Entering Link 1 = C:\G09W\l1.exe PID= 416. 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 09-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\endo-exo\exo_opt2.chk ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- exo_opt2 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30658 -0.69893 -0.66323 H -2.91493 -1.25562 -1.39048 C -2.30692 0.69784 -0.66367 H -2.91561 1.25375 -1.39122 C -1.37034 -1.35556 0.13469 H -1.21103 -2.44135 0.03155 C -1.3709 1.35546 0.13376 H -1.21235 2.44127 0.02984 C -0.96575 -0.76053 1.43917 H 0.04503 -1.14522 1.74535 H -1.69282 -1.12983 2.21586 C -0.9659 0.76157 1.4386 H -1.69281 1.13136 2.21519 H 0.04488 1.14666 1.74428 C 0.29208 -0.70516 -1.09975 H -0.0662 -1.34717 -1.90795 C 0.29206 0.70499 -1.09984 H -0.06609 1.34689 -1.90825 O 2.07727 0.00006 0.27395 C 1.42516 -1.13982 -0.23838 C 1.42506 1.13984 -0.23848 O 1.88609 -2.21874 0.09803 O 1.8859 2.21882 0.09786 The following ModRedundant input section has been read: B 5 15 F B 7 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 estimate D2E/DX2 ! ! R2 R(1,3) 1.3968 estimate D2E/DX2 ! ! R3 R(1,5) 1.3944 estimate D2E/DX2 ! ! R4 R(1,15) 2.6351 estimate D2E/DX2 ! ! R5 R(1,16) 2.6436 estimate D2E/DX2 ! ! R6 R(3,4) 1.0995 estimate D2E/DX2 ! ! R7 R(3,7) 1.3944 estimate D2E/DX2 ! ! R8 R(3,17) 2.6353 estimate D2E/DX2 ! ! R9 R(3,18) 2.6442 estimate D2E/DX2 ! ! R10 R(5,6) 1.1023 estimate D2E/DX2 ! ! R11 R(5,9) 1.4898 estimate D2E/DX2 ! ! R12 R(5,15) 2.1704 Frozen ! ! R13 R(5,16) 2.4235 estimate D2E/DX2 ! ! R14 R(6,15) 2.56 estimate D2E/DX2 ! ! R15 R(7,8) 1.1022 estimate D2E/DX2 ! ! R16 R(7,12) 1.4897 estimate D2E/DX2 ! ! R17 R(7,17) 2.1703 Frozen ! ! R18 R(7,18) 2.4233 estimate D2E/DX2 ! ! R19 R(8,17) 2.5601 estimate D2E/DX2 ! ! R20 R(9,10) 1.124 estimate D2E/DX2 ! ! R21 R(9,11) 1.1262 estimate D2E/DX2 ! ! R22 R(9,12) 1.5221 estimate D2E/DX2 ! ! R23 R(10,19) 2.758 estimate D2E/DX2 ! ! R24 R(10,20) 2.4166 estimate D2E/DX2 ! ! R25 R(10,22) 2.6936 estimate D2E/DX2 ! ! R26 R(12,13) 1.1262 estimate D2E/DX2 ! ! R27 R(12,14) 1.124 estimate D2E/DX2 ! ! R28 R(14,19) 2.7581 estimate D2E/DX2 ! ! R29 R(14,21) 2.4158 estimate D2E/DX2 ! ! R30 R(14,23) 2.6925 estimate D2E/DX2 ! ! R31 R(15,16) 1.0926 estimate D2E/DX2 ! ! R32 R(15,17) 1.4102 estimate D2E/DX2 ! ! R33 R(15,20) 1.4882 estimate D2E/DX2 ! ! R34 R(17,18) 1.0926 estimate D2E/DX2 ! ! R35 R(17,21) 1.4882 estimate D2E/DX2 ! ! R36 R(19,20) 1.4096 estimate D2E/DX2 ! ! R37 R(19,21) 1.4096 estimate D2E/DX2 ! ! R38 R(20,22) 1.2205 estimate D2E/DX2 ! ! R39 R(21,23) 1.2205 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.396 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.7686 estimate D2E/DX2 ! ! A3 A(2,1,15) 115.7781 estimate D2E/DX2 ! ! A4 A(2,1,16) 91.9095 estimate D2E/DX2 ! ! A5 A(3,1,5) 118.1148 estimate D2E/DX2 ! ! A6 A(3,1,15) 90.1464 estimate D2E/DX2 ! ! A7 A(3,1,16) 104.1977 estimate D2E/DX2 ! ! A8 A(1,3,4) 120.3947 estimate D2E/DX2 ! ! A9 A(1,3,7) 118.1154 estimate D2E/DX2 ! ! A10 A(1,3,17) 90.1445 estimate D2E/DX2 ! ! A11 A(1,3,18) 104.2057 estimate D2E/DX2 ! ! A12 A(4,3,7) 120.7691 estimate D2E/DX2 ! ! A13 A(4,3,17) 115.7905 estimate D2E/DX2 ! ! A14 A(4,3,18) 91.925 estimate D2E/DX2 ! ! A15 A(1,5,6) 120.488 estimate D2E/DX2 ! ! A16 A(1,5,9) 119.6908 estimate D2E/DX2 ! ! A17 A(6,5,9) 115.8571 estimate D2E/DX2 ! ! A18 A(6,5,16) 81.1857 estimate D2E/DX2 ! ! A19 A(9,5,15) 99.8067 estimate D2E/DX2 ! ! A20 A(9,5,16) 126.1928 estimate D2E/DX2 ! ! A21 A(3,7,8) 120.4779 estimate D2E/DX2 ! ! A22 A(3,7,12) 119.6942 estimate D2E/DX2 ! ! A23 A(8,7,12) 115.8608 estimate D2E/DX2 ! ! A24 A(8,7,18) 81.1747 estimate D2E/DX2 ! ! A25 A(12,7,17) 99.7911 estimate D2E/DX2 ! ! A26 A(12,7,18) 126.1763 estimate D2E/DX2 ! ! A27 A(5,9,10) 110.2451 estimate D2E/DX2 ! ! A28 A(5,9,11) 107.3126 estimate D2E/DX2 ! ! A29 A(5,9,12) 113.5189 estimate D2E/DX2 ! ! A30 A(10,9,11) 106.2882 estimate D2E/DX2 ! ! A31 A(10,9,12) 110.0256 estimate D2E/DX2 ! ! A32 A(11,9,12) 109.1553 estimate D2E/DX2 ! ! A33 A(9,10,19) 112.0347 estimate D2E/DX2 ! ! A34 A(9,10,20) 106.8098 estimate D2E/DX2 ! ! A35 A(9,10,22) 125.7635 estimate D2E/DX2 ! ! A36 A(19,10,22) 48.3637 estimate D2E/DX2 ! ! A37 A(7,12,9) 113.5162 estimate D2E/DX2 ! ! A38 A(7,12,13) 107.3144 estimate D2E/DX2 ! ! A39 A(7,12,14) 110.2487 estimate D2E/DX2 ! ! A40 A(9,12,13) 109.1574 estimate D2E/DX2 ! ! A41 A(9,12,14) 110.0242 estimate D2E/DX2 ! ! A42 A(13,12,14) 106.2849 estimate D2E/DX2 ! ! A43 A(12,14,19) 112.0389 estimate D2E/DX2 ! ! A44 A(12,14,21) 106.8327 estimate D2E/DX2 ! ! A45 A(12,14,23) 125.8032 estimate D2E/DX2 ! ! A46 A(19,14,23) 48.3727 estimate D2E/DX2 ! ! A47 A(1,15,6) 49.4097 estimate D2E/DX2 ! ! A48 A(1,15,17) 89.8643 estimate D2E/DX2 ! ! A49 A(1,15,20) 130.9699 estimate D2E/DX2 ! ! A50 A(5,15,17) 107.4393 estimate D2E/DX2 ! ! A51 A(5,15,20) 99.582 estimate D2E/DX2 ! ! A52 A(6,15,16) 74.6826 estimate D2E/DX2 ! ! A53 A(6,15,17) 132.7048 estimate D2E/DX2 ! ! A54 A(6,15,20) 89.6097 estimate D2E/DX2 ! ! A55 A(16,15,17) 125.9837 estimate D2E/DX2 ! ! A56 A(16,15,20) 120.411 estimate D2E/DX2 ! ! A57 A(17,15,20) 106.9846 estimate D2E/DX2 ! ! A58 A(3,17,8) 49.4037 estimate D2E/DX2 ! ! A59 A(3,17,15) 89.8448 estimate D2E/DX2 ! ! A60 A(3,17,21) 130.9816 estimate D2E/DX2 ! ! A61 A(7,17,15) 107.4384 estimate D2E/DX2 ! ! A62 A(7,17,21) 99.601 estimate D2E/DX2 ! ! A63 A(8,17,15) 132.7022 estimate D2E/DX2 ! ! A64 A(8,17,18) 74.6584 estimate D2E/DX2 ! ! A65 A(8,17,21) 89.6452 estimate D2E/DX2 ! ! A66 A(15,17,18) 125.9823 estimate D2E/DX2 ! ! A67 A(15,17,21) 106.9867 estimate D2E/DX2 ! ! A68 A(18,17,21) 120.4065 estimate D2E/DX2 ! ! A69 A(10,19,14) 49.0999 estimate D2E/DX2 ! ! A70 A(10,19,21) 100.881 estimate D2E/DX2 ! ! A71 A(14,19,20) 100.8962 estimate D2E/DX2 ! ! A72 A(20,19,21) 107.9189 estimate D2E/DX2 ! ! A73 A(10,20,15) 92.3469 estimate D2E/DX2 ! ! A74 A(15,20,19) 109.0512 estimate D2E/DX2 ! ! A75 A(15,20,22) 134.8488 estimate D2E/DX2 ! ! A76 A(19,20,22) 116.0998 estimate D2E/DX2 ! ! A77 A(14,21,17) 92.345 