 2 1 0 -2.911864 1.253488 -1.394209 3 6 0 -1.371288 1.355606 0.133996 4 1 0 -1.212366 2.441280 0.028783 5 6 0 -1.369398 -1.356258 0.135337 6 6 0 -2.305319 -0.700213 -0.663294 7 1 0 -1.209305 -2.441893 0.031635 8 1 0 -2.910295 -1.257875 -1.392798 9 6 0 -0.966263 0.762046 1.439117 10 1 0 -1.692705 1.132378 2.215926 11 1 0 0.044821 1.146966 1.744024 12 6 0 -0.965310 -0.760907 1.439901 13 1 0 -1.690924 -1.131196 2.217450 14 1 0 0.046353 -1.144494 1.744477 15 6 0 0.292467 -0.705322 -1.100566 16 6 0 0.291979 0.704801 -1.100887 17 1 0 -0.067056 -1.348755 -1.907174 18 1 0 -0.067279 1.347706 -1.908059 19 8 0 2.077073 0.000711 0.273537 20 6 0 1.425325 -1.139676 -0.238477 21 6 0 1.424273 1.140366 -0.238727 22 8 0 1.885585 -2.218735 0.098816 23 8 0 1.883458 2.219927 0.098400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192490 0.8812578 0.6756028 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5514560150 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=895364. SCF Done: E(RAM1) = -0.504166798917E-01 A.U. after 13 cycles Convg = 0.7763D-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 0.000311338 -0.000433792 0.000060645 2 1 -0.000067484 -0.000162492 0.000097822 3 6 -0.000523367 -0.000286323 0.000100019 4 1 0.000004983 -0.000031341 0.000085619 5 6 -0.000628212 0.000228943 0.000146828 6 6 0.000307816 0.000455823 0.000029049 7 1 0.000007526 0.000012978 0.000061394 8 1 -0.000067877 0.000165428 0.000098874 9 6 0.000017352 -0.000463711 -0.000151628 10 1 0.000016407 -0.000112430 -0.000061362 11 1 -0.000023232 0.000006325 0.000039006 12 6 0.000074905 0.000496808 -0.000181296 13 1 0.000000843 0.000086070 -0.000084119 14 1 0.000004828 0.000022333 0.000101775 15 6 0.000317980 0.000450646 -0.000079926 16 6 0.000323970 -0.000417899 -0.000114747 17 1 0.000058957 0.000115049 0.000001492 18 1 0.000017154 -0.000131796 0.000024678 19 8 -0.000016128 -0.000015428 0.000001788 20 6 -0.000033844 0.000035283 -0.000015831 21 6 -0.000026433 -0.000041887 -0.000028476 22 8 -0.000045829 0.000325019 -0.000071482 23 8 -0.000031654 -0.000303604 -0.000060122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628212 RMS 0.000206539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000758974 RMS 0.000073990 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03298 0.00356 0.00742 0.00774 0.00836 Eigenvalues --- 0.01395 0.01493 0.01565 0.01875 0.02208 Eigenvalues --- 0.02280 0.02544 0.02861 0.02935 0.03053 Eigenvalues --- 0.03121 0.03264 0.03440 0.03601 0.03636 Eigenvalues --- 0.04077 0.04408 0.04422 0.04973 0.05062 Eigenvalues --- 0.05221 0.05660 0.05698 0.05963 0.06152 Eigenvalues --- 0.06793 0.07057 0.07358 0.07402 0.08994 Eigenvalues --- 0.09134 0.10823 0.11646 0.11833 0.13077 Eigenvalues --- 0.13762 0.14818 0.16861 0.20010 0.21372 Eigenvalues --- 0.23102 0.24164 0.24747 0.25681 0.26077 Eigenvalues --- 0.26983 0.28681 0.29632 0.30915 0.30928 Eigenvalues --- 0.32246 0.33510 0.33726 0.33753 0.37044 Eigenvalues --- 0.45990 0.76822 0.78218 Eigenvectors required to have negative eigenvalues: R15 R8 R21 R11 R17 1 0.32270 0.30764 0.21846 0.20459 0.18432 R10 R31 R16 R25 R9 1 0.17554 0.16468 0.16241 0.15889 0.14985 RFO step: Lambda0=3.299234408D-06 Lambda=-8.03313023D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061038 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07797 -0.00011 0.00000 -0.00033 -0.00033 2.07764 R2 2.63491 -0.00026 0.00000 0.00033 0.00033 2.63524 R3 2.64114 -0.00076 0.00000 -0.00284 -0.00284 2.63830 R4 4.97874 -0.00002 0.00000 0.00012 0.00012 4.97886 R5 4.99369 0.00002 0.00000 0.00422 0.00422 4.99792 R6 2.08300 0.00000 0.00000 -0.00004 -0.00004 2.08296 R7 2.81544 -0.00014 0.00000 -0.00049 -0.00049 2.81495 R8 4.10333 0.00008 0.00000 -0.00322 -0.00322 4.10011 R9 4.57863 0.00005 0.00000 0.00185 0.00185 4.58048 R10 5.34509 0.00005 0.00000 -0.00125 -0.00125 5.34384 R11 4.83806 0.00002 0.00000 -0.00250 -0.00250 4.83556 R12 2.63490 -0.00026 0.00000 0.00033 0.00033 2.63523 R13 2.08298 0.00001 0.00000 0.00001 0.00001 2.08298 R14 2.81539 -0.00013 0.00000 -0.00039 -0.00039 2.81499 R15 4.10248 0.00009 0.00000 -0.00169 -0.00169 4.10079 R16 4.57766 0.00007 0.00000 0.00293 0.00293 4.58059 R17 5.34399 0.00006 0.00000 -0.00019 -0.00019 5.34380 R18 2.07798 -0.00011 0.00000 -0.00033 -0.00033 2.07765 R19 4.97817 -0.00001 0.00000 0.00071 0.00070 4.97888 R20 4.99176 0.00002 0.00000 0.00465 0.00465 4.99642 R21 4.83743 0.00004 0.00000 -0.00120 -0.00120 4.83623 R22 2.12818 -0.00009 0.00000 -0.00034 -0.00034 2.12784 R23 2.12409 -0.00001 0.00000 -0.00006 -0.00006 2.12403 R24 2.87796 -0.00067 0.00000 -0.00196 -0.00196 2.87601 R25 5.35766 -0.00003 0.00000 -0.00150 -0.00150 5.35615 R26 5.21177 -0.00006 0.00000 0.00164 0.00164 5.21341 R27 4.56447 0.00003 0.00000 0.00142 0.00142 4.56590 R28 5.08470 -0.00004 0.00000 0.00125 0.00125 5.08595 R29 2.12811 -0.00009 0.00000 -0.00032 -0.00032 2.12779 R30 2.12405 0.00000 0.00000 -0.00001 -0.00001 2.12404 R31 5.35799 -0.00003 0.00000 -0.00100 -0.00100 5.35699 R32 5.20927 -0.00006 0.00000 0.00202 0.00202 5.21129 R33 4.56426 0.00003 0.00000 0.00178 0.00178 4.56604 R34 5.08648 -0.00004 0.00000 0.00127 0.00127 5.08775 R35 2.66474 -0.00059 0.00000 0.00014 0.00014 2.66489 R36 2.06481 -0.00010 0.00000 -0.00006 -0.00006 2.06474 R37 2.81260 -0.00011 0.00000 -0.00022 -0.00022 2.81238 R38 2.06484 -0.00011 0.00000 -0.00008 -0.00007 2.06477 R39 2.81254 -0.00011 0.00000 -0.00012 -0.00012 2.81242 R40 2.66405 -0.00021 0.00000 -0.00021 -0.00021 2.66384 R41 2.66403 -0.00021 0.00000 -0.00023 -0.00023 2.66380 R42 2.30668 -0.00024 0.00000 -0.00018 -0.00018 2.30650 R43 2.30667 -0.00022 0.00000 -0.00016 -0.00016 2.30652 A1 2.10674 0.00004 0.00000 0.00033 0.00033 2.10707 A2 2.10181 -0.00006 0.00000 0.00004 0.00004 2.10185 A3 2.01715 0.00002 0.00000 0.00156 0.00156 2.01872 A4 1.60046 0.00004 0.00000 0.00173 0.00173 1.60219 A5 2.06157 0.00003 0.00000 -0.00021 -0.00021 2.06136 A6 1.57308 0.00002 0.00000 0.00048 0.00048 1.57356 A7 1.81917 -0.00001 0.00000 -0.00018 -0.00018 1.81899 A8 2.10246 0.00003 0.00000 -0.00025 -0.00025 2.10222 A9 2.08933 0.00001 0.00000 -0.00040 -0.00040 2.08893 A10 2.15477 0.00000 0.00000 0.00125 0.00125 2.15603 A11 2.02285 -0.00004 0.00000 -0.00023 -0.00023 2.02262 A12 1.41534 0.00001 0.00000 0.00048 0.00048 1.41582 A13 1.49059 -0.00003 0.00000 0.00025 0.00025 1.49083 A14 2.20271 -0.00004 0.00000 0.00056 0.00056 2.20327 A15 1.38618 0.00001 0.00000 0.00062 0.00062 1.38680 A16 0.87207 -0.00005 0.00000 -0.00002 -0.00002 0.87205 A17 2.10251 0.00003 0.00000 -0.00016 -0.00016 2.10235 A18 2.08930 0.00001 0.00000 -0.00034 -0.00034 2.08896 A19 2.15509 -0.00001 0.00000 0.00079 0.00079 2.15588 A20 2.02258 -0.00003 0.00000 -0.00006 -0.00006 2.02251 A21 1.41582 0.00001 0.00000 0.00045 0.00046 1.41627 A22 1.49017 -0.00003 0.00000 0.00026 0.00026 1.49043 A23 2.20342 -0.00004 0.00000 0.00003 0.00003 2.20345 A24 1.38686 0.00000 0.00000 0.00033 0.00033 1.38719 A25 0.87238 -0.00005 0.00000 -0.00025 -0.00025 0.87212 A26 2.06150 0.00002 0.00000 -0.00018 -0.00018 2.06132 A27 2.10183 -0.00005 