estimate D2E/DX2 ! ! A78 A(17,21,19) 109.05 estimate D2E/DX2 ! ! A79 A(17,21,23) 134.8509 estimate D2E/DX2 ! ! A80 A(19,21,23) 116.0989 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0047 estimate D2E/DX2 ! ! D2 D(2,1,3,7) -170.344 estimate D2E/DX2 ! ! D3 D(2,1,3,17) -120.3856 estimate D2E/DX2 ! ! D4 D(2,1,3,18) -100.8699 estimate D2E/DX2 ! ! D5 D(5,1,3,4) 170.3542 estimate D2E/DX2 ! ! D6 D(5,1,3,7) 0.0055 estimate D2E/DX2 ! ! D7 D(5,1,3,17) 49.9639 estimate D2E/DX2 ! ! D8 D(5,1,3,18) 69.4797 estimate D2E/DX2 ! ! D9 D(15,1,3,4) 120.3817 estimate D2E/DX2 ! ! D10 D(15,1,3,7) -49.967 estimate D2E/DX2 ! ! D11 D(15,1,3,17) -0.0086 estimate D2E/DX2 ! ! D12 D(15,1,3,18) 19.5071 estimate D2E/DX2 ! ! D13 D(16,1,3,4) 100.8556 estimate D2E/DX2 ! ! D14 D(16,1,3,7) -69.4931 estimate D2E/DX2 ! ! D15 D(16,1,3,17) -19.5347 estimate D2E/DX2 ! ! D16 D(16,1,3,18) -0.0189 estimate D2E/DX2 ! ! D17 D(2,1,5,6) 1.3534 estimate D2E/DX2 ! ! D18 D(2,1,5,9) -155.3241 estimate D2E/DX2 ! ! D19 D(3,1,5,6) -168.9586 estimate D2E/DX2 ! ! D20 D(3,1,5,9) 34.3639 estimate D2E/DX2 ! ! D21 D(2,1,15,6) -82.1833 estimate D2E/DX2 ! ! D22 D(2,1,15,17) 124.2883 estimate D2E/DX2 ! ! D23 D(2,1,15,20) -123.0789 estimate D2E/DX2 ! ! D24 D(3,1,15,6) 153.5445 estimate D2E/DX2 ! ! D25 D(3,1,15,17) 0.0161 estimate D2E/DX2 ! ! D26 D(3,1,15,20) 112.6489 estimate D2E/DX2 ! ! D27 D(1,3,7,8) 168.9635 estimate D2E/DX2 ! ! D28 D(1,3,7,12) -34.3664 estimate D2E/DX2 ! ! D29 D(4,3,7,8) -1.3475 estimate D2E/DX2 ! ! D30 D(4,3,7,12) 155.3226 estimate D2E/DX2 ! ! D31 D(1,3,17,8) -153.5545 estimate D2E/DX2 ! ! D32 D(1,3,17,15) 0.0161 estimate D2E/DX2 ! ! D33 D(1,3,17,21) -112.6054 estimate D2E/DX2 ! ! D34 D(4,3,17,8) 82.1718 estimate D2E/DX2 ! ! D35 D(4,3,17,15) -124.2576 estimate D2E/DX2 ! ! D36 D(4,3,17,21) 123.1208 estimate D2E/DX2 ! ! D37 D(1,5,9,10) -156.8519 estimate D2E/DX2 ! ! D38 D(1,5,9,11) 87.8019 estimate D2E/DX2 ! ! D39 D(1,5,9,12) -32.895 estimate D2E/DX2 ! ! D40 D(6,5,9,10) 45.4275 estimate D2E/DX2 ! ! D41 D(6,5,9,11) -69.9188 estimate D2E/DX2 ! ! D42 D(6,5,9,12) 169.3844 estimate D2E/DX2 ! ! D43 D(15,5,9,10) -57.9763 estimate D2E/DX2 ! ! D44 D(15,5,9,11) -173.3226 estimate D2E/DX2 ! ! D45 D(15,5,9,12) 65.9806 estimate D2E/DX2 ! ! D46 D(16,5,9,10) -52.8299 estimate D2E/DX2 ! ! D47 D(16,5,9,11) -168.1762 estimate D2E/DX2 ! ! D48 D(16,5,9,12) 71.127 estimate D2E/DX2 ! ! D49 D(9,5,15,17) -61.3739 estimate D2E/DX2 ! ! D50 D(9,5,15,20) 49.9446 estimate D2E/DX2 ! ! D51 D(15,5,16,1) -110.5646 estimate D2E/DX2 ! ! D52 D(3,7,12,9) 32.8756 estimate D2E/DX2 ! ! D53 D(3,7,12,13) -87.8234 estimate D2E/DX2 ! ! D54 D(3,7,12,14) 156.8315 estimate D2E/DX2 ! ! D55 D(8,7,12,9) -169.414 estimate D2E/DX2 ! ! D56 D(8,7,12,13) 69.887 estimate D2E/DX2 ! ! D57 D(8,7,12,14) -45.4581 estimate D2E/DX2 ! ! D58 D(17,7,12,9) -66.0072 estimate D2E/DX2 ! ! D59 D(17,7,12,13) 173.2938 estimate D2E/DX2 ! ! D60 D(17,7,12,14) 57.9487 estimate D2E/DX2 ! ! D61 D(18,7,12,9) -71.1785 estimate D2E/DX2 ! ! D62 D(18,7,12,13) 168.1225 estimate D2E/DX2 ! ! D63 D(18,7,12,14) 52.7773 estimate D2E/DX2 ! ! D64 D(12,7,17,15) 61.4251 estimate D2E/DX2 ! ! D65 D(12,7,17,21) -49.903 estimate D2E/DX2 ! ! D66 D(17,7,18,3) 110.5317 estimate D2E/DX2 ! ! D67 D(5,9,10,19) 74.5964 estimate D2E/DX2 ! ! D68 D(5,9,10,20) 42.4347 estimate D2E/DX2 ! ! D69 D(5,9,10,22) 20.8816 estimate D2E/DX2 ! ! D70 D(11,9,10,19) -169.4138 estimate D2E/DX2 ! ! D71 D(11,9,10,20) 158.4246 estimate D2E/DX2 ! ! D72 D(11,9,10,22) 136.8715 estimate D2E/DX2 ! ! D73 D(12,9,10,19) -51.3569 estimate D2E/DX2 ! ! D74 D(12,9,10,20) -83.5186 estimate D2E/DX2 ! ! D75 D(12,9,10,22) -105.0717 estimate D2E/DX2 ! ! D76 D(5,9,12,7) 0.0137 estimate D2E/DX2 ! ! D77 D(5,9,12,13) 119.6684 estimate D2E/DX2 ! ! D78 D(5,9,12,14) -124.0641 estimate D2E/DX2 ! ! D79 D(10,9,12,7) 124.0899 estimate D2E/DX2 ! ! D80 D(10,9,12,13) -116.2555 estimate D2E/DX2 ! ! D81 D(10,9,12,14) 0.0121 estimate D2E/DX2 ! ! D82 D(11,9,12,7) -119.639 estimate D2E/DX2 ! ! D83 D(11,9,12,13) 0.0156 estimate D2E/DX2 ! ! D84 D(11,9,12,14) 116.2832 estimate D2E/DX2 ! ! D85 D(9,10,19,14) 53.7731 estimate D2E/DX2 ! ! D86 D(9,10,19,21) 18.6195 estimate D2E/DX2 ! ! D87 D(22,10,19,14) 172.7079 estimate D2E/DX2 ! ! D88 D(22,10,19,21) 137.5543 estimate D2E/DX2 ! ! D89 D(9,10,20,15) -3.9991 estimate D2E/DX2 ! ! D90 D(7,12,14,19) -74.614 estimate D2E/DX2 ! ! D91 D(7,12,14,21) -42.4464 estimate D2E/DX2 ! ! D92 D(7,12,14,23) -20.8866 estimate D2E/DX2 ! ! D93 D(9,12,14,19) 51.3374 estimate D2E/DX2 ! ! D94 D(9,12,14,21) 83.505 estimate D2E/DX2 ! ! D95 D(9,12,14,23) 105.0648 estimate D2E/DX2 ! ! D96 D(13,12,14,19) 169.3941 estimate D2E/DX2 ! ! D97 D(13,12,14,21) -158.4383 estimate D2E/DX2 ! ! D98 D(13,12,14,23) -136.8785 estimate D2E/DX2 ! ! D99 D(12,14,19,10) -53.7675 estimate D2E/DX2 ! ! D100 D(12,14,19,20) -18.5706 estimate D2E/DX2 ! ! D101 D(23,14,19,10) -172.7517 estimate D2E/DX2 ! ! D102 D(23,14,19,20) -137.5548 estimate D2E/DX2 ! ! D103 D(12,14,21,17) 4.0289 estimate D2E/DX2 ! ! D104 D(1,15,17,3) -0.0086 estimate D2E/DX2 ! ! D105 D(1,15,17,7) 27.0342 estimate D2E/DX2 ! ! D106 D(1,15,17,8) 27.3712 estimate D2E/DX2 ! ! D107 D(1,15,17,18) -75.64 estimate D2E/DX2 ! ! D108 D(1,15,17,21) 133.2199 estimate D2E/DX2 ! ! D109 D(5,15,17,3) -27.068 estimate D2E/DX2 ! ! D110 D(5,15,17,7) -0.0253 estimate D2E/DX2 ! ! D111 D(5,15,17,8) 0.3118 estimate D2E/DX2 ! ! D112 D(5,15,17,18) -102.6994 estimate D2E/DX2 ! ! D113 D(5,15,17,21) 106.1604 estimate D2E/DX2 ! ! D114 D(6,15,17,3) -27.4364 estimate D2E/DX2 ! ! D115 D(6,15,17,7) -0.3936 estimate D2E/DX2 ! ! D116 D(6,15,17,8) -0.0566 estimate D2E/DX2 ! ! D117 D(6,15,17,18) -103.0678 estimate D2E/DX2 ! ! D118 D(6,15,17,21) 105.7921 estimate D2E/DX2 ! ! D119 D(16,15,17,3) 75.6193 estimate D2E/DX2 ! ! D120 D(16,15,17,7) 102.662 estimate D2E/DX2 ! ! D121 D(16,15,17,8) 102.9991 estimate D2E/DX2 ! ! D122 D(16,15,17,18) -0.0121 estimate D2E/DX2 ! ! D123 D(16,15,17,21) -151.1522 estimate D2E/DX2 ! ! D124 D(20,15,17,3) -133.2318 estimate D2E/DX2 ! ! D125 D(20,15,17,7) -106.1891 estimate D2E/DX2 ! ! D126 D(20,15,17,8) -105.852 estimate D2E/DX2 ! ! D127 D(20,15,17,18) 151.1368 estimate D2E/DX2 ! ! D128 D(20,15,17,21) -0.0034 estimate D2E/DX2 ! ! D129 D(1,15,20,10) -15.7662 estimate D2E/DX2 ! ! D130 D(1,15,20,19) -104.6151 estimate D2E/DX2 ! ! D131 D(1,15,20,22) 75.554 estimate D2E/DX2 ! ! D132 D(5,15,20,10) -22.2565 estimate D2E/DX2 ! ! D133 D(5,15,20,19) -111.1054 estimate D2E/DX2 ! ! D134 D(5,15,20,22) 69.0637 estimate D2E/DX2 ! ! D135 D(6,15,20,10) -45.5788 estimate D2E/DX2 ! ! D136 D(6,15,20,19) -134.4278 estimate D2E/DX2 ! ! D137 D(6,15,20,22) 45.7413 estimate D2E/DX2 ! ! D138 D(16,15,20,10) -117.5007 estimate D2E/DX2 ! ! D139 D(16,15,20,19) 153.6504 estimate D2E/DX2 ! ! D140 D(16,15,20,22) -26.1805 estimate D2E/DX2 ! ! D141 D(17,15,20,10) 89.4197 estimate D2E/DX2 ! ! D142 D(17,15,20,19) 0.5707 estimate D2E/DX2 ! ! D143 D(17,15,20,22) -179.2602 estimate D2E/DX2 ! ! D144 D(3,17,21,14) 15.7166 estimate D2E/DX2 ! ! D145 D(3,17,21,19) 104.6014 estimate D2E/DX2 ! ! D146 D(3,17,21,23) -75.5697 estimate D2E/DX2 ! ! D147 D(7,17,21,14) 22.2335 estimate D2E/DX2 ! ! D148 D(7,17,21,19) 111.1183 estimate D2E/DX2 ! ! D149 D(7,17,21,23) -69.0528 estimate D2E/DX2 ! ! D150 D(8,17,21,14) 45.5616 estimate D2E/DX2 ! ! D151 D(8,17,21,19) 134.4463 estimate D2E/DX2 ! ! D152 D(8,17,21,23) -45.7248 estimate D2E/DX2 ! ! D153 D(15,17,21,14) -89.4498 estimate D2E/DX2 ! ! D154 D(15,17,21,19) -0.565 estimate D2E/DX2 ! ! D155 D(15,17,21,23) 179.2639 estimate D2E/DX2 ! ! D156 D(18,17,21,14) 117.4778 estimate D2E/DX2 ! ! D157 D(18,17,21,19) -153.6374 estimate D2E/DX2 ! ! D158 D(18,17,21,23) 26.1914 estimate D2E/DX2 ! ! D159 D(14,19,20,15) 62.0106 estimate D2E/DX2 ! ! D160 D(14,19,20,22) -118.1229 estimate D2E/DX2 ! ! D161 D(21,19,20,15) -0.9241 estimate D2E/DX2 ! ! D162 D(21,19,20,22) 178.9424 estimate D2E/DX2 ! ! D163 D(10,19,21,17) -62.0449 estimate D2E/DX2 ! ! D164 D(10,19,21,23) 118.0902 estimate D2E/DX2 ! ! D165 D(20,19,21,17) 0.922 estimate D2E/DX2 ! ! D166 D(20,19,21,23) -178.9429 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306580 -0.698932 -0.663232 2 1 0 -2.914928 -1.255619 -1.390475 3 6 0 -2.306922 0.697843 -0.663670 4 1 0 -2.915609 1.253755 -1.391220 5 6 0 -1.370335 -1.355555 0.134688 6 1 0 -1.211032 -2.441350 0.031549 7 6 0 -1.370905 1.355455 0.133765 8 1 0 -1.212348 2.441269 0.029839 9 6 0 -0.965751 -0.760528 1.439173 10 1 0 0.045027 -1.145224 1.745354 11 1 0 -1.692816 -1.129833 2.215857 12 6 0 -0.965896 0.761566 1.438600 13 1 0 -1.692810 1.131356 2.215194 14 1 0 0.044883 1.146660 1.744281 15 6 0 0.292082 -0.705164 -1.099751 16 1 0 -0.066199 -1.347173 -1.907951 17 6 0 0.292062 0.704991 -1.099844 18 1 0 -0.066090 1.346888 -1.908254 19 8 0 2.077273 0.000057 0.273946 20 6 0 1.425161 -1.139817 -0.238384 21 6 0 1.425059 1.139839 -0.238482 22 8 0 1.886087 -2.218742 0.098027 23 8 0 1.885898 2.218821 0.097858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396775 2.171159 0.000000 4 H 2.171144 2.509373 1.099484 0.000000 5 C 1.394412 2.172988 2.393954 3.394814 0.000000 6 H 2.172318 2.516222 3.396886 4.310876 1.102255 7 C 2.393992 3.394852 1.394448 2.173024 2.711010 8 H 3.396844 4.310806 2.172230 2.516088 3.801556 9 C 2.494339 3.471500 2.889210 3.983767 1.489774 10 H 3.395662 4.313577 3.838223 4.935439 2.154469 11 H 2.975154 3.809857 3.465429 4.493074 2.118067 12 C 2.889323 3.983895 2.494384 3.471528 2.519118 13 H 3.465834 4.493559 2.975386 3.810044 3.258408 14 H 3.838191 4.935394 3.395681 4.313623 3.294649 15 C 2.635077 3.266869 2.985535 3.769828 2.170364 16 H 2.643643 2.896794 3.278897 3.892425 2.423471 17 C 2.985727 3.770045 2.635340 3.267291 2.921212 18 H 3.279520 3.893201 2.644159 2.897543 3.630133 19 O 4.537076 5.410092 4.537312 5.410491 3.707166 20 C 3.781636 4.491893 4.181664 5.089254 2.828520 21 C 4.181701 5.089282 3.782040 4.492569 3.765697 22 O 4.524135 5.117909 5.164105 6.110022 3.369083 23 O 5.164244 6.110221 4.524715 5.118904 4.835347 6 7 8 9 10 6 H 0.000000 7 C 3.801544 0.000000 8 H 4.882619 1.102240 0.000000 9 C 2.206067 2.519052 3.506926 0.000000 10 H 2.488927 3.294765 4.169762 1.124015 0.000000 11 H 2.592951 3.258127 4.214533 1.126165 1.800474 12 C 3.506929 1.489742 2.206070 1.522094 2.179887 13 H 4.214812 2.118063 2.592777 2.170265 2.902351 14 H 4.169483 2.154487 2.489167 2.179871 2.291884 15 C 2.559987 2.921171 3.665968 2.833962 2.889517 16 H 2.503902 3.629746 4.406924 3.515193 3.660573 17 C 3.665897 2.170334 2.560096 3.190054 3.402862 18 H 4.407320 2.423315 2.503553 4.056582 4.424005 19 O 4.102704 3.707653 4.103743 3.346078 2.758031 20 C 2.952350 3.766014 4.455622 2.945254 2.416613 21 C 4.454976 2.828863 2.953240 3.484522 3.325900 22 O 3.105821 4.835717 5.596485 3.472469 2.693628 23 O 5.595764 3.369489 3.106966 4.336768 4.173710 11 12 13 14 15 11 H 0.000000 12 C 2.170237 0.000000 13 H 2.261189 1.126165 0.000000 14 H 2.902481 1.124016 1.800436 0.000000 15 C 3.887598 3.190145 4.278021 3.402775 0.000000 16 H 4.438345 4.056554 5.078316 4.423837 1.092579 17 C 4.277872 2.833611 3.887284 2.888808 1.410155 18 H 5.078255 3.514780 4.437960 3.659702 2.234476 19 O 4.388763 3.346221 4.388828 2.758114 2.360358 20 C 3.968020 3.484922 4.571653 3.326275 1.488202 21 C 4.571251 2.944887 3.967581 2.415839 2.330120 22 O 4.298776 4.337415 5.339855 4.174459 2.503286 23 O 5.339157 3.471875 4.298005 2.692504 3.538956 16 17 18 19 20 16 H 0.000000 17 C 2.234449 0.000000 18 H 2.694061 1.092626 0.000000 19 O 3.342182 2.360341 3.342149 0.000000 20 C 2.248245 2.330095 3.346042 1.409625 0.000000 21 C 3.346073 1.488193 2.248228 1.409635 2.279656 22 O 2.931724 3.538930 4.533197 2.233957 1.220534 23 O 4.533240 2.503295 2.931725 2.233953 3.406727 21 22 23 21 C 0.000000 22 O 3.406736 0.000000 23 O 1.220532 4.437563 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 -2.306580 -0.698932 -0.663232 2 1 0 -2.914928 -1.255619 -1.390475 3 6 0 -2.306922 0.697843 -0.663670 4 1 0 -2.915609 1.253755 -1.391220 5 6 0 -1.370335 -1.355555 