0.00000 0.00002 0.00002 2.10185 A28 1.57325 0.00001 0.00000 0.00012 0.00012 1.57337 A29 1.81912 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1.87361 A48 1.92306 0.00003 0.00000 0.00038 0.00038 1.92344 A49 1.90579 -0.00002 0.00000 -0.00065 -0.00065 1.90514 A50 1.91981 0.00002 0.00000 0.00001 0.00001 1.91983 A51 1.55101 0.00001 0.00000 0.00006 0.00006 1.55106 A52 1.85525 0.00001 0.00000 0.00074 0.00074 1.85599 A53 2.71632 0.00002 0.00000 -0.00032 -0.00032 2.71599 A54 1.42044 -0.00001 0.00000 0.00056 0.00056 1.42100 A55 1.95700 0.00001 0.00000 -0.00045 -0.00045 1.95655 A56 1.86578 -0.00001 0.00000 -0.00064 -0.00064 1.86514 A57 2.19635 -0.00003 0.00000 -0.00063 -0.00063 2.19572 A58 0.84489 -0.00009 0.00000 -0.00048 -0.00048 0.84441 A59 1.87518 -0.00004 0.00000 -0.00032 -0.00032 1.87487 A60 0.86239 -0.00004 0.00000 0.00006 0.00006 0.86245 A61 0.94450 -0.00006 0.00000 -0.00006 -0.00006 0.94444 A62 1.56855 -0.00002 0.00000 -0.00034 -0.00034 1.56821 A63 2.28498 -0.00004 0.00000 0.00060 0.00060 2.28558 A64 0.83680 -0.00003 0.00000 0.00009 0.00009 0.83689 A65 2.31622 -0.00004 0.00000 -0.00021 -0.00021 2.31601 A66 1.30154 0.00003 0.00000 0.00228 0.00228 1.30382 A67 1.56317 0.00001 0.00000 0.00061 0.00061 1.56378 A68 1.59045 -0.00001 0.00000 -0.00023 -0.00023 1.59022 A69 2.09894 -0.00001 0.00000 0.00242 0.00242 2.10137 A70 1.38263 0.00003 0.00000 0.00057 0.00057 1.38321 A71 2.20011 -0.00003 0.00000 -0.00118 -0.00118 2.19893 A72 1.86735 0.00003 0.00000 -0.00013 -0.00013 1.86722 A73 2.10155 0.00001 0.00000 -0.00015 -0.00015 2.10139 A74 0.86227 -0.00005 0.00000 0.00020 0.00020 0.86248 A75 0.94452 -0.00007 0.00000 0.00001 0.00001 0.94452 A76 1.56830 -0.00002 0.00000 -0.00026 -0.00026 1.56804 A77 2.28502 -0.00004 0.00000 0.00075 0.00075 2.28577 A78 1.87534 -0.00005 0.00000 -0.00022 -0.00022 1.87511 A79 0.83689 -0.00004 0.00000 0.00016 0.00016 0.83705 A80 2.31633 -0.00005 0.00000 0.00000 0.00000 2.31633 A81 1.30123 0.00003 0.00000 0.00240 0.00240 1.30363 A82 1.56372 0.00001 0.00000 0.00063 0.00063 1.56435 A83 1.59094 -0.00001 0.00000 -0.00015 -0.00015 1.59079 A84 2.09904 -0.00001 0.00000 0.00258 0.00258 2.10162 A85 1.38244 0.00003 0.00000 0.00065 0.00065 1.38309 A86 2.20020 -0.00003 0.00000 -0.00130 -0.00130 2.19890 A87 1.86738 0.00003 0.00000 -0.00021 -0.00021 1.86718 A88 2.10119 0.00001 0.00000 -0.00012 -0.00012 2.10106 A89 0.85705 -0.00012 0.00000 -0.00065 -0.00065 0.85639 A90 1.76113 -0.00009 0.00000 -0.00058 -0.00058 1.76055 A91 1.76055 -0.00008 0.00000 -0.00053 -0.00053 1.76002 A92 1.88377 -0.00010 0.00000 -0.00032 -0.00032 1.88345 A93 0.83266 -0.00002 0.00000 -0.00003 -0.00003 0.83263 A94 2.06103 0.00000 0.00000 0.00019 0.00019 2.06122 A95 1.84253 0.00003 0.00000 0.00020 0.00020 1.84274 A96 1.61237 -0.00001 0.00000 -0.00050 -0.00050 1.61187 A97 1.90306 0.00003 0.00000 0.00033 0.00033 1.90339 A98 2.35327 0.00003 0.00000 0.00009 0.00009 2.35335 A99 2.02686 -0.00006 0.00000 -0.00041 -0.00041 2.02644 A100 0.83277 -0.00003 0.00000 0.00001 0.00001 0.83277 A101 2.06157 0.00000 0.00000 0.00009 0.00009 2.06166 A102 1.84222 0.00004 0.00000 0.00038 0.00038 1.84260 A103 1.61264 -0.00001 0.00000 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0.00513 D180 0.47154 -0.00001 0.00000 0.00006 0.00006 0.47160 D181 -1.79153 0.00003 0.00000 -0.00256 -0.00256 -1.79408 D182 1.85150 0.00002 0.00000 0.00070 0.00070 1.85221 D183 -0.00020 0.00000 0.00000 -0.00003 -0.00003 -0.00023 D184 0.47201 -0.00006 0.00000 -0.00004 -0.00004 0.47197 D185 0.47770 -0.00005 0.00000 -0.00009 -0.00009 0.47761 D186 0.94411 -0.00007 0.00000 -0.00003 -0.00003 0.94408 D187 -1.31896 -0.00002 0.00000 -0.00264 -0.00264 -1.32161 D188 2.32406 -0.00004 0.00000 0.00062 0.00062 2.32468 D189 -0.47908 0.00006 0.00000 0.00015 0.00015 -0.47892 D190 -0.00687 0.00000 0.00000 0.00014 0.00014 -0.00673 D191 -0.00118 0.00000 0.00000 0.00009 0.00009 -0.00109 D192 0.46523 -0.00001 0.00000 0.00015 0.00015 0.46538 D193 -1.79784 0.00003 0.00000 -0.00246 -0.00246 -1.80030 D194 1.84519 0.00002 0.00000 0.00080 0.00080 1.84599 D195 -0.94451 0.00007 0.00000 0.00004 0.00004 -0.94447 D196 -0.47230 0.00001 0.00000 0.00003 0.00003 -0.47227 D197 -0.46661 0.00001 0.00000 -0.00003 -0.00003 -0.46664 D198 -0.00020 0.00000 0.00000 0.00004 0.00004 -0.00016 D199 -2.26327 0.00004 0.00000 -0.00258 -0.00258 -2.26585 D200 1.37976 0.00003 0.00000 0.00068 0.00068 1.38044 D201 1.31791 0.00003 0.00000 0.00243 0.00243 1.32034 D202 1.79011 -0.00003 0.00000 0.00242 0.00242 1.79254 D203 1.79580 -0.00002 0.00000 0.00237 0.00237 1.79817 D204 2.26221 -0.00004 0.00000 0.00244 0.00243 2.26465 D205 -0.00086 0.00000 0.00000 -0.00018 -0.00018 -0.00104 D206 -2.64102 -0.00001 0.00000 0.00308 0.00308 -2.63794 D207 -2.32453 0.00004 0.00000 -0.00050 -0.00050 -2.32502 D208 -1.85232 -0.00002 0.00000 -0.00051 -0.00051 -1.85283 D209 -1.84663 -0.00002 0.00000 -0.00056 -0.00056 -1.84719 D210 -1.38022 -0.00003 0.00000 -0.00049 -0.00049 -1.38072 D211 2.63989 0.00001 0.00000 -0.00311 -0.00311 2.63678 D212 -0.00026 0.00000 0.00000 0.00015 0.00015 -0.00011 D213 -0.27549 0.00001 0.00000 0.00030 0.00030 -0.27519 D214 -1.82610 0.00000 0.00000 0.00019 0.00019 -1.82592 D215 1.31782 0.00002 0.00000 -0.00035 -0.00035 1.31747 D216 -0.79579 0.00002 0.00000 0.00002 0.00002 -0.79577 D217 -2.34640 0.00002 0.00000 -0.00009 -0.00009 -2.34649 D218 0.79753 0.00004 0.00000 -0.00063 -0.00063 0.79689 D219 0.02664 -0.00001 0.00000 0.00006 0.00006 0.02669 D220 -1.52397 -0.00001 0.00000 -0.00005 -0.00005 -1.52403 D221 1.61995 0.00001 0.00000 -0.00059 -0.00059 1.61936 D222 1.56016 -0.00001 0.00000 0.00001 0.00001 1.56018 D223 0.00955 -0.00001 0.00000 -0.00010 -0.00010 0.00945 D224 -3.12971 0.00001 0.00000 -0.00064 -0.00064 -3.13035 D225 -2.04830 -0.00001 0.00000 -0.00307 -0.00307 -2.05138 D226 2.68427 -0.00002 0.00000 -0.00318 -0.00319 2.68108 D227 -0.45499 0.00000 0.00000 -0.00372 -0.00372 -0.45872 D228 0.27446 -0.00001 0.00000 -0.00035 -0.00035 0.27412 D229 1.82623 0.00000 0.00000 -0.00032 -0.00032 1.82591 D230 -1.31778 -0.00002 0.00000 0.00026 0.00026 -1.31753 D231 0.79544 -0.00003 0.00000 0.00002 0.00002 0.79546 D232 2.34721 -0.00003 0.00000 0.00005 0.00005 2.34725 D233 -0.79681 -0.00004 0.00000 0.00062 0.00062 -0.79619 D234 -0.02690 0.00000 0.00000 -0.00010 -0.00010 -0.02700 D235 1.52487 0.00001 0.00000 -0.00007 -0.00007 1.52480 D236 -1.61915 -0.00001 0.00000 0.00050 0.00050 -1.61864 D237 -1.56087 0.00001 0.00000 -0.00019 -0.00019 -1.56106 D238 -0.00911 0.00001 0.00000 -0.00016 -0.00016 -0.00926 D239 3.13007 0.00000 0.00000 0.00042 0.00042 3.13048 D240 2.04801 0.00001 0.00000 0.00326 0.00326 2.05126 D241 -2.68341 0.00001 0.00000 0.00329 0.00329 -2.68013 D242 0.45576 0.00000 0.00000 0.00386 0.00386 0.45962 D243 0.15472 0.00001 0.00000 0.00034 0.00034 0.15505 D244 1.08301 0.00003 0.00000 -0.00016 -0.00016 1.08285 D245 -2.06042 0.00001 0.00000 0.00026 0.00026 -2.06016 D246 -0.94354 0.00000 0.00000 0.00050 0.00050 -0.94304 D247 -0.01525 0.00002 0.00000 0.00000 0.00000 -0.01525 D248 3.12450 0.00001 0.00000 0.00043 