0.134688 6 1 0 -1.211032 -2.441350 0.031549 7 6 0 -1.370905 1.355455 0.133765 8 1 0 -1.212347 2.441269 0.029839 9 6 0 -0.965751 -0.760528 1.439173 10 1 0 0.045027 -1.145224 1.745354 11 1 0 -1.692816 -1.129833 2.215857 12 6 0 -0.965896 0.761566 1.438600 13 1 0 -1.692810 1.131356 2.215194 14 1 0 0.044883 1.146660 1.744281 15 6 0 0.292082 -0.705164 -1.099751 16 1 0 -0.066199 -1.347173 -1.907951 17 6 0 0.292062 0.704991 -1.099844 18 1 0 -0.066090 1.346888 -1.908254 19 8 0 2.077273 0.000057 0.273946 20 6 0 1.425161 -1.139817 -0.238384 21 6 0 1.425059 1.139839 -0.238482 22 8 0 1.886087 -2.218742 0.098027 23 8 0 1.885898 2.218821 0.097858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200942 0.8808336 0.6753915 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 470.5580370530 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) = -0.504198265624E-01 A.U. after 16 cycles Convg = 0.9695D-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 -- -1.55555 -1.45665 -1.44457 -1.36911 -1.23236 Alpha occ. eigenvalues -- -1.19012 -1.18107 -0.97165 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81027 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64682 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54275 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148945 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859918 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148991 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859918 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080719 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861872 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080695 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861897 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892503 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151508 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897104 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892504 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205180 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829377 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205217 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829376 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264543 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677302 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677291 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263256 Mulliken atomic charges: 1 1 C -0.148945 2 H 0.140082 3 C -0.148991 4 H 0.140082 5 C -0.080719 6 H 0.138128 7 C -0.080695 8 H 0.138103 9 C -0.151518 10 H 0.107497 11 H 0.102900 12 C -0.151508 13 H 0.102896 14 H 0.107496 15 C -0.205180 16 H 0.170623 17 C -0.205217 18 H 0.170624 19 O -0.264543 20 C 0.322698 21 C 0.322709 22 O -0.263266 23 O -0.263256 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008863 3 C -0.008909 5 C 0.057409 7 C 0.057408 9 C 0.058879 12 C 0.058885 15 C -0.034556 17 C -0.034593 19 O -0.264543 20 C 0.322698 21 C 0.322709 22 O -0.263266 23 O -0.263256 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2724 Y= -0.0003 Z= -1.7786 Tot= 5.5644 N-N= 4.705580370530D+02 E-N=-8.432679334370D+02 KE=-4.715034216137D+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 0.000015327 0.000032470 0.000014504 2 1 0.000001399 0.000000707 0.000000968 3 6 0.000041455 -0.000021749 0.000029592 4 1 0.000004164 0.000001790 0.000001704 5 6 0.000015198 0.000022917 -0.000020438 6 1 -0.000013537 0.000004674 0.000001195 7 6 -0.000021712 -0.000033557 -0.000055407 8 1 0.000000399 0.000005191 0.000004456 9 6 -0.000003551 0.000000578 -0.000005433 10 1 0.000001719 0.000001372 -0.000001761 11 1 0.000002569 -0.000001283 0.000002948 12 6 -0.000005813 -0.000014412 0.000008845 13 1 -0.000000683 -0.000003147 0.000003311 14 1 -0.000001593 0.000003431 0.000002237 15 6 -0.000005578 0.000024827 0.000029565 16 1 0.000006178 0.000006754 -0.000003177 17 6 -0.000040762 0.000001839 -0.000016542 18 1 0.000012853 -0.000025389 0.000018095 19 8 0.000004268 0.000001649 0.000007276 20 6 -0.000010759 0.000007619 -0.000011653 21 6 -0.000000916 -0.000018156 -0.000015477 22 8 -0.000000495 -0.000002287 0.000003333 23 8 -0.000000130 0.000004162 0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055407 RMS 0.000015603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039473 RMS 0.000005270 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01184 0.01189 0.01488 0.01972 0.02044 Eigenvalues --- 0.02127 0.02251 0.02468 0.02647 0.02734 Eigenvalues --- 0.02832 0.02891 0.02893 0.03125 0.03404 Eigenvalues --- 0.03651 0.03729 0.04157 0.04315 0.04405 Eigenvalues --- 0.04638 0.05031 0.05312 0.06330 0.07203 Eigenvalues --- 0.07570 0.07771 0.07971 0.08511 0.08612 Eigenvalues --- 0.09023 0.10198 0.10762 0.11106 0.13084 Eigenvalues --- 0.15464 0.16486 0.17798 0.19535 0.20778 Eigenvalues --- 0.22262 0.23755 0.25613 0.26067 0.27509 Eigenvalues --- 0.27997 0.28024 0.28609 0.28897 0.30947 Eigenvalues --- 0.30947 0.32453 0.33004 0.33739 0.33739 Eigenvalues --- 0.33890 0.35965 0.37057 0.43274 0.79647 Eigenvalues --- 0.800041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.16527868D-08 EMin= 1.18408271D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R2 2.63952 -0.00004 0.00000 -0.00010 -0.00010 2.63942 R3 2.63506 -0.00001 0.00000 -0.00005 -0.00005 2.63501 R4 4.97957 -0.00001 0.00000 -0.00006 -0.00006 4.97951 R5 4.99576 0.00000 0.00000 0.00003 0.00003 4.99579 R6 2.07772 0.00000 0.00000 -0.00001 -0.00001 2.07772 R7 2.63512 -0.00004 0.00000 -0.00012 -0.00012 2.63500 R8 4.98007 -0.00001 0.00000 -0.00012 -0.00012 4.97995 R9 4.99674 -0.00001 0.00000 -0.00007 -0.00007 4.99667 R10 2.08296 -0.00001 0.00000 -0.00002 -0.00002 2.08294 R11 2.81527 -0.00001 0.00000 -0.00003 -0.00003 2.81524 R12 4.10139 0.00000 0.00000 0.00000 0.00000 4.10139 R13 4.57970 0.00000 0.00000 0.00006 0.00006 4.57976 R14 4.83767 0.00000 0.00000 0.00012 0.00012 4.83780 R15 2.08293 0.00001 0.00000 0.00002 0.00002 2.08295 R16 2.81520 0.00001 0.00000 0.00004 