0.00043 3.12493 D249 -0.15551 -0.00001 0.00000 -0.00052 -0.00052 -0.15602 D250 -1.08379 -0.00003 0.00000 0.00023 0.00023 -1.08356 D251 2.05972 -0.00002 0.00000 -0.00022 -0.00022 2.05950 D252 0.94337 0.00000 0.00000 -0.00066 -0.00066 0.94271 D253 0.01508 -0.00002 0.00000 0.00009 0.00009 0.01518 D254 -3.12460 -0.00001 0.00000 -0.00036 -0.00036 -3.12496 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.003556 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-2.366705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305274 0.696632 -0.664129 2 1 0 -2.912146 1.252692 -1.393014 3 6 0 -1.369498 1.354577 0.133419 4 1 0 -1.211126 2.440344 0.028554 5 6 0 -1.368057 -1.355470 0.135012 6 6 0 -2.304557 -0.699495 -0.663300 7 1 0 -1.208352 -2.441182 0.031491 8 1 0 -2.910788 -1.257047 -1.391582 9 6 0 -0.965709 0.761510 1.438850 10 1 0 -1.693311 1.131100 2.214662 11 1 0 0.044982 1.146602 1.744729 12 6 0 -0.964819 -0.760407 1.439733 13 1 0 -1.691699 -1.129866 2.216247 14 1 0 0.046511 -1.144027 1.745358 15 6 0 0.293742 -0.705207 -1.099764 16 6 0 0.293109 0.704990 -1.099998 17 1 0 -0.063754 -1.347565 -1.908085 18 1 0 -0.064134 1.346737 -1.908931 19 8 0 2.078621 0.000887 0.274106 20 6 0 1.426715 -1.139280 -0.237884 21 6 0 1.425626 1.140305 -0.238111 22 8 0 1.886944 -2.218110 0.099833 23 8 0 1.884747 2.219690 0.099370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099441 0.000000 3 C 1.394508 2.172589 0.000000 4 H 2.171981 2.514925 1.102256 0.000000 5 C 2.393350 3.394346 2.710048 3.800548 0.000000 6 C 1.396127 2.170871 2.393388 3.396004 1.394502 7 H 3.396028 4.310085 3.800545 4.881528 1.102268 8 H 2.170874 2.509739 3.394375 4.310027 2.172601 9 C 2.494226 3.471215 1.489605 2.206274 2.518626 10 H 2.975012 3.809944 2.118105 2.593393 3.257877 11 H 3.395405 4.312922 2.154142 2.489343 3.293665 12 C 2.888948 3.983605 2.518607 3.506694 1.489630 13 H 3.465420 4.493644 3.257981 4.214658 2.118296 14 H 3.837258 4.934298 3.293395 4.168547 2.153816 15 C 2.984932 3.767902 2.920585 3.664999 2.170044 16 C 2.634701 3.264889 2.169687 2.558868 2.920654 17 H 3.278808 3.891012 3.629638 4.406278 2.423946 18 H 2.644783 2.895891 2.423887 2.503081 3.630405 19 O 4.536836 5.408703 3.706992 4.102886 3.706567 20 C 4.180909 5.087394 3.765102 4.454537 2.827816 21 C 3.781264 4.490290 2.827838 2.951893 3.764676 22 O 5.162756 6.107890 4.834215 5.595025 3.367553 23 O 4.523153 5.115905 3.367445 3.104533 4.833609 6 7 8 9 10 6 C 0.000000 7 H 2.172067 0.000000 8 H 1.099443 2.515075 0.000000 9 C 2.888958 3.506675 3.983622 0.000000 10 H 3.465164 4.214573 4.493383 1.126004 0.000000 11 H 3.837578 4.168720 4.934628 1.123991 1.800761 12 C 2.494265 2.206232 3.471281 1.521917 2.170026 13 H 2.975332 2.593518 3.810352 2.169956 2.260967 14 H 3.395108 2.488902 4.312630 2.179360 2.902314 15 C 2.634709 2.559225 3.264767 3.190930 4.278530 16 C 2.985155 3.665113 3.768231 2.834354 3.887725 17 H 2.643990 2.503609 2.894922 4.057547 5.079003 18 H 3.279962 4.407131 3.892400 3.516101 4.439002 19 O 4.536685 4.102043 5.408430 3.347106 4.389830 20 C 3.781108 2.951456 4.489858 3.485417 4.572108 21 C 4.180899 4.453940 5.087463 2.945194 3.967864 22 O 4.522968 3.104076 5.115290 4.336903 5.339282 23 O 5.162709 5.594247 6.108010 3.470676 4.296741 11 12 13 14 15 11 H 0.000000 12 C 2.179313 0.000000 13 H 2.901844 1.125979 0.000000 14 H 2.290630 1.123992 1.800919 0.000000 15 C 3.403265 2.834796 3.888218 2.889360 0.000000 16 C 2.889474 3.190612 4.278275 3.402312 1.410197 17 H 4.424448 3.516327 4.439337 3.660769 1.092616 18 H 3.660764 4.057689 5.079333 4.423797 2.234569 19 O 2.758819 3.346757 4.389286 2.757696 2.360483 20 C 3.326439 2.945739 3.968294 2.416244 1.488248 21 C 2.416169 3.484551 4.571134 3.324798 2.330134 22 O 4.173702 3.471711 4.297693 2.692322 2.503238 23 O 2.691367 4.335617 5.337758 4.171688 3.538960 16 17 18 19 20 16 C 0.000000 17 H 2.234578 0.000000 18 H 1.092627 2.694302 0.000000 19 O 2.360503 3.342162 3.341910 0.000000 20 C 2.330158 2.248210 3.345939 1.409644 0.000000 21 C 1.488269 3.346127 2.248031 1.409624 2.279585 22 O 3.538986 2.931689 4.533208 2.234068 1.220548 23 O 2.503220 4.533413 2.931460 2.234101 3.406789 21 22 23 21 C 0.000000 22 O 3.406754 0.000000 23 O 1.220556 4.437801 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306396 0.697143 -0.663862 2 1 0 -2.913305 1.253393 -1.392572 3 6 0 -1.370284 1.354818 0.133514 4 1 0 -1.211683 2.440555 0.028685 5 6 0 -1.369473 -1.355229 0.134929 6 6 0 -2.306002 -0.698983 -0.663125 7 1 0 -1.210044 -2.440972 0.031299 8 1 0 -2.912530 -1.256346 -1.391305 9 6 0 -0.966334 0.761571 1.438814 10 1 0 -1.693672 1.131280 2.214817 11 1 0 0.044517 1.146408 1.744487 12 6 0 -0.965798 -0.760346 1.439597 13 1 0 -1.692586 -1.129686 2.216253 14 1 0 0.045512 -1.144222 1.744965 15 6 0 0.292195 -0.705271 -1.100184 16 6 0 0.291890 0.704926 -1.100326 17 1 0 -0.065635 -1.347493 -1.908466 18 1 0 -0.065389 1.346809 -1.909135 19 8 0 2.077552 0.000317 0.273323 20 6 0 1.425264 -1.139664 -0.238592 21 6 0 1.424706 1.139921 -0.238669 22 8 0 1.885319 -2.218624 0.098949 23 8 0 1.884154 2.219177 0.098778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200229 0.8811535 0.6756680 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5882896618 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=895364. SCF Done: E(RAM1) = -0.504185788443E-01 A.U. after 12 cycles Convg = 0.6130D-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 -0.000007282 0.000427325 -0.000161277 2 1 -0.000115002 0.000000178 0.000005670 3 6 0.000126048 0.000184756 -0.000134966 4 1 0.000011733 0.000017751 0.000060089 5 6 0.000089427 -0.000185665 -0.000115532 6 6 0.000015431 -0.000432540 -0.000159437 7 1 0.000006034 -0.000006355 0.000048539 8 1 -0.000115643 -0.000000076 0.000009157 9 6 0.000107797 0.000054922 -0.000003467 10 1 -0.000030639 0.000057153 0.000058801 11 1 -0.000000138 0.000070644 0.000061427 12 6 0.000141973 -0.000053768 -0.000063562 13 1 -0.000027889 -0.000074345 0.000052604 14 1 -0.000001065 -0.000059525 0.000101603 15 6 -0.000085204 -0.000169315 0.000165509 16 6 -0.000053200 0.000169583 0.000128417 17 1 0.000015663 0.000036055 0.000006456 18 1 -0.000015138 -0.000040148 0.000011151 19 8 -0.000038591 0.000003125 -0.000014018 20 6 -0.000057460 -0.000009435 -0.000006450 21 6 -0.000039749 0.000025571 -0.000003625 22 8 0.000035435 0.000034002 -0.000023912 23 8 0.000037461 -0.000049896 -0.000023177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432540 RMS 0.000106969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000424060 RMS 0.000034017 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03871 0.00352 0.00665 0.00755 0.00795 Eigenvalues --- 0.01362 0.01492 0.01564 0.01879 0.02188 Eigenvalues --- 0.02276 0.02544 0.02860 0.02926 0.03054 Eigenvalues --- 0.03118 0.03262 0.03439 0.03600 0.03632 Eigenvalues --- 0.04076 0.04371 0.04407 0.04968 0.05056 Eigenvalues --- 0.05216 0.05658 0.05703 0.05924 0.06144 Eigenvalues --- 0.06795 0.07055 0.07312 0.07401 0.08973 Eigenvalues --- 0.09133 0.10836 0.11649 0.11835 0.13080 Eigenvalues --- 0.13765 0.14816 0.16864 0.20104 0.21374 Eigenvalues --- 0.23098 0.24198 0.24743 0.25695 0.26089 Eigenvalues --- 0.26969 0.28669 0.29666 0.30916 0.30934 Eigenvalues --- 0.32794 0.33511 0.33726 0.33811 0.37163 Eigenvalues --- 0.47039 0.76835 0.78485 Eigenvectors required to have negative eigenvalues: R15 R8 R21 R11 R17 1 0.30676 0.29973 0.20371 0.19612 0.16862 R10 R31 R25 D206 D211 1 0.16521 0.15642 0.15214 -0.13226 0.13057 RFO step: Lambda0=5.727554395D-07 Lambda=-1.81792090D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020521 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07764 0.00006 0.00000 0.00015 0.00015 2.07779 R2 2.63524 0.00011 0.00000 -0.00011 -0.00011 2.63513 R3 2.63830 0.00042 0.00000 0.00136 0.00136 2.63966 R4 4.97886 0.00003 0.00000 0.00088 0.00088 4.97974 R5 4.99792 -0.00002 0.00000 0.00054 0.00054 4.99845 R6 2.08296 -0.00001 0.00000 -0.00002 -0.00002 2.08294 R7 2.81495 0.00012 0.00000 0.00032 0.00032 2.81526 R8 4.10011 -0.00003 0.00000 0.00182 0.00182 4.10193 R9 4.58048 -0.00004 0.00000 0.00139 0.00139 4.58187 R10 5.34384 -0.00002 0.00000 0.00131 0.00131 5.34515 R11 4.83556 0.00002 0.00000 0.00163 0.00163 4.83719 R12 2.63523 0.00010 0.00000 -0.00012 -0.00012 2.63511 R13 2.08298 -0.00001 0.00000 -0.00004 -0.00004 2.08294 R14 2.81499 0.00011 0.00000 0.00029 0.00029 2.81528 R15 4.10079 -0.00002 0.00000 0.00163 0.00163 4.10241 R16 4.58059 -0.00004 0.00000 0.00140 0.00140 4.58200 R17 5.34380 -0.00002 0.00000 0.00119 0.00119 5.34499 R18 2.07765 0.00006 0.00000 0.00014 0.00014 2.07778 R19 4.97888 0.00003 0.00000 0.00081 0.00081 4.97969 R20 4.99642 -0.00002 0.00000 0.00077 0.00077 4.99719 R21 4.83623 0.00001 0.00000 0.00141 0.00141 4.83764 R22 2.12784 0.00008 0.00000 0.00025 0.00025 2.12809 R23 2.12403 0.00001 0.00000 0.00006 0.00006 2.12410 R24 2.87601 0.00026 0.00000 0.00050 0.00050 2.87651 R25 5.35615 0.00000 0.00000 0.00069 0.00069 5.35685 R26 5.21341 0.00000 0.00000 0.00081 0.00081 5.21422 R27 4.56590 0.00000 0.00000 0.00048 0.00048 4.56638 R28 5.08595 -0.00001 0.00000 0.00087 0.00087 5.08681 R29 2.12779 0.00008 0.00000 0.00025 0.00025 2.12804 R30 2.12404 0.00001 0.00000 0.00005 0.00005 2.12409 R31 5.35699 -0.00001 0.00000 0.00048 0.00048 5.35747 R32 5.21129 0.00000 0.00000 0.00075 0.00075 5.21204 R33 4.56604 0.00000 0.00000 0.00042 0.00042 4.56646 R34 5.08775 -0.00001 0.00000 0.00084 0.00084 5.08859 R35 2.66489 0.00020 0.00000 -0.00016 -0.00016 2.66473 R36 2.06474 0.00002 0.00000 0.00000 0.00000 2.06474 R37 2.81238 -0.00003 0.00000 -0.00009 -0.00009 2.81229 R38 2.06477 0.00003 0.00000 0.00000 0.00000 2.06476 R39 2.81242 -0.00002 0.00000 -0.00008 -0.00008 2.81234 R40 2.66384 0.00002 0.00000 -0.00007 -0.00007 2.66377 R41 2.66380 0.00002 0.00000 -0.00007 -0.00007 2.66374 R42 2.30650 -0.00001 0.00000 -0.00006 -0.00006 2.30644 R43 2.30652 -0.00002 0.00000 -0.00007 -0.00007 2.30644 A1 2.10707 0.00002 0.00000 0.00027 0.00027 2.10735 A2 2.10185 0.00000 0.00000 -0.00026 -0.00026 2.10159 A3 2.01872 0.00004 0.00000 0.00060 0.00060 2.01932 A4 1.60219 0.00004 0.00000 0.00066 0.00066 1.60285 A5 2.06136 -0.00002 0.00000 0.00011 0.00011 2.06147 A6 1.57356 -0.00002 0.00000 -0.00018 -0.00018 1.57338 A7 1.81899 -0.00002 0.00000 -0.00026 -0.00026 1.81873 A8 2.10222 0.00001 0.00000 0.00046 0.00046 2.10268 A9 2.08893 0.00001 0.00000 0.00005 0.00005 2.08898 A10 2.15603 -0.00001 0.00000 -0.00043 -0.00043 2.15560 A11 2.02262 -0.00001 0.00000 -0.00019 -0.00019 2.02243 A12 1.41582 0.00003 0.00000 0.00029 0.00029 1.41611 A13 1.49083 0.00002 0.00000 -0.00014 -0.00014 1.49069 A14 2.20327 -0.00001 0.00000 -0.00063 -0.00063 2.20264 A15 1.38680 -0.00002 0.00000 -0.00032 -0.00032 1.38647 A16 0.87205 0.00001 0.00000 -0.00023 -0.00023 0.87182 A17 2.10235 0.00000 0.00000 0.00042 0.00042 2.10277 A18 2.08896 0.00001 0.00000 0.00005 0.00005 2.08902 A19 2.15588 -0.00001 0.00000 -0.00038 -0.00038 2.15549 A20 2.02251 -0.00001 0.00000 -0.00016 -0.00016 2.02235 A21 1.41627 0.00003 0.00000 0.00021 0.00021 1.41648 A22 1.49043 0.00002 0.00000 -0.00012 -0.00012 1.49031 A23 2.20345 -0.00002 0.00000 -0.00066 -0.00066 2.20279 A24 1.38719 -0.00002 0.00000 -0.00036 -0.00036 1.38683 A25 0.87212 0.00000 0.00000 -0.00024 -0.00024 0.87188 A26 2.06132 -0.00002 0.00000 0.00012 0.00012 2.06144 A27 2.10185 0.00000 0.00000 -0.00026 -0.00026 2.10160 A28 1.57337 -0.00002 0.00000 -0.00013 -0.00013 1.57325 A29 1.81859 -0.00002 0.00000 -0.00019 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-1.79408 0.00000 0.00000 0.00018 0.00018 -1.79390 D182 1.85221 0.00002 0.00000 -0.00001 -0.00001 1.85219 D183 -0.00023 0.00000 0.00000 0.00002 0.00002 -0.00021 D184 0.47197 0.00002 0.00000 -0.00009 -0.00009 0.47188 D185 0.47761 0.00004 0.00000 0.00015 0.00015 0.47775 D186 0.94408 0.00004 0.00000 -0.00007 -0.00007 0.94400 D187 -1.32161 0.00002 0.00000 0.00005 0.00005 -1.32155 D188 2.32468 0.00004 0.00000 -0.00014 -0.00014 2.32454 D189 -0.47892 -0.00004 0.00000 -0.00002 -0.00002 -0.47894 D190 -0.00673 -0.00001 0.00000 -0.00013 -0.00013 -0.00685 D191 -0.00109 0.00000 0.00000 0.00011 0.00011 -0.00098 D192 0.46538 0.00001 0.00000 -0.00011 -0.00011 0.46527 D193 -1.80030 -0.00002 0.00000 0.00001 0.00001 -1.80029 D194 1.84599 0.00000 0.00000 -0.00018 -0.00018 1.84580 D195 -0.94447 -0.00004 0.00000 0.00009 0.00009 -0.94438 D196 -0.47227 -0.00002 0.00000 -0.00001 -0.00001 -0.47229 D197 -0.46664 0.00000 0.00000 0.00022 0.00022 -0.46642 D198 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00017 D199 -2.26585 -0.00002 0.00000 0.00013 0.00013 -2.26572 D200 1.38044 0.00000 0.00000 -0.00007 -0.00007 1.38037 D201 1.32034 -0.00001 0.00000 0.00018 0.00018 1.32052 D202 1.79254 0.00001 0.00000 0.00007 0.00007 1.79261 D203 1.79817 0.00002 0.00000 0.00031 0.00031 1.79848 D204 2.26465 0.00003 0.00000 0.00008 0.00008 2.26473 D205 -0.00104 0.00000 0.00000 0.00021 0.00021 -0.00083 D206 -2.63794 0.00002 0.00000 0.00002 0.00002 -2.63792 D207 -2.32502 -0.00004 0.00000 0.00016 0.00016 -2.32487 D208 -1.85283 -0.00002 0.00000 0.00005 0.00005 -1.85278 D209 -1.84719 0.00000 0.00000 0.00028 0.00028 -1.84690 D210 -1.38072 0.00000 0.00000 0.00006 0.00006 -1.38065 D211 2.63678 -0.00002 0.00000 0.00019 0.00019 2.63697 D212 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D213 -0.27519 -0.00002 0.00000 -0.00004 -0.00004 -0.27523 D214 -1.82592 -0.00002 0.00000 -0.00028 -0.00028 -1.82620 D215 1.31747 -0.00001 0.00000 0.00045 0.00045 1.31792 D216 -0.79577 -0.00001 0.00000 0.00016 0.00016 -0.79561 D217 -2.34649 -0.00002 0.00000 -0.00008 -0.00008 -2.34657 D218 0.79689 0.00000 0.00000 0.00065 0.00065 0.79754 D219 0.02669 0.00000 0.00000 0.00003 0.00003 0.02673 D220 -1.52403 0.00000 0.00000 -0.00021 -0.00021 -1.52424 D221 1.61936 0.00001 0.00000 0.00052 0.00052 1.61988 D222 1.56018 0.00001 0.00000 0.00010 0.00010 1.56028 D223 0.00945 0.00001 0.00000 -0.00014 -0.00014 0.00931 D224 -3.13035 0.00002 0.00000 0.00059 0.00059 -3.12976 D225 -2.05138 -0.00001 0.00000 0.00003 0.00003 -2.05135 D226 2.68108 -0.00002 0.00000 -0.00021 -0.00021 2.68087 D227 -0.45872 0.00000 0.00000 