0.00004 2.81524 R17 4.10134 0.00000 0.00000 0.00000 0.00000 4.10134 R18 4.57940 -0.00001 0.00000 0.00005 0.00005 4.57945 R19 4.83788 0.00000 0.00000 0.00001 0.00001 4.83789 R20 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R21 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.87634 -0.00002 0.00000 -0.00003 -0.00003 2.87631 R23 5.21192 0.00000 0.00000 -0.00004 -0.00004 5.21188 R24 4.56674 0.00000 0.00000 -0.00002 -0.00002 4.56672 R25 5.09022 0.00000 0.00000 -0.00009 -0.00009 5.09012 R26 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R27 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R28 5.21208 0.00000 0.00000 0.00003 0.00003 5.21211 R29 4.56527 0.00000 0.00000 0.00013 0.00013 4.56540 R30 5.08809 0.00000 0.00000 0.00004 0.00004 5.08814 R31 2.06467 0.00000 0.00000 -0.00001 -0.00001 2.06466 R32 2.66481 -0.00003 0.00000 -0.00009 -0.00009 2.66472 R33 2.81229 -0.00001 0.00000 -0.00003 -0.00003 2.81226 R34 2.06476 -0.00003 0.00000 -0.00009 -0.00009 2.06467 R35 2.81228 -0.00001 0.00000 -0.00002 -0.00002 2.81226 R36 2.66381 0.00000 0.00000 0.00000 0.00000 2.66380 R37 2.66382 -0.00001 0.00000 0.00000 0.00000 2.66382 R38 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R39 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10131 0.00000 0.00000 -0.00001 -0.00001 2.10130 A2 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A3 2.02071 0.00000 0.00000 0.00000 0.00000 2.02071 A4 1.60412 0.00000 0.00000 0.00000 0.00000 1.60412 A5 2.06149 0.00000 0.00000 0.00002 0.00002 2.06151 A6 1.57335 0.00000 0.00000 -0.00001 -0.00001 1.57334 A7 1.81859 0.00000 0.00000 -0.00002 -0.00002 1.81858 A8 2.10128 0.00000 0.00000 0.00002 0.00002 2.10130 A9 2.06150 0.00000 0.00000 0.00001 0.00001 2.06151 A10 1.57332 0.00000 0.00000 0.00001 0.00001 1.57333 A11 1.81873 0.00000 0.00000 -0.00001 -0.00001 1.81872 A12 2.10782 0.00000 0.00000 -0.00002 -0.00002 2.10780 A13 2.02093 0.00000 0.00000 -0.00002 -0.00002 2.02090 A14 1.60439 0.00000 0.00000 -0.00001 -0.00001 1.60438 A15 2.10291 0.00000 0.00000 -0.00006 -0.00006 2.10286 A16 2.08900 0.00000 0.00000 0.00001 0.00001 2.08901 A17 2.02209 0.00000 0.00000 0.00001 0.00001 2.02210 A18 1.41696 0.00000 0.00000 0.00005 0.00005 1.41701 A19 1.74196 0.00000 0.00000 0.00001 0.00001 1.74197 A20 2.20248 0.00000 0.00000 0.00000 0.00000 2.20248 A21 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A22 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A23 2.02215 -0.00001 0.00000 0.00000 0.00000 2.02215 A24 1.41677 0.00000 0.00000 0.00003 0.00003 1.41679 A25 1.74168 0.00000 0.00000 0.00003 0.00003 1.74172 A26 2.20219 -0.00001 0.00000 0.00001 0.00001 2.20220 A27 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A28 1.87296 0.00000 0.00000 0.00003 0.00003 1.87298 A29 1.98128 -0.00001 0.00000 -0.00003 -0.00003 1.98125 A30 1.85508 0.00000 0.00000 -0.00002 -0.00002 1.85506 A31 1.92031 0.00000 0.00000 0.00001 0.00001 1.92032 A32 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A33 1.95537 0.00000 0.00000 0.00001 0.00001 1.95539 A34 1.86418 0.00000 0.00000 0.00000 0.00000 1.86418 A35 2.19499 0.00000 0.00000 0.00000 0.00000 2.19499 A36 0.84411 0.00000 0.00000 0.00001 0.00001 0.84412 A37 1.98123 0.00000 0.00000 0.00000 0.00000 1.98123 A38 1.87299 0.00000 0.00000 0.00004 0.00004 1.87303 A39 1.92420 0.00000 0.00000 -0.00004 -0.00004 1.92416 A40 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A41 1.92029 0.00000 0.00000 0.00001 0.00001 1.92029 A42 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A43 1.95545 0.00000 0.00000 -0.00001 -0.00001 1.95544 A44 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A45 2.19568 0.00000 0.00000 0.00000 0.00000 2.19568 A46 0.84426 0.00000 0.00000 -0.00001 -0.00001 0.84425 A47 0.86236 0.00000 0.00000 -0.00003 -0.00003 0.86233 A48 1.56843 0.00000 0.00000 -0.00002 -0.00002 1.56841 A49 2.28586 0.00000 0.00000 -0.00001 -0.00001 2.28585 A50 1.87517 0.00000 0.00000 0.00000 0.00000 1.87517 A51 1.73803 0.00000 0.00000 0.00000 0.00000 1.73803 A52 1.30346 0.00000 0.00000 0.00002 0.00002 1.30348 A53 2.31614 0.00000 0.00000 -0.00002 -0.00002 2.31612 A54 1.56398 0.00000 0.00000 0.00003 0.00003 1.56401 A55 2.19883 -0.00001 0.00000 -0.00004 -0.00004 2.19879 A56 2.10157 0.00000 0.00000 -0.00001 -0.00001 2.10155 A57 1.86723 0.00001 0.00000 0.00003 0.00003 1.86726 A58 0.86226 0.00000 0.00000 -0.00001 -0.00001 0.86225 A59 1.56809 0.00000 0.00000 0.00001 0.00001 1.56810 A60 2.28606 -0.00001 0.00000 0.00000 0.00000 2.28606 A61 1.87515 0.00000 0.00000 -0.00001 -0.00001 1.87514 A62 1.73837 0.00000 0.00000 0.00001 0.00001 1.73837 A63 2.31609 0.00000 0.00000 -0.00001 -0.00001 2.31608 A64 1.30303 0.00000 0.00000 0.00006 0.00006 1.30309 A65 1.56460 0.00000 0.00000 0.00000 0.00000 1.56461 A66 2.19881 0.00000 0.00000 -0.00002 -0.00002 2.19879 A67 1.86727 0.00000 0.00000 -0.00002 -0.00002 1.86725 A68 2.10149 0.00000 0.00000 0.00001 0.00001 2.10150 A69 0.85696 0.00000 0.00000 0.00000 0.00000 0.85696 A70 1.76071 0.00000 0.00000 0.00002 0.00002 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-2.40078 0.00000 0.00000 0.00004 0.00004 -2.40074 D103 0.07032 0.00000 0.00000 0.00003 0.00003 0.07035 D104 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D105 0.47184 -0.00001 0.00000 0.00001 0.00001 0.47184 D106 0.47772 0.00000 0.00000 0.00002 0.00002 0.47774 D107 -1.32017 -0.00001 0.00000 -0.00005 -0.00005 -1.32021 D108 2.32513 0.00000 0.00000 0.00000 0.00000 2.32513 D109 -0.47243 0.00001 0.00000 0.00002 0.00002 -0.47240 D110 -0.00044 0.00000 0.00000 0.00002 0.00002 -0.00042 D111 0.00544 0.00000 0.00000 0.00004 0.00004 0.00548 D112 -1.79244 0.00000 0.00000 -0.00003 -0.00003 -1.79247 D113 1.85285 0.00000 0.00000 0.00002 0.00002 1.85287 D114 -0.47885 0.00001 0.00000 0.00008 0.00008 -0.47878 D115 -0.00687 0.00000 0.00000 0.00008 0.00008 -0.00679 D116 -0.00099 0.00000 0.00000 0.00009 0.00009 -0.00090 D117 -1.79887 0.00000 0.00000 0.00002 0.00002 -1.79885 D118 1.84642 0.00000 0.00000 0.00007 0.00007 1.84649 D119 1.31981 0.00001 0.00000 0.00006 0.00006 1.31986 D120 1.79179 0.00000 0.00000 0.00005 0.00005 1.79184 D121 1.79767 0.00000 0.00000 0.00007 0.00007 1.79774 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -2.63810 0.00000 0.00000 0.00005 0.00005 -2.63805 D124 -2.32533 0.00000 0.00000 0.00001 0.00001 -2.32532 D125 -1.85335 0.00000 0.00000 0.00001 0.00001 -1.85334 D126 -1.84747 0.00000 0.00000 0.00003 0.00003 -1.84744 D127 2.63783 0.00000 0.00000 -0.00004 -0.00004 2.63779 D128 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D129 -0.27517 0.00000 0.00000 0.00001 0.00001 -0.27516 D130 -1.82588 0.00000 0.00000 0.00002 0.00002 -1.82586 D131 1.31867 0.00000 0.00000 -0.00003 -0.00003 1.31863 D132 -0.38845 0.00000 0.00000 0.00001 0.00001 -0.38844 D133 -1.93916 0.00000 0.00000 0.00001 0.00001 -1.93914 D134 1.20539 0.00000 0.00000 -0.00004 -0.00004 1.20535 D135 -0.79550 0.00000 0.00000 0.00001 0.00001 -0.79549 D136 -2.34621 0.00000 0.00000 0.00002 0.00002 -2.34619 D137 0.79834 0.00000 0.00000 -0.00003 -0.00003 0.79831 D138 -2.05077 0.00000 0.00000 -0.00003 -0.00003 -2.05081 D139 2.68170 0.00000 0.00000 -0.00003 -0.00003 2.68168 D140 -0.45694 0.00000 0.00000 -0.00008 -0.00008 -0.45701 D141 1.56067 0.00000 0.00000 0.00001 0.00001 1.56068 D142 0.00996 0.00000 0.00000 0.00002 0.00002 0.00998 D143 -3.12868 0.00000 0.00000 -0.00003 -0.00003 -3.12871 D144 0.27431 0.00000 0.00000 0.00000 0.00000 0.27430 D145 1.82564 0.00000 0.00000 -0.00004 -0.00004 1.82560 D146 -1.31894 0.00000 0.00000 0.00006 0.00006 -1.31888 D147 0.38805 0.00000 0.00000 -0.00001 -0.00001 0.38804 D148 1.93938 0.00000 0.00000 -0.00005 -0.00005 1.93933 D149 -1.20520 0.00000 0.00000 0.00005 0.00005 -1.20515 D150 0.79520 0.00000 0.00000 -0.00001 -0.00001 0.79519 D151 2.34653 0.00000 0.00000 -0.00005 -0.00005 2.34648 D152 -0.79805 0.00000 0.00000 0.00005 0.00005 -0.79800 D153 -1.56119 0.00000 0.00000 0.00000 0.00000 -1.56119 D154 -0.00986 0.00000 0.00000 -0.00004 -0.00004 -0.00990 D155 3.12875 0.00000 0.00000 0.00006 0.00006 3.12881 D156 2.05037 0.00001 0.00000 0.00005 0.00005 2.05043 D157 -2.68148 0.00000 0.00000 0.00002 0.00002 -2.68146 D158 0.45713 0.00001 0.00000 0.00012 0.00012 0.45724 D159 1.08229 0.00000 0.00000 -0.00001 -0.00001 1.08228 D160 -2.06163 0.00000 0.00000 0.00003 0.00003 -2.06160 D161 -0.01613 0.00000 0.00000 -0.00004 -0.00004 -0.01617 D162 3.12313 0.00000 0.00000 0.00000 0.00000 3.12313 D163 -1.08289 0.00000 0.00000 0.00004 0.00004 -1.08285 D164 2.06106 0.00000 0.00000 -0.00004 -0.00004 2.06102 D165 0.01609 0.00000 0.00000 0.00005 0.00005 0.01614 D166 -3.12314 0.00000 0.00000 -0.00003 -0.00003 -3.12317 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.582644D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3944 -DE/DX = 0.0 ! ! R4 R(1,15) 2.6351 -DE/DX = 0.0 ! ! R5 R(1,16) 2.6436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R7 R(3,7) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,17) 2.6353 -DE/DX = 0.0 ! ! R9 R(3,18) 2.6442 -DE/DX = 0.0 ! ! R10 R(5,6) 1.1023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.4898 -DE/DX = 0.0 ! ! R12 R(5,15) 2.1704 -DE/DX = 0.0 ! ! R13 R(5,16) 2.4235 -DE/DX = 0.0 ! ! R14 R(6,15) 2.56 -DE/DX = 0.0 ! ! R15 R(7,8) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,12) 1.4897 -DE/DX = 0.0 ! ! R17 R(7,17) 2.1703 -DE/DX = 0.0 ! ! R18 R(7,18) 2.4233 -DE/DX = 0.0 ! ! R19 R(8,17) 2.5601 -DE/DX = 0.0 ! ! R20 R(9,10) 1.124 -DE/DX = 0.0 ! ! R21 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R22 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R23 R(10,19) 2.758 -DE/DX = 0.0 ! ! R24 R(10,20) 2.4166 -DE/DX = 0.0 ! ! R25 R(10,22) 2.6936 -DE/DX = 0.0 ! ! R26 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R27 R(12,14) 1.124 -DE/DX = 0.0 ! ! R28 R(14,19) 2.7581 -DE/DX = 0.0 ! ! R29 R(14,21) 2.4158 -DE/DX = 0.0 ! ! R30 R(14,23) 2.6925 -DE/DX = 0.0 ! ! R31 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R32 R(15,17) 1.4102 -DE/DX = 0.0 ! ! R33 R(15,20) 1.4882 -DE/DX = 0.0 ! ! R34 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R35 R(17,21) 1.4882 -DE/DX = 0.0 ! ! R36 R(19,20) 1.4096 -DE/DX = 0.0 ! ! R37 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R38 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R39 R(21,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.396 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7686 -DE/DX = 0.0 ! ! A3 A(2,1,15) 115.7781 -DE/DX = 0.0 ! ! A4 A(2,1,16) 91.9095 -DE/DX = 0.0 ! ! A5 A(3,1,5) 118.1148 -DE/DX = 0.0 ! ! A6 A(3,1,15) 90.1464 -DE/DX = 0.0 ! ! A7 A(3,1,16) 104.1977 -DE/DX = 0.0 ! ! A8 A(1,3,4) 120.3947 -DE/DX = 0.0 ! ! A9 A(1,3,7) 118.1154 -DE/DX = 0.0 ! ! A10 A(1,3,17) 90.1445 -DE/DX = 0.0 ! ! A11 A(1,3,18) 104.2057 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.7691 -DE/DX = 0.0 ! ! A13 A(4,3,17) 115.7905 -DE/DX = 0.0 ! ! A14 A(4,3,18) 91.925 -DE/DX = 0.0 ! ! A15 A(1,5,6) 120.488 -DE/DX = 0.0 ! ! A16 A(1,5,9) 119.6908 -DE/DX = 0.0 ! ! A17 A(6,5,9) 115.8571 -DE/DX = 0.0 ! ! A18 A(6,5,16) 81.1857 -DE/DX = 0.0 ! ! A19 A(9,5,15) 99.8067 -DE/DX = 0.0 ! ! A20 A(9,5,16) 126.1928 -DE/DX = 0.0 ! ! A21 A(3,7,8) 120.4779 -DE/DX = 0.0 ! ! A22 A(3,7,12) 119.6942 -DE/DX = 0.0 ! ! A23 A(8,7,12) 115.8608 -DE/DX = 0.0 ! ! A24 A(8,7,18) 81.1747 -DE/DX = 0.0 ! ! A25 A(12,7,17) 99.7911 -DE/DX = 0.0 ! ! A26 A(12,7,18) 126.1763 -DE/DX = 0.0 ! ! A27 A(5,9,10) 110.2451 -DE/DX = 0.0 ! ! A28 A(5,9,11) 107.3126 -DE/DX = 0.0 ! ! A29 A(5,9,12) 113.5189 -DE/DX = 0.0 ! ! A30 A(10,9,11) 106.2882 -DE/DX = 0.0 ! ! A31 A(10,9,12) 110.0256 -DE/DX = 0.0 ! ! A32 A(11,9,12) 109.1553 -DE/DX = 0.0 ! ! A33 A(9,10,19) 112.0347 -DE/DX = 0.0 ! ! A34 A(9,10,20) 106.8098 -DE/DX = 0.0 ! ! A35 A(9,10,22) 125.7635 -DE/DX = 0.0 ! ! A36 A(19,10,22) 48.3637 -DE/DX = 0.0 ! ! A37 A(7,12,9) 113.5162 -DE/DX = 0.0 ! ! A38 A(7,12,13) 107.3144 -DE/DX = 0.0 ! ! A39 A(7,12,14) 110.2487 -DE/DX = 0.0 ! ! A40 A(9,12,13) 109.1574 -DE/DX = 0.0 ! ! A41 A(9,12,14) 110.0242 -DE/DX = 0.0 ! ! A42 A(13,12,14) 106.2849 -DE/DX = 0.0 ! ! A43 A(12,14,19) 