0.00052 0.00052 -0.45820 D228 0.27412 0.00002 0.00000 0.00003 0.00003 0.27415 D229 1.82591 0.00002 0.00000 0.00027 0.00027 1.82618 D230 -1.31753 0.00001 0.00000 -0.00041 -0.00041 -1.31794 D231 0.79546 0.00001 0.00000 -0.00023 -0.00023 0.79523 D232 2.34725 0.00001 0.00000 0.00000 0.00000 2.34726 D233 -0.79619 0.00000 0.00000 -0.00068 -0.00068 -0.79686 D234 -0.02700 0.00000 0.00000 -0.00008 -0.00008 -0.02708 D235 1.52480 0.00000 0.00000 0.00015 0.00015 1.52495 D236 -1.61864 -0.00002 0.00000 -0.00053 -0.00053 -1.61917 D237 -1.56106 -0.00001 0.00000 -0.00008 -0.00008 -1.56114 D238 -0.00926 -0.00001 0.00000 0.00015 0.00015 -0.00911 D239 3.13048 -0.00002 0.00000 -0.00053 -0.00053 3.12995 D240 2.05126 0.00001 0.00000 -0.00017 -0.00017 2.05109 D241 -2.68013 0.00001 0.00000 0.00006 0.00006 -2.68007 D242 0.45962 0.00000 0.00000 -0.00062 -0.00062 0.45900 D243 0.15505 0.00000 0.00000 -0.00009 -0.00009 0.15496 D244 1.08285 0.00000 0.00000 0.00015 0.00015 1.08300 D245 -2.06016 -0.00002 0.00000 -0.00043 -0.00043 -2.06059 D246 -0.94304 -0.00001 0.00000 0.00000 0.00000 -0.94305 D247 -0.01525 -0.00001 0.00000 0.00024 0.00024 -0.01501 D248 3.12493 -0.00003 0.00000 -0.00034 -0.00034 3.12459 D249 -0.15602 0.00000 0.00000 0.00012 0.00012 -0.15590 D250 -1.08356 0.00000 0.00000 -0.00015 -0.00015 -1.08371 D251 2.05950 0.00002 0.00000 0.00039 0.00039 2.05988 D252 0.94271 0.00001 0.00000 0.00004 0.00004 0.94275 D253 0.01518 0.00001 0.00000 -0.00024 -0.00024 0.01494 D254 -3.12496 0.00003 0.00000 0.00030 0.00030 -3.12466 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001118 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-6.225377D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0994 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3945 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3961 -DE/DX = 0.0004 ! ! R4 R(1,16) 2.6347 -DE/DX = 0.0 ! ! R5 R(1,18) 2.6448 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4896 -DE/DX = 0.0001 ! ! R8 R(3,16) 2.1697 -DE/DX = 0.0 ! ! R9 R(3,18) 2.4239 -DE/DX = 0.0 ! ! R10 R(3,21) 2.8278 -DE/DX = 0.0 ! ! R11 R(4,16) 2.5589 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3945 -DE/DX = 0.0001 ! ! R13 R(5,7) 1.1023 -DE/DX = 0.0 ! ! R14 R(5,12) 1.4896 -DE/DX = 0.0001 ! ! R15 R(5,15) 2.17 -DE/DX = 0.0 ! ! R16 R(5,17) 2.4239 -DE/DX = 0.0 ! ! R17 R(5,20) 2.8278 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0994 -DE/DX = 0.0001 ! ! R19 R(6,15) 2.6347 -DE/DX = 0.0 ! ! R20 R(6,17) 2.644 -DE/DX = 0.0 ! ! R21 R(7,15) 2.5592 -DE/DX = 0.0 ! ! R22 R(9,10) 1.126 -DE/DX = 0.0001 ! ! R23 R(9,11) 1.124 -DE/DX = 0.0 ! ! R24 R(9,12) 1.5219 -DE/DX = 0.0003 ! ! R25 R(9,16) 2.8344 -DE/DX = 0.0 ! ! R26 R(11,19) 2.7588 -DE/DX = 0.0 ! ! R27 R(11,21) 2.4162 -DE/DX = 0.0 ! ! R28 R(11,23) 2.6914 -DE/DX = 0.0 ! ! R29 R(12,13) 1.126 -DE/DX = 0.0001 ! ! R30 R(12,14) 1.124 -DE/DX = 0.0 ! ! R31 R(12,15) 2.8348 -DE/DX = 0.0 ! ! R32 R(14,19) 2.7577 -DE/DX = 0.0 ! ! R33 R(14,20) 2.4162 -DE/DX = 0.0 ! ! R34 R(14,22) 2.6923 -DE/DX = 0.0 ! ! R35 R(15,16) 1.4102 -DE/DX = 0.0002 ! ! R36 R(15,17) 1.0926 -DE/DX = 0.0 ! ! R37 R(15,20) 1.4882 -DE/DX = 0.0 ! ! R38 R(16,18) 1.0926 -DE/DX = 0.0 ! ! R39 R(16,21) 1.4883 -DE/DX = 0.0 ! ! R40 R(19,20) 1.4096 -DE/DX = 0.0 ! ! R41 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R42 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R43 R(21,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.7264 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.4272 -DE/DX = 0.0 ! ! A3 A(2,1,16) 115.664 -DE/DX = 0.0 ! ! A4 A(2,1,18) 91.7987 -DE/DX = 0.0 ! ! A5 A(3,1,6) 118.1075 -DE/DX = 0.0 ! ! A6 A(6,1,16) 90.1583 -DE/DX = 0.0 ! ! A7 A(6,1,18) 104.2203 -DE/DX = 0.0 ! ! A8 A(1,3,4) 120.4482 -DE/DX = 0.0 ! ! A9 A(1,3,9) 119.6871 -DE/DX = 0.0 ! ! A10 A(1,3,21) 123.5312 -DE/DX = 0.0 ! ! A11 A(4,3,9) 115.8876 -DE/DX = 0.0 ! ! A12 A(4,3,18) 81.1208 -DE/DX = 0.0 ! ! A13 A(4,3,21) 85.4184 -DE/DX = 0.0 ! ! A14 A(9,3,18) 126.2383 -DE/DX = 0.0 ! ! A15 A(9,3,21) 79.4575 -DE/DX = 0.0 ! ! A16 A(18,3,21) 49.9648 -DE/DX = 0.0 ! ! A17 A(6,5,7) 120.4557 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.6888 -DE/DX = 0.0 ! ! A19 A(6,5,20) 123.5226 -DE/DX = 0.0 ! ! A20 A(7,5,12) 115.8813 -DE/DX = 0.0 ! ! A21 A(7,5,17) 81.1463 -DE/DX = 0.0 ! ! A22 A(7,5,20) 85.3955 -DE/DX = 0.0 ! ! A23 A(12,5,17) 126.2487 -DE/DX = 0.0 ! ! A24 A(12,5,20) 79.4802 -DE/DX = 0.0 ! ! A25 A(17,5,20) 49.9691 -DE/DX = 0.0 ! ! A26 A(1,6,5) 118.1048 -DE/DX = 0.0 ! ! A27 A(1,6,8) 120.4273 -DE/DX = 0.0 ! ! A28 A(1,6,15) 90.1476 -DE/DX = 0.0 ! ! A29 A(1,6,17) 104.1976 -DE/DX = 0.0 ! ! A30 A(5,6,8) 120.7278 -DE/DX = 0.0 ! ! A31 A(8,6,15) 115.6546 -DE/DX = 0.0 ! ! A32 A(8,6,17) 91.7852 -DE/DX = 0.0 ! ! A33 A(3,9,10) 107.3355 -DE/DX = 0.0 ! ! A34 A(3,9,11) 110.2325 -DE/DX = 0.0 ! ! A35 A(3,9,12) 113.5035 -DE/DX = 0.0 ! ! A36 A(10,9,11) 106.3251 -DE/DX = 0.0 ! ! A37 A(10,9,12) 109.1601 -DE/DX = 0.0 ! ! A38 A(10,9,16) 155.6015 -DE/DX = 0.0 ! ! A39 A(11,9,12) 109.9943 -DE/DX = 0.0 ! ! A40 A(11,9,16) 81.4447 -DE/DX = 0.0 ! ! A41 A(12,9,16) 88.8723 -DE/DX = 0.0 ! ! A42 A(9,11,19) 112.0544 -DE/DX = 0.0 ! ! A43 A(9,11,21) 106.8338 -DE/DX = 0.0 ! ! A44 A(9,11,23) 125.7965 -DE/DX = 0.0 ! ! A45 A(19,11,23) 48.3792 -DE/DX = 0.0 ! ! A46 A(5,12,9) 113.5034 -DE/DX = 0.0 ! ! A47 A(5,12,13) 107.3498 -DE/DX = 0.0 ! ! A48 A(5,12,14) 110.2051 -DE/DX = 0.0 ! ! A49 A(9,12,13) 109.1562 -DE/DX = 0.0 ! ! A50 A(9,12,14) 109.9979 -DE/DX = 0.0 ! ! A51 A(9,12,15) 88.8693 -DE/DX = 0.0 ! ! A52 A(13,12,14) 106.3402 -DE/DX = 0.0 ! ! A53 A(13,12,15) 155.6149 -DE/DX = 0.0 ! ! A54 A(14,12,15) 81.4173 -DE/DX = 0.0 ! ! A55 A(12,14,19) 112.1023 -DE/DX = 0.0 ! ! A56 A(12,14,20) 106.8646 -DE/DX = 0.0 ! ! A57 A(12,14,22) 125.8057 -DE/DX = 0.0 ! ! A58 A(19,14,22) 48.3812 -DE/DX = 0.0 ! ! A59 A(5,15,16) 107.4219 -DE/DX = 0.0 ! ! A60 A(6,15,7) 49.4148 -DE/DX = 0.0 ! ! A61 A(6,15,12) 54.1126 -DE/DX = 0.0 ! ! A62 A(6,15,16) 89.852 -DE/DX = 0.0 ! ! A63 A(6,15,20) 130.9541 -DE/DX = 0.0 ! ! A64 A(7,15,12) 47.9505 -DE/DX = 0.0 ! ! A65 A(7,15,16) 132.6977 -DE/DX = 0.0 ! ! A66 A(7,15,17) 74.7034 -DE/DX = 0.0 ! ! A67 A(7,15,20) 89.5982 -DE/DX = 0.0 ! ! A68 A(12,15,16) 91.1129 -DE/DX = 0.0 ! ! A69 A(12,15,17) 120.3996 -DE/DX = 0.0 ! ! A70 A(12,15,20) 79.2519 -DE/DX = 0.0 ! ! A71 A(16,15,17) 125.9896 -DE/DX = 0.0 ! ! A72 A(16,15,20) 106.984 -DE/DX = 0.0 ! ! A73 A(17,15,20) 120.401 -DE/DX = 0.0 ! ! A74 A(1,16,4) 49.4162 -DE/DX = 0.0 ! ! A75 A(1,16,9) 54.1172 -DE/DX = 0.0 ! ! A76 A(1,16,15) 89.842 -DE/DX = 0.0 ! ! A77 A(1,16,21) 130.9648 -DE/DX = 0.0 ! ! A78 A(3,16,15) 107.4361 -DE/DX = 0.0 ! ! A79 A(4,16,9) 47.9592 -DE/DX = 0.0 ! ! A80 A(4,16,15) 132.7159 -DE/DX = 0.0 ! ! A81 A(4,16,18) 74.6925 -DE/DX = 0.0 ! ! A82 A(4,16,21) 89.6308 -DE/DX = 0.0 ! ! A83 A(9,16,15) 91.1455 -DE/DX = 0.0 ! ! A84 A(9,16,18) 120.4139 -DE/DX = 0.0 ! ! A85 A(9,16,21) 79.245 -DE/DX = 0.0 ! ! A86 A(15,16,18) 125.9878 -DE/DX = 0.0 ! ! A87 A(15,16,21) 106.9813 -DE/DX = 0.0 ! ! A88 A(18,16,21) 120.382 -DE/DX = 0.0 ! ! A89 A(11,19,14) 49.0678 -DE/DX = 0.0 ! ! A90 A(11,19,20) 