112.0389 -DE/DX = 0.0 ! ! A44 A(12,14,21) 106.8327 -DE/DX = 0.0 ! ! A45 A(12,14,23) 125.8032 -DE/DX = 0.0 ! ! A46 A(19,14,23) 48.3727 -DE/DX = 0.0 ! ! A47 A(1,15,6) 49.4097 -DE/DX = 0.0 ! ! A48 A(1,15,17) 89.8643 -DE/DX = 0.0 ! ! A49 A(1,15,20) 130.9699 -DE/DX = 0.0 ! ! A50 A(5,15,17) 107.4393 -DE/DX = 0.0 ! ! A51 A(5,15,20) 99.582 -DE/DX = 0.0 ! ! A52 A(6,15,16) 74.6826 -DE/DX = 0.0 ! ! A53 A(6,15,17) 132.7048 -DE/DX = 0.0 ! ! A54 A(6,15,20) 89.6097 -DE/DX = 0.0 ! ! A55 A(16,15,17) 125.9837 -DE/DX = 0.0 ! ! A56 A(16,15,20) 120.411 -DE/DX = 0.0 ! ! A57 A(17,15,20) 106.9846 -DE/DX = 0.0 ! ! A58 A(3,17,8) 49.4037 -DE/DX = 0.0 ! ! A59 A(3,17,15) 89.8448 -DE/DX = 0.0 ! ! A60 A(3,17,21) 130.9816 -DE/DX = 0.0 ! ! A61 A(7,17,15) 107.4384 -DE/DX = 0.0 ! ! A62 A(7,17,21) 99.601 -DE/DX = 0.0 ! ! A63 A(8,17,15) 132.7022 -DE/DX = 0.0 ! ! A64 A(8,17,18) 74.6584 -DE/DX = 0.0 ! ! A65 A(8,17,21) 89.6452 -DE/DX = 0.0 ! ! A66 A(15,17,18) 125.9823 -DE/DX = 0.0 ! ! A67 A(15,17,21) 106.9867 -DE/DX = 0.0 ! ! A68 A(18,17,21) 120.4065 -DE/DX = 0.0 ! ! A69 A(10,19,14) 49.0999 -DE/DX = 0.0 ! ! A70 A(10,19,21) 100.881 -DE/DX = 0.0 ! ! A71 A(14,19,20) 100.8962 -DE/DX = 0.0 ! ! A72 A(20,19,21) 107.9189 -DE/DX = 0.0 ! ! A73 A(10,20,15) 92.3469 -DE/DX = 0.0 ! ! A74 A(15,20,19) 109.0512 -DE/DX = 0.0 ! ! A75 A(15,20,22) 134.8488 -DE/DX = 0.0 ! ! A76 A(19,20,22) 116.0998 -DE/DX = 0.0 ! ! A77 A(14,21,17) 92.345 -DE/DX = 0.0 ! ! A78 A(17,21,19) 109.05 -DE/DX = 0.0 ! ! A79 A(17,21,23) 134.8509 -DE/DX = 0.0 ! ! A80 A(19,21,23) 116.0989 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0047 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.344 -DE/DX = 0.0 ! ! D3 D(2,1,3,17) -120.3856 -DE/DX = 0.0 ! ! D4 D(2,1,3,18) -100.8699 -DE/DX = 0.0 ! ! D5 D(5,1,3,4) 170.3542 -DE/DX = 0.0 ! ! D6 D(5,1,3,7) 0.0055 -DE/DX = 0.0 ! ! D7 D(5,1,3,17) 49.9639 -DE/DX = 0.0 ! ! D8 D(5,1,3,18) 69.4797 -DE/DX = 0.0 ! ! D9 D(15,1,3,4) 120.3817 -DE/DX = 0.0 ! ! D10 D(15,1,3,7) -49.967 -DE/DX = 0.0 ! ! D11 D(15,1,3,17) -0.0086 -DE/DX = 0.0 ! ! D12 D(15,1,3,18) 19.5071 -DE/DX = 0.0 ! ! D13 D(16,1,3,4) 100.8556 -DE/DX = 0.0 ! ! D14 D(16,1,3,7) -69.4931 -DE/DX = 0.0 ! ! D15 D(16,1,3,17) -19.5347 -DE/DX = 0.0 ! ! D16 D(16,1,3,18) -0.0189 -DE/DX = 0.0 ! ! D17 D(2,1,5,6) 1.3534 -DE/DX = 0.0 ! ! D18 D(2,1,5,9) -155.3241 -DE/DX = 0.0 ! ! D19 D(3,1,5,6) -168.9586 -DE/DX = 0.0 ! ! D20 D(3,1,5,9) 34.3639 -DE/DX = 0.0 ! ! D21 D(2,1,15,6) -82.1833 -DE/DX = 0.0 ! ! D22 D(2,1,15,17) 124.2883 -DE/DX = 0.0 ! ! D23 D(2,1,15,20) -123.0789 -DE/DX = 0.0 ! ! D24 D(3,1,15,6) 153.5445 -DE/DX = 0.0 ! ! D25 D(3,1,15,17) 0.0161 -DE/DX = 0.0 ! ! D26 D(3,1,15,20) 112.6489 -DE/DX = 0.0 ! ! D27 D(1,3,7,8) 168.9635 -DE/DX = 0.0 ! ! D28 D(1,3,7,12) -34.3664 -DE/DX = 0.0 ! ! D29 D(4,3,7,8) -1.3475 -DE/DX = 0.0 ! ! D30 D(4,3,7,12) 155.3226 -DE/DX = 0.0 ! ! D31 D(1,3,17,8) -153.5545 -DE/DX = 0.0 ! ! D32 D(1,3,17,15) 0.0161 -DE/DX = 0.0 ! ! D33 D(1,3,17,21) -112.6054 -DE/DX = 0.0 ! ! D34 D(4,3,17,8) 82.1718 -DE/DX = 0.0 ! ! D35 D(4,3,17,15) -124.2576 -DE/DX = 0.0 ! ! D36 D(4,3,17,21) 123.1208 -DE/DX = 0.0 ! ! D37 D(1,5,9,10) -156.8519 -DE/DX = 0.0 ! ! D38 D(1,5,9,11) 87.8019 -DE/DX = 0.0 ! ! D39 D(1,5,9,12) -32.895 -DE/DX = 0.0 ! ! D40 D(6,5,9,10) 45.4275 -DE/DX = 0.0 ! ! D41 D(6,5,9,11) -69.9188 -DE/DX = 0.0 ! ! D42 D(6,5,9,12) 169.3844 -DE/DX = 0.0 ! ! D43 D(15,5,9,10) -57.9763 -DE/DX = 0.0 ! ! D44 D(15,5,9,11) -173.3226 -DE/DX = 0.0 ! ! D45 D(15,5,9,12) 65.9806 -DE/DX = 0.0 ! ! D46 D(16,5,9,10) -52.8299 -DE/DX = 0.0 ! ! D47 D(16,5,9,11) -168.1762 -DE/DX = 0.0 ! ! D48 D(16,5,9,12) 71.127 -DE/DX = 0.0 ! ! D49 D(9,5,15,17) -61.3739 -DE/DX = 0.0 ! ! D50 D(9,5,15,20) 49.9446 -DE/DX = 0.0 ! ! D51 D(15,5,16,1) -110.5646 -DE/DX = 0.0 ! ! D52 D(3,7,12,9) 32.8756 -DE/DX = 0.0 ! ! D53 D(3,7,12,13) -87.8234 -DE/DX = 0.0 ! ! D54 D(3,7,12,14) 156.8315 -DE/DX = 0.0 ! ! D55 D(8,7,12,9) -169.414 -DE/DX = 0.0 ! ! D56 D(8,7,12,13) 69.887 -DE/DX = 0.0 ! ! D57 D(8,7,12,14) -45.4581 -DE/DX = 0.0 ! ! D58 D(17,7,12,9) -66.0072 -DE/DX = 0.0 ! ! D59 D(17,7,12,13) 173.2938 -DE/DX = 0.0 ! ! D60 D(17,7,12,14) 57.9487 -DE/DX = 0.0 ! ! D61 D(18,7,12,9) -71.1785 -DE/DX = 0.0 ! ! D62 D(18,7,12,13) 168.1225 -DE/DX = 0.0 ! ! D63 D(18,7,12,14) 52.7773 -DE/DX = 0.0 ! ! D64 D(12,7,17,15) 61.4251 -DE/DX = 0.0 ! ! D65 D(12,7,17,21) -49.903 -DE/DX = 0.0 ! ! D66 D(17,7,18,3) 110.5317 -DE/DX = 0.0 ! ! D67 D(5,9,10,19) 74.5964 -DE/DX = 0.0 ! ! D68 D(5,9,10,20) 42.4347 -DE/DX = 0.0 ! ! D69 D(5,9,10,22) 20.8816 -DE/DX = 0.0 ! ! D70 D(11,9,10,19) -169.4138 -DE/DX = 0.0 ! ! D71 D(11,9,10,20) 158.4246 -DE/DX = 0.0 ! ! D72 D(11,9,10,22) 136.8715 -DE/DX = 0.0 ! ! D73 D(12,9,10,19) -51.3569 -DE/DX = 0.0 ! ! D74 D(12,9,10,20) -83.5186 -DE/DX = 0.0 ! ! D75 D(12,9,10,22) -105.0717 -DE/DX = 0.0 ! ! D76 D(5,9,12,7) 0.0137 -DE/DX = 0.0 ! ! D77 D(5,9,12,13) 119.6684 -DE/DX = 0.0 ! ! D78 D(5,9,12,14) -124.0641 -DE/DX = 0.0 ! ! D79 D(10,9,12,7) 124.0899 -DE/DX = 0.0 ! ! D80 D(10,9,12,13) -116.2555 -DE/DX = 0.0 ! ! D81 D(10,9,12,14) 0.0121 -DE/DX = 0.0 ! ! D82 D(11,9,12,7) -119.639 -DE/DX = 0.0 ! ! D83 D(11,9,12,13) 0.0156 -DE/DX = 0.0 ! ! D84 D(11,9,12,14) 116.2832 -DE/DX = 0.0 ! ! D85 D(9,10,19,14) 53.7731 -DE/DX = 0.0 ! ! D86 D(9,10,19,21) 18.6195 -DE/DX = 0.0 ! ! D87 D(22,10,19,14) 172.7079 -DE/DX = 0.0 ! ! D88 D(22,10,19,21) 137.5543 -DE/DX = 0.0 ! ! D89 D(9,10,20,15) -3.9991 -DE/DX = 0.0 ! ! D90 D(7,12,14,19) -74.614 -DE/DX = 0.0 ! ! D91 D(7,12,14,21) -42.4464 -DE/DX = 0.0 ! ! D92 D(7,12,14,23) -20.8866 -DE/DX = 0.0 ! ! D93 D(9,12,14,19) 51.3374 -DE/DX = 0.0 ! ! D94 D(9,12,14,21) 83.505 -DE/DX = 0.0 ! ! D95 D(9,12,14,23) 105.0648 -DE/DX = 0.0 ! ! D96 D(13,12,14,19) 169.3941 -DE/DX = 0.0 ! ! D97 D(13,12,14,21) -158.4383 -DE/DX = 0.0 ! ! D98 D(13,12,14,23) -136.8785 -DE/DX = 0.0 ! ! D99 D(12,14,19,10) -53.7675 -DE/DX = 0.0 ! ! D100 D(12,14,19,20) -18.5706 -DE/DX = 0.0 ! ! D101 D(23,14,19,10) -172.7517 -DE/DX = 0.0 ! ! D102 D(23,14,19,20) -137.5548 -DE/DX = 0.0 ! ! D103 D(12,14,21,17) 4.0289 -DE/DX = 0.0 ! ! D104 