100.8719 -DE/DX = 0.0 ! ! A91 A(14,19,21) 100.8415 -DE/DX = 0.0 ! ! A92 A(20,19,21) 107.9136 -DE/DX = 0.0 ! ! A93 A(5,20,14) 47.7063 -DE/DX = 0.0 ! ! A94 A(5,20,19) 118.0992 -DE/DX = 0.0 ! ! A95 A(5,20,22) 105.5809 -DE/DX = 0.0 ! ! A96 A(14,20,15) 92.3531 -DE/DX = 0.0 ! ! A97 A(15,20,19) 109.0561 -DE/DX = 0.0 ! ! A98 A(15,20,22) 134.8371 -DE/DX = 0.0 ! ! A99 A(19,20,22) 116.1067 -DE/DX = 0.0 ! ! A100 A(3,21,11) 47.7145 -DE/DX = 0.0 ! ! A101 A(3,21,19) 118.1244 -DE/DX = 0.0 ! ! A102 A(3,21,23) 105.5732 -DE/DX = 0.0 ! ! A103 A(11,21,16) 92.3608 -DE/DX = 0.0 ! ! A104 A(16,21,19) 109.0574 -DE/DX = 0.0 ! ! A105 A(16,21,23) 134.8323 -DE/DX = 0.0 ! ! A106 A(19,21,23) 116.1103 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.2614 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 155.3868 -DE/DX = 0.0 ! ! D3 D(2,1,3,21) -107.425 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 168.9325 -DE/DX = 0.0 ! ! D5 D(6,1,3,9) -34.4193 -DE/DX = 0.0 ! ! D6 D(6,1,3,21) 62.7689 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 170.2224 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 0.0054 -DE/DX = 0.0 ! ! D9 D(2,1,6,15) 120.2447 -DE/DX = 0.0 ! ! D10 D(2,1,6,17) 100.7167 -DE/DX = 0.0 ! ! D11 D(3,1,6,5) -0.002 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) -170.219 -DE/DX = 0.0 ! ! D13 D(3,1,6,15) -49.9797 -DE/DX = 0.0 ! ! D14 D(3,1,6,17) -69.5077 -DE/DX = 0.0 ! ! D15 D(16,1,6,5) 49.9644 -DE/DX = 0.0 ! ! D16 D(16,1,6,8) -120.2526 -DE/DX = 0.0 ! ! D17 D(16,1,6,15) -0.0133 -DE/DX = 0.0 ! ! D18 D(16,1,6,17) -19.5413 -DE/DX = 0.0 ! ! D19 D(18,1,6,5) 69.4801 -DE/DX = 0.0 ! ! D20 D(18,1,6,8) -100.7369 -DE/DX = 0.0 ! ! D21 D(18,1,6,15) 19.5024 -DE/DX = 0.0 ! ! D22 D(18,1,6,17) -0.0256 -DE/DX = 0.0 ! ! D23 D(2,1,16,4) 82.1631 -DE/DX = 0.0 ! ! D24 D(2,1,16,9) 144.219 -DE/DX = 0.0 ! ! D25 D(2,1,16,15) -124.2528 -DE/DX = 0.0 ! ! D26 D(2,1,16,21) 123.1417 -DE/DX = 0.0 ! ! D27 D(6,1,16,4) -153.5593 -DE/DX = 0.0 ! ! D28 D(6,1,16,9) -91.5034 -DE/DX = 0.0 ! ! D29 D(6,1,16,15) 0.0248 -DE/DX = 0.0 ! ! D30 D(6,1,16,21) -112.5807 -DE/DX = 0.0 ! ! D31 D(1,3,9,10) -87.7696 -DE/DX = 0.0 ! ! D32 D(1,3,9,11) 156.8341 -DE/DX = 0.0 ! ! D33 D(1,3,9,12) 32.9395 -DE/DX = 0.0 ! ! D34 D(4,3,9,10) 69.9075 -DE/DX = 0.0 ! ! D35 D(4,3,9,11) -45.4887 -DE/DX = 0.0 ! ! D36 D(4,3,9,12) -169.3833 -DE/DX = 0.0 ! ! D37 D(18,3,9,10) 168.1275 -DE/DX = 0.0 ! ! D38 D(18,3,9,11) 52.7312 -DE/DX = 0.0 ! ! D39 D(18,3,9,12) -71.1634 -DE/DX = 0.0 ! ! D40 D(21,3,9,10) 149.501 -DE/DX = 0.0 ! ! D41 D(21,3,9,11) 34.1048 -DE/DX = 0.0 ! ! D42 D(21,3,9,12) -89.7898 -DE/DX = 0.0 ! ! D43 D(16,3,18,1) 110.5118 -DE/DX = 0.0 ! ! D44 D(1,3,21,11) -138.0703 -DE/DX = 0.0 ! ! D45 D(1,3,21,19) -80.3616 -DE/DX = 0.0 ! ! D46 D(1,3,21,23) 147.802 -DE/DX = 0.0 ! ! D47 D(4,3,21,11) 98.0967 -DE/DX = 0.0 ! ! D48 D(4,3,21,19) 155.8055 -DE/DX = 0.0 ! ! D49 D(4,3,21,23) 23.9691 -DE/DX = 0.0 ! ! D50 D(9,3,21,11) -19.3188 -DE/DX = 0.0 ! ! D51 D(9,3,21,19) 38.3899 -DE/DX = 0.0 ! ! D52 D(9,3,21,23) -93.4465 -DE/DX = 0.0 ! ! D53 D(18,3,21,11) -179.6572 -DE/DX = 0.0 ! ! D54 D(18,3,21,19) -121.9484 -DE/DX = 0.0 ! ! D55 D(18,3,21,23) 106.2152 -DE/DX = 0.0 ! ! D56 D(7,5,6,1) -168.9257 -DE/DX = 0.0 ! ! D57 D(7,5,6,8) 1.2607 -DE/DX = 0.0 ! ! D58 D(12,5,6,1) 34.4192 -DE/DX = 0.0 ! ! D59 D(12,5,6,8) -155.3944 -DE/DX = 0.0 ! ! D60 D(20,5,6,1) -62.7956 -DE/DX = 0.0 ! ! D61 D(20,5,6,8) 107.3908 -DE/DX = 0.0 ! ! D62 D(6,5,12,9) -32.9316 -DE/DX = 0.0 ! ! D63 D(6,5,12,13) 87.7824 -DE/DX = 0.0 ! ! D64 D(6,5,12,14) -156.8097 -DE/DX = 0.0 ! ! D65 D(7,5,12,9) 169.3816 -DE/DX = 0.0 ! ! D66 D(7,5,12,13) -69.9044 -DE/DX = 0.0 ! ! D67 D(7,5,12,14) 45.5035 -DE/DX = 0.0 ! ! D68 D(17,5,12,9) 71.1253 -DE/DX = 0.0 ! ! D69 D(17,5,12,13) -168.1606 -DE/DX = 0.0 ! ! D70 D(17,5,12,14) -52.7528 -DE/DX = 0.0 ! ! D71 D(20,5,12,9) 89.8006 -DE/DX = 0.0 ! ! D72 D(20,5,12,13) -149.4853 -DE/DX = 0.0 ! ! D73 D(20,5,12,14) -34.0775 -DE/DX = 0.0 ! ! D74 D(6,5,20,14) 138.0773 -DE/DX = 0.0 ! ! D75 D(6,5,20,19) 80.4433 -DE/DX = 0.0 ! ! D76 D(6,5,20,22) -147.7394 -DE/DX = 0.0 ! ! D77 D(7,5,20,14) -98.1004 -DE/DX = 0.0 ! ! D78 D(7,5,20,19) -155.7343 -DE/DX = 0.0 ! ! D79 D(7,5,20,22) -23.9171 -DE/DX = 0.0 ! ! D80 D(12,5,20,14) 19.3102 -DE/DX = 0.0 ! ! D81 D(12,5,20,19) -38.3237 -DE/DX = 0.0 ! ! D82 D(12,5,20,22) 93.4935 -DE/DX = 0.0 ! ! D83 D(17,5,20,14) 179.6008 -DE/DX = 0.0 ! ! D84 D(17,5,20,19) 121.9669 -DE/DX = 0.0 ! ! D85 D(17,5,20,22) -106.2159 -DE/DX = 0.0 ! ! D86 D(1,6,15,7) 153.5527 -DE/DX = 0.0 ! ! D87 D(1,6,15,12) 91.5056 -DE/DX = 0.0 ! ! D88 D(1,6,15,16) 0.0248 -DE/DX = 0.0 ! ! D89 D(1,6,15,20) 112.6395 -DE/DX = 0.0 ! ! D90 D(8,6,15,7) -82.179 -DE/DX = 0.0 ! ! D91 D(8,6,15,12) -144.2261 -DE/DX = 0.0 ! ! D92 D(8,6,15,16) 124.2931 -DE/DX = 0.0 ! ! D93 D(8,6,15,20) -123.0921 -DE/DX = 0.0 ! ! D94 D(15,6,17,5) 59.127 -DE/DX = 0.0 ! ! D95 D(3,9,11,19) -74.5377 -DE/DX = 0.0 ! ! D96 D(3,9,11,21) -42.3803 -DE/DX = 0.0 ! ! D97 D(3,9,11,23) -20.793 -DE/DX = 0.0 ! ! D98 D(10,9,11,19) 169.4314 -DE/DX = 0.0 ! ! D99 D(10,9,11,21) -158.4112 -DE/DX = 0.0 ! ! D100 D(10,9,11,23) -136.8239 -DE/DX = 0.0 ! ! D101 D(12,9,11,19) 51.3642 -DE/DX = 0.0 ! ! D102 D(12,9,11,21) 83.5216 -DE/DX = 0.0 ! ! D103 D(12,9,11,23) 105.1089 -DE/DX = 0.0 ! ! D104 D(16,9,11,19) -34.2819 -DE/DX = 0.0 ! ! D105 D(16,9,11,21) -2.1245 -DE/DX = 0.0 ! ! D106 D(16,9,11,23) 19.4628 -DE/DX = 0.0 ! ! D107 D(3,9,12,5) -0.006 -DE/DX = 0.0 ! ! D108 D(3,9,12,13) -119.6965 -DE/DX = 0.0 ! ! D109 D(3,9,12,14) 123.9848 -DE/DX = 0.0 ! ! D110 D(3,9,12,15) 43.5416 -DE/DX = 0.0 ! ! D111 D(10,9,12,5) 119.6691 -DE/DX = 0.0 ! ! D112 D(10,9,12,13) -0.0214 -DE/DX = 0.0 ! ! D113 D(10,9,12,14) -116.3401 -DE/DX = 0.0 ! ! D114 D(10,9,12,15) 163.2168 -DE/DX = 0.0 ! ! D115 D(11,9,12,5) -124.0301 -DE/DX = 0.0 ! ! D116 D(11,9,12,13) 116.2794 -DE/DX = 0.0 ! ! D117 D(11,9,12,14) -0.0394 -DE/DX = 0.0 ! ! D118 D(11,9,12,15) -80.4825 -DE/DX = 0.0 ! ! D119 D(16,9,12,5) -43.5564 -DE/DX = 0.0 ! ! D120 D(16,9,12,13) -163.2469 -DE/DX = 0.0 ! ! D121 D(16,9,12,14) 80.4344 -DE/DX = 0.0 ! ! D122 D(16,9,12,15) -0.0087 -DE/DX = 0.0 ! ! D123 D(10,9,16,1) -49.7092 -DE/DX = 0.0 ! ! D124 D(10,9,16,4) 14.8959 -DE/DX = 0.0 ! ! D125 D(10,9,16,15) -138.6853 -DE/DX = 0.0 ! ! D126 D(10,9,16,18) -4.7974 -DE/DX = 0.0 ! ! D127 D(10,9,16,21) 114.2445 -DE/DX = 0.0 ! ! D128 D(11,9,16,1) -160.5922 -DE/DX = 0.0 ! ! D129 D(11,9,16,4) -95.9872 -DE/DX = 0.0 ! ! D130 D(11,9,16,15) 110.4316 -DE/DX = 0.0 ! ! D131 D(11,9,16,18) -115.6804 -DE/DX = 0.0 ! ! D132 D(11,9,16,21) 3.3615 -DE/DX = 0.0 ! ! D133 D(12,9,16,1) 88.9937 -DE/DX = 0.0 ! ! D134 D(12,9,16,4) 153.5987 -DE/DX = 0.0 ! ! D135 D(12,9,16,15) 0.0175 -DE/DX = 0.0 ! ! D136 D(12,9,16,18) 133.9055 -DE/DX = 0.0 ! ! D137 D(12,9,16,21) -107.0527 -DE/DX = 0.0 ! ! D138 D(9,11,19,14) -53.7886 -DE/DX = 0.0 ! ! D139 D(9,11,19,20) -18.6055 -DE/DX = 0.0 ! ! D140 D(23,11,19,14) -172.7515 -DE/DX = 0.0 ! ! D141 D(23,11,19,20) -137.5684 -DE/DX = 0.0 ! ! D142 D(9,11,21,3) 26.765 -DE/DX = 0.0 ! ! D143 D(9,11,21,16) 4.0068 -DE/DX = 0.0 ! ! D144 D(5,12,14,19) 74.5306 -DE/DX = 0.0 ! ! D145 D(5,12,14,20) 42.3538 -DE/DX = 0.0 ! ! D146 D(5,12,14,22) 20.7551 -DE/DX = 0.0 ! ! D147 D(9,12,14,19) -51.3541 -DE/DX = 0.0 ! ! D148 D(9,12,14,20) -83.5309 -DE/DX = 0.0 ! ! D149 D(9,12,14,22) -105.1297 -DE/DX = 0.0 ! ! D150 D(13,12,14,19) -169.4271 -DE/DX = 0.0 ! ! D151 D(13,12,14,20) 158.3961 -DE/DX = 0.0 ! ! D152 D(13,12,14,22) 136.7973 -DE/DX = 0.0 ! ! D153 D(15,12,14,19) 34.2778 -DE/DX = 0.0 ! ! D154 D(15,12,14,20) 2.101 -DE/DX = 0.0 ! ! D155 D(15,12,14,22) -19.4977 -DE/DX = 0.0 ! ! D156 D(9,12,15,6) -88.9944 -DE/DX = 0.0 ! ! D157 D(9,12,15,7) -153.6037 -DE/DX = 0.0 ! ! D158 D(9,12,15,16) 0.0175 -DE/DX = 0.0 ! ! D159 D(9,12,15,17) -133.8371 -DE/DX = 0.0 ! ! D160 D(9,12,15,20) 107.0965 -DE/DX = 0.0 ! ! D161 D(13,12,15,6) 49.7182 -DE/DX = 0.0 ! ! D162 D(13,12,15,7) -14.8911 -DE/DX = 0.0 ! ! D163 D(13,12,15,16) 138.7301 -DE/DX = 0.0 ! ! D164 D(13,12,15,17) 4.8755 -DE/DX = 0.0 ! ! D165 D(13,12,15,20) -114.1909 -DE/DX = 0.0 ! ! D166 D(14,12,15,6) 160.5853 -DE/DX = 0.0 ! ! D167 D(14,12,15,7) 95.9759 -DE/DX = 0.0 ! ! D168 D(14,12,15,16) -110.4028 -DE/DX = 0.0 ! ! D169 D(14,12,15,17) 115.7425 -DE/DX = 0.0 ! ! D170 D(14,12,15,20) -3.3238 -DE/DX = 0.0 ! ! D171 D(12,14,19,11) 53.7867 -DE/DX = 0.0 ! ! D172 D(12,14,19,21) 18.6363 -DE/DX = 0.0 ! ! D173 D(22,14,19,11) 172.7239 -DE/DX = 0.0 ! ! D174 D(22,14,19,21) 137.5735 -DE/DX = 0.0 ! ! D175 D(12,14,20,5) -26.7599 -DE/DX = 0.0 ! ! D176 D(12,14,20,15) -3.9628 -DE/DX = 0.0 ! ! D177 D(5,15,16,1) -27.084 -DE/DX = 0.0 ! ! D178 D(5,15,16,3) -0.0291 -DE/DX = 0.0 ! ! D179 D(5,15,16,4) 0.2939 -DE/DX = 0.0 ! ! D180 D(5,15,16,9) 27.0208 -DE/DX = 0.0 ! ! D181 D(5,15,16,18) -102.7934 -DE/DX = 0.0 ! ! D182 D(5,15,16,21) 106.1235 -DE/DX = 0.0 ! ! D183 D(6,15,16,1) -0.0131 -DE/DX = 0.0 ! ! D184 D(6,15,16,3) 27.0418 -DE/DX = 0.0 ! ! D185 D(6,15,16,4) 27.3648 -DE/DX = 0.0 ! ! D186 D(6,15,16,9) 54.0917 -DE/DX = 0.0 ! ! D187 D(6,15,16,18) -75.7225 -DE/DX = 0.0 ! ! D188 D(6,15,16,21) 133.1944 -DE/DX = 0.0 ! ! D189 D(7,15,16,1) -27.4403 -DE/DX = 0.0 ! ! D190 D(7,15,16,3) -0.3854 -DE/DX = 0.0 ! ! D191 D(7,15,16,4) -0.0624 -DE/DX = 0.0 ! ! D192 D(7,15,16,9) 26.6645 -DE/DX = 0.0 ! ! D193 D(7,15,16,18) -103.1497 -DE/DX = 0.0 ! ! D194 D(7,15,16,21) 105.7672 -DE/DX = 0.0 ! ! D195 D(12,15,16,1) -54.1142 -DE/DX = 0.0 ! ! D196 D(12,15,16,3) -27.0593 -DE/DX = 0.0 ! ! D197 D(12,15,16,4) -26.7363 -DE/DX = 0.0 ! ! D198 D(12,15,16,9) -0.0094 -DE/DX = 0.0 ! ! D199 D(12,15,16,18) -129.8236 -DE/DX = 0.0 ! ! D200 D(12,15,16,21) 79.0933 -DE/DX = 0.0 ! ! D201 D(17,15,16,1) 75.6498 -DE/DX = 0.0 ! ! D202 D(17,15,16,3) 102.7047 -DE/DX = 0.0 ! ! D203 D(17,15,16,4) 103.0277 -DE/DX = 0.0 ! ! D204 D(17,15,16,9) 129.7546 -DE/DX = 0.0 ! ! D205 D(17,15,16,18) -0.0596 -DE/DX = 0.0 ! ! D206 D(17,15,16,21) -151.1427 -DE/DX = 0.0 ! ! D207 D(20,15,16,1) -133.214 -DE/DX = 0.0 ! ! D208 D(20,15,16,3) -106.1591 -DE/DX = 0.0 ! ! D209 D(20,15,16,4) -105.8361 -DE/DX = 0.0 ! ! D210 D(20,15,16,9) -79.1091 -DE/DX = 0.0 ! ! D211 D(20,15,16,18) 151.0766 -DE/DX = 0.0 ! ! D212 D(20,15,16,21) -0.0065 -DE/DX = 0.0 ! ! D213 D(6,15,20,14) -15.7674 -DE/DX = 0.0 ! ! D214 D(6,15,20,19) -104.6173 -DE/DX = 0.0 ! ! D215 D(6,15,20,22) 75.4855 -DE/DX = 0.0 ! ! D216 D(7,15,20,14) -45.5942 -DE/DX = 0.0 ! ! D217 D(7,15,20,19) -134.4441 -DE/DX = 0.0 ! ! D218 D(7,15,20,22) 45.6587 -DE/DX = 0.0 ! ! D219 D(12,15,20,14) 1.5295 -DE/DX = 0.0 ! ! D220 D(12,15,20,19) -87.3204 -DE/DX = 0.0 ! ! D221 D(12,15,20,22) 92.7824 -DE/DX = 0.0 ! ! D222 D(16,15,20,14) 89.3915 -DE/DX = 0.0 ! ! D223 D(16,15,20,19) 0.5416 -DE/DX = 0.0 ! ! D224 D(16,15,20,22) -179.3556 -DE/DX = 0.0 ! ! D225 D(17,15,20,14) -117.5353 -DE/DX = 0.0 ! ! D226 D(17,15,20,19) 153.6148 -DE/DX = 0.0 ! ! D227 D(17,15,20,22) -26.2824 -DE/DX = 0.0 ! ! D228 D(1,16,21,11) 15.7057 -DE/DX = 0.0 ! ! D229 D(1,16,21,19) 104.6171 -DE/DX = 0.0 ! ! D230 D(1,16,21,23) -75.4887 -DE/DX = 0.0 ! ! D231 D(4,16,21,11) 45.5764 -DE/DX = 0.0 ! ! D232 D(4,16,21,19) 134.4878 -DE/DX = 0.0 ! ! D233 D(4,16,21,23) -45.6181 -DE/DX = 0.0 ! ! D234 D(9,16,21,11) -1.547 -DE/DX = 0.0 ! ! D235 D(9,16,21,19) 87.3645 -DE/DX = 0.0 ! ! D236 D(9,16,21,23) -92.7414 -DE/DX = 0.0 ! ! D237 D(15,16,21,11) -89.4421 -DE/DX = 0.0 ! ! D238 D(15,16,21,19) -0.5307 -DE/DX = 0.0 ! ! D239 D(15,16,21,23) 179.3634 -DE/DX = 0.0 ! ! D240 D(18,16,21,11) 117.5287 -DE/DX = 0.0 ! ! D241 D(18,16,21,19) -153.5599 -DE/DX = 0.0 ! ! D242 D(18,16,21,23) 26.3342 -DE/DX = 0.0 ! ! D243 D(11,19,20,5) 8.8838 -DE/DX = 0.0 ! ! D244 D(11,19,20,15) 62.0427 -DE/DX = 0.0 ! ! D245 D(11,19,20,22) -118.0385 -DE/DX = 0.0 ! ! D246 D(21,19,20,5) -54.0324 -DE/DX = 0.0 ! ! D247 D(21,19,20,15) -0.8735 -DE/DX = 0.0 ! ! D248 D(21,19,20,22) 179.0453 -DE/DX = 0.0 ! ! D249 D(14,19,21,3) -8.9394 -DE/DX = 0.0 ! ! D250 D(14,19,21,16) -62.0832 -DE/DX = 0.0 ! ! D251 D(14,19,21,23) 118.0004 -DE/DX = 0.0 ! ! D252 D(20,19,21,3) 54.0132 -DE/DX = 0.0 ! ! D253 D(20,19,21,16) 0.8695 -DE/DX = 0.0 ! ! D254 D(20,19,21,23) -179.0469 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305274 0.696632 -0.664129 2 1 0 -2.912146 1.252692 -1.393014 3 6 0 -1.369498 1.354577 0.133419 4 1 0 -1.211126 2.440344 0.028554 5 6 0 -1.368057 -1.355470 0.135012 6 6 0 -2.304557 -0.699495 -0.663300 7 1 0 -1.208352 -2.441182 0.031491 8 1 0 -2.910788 -1.257047 -1.391582 9 6 0 -0.965709 0.761510 1.438850 10 1 0 -1.693311 1.131100 2.214662 11 1 0 0.044982 1.146602 1.744729 12 6 0 -0.964819 -0.760407 1.439733 13 1 0 -1.691699 -1.129866 2.216247 14 1 0 0.046511 -1.144027 1.745358 15 6 0 0.293742 -0.705207 -1.099764 16 6 0 0.293109 0.704990 -1.099998 17 1 0 -0.063754 -1.347565 -1.908085 18 1 0 -0.064134 1.346737 -1.908931 19 8 0 2.078621 0.000887 0.274106 20 6 0 1.426715 -1.139280 -0.237884 21 6 0 1.425626 1.140305 -0.238111 22 8 0 1.886944 -2.218110 0.099833 23 8 0 1.884747 2.219690 0.099370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099441 0.000000 3 C 1.394508 2.172589 0.000000 4 H 2.171981 2.514925 1.102256 0.000000 5 C 2.393350 3.394346 2.710048 3.800548 0.000000 6 C 1.396127 2.170871 2.393388 3.396004 1.394502 7 H 3.396028 4.310085 3.800545 4.881528 1.102268 8 H 2.170874 2.509739 3.394375 4.310027 2.172601 9 C 2.494226 3.471215 1.489605 2.206274 2.518626 10 H 2.975012 3.809944 2.118105 2.593393 3.257877 11 H 3.395405 4.312922 2.154142 2.489343 3.293665 12 C 2.888948 3.983605 2.518607 3.506694 1.489630 13 H 3.465420 4.493644 3.257981 4.214658 2.118296 14 H 3.837258 4.934298 3.293395 4.168547 2.153816 15 C 2.984932 3.767902 2.920585 3.664999 2.170044 16 C 2.634701 3.264889 2.169687 2.558868 2.920654 17 H 3.278808 3.891012 3.629638 4.406278 2.423946 18 H 2.644783 2.895891 2.423887 2.503081 3.630405 19 O 4.536836 5.408703 3.706992 4.102886 3.706567 20 C 4.180909 5.087394 3.765102 4.454537 2.827816 21 C 3.781264 4.490290 2.827838 2.951893 3.764676 22 O 5.162756 6.107890 4.834215 5.595025 3.367553 23 O 4.523153 5.115905 3.367445 3.104533 4.833609 6 7 8 9 10 6 C 0.000000 7 H 2.172067 0.000000 8 H 1.099443 2.515075 0.000000 9 C 2.888958 3.506675 3.983622 0.000000 10 H 3.465164 4.214573 4.493383 1.126004 0.000000 11 H 3.837578 4.168720 4.934628 1.123991 1.800761 12 C 2.494265 2.206232 3.471281 1.521917 2.170026 13 H 2.975332 2.593518 3.810352 2.169956 2.260967 14 H 3.395108 2.488902 4.312630 2.179360 2.902314 15 C 2.634709 2.559225 3.264767 3.190930 4.278530 16 C 2.985155 3.665113 3.768231 2.834354 3.887725 17 H 2.643990 2.503609 2.894922 4.057547 5.079003 18 H 3.279962 4.407131 3.892400 3.516101 4.439002 19 O 4.536685 4.102043 5.408430 3.347106 4.389830 20 C 3.781108 2.951456 4.489858 3.485417 4.572108 21 C 4.180899 4.453940 5.087463 2.945194 3.967864 22 O 4.522968 3.104076 5.115290 4.336903 5.339282 23 O 5.162709 5.594247 6.108010 3.470676 4.296741 11 12 13 14 15 11 H 0.000000 12 C 2.179313 0.000000 13 H 2.901844 1.125979 0.000000 14 H 2.290630 1.123992 1.800919 0.000000 15 C 3.403265 2.834796 3.888218 2.889360 0.000000 16 C 2.889474 3.190612 4.278275 3.402312 1.410197 17 H 4.424448 3.516327 4.439337 3.660769 1.092616 18 H 3.660764 4.057689 5.079333 4.423797 2.234569 19 O 2.758819 3.346757 4.389286 2.757696 2.360483 20 C 3.326439 2.945739 3.968294 2.416244 1.488248 21 C 2.416169 3.484551 4.571134 3.324798 2.330134 22 O 4.173702 3.471711 4.297693 2.692322 2.503238 23 O 2.691367 4.335617 5.337758 4.171688 3.538960 16 17 18 19 20 16 C 0.000000 17 H 2.234578 0.000000 18 H 1.092627 2.694302 0.000000 19 O 2.360503 3.342162 3.341910 0.000000 20 C 2.330158 2.248210 3.345939 1.409644 0.000000 21 C 1.488269 3.346127 2.248031 1.409624 2.279585 22 O 3.538986 2.931689 4.533208 2.234068 1.220548 23 O 2.503220 4.533413 2.931460 2.234101 3.406789 21 22 23 21 C 0.000000 22 O 3.406754 0.000000 23 O 1.220556 4.437801 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306396 0.697143 -0.663862 2 1 0 -2.913305 1.253393 -1.392572 3 6 0 -1.370284 1.354818 0.133514 4 1 0 -1.211683 2.440555 0.028685 5 6 0 -1.369473 -1.355229 0.134929 6 6 0 -2.306002 -0.698983 -0.663125 7 1 0 -1.210044 -2.440972 0.031299 8 1 0 -2.912530 -1.256346 -1.391305 9 6 0 -0.966334 0.761571 1.438814 10 1 0 -1.693672 1.131280 2.214817 11 1 0 0.044517 1.146408 1.744487 12 6 0 -0.965798 -0.760346 1.439597 13 1 0 -1.692586 -1.129686 2.216253 14 1 0 0.045512 -1.144222 1.744965 15 6 0 0.292195 -0.705271 -1.100184 16 6 0 0.291890 0.704926 -1.100326 17 1 0 -0.065635 -1.347493 -1.908466 18 1 0 -0.065389 1.346809 -1.909135 19 8 0 2.077552 0.000317 0.273323 20 6 0 1.425264 -1.139664 -0.238592 21 6 0 1.424706 1.139921 -0.238669 22 8 0 1.885319 -2.218624 0.098949 23 8 0 1.884154 2.219177 0.098778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200229 0.8811535 0.6756680 ********************************************************************** 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 -- -1.55559 -1.45686 -1.44455 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19033 -1.18107 -0.97161 -0.89234 -0.86955 Alpha occ. eigenvalues -- -0.83226 -0.81025 -0.67971 -0.66428 -0.65440 Alpha occ. eigenvalues -- -0.64678 -0.63204 -0.59053 -0.58334 -0.57028 Alpha occ. eigenvalues -- -0.55532 -0.54825 -0.54277 -0.52977 -0.52330 Alpha occ. eigenvalues -- -0.48029 -0.46971 -0.45531 -0.45530 -0.44551 Alpha occ. eigenvalues -- -0.43243 -0.42543 -0.36671 -0.34280 Alpha virt. eigenvalues -- -0.04040 -0.02013 0.03384 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06701 0.09316 0.10607 0.11565 0.11888 Alpha virt. eigenvalues -- 0.12347 0.12756 0.13244 0.13831 0.14314 Alpha virt. eigenvalues -- 0.14674 0.14738 0.15450 0.15535 0.15765 Alpha virt. eigenvalues -- 0.15897 0.16386 0.17565 0.18171 0.19088 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148918 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859956 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080487 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861902 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080525 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148915 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861889 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859955 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151581 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897005 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892474 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151567 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.896966 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892503 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205387 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205286 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829417 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829444 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264476 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677323 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677348 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263332 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263342 Mulliken atomic charges: 1 1 C -0.148918 2 H 0.140044 3 C -0.080487 4 H 0.138098 5 C -0.080525 6 C -0.148915 7 H 0.138111 8 H 0.140045 9 C -0.151581 10 H 0.102995 11 H 0.107526 12 C -0.151567 13 H 0.103034 14 H 0.107497 15 C -0.205387 16 C -0.205286 17 H 0.170583 18 H 0.170556 19 O -0.264476 20 C 0.322677 21 C 0.322652 22 O -0.263332 23 O -0.263342 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008874 3 C 0.057611 5 C 0.057586 6 C -0.008869 9 C 0.058939 12 C 0.058963 15 C -0.034804 16 C -0.034730 19 O -0.264476 20 C 0.322677 21 C 0.322652 22 O -0.263332 23 O -0.263342 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2692 Y= -0.0009 Z= -1.7814 Tot= 5.5622 N-N= 4.705882896618D+02 E-N=-8.433255461088D+02 KE=-4.715157390093D+01 1|1|UNPC-CHWS-LAP18|FTS|RAM1|ZDO|C10H10O3|JC808|23-Mar-2011|0||# opt=( ts,modredundant,noeigen) am1 geom=connectivity||Title Card Required||0 ,1|C,-2.3052744427,0.6966318374,-0.6641288969|H,-2.9121463408,1.252691 7754,-1.3930144332|C,-1.3694977866,1.3545768213,0.1334187624|H,-1.2111 256729,2.4403438716,0.0285544953|C,-1.3680570172,-1.3554699073,0.13501 24425|C,-2.3045566451,-0.6994948332,-0.6632996656|H,-1.2083518364,-2.4 411823948,0.0314906035|H,-2.910788103,-1.2570467536,-1.3915817304|C,-0 .9657091482,0.7615097717,1.4388496037|H,-1.6933108313,1.1311000163,2.2 146618794|H,0.0449823734,1.1466018034,1.7447287706|C,-0.9648189662,-0. 7604071149,1.439733485|H,-1.691699265,-1.1298656337,2.2162470236|H,0.0 465105238,-1.1440273797,1.745357938|C,0.2937423665,-0.7052070735,-1.09 97636948|C,0.2931090503,0.7049900652,-1.0999980477|H,-0.0637535358,-1. 3475650032,-1.9080845092|H,-0.0641343997,1.3467366067,-1.9089311641|O, 2.0786211161,0.0008873253,0.2741057282|C,1.4267153027,-1.1392797666,-0 .2378838909|C,1.4256264706,1.1403051837,-0.2381108056|O,1.8869435806,- 2.2181103609,0.0998334509|O,1.8847465968,2.2196901734,0.0993699453||Ve rsion=IA32W-G09RevB.01|State=1-A|HF=-0.0504186|RMSD=6.130e-009|RMSF=1. 070e-004|Dipole=-2.0729137,-0.0008943,-0.7013435|PG=C01 [X(C10H10O3)]| |@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 23 18:18:10 2011.