D(1,15,17,3) -0.0086 -DE/DX = 0.0 ! ! D105 D(1,15,17,7) 27.0342 -DE/DX = 0.0 ! ! D106 D(1,15,17,8) 27.3712 -DE/DX = 0.0 ! ! D107 D(1,15,17,18) -75.64 -DE/DX = 0.0 ! ! D108 D(1,15,17,21) 133.2199 -DE/DX = 0.0 ! ! D109 D(5,15,17,3) -27.068 -DE/DX = 0.0 ! ! D110 D(5,15,17,7) -0.0253 -DE/DX = 0.0 ! ! D111 D(5,15,17,8) 0.3118 -DE/DX = 0.0 ! ! D112 D(5,15,17,18) -102.6994 -DE/DX = 0.0 ! ! D113 D(5,15,17,21) 106.1604 -DE/DX = 0.0 ! ! D114 D(6,15,17,3) -27.4364 -DE/DX = 0.0 ! ! D115 D(6,15,17,7) -0.3936 -DE/DX = 0.0 ! ! D116 D(6,15,17,8) -0.0566 -DE/DX = 0.0 ! ! D117 D(6,15,17,18) -103.0678 -DE/DX = 0.0 ! ! D118 D(6,15,17,21) 105.7921 -DE/DX = 0.0 ! ! D119 D(16,15,17,3) 75.6193 -DE/DX = 0.0 ! ! D120 D(16,15,17,7) 102.662 -DE/DX = 0.0 ! ! D121 D(16,15,17,8) 102.9991 -DE/DX = 0.0 ! ! D122 D(16,15,17,18) -0.0121 -DE/DX = 0.0 ! ! D123 D(16,15,17,21) -151.1522 -DE/DX = 0.0 ! ! D124 D(20,15,17,3) -133.2318 -DE/DX = 0.0 ! ! D125 D(20,15,17,7) -106.1891 -DE/DX = 0.0 ! ! D126 D(20,15,17,8) -105.852 -DE/DX = 0.0 ! ! D127 D(20,15,17,18) 151.1368 -DE/DX = 0.0 ! ! D128 D(20,15,17,21) -0.0034 -DE/DX = 0.0 ! ! D129 D(1,15,20,10) -15.7662 -DE/DX = 0.0 ! ! D130 D(1,15,20,19) -104.6151 -DE/DX = 0.0 ! ! D131 D(1,15,20,22) 75.554 -DE/DX = 0.0 ! ! D132 D(5,15,20,10) -22.2565 -DE/DX = 0.0 ! ! D133 D(5,15,20,19) -111.1054 -DE/DX = 0.0 ! ! D134 D(5,15,20,22) 69.0637 -DE/DX = 0.0 ! ! D135 D(6,15,20,10) -45.5788 -DE/DX = 0.0 ! ! D136 D(6,15,20,19) -134.4278 -DE/DX = 0.0 ! ! D137 D(6,15,20,22) 45.7413 -DE/DX = 0.0 ! ! D138 D(16,15,20,10) -117.5007 -DE/DX = 0.0 ! ! D139 D(16,15,20,19) 153.6504 -DE/DX = 0.0 ! ! D140 D(16,15,20,22) -26.1805 -DE/DX = 0.0 ! ! D141 D(17,15,20,10) 89.4197 -DE/DX = 0.0 ! ! D142 D(17,15,20,19) 0.5707 -DE/DX = 0.0 ! ! D143 D(17,15,20,22) -179.2602 -DE/DX = 0.0 ! ! D144 D(3,17,21,14) 15.7166 -DE/DX = 0.0 ! ! D145 D(3,17,21,19) 104.6014 -DE/DX = 0.0 ! ! D146 D(3,17,21,23) -75.5697 -DE/DX = 0.0 ! ! D147 D(7,17,21,14) 22.2335 -DE/DX = 0.0 ! ! D148 D(7,17,21,19) 111.1183 -DE/DX = 0.0 ! ! D149 D(7,17,21,23) -69.0528 -DE/DX = 0.0 ! ! D150 D(8,17,21,14) 45.5616 -DE/DX = 0.0 ! ! D151 D(8,17,21,19) 134.4463 -DE/DX = 0.0 ! ! D152 D(8,17,21,23) -45.7248 -DE/DX = 0.0 ! ! D153 D(15,17,21,14) -89.4498 -DE/DX = 0.0 ! ! D154 D(15,17,21,19) -0.565 -DE/DX = 0.0 ! ! D155 D(15,17,21,23) 179.2639 -DE/DX = 0.0 ! ! D156 D(18,17,21,14) 117.4778 -DE/DX = 0.0 ! ! D157 D(18,17,21,19) -153.6374 -DE/DX = 0.0 ! ! D158 D(18,17,21,23) 26.1914 -DE/DX = 0.0 ! ! D159 D(14,19,20,15) 62.0106 -DE/DX = 0.0 ! ! D160 D(14,19,20,22) -118.1229 -DE/DX = 0.0 ! ! D161 D(21,19,20,15) -0.9241 -DE/DX = 0.0 ! ! D162 D(21,19,20,22) 178.9424 -DE/DX = 0.0 ! ! D163 D(10,19,21,17) -62.0449 -DE/DX = 0.0 ! ! D164 D(10,19,21,23) 118.0902 -DE/DX = 0.0 ! ! D165 D(20,19,21,17) 0.922 -DE/DX = 0.0 ! ! D166 D(20,19,21,23) -178.9429 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306580 -0.698932 -0.663232 2 1 0 -2.914928 -1.255619 -1.390475 3 6 0 -2.306922 0.697843 -0.663670 4 1 0 -2.915609 1.253755 -1.391220 5 6 0 -1.370335 -1.355555 0.134688 6 1 0 -1.211032 -2.441350 0.031549 7 6 0 -1.370905 1.355455 0.133765 8 1 0 -1.212348 2.441269 0.029839 9 6 0 -0.965751 -0.760528 1.439173 10 1 0 0.045027 -1.145224 1.745354 11 1 0 -1.692816 -1.129833 2.215857 12 6 0 -0.965896 0.761566 1.438600 13 1 0 -1.692810 1.131356 2.215194 14 1 0 0.044883 1.146660 1.744281 15 6 0 0.292082 -0.705164 -1.099751 16 1 0 -0.066199 -1.347173 -1.907951 17 6 0 0.292062 0.704991 -1.099844 18 1 0 -0.066090 1.346888 -1.908254 19 8 0 2.077273 0.000057 0.273946 20 6 0 1.425161 -1.139817 -0.238384 21 6 0 1.425059 1.139839 -0.238482 22 8 0 1.886087 -2.218742 0.098027 23 8 0 1.885898 2.218821 0.097858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396775 2.171159 0.000000 4 H 2.171144 2.509373 1.099484 0.000000 5 C 1.394412 2.172988 2.393954 3.394814 0.000000 6 H 2.172318 2.516222 3.396886 4.310876 1.102255 7 C 2.393992 3.394852 1.394448 2.173024 2.711010 8 H 3.396844 4.310806 2.172230 2.516088 3.801556 9 C 2.494339 3.471500 2.889210 3.983767 1.489774 10 H 3.395662 4.313577 3.838223 4.935439 2.154469 11 H 2.975154 3.809857 3.465429 4.493074 2.118067 12 C 2.889323 3.983895 2.494384 3.471528 2.519118 13 H 3.465834 4.493559 2.975386 3.810044 3.258408 14 H 3.838191 4.935394 3.395681 4.313623 3.294649 15 C 2.635077 3.266869 2.985535 3.769828 2.170364 16 H 2.643643 2.896794 3.278897 3.892425 2.423471 17 C 2.985727 3.770045 2.635340 3.267291 2.921212 18 H 3.279520 3.893201 2.644159 2.897543 3.630133 19 O 4.537076 5.410092 4.537312 5.410491 3.707166 20 C 3.781636 4.491893 4.181664 5.089254 2.828520 21 C 4.181701 5.089282 3.782040 4.492569 3.765697 22 O 4.524135 5.117909 5.164105 6.110022 3.369083 23 O 5.164244 6.110221 4.524715 5.118904 4.835347 6 7 8 9 10 6 H 0.000000 7 C 3.801544 0.000000 8 H 4.882619 1.102240 0.000000 9 C 2.206067 2.519052 3.506926 0.000000 10 H 2.488927 3.294765 4.169762 1.124015 0.000000 11 H 2.592951 3.258127 4.214533 1.126165 1.800474 12 C 3.506929 1.489742 2.206070 1.522094 2.179887 13 H 4.214812 2.118063 2.592777 2.170265 2.902351 14 H 4.169483 2.154487 2.489167 2.179871 2.291884 15 C 2.559987 2.921171 3.665968 2.833962 2.889517 16 H 2.503902 3.629746 4.406924 3.515193 3.660573 17 C 3.665897 2.170334 2.560096 3.190054 3.402862 18 H 4.407320 2.423315 2.503553 4.056582 4.424005 19 O 4.102704 3.707653 4.103743 3.346078 2.758031 20 C 2.952350 3.766014 4.455622 2.945254 2.416613 21 C 4.454976 2.828863 2.953240 3.484522 3.325900 22 O 3.105821 4.835717 5.596485 3.472469 2.693628 23 O 5.595764 3.369489 3.106966 4.336768 4.173710 11 12 13 14 15 11 H 0.000000 12 C 2.170237 0.000000 13 H 2.261189 1.126165 0.000000 14 H 2.902481 1.124016 1.800436 0.000000 15 C 3.887598 3.190145 4.278021 3.402775 0.000000 16 H 4.438345 4.056554 5.078316 4.423837 1.092579 17 C 4.277872 2.833611 3.887284 2.888808 1.410155 18 H 5.078255 3.514780 4.437960 3.659702 2.234476 19 O 4.388763 3.346221 4.388828 2.758114 2.360358 20 C 3.968020 3.484922 4.571653 3.326275 1.488202 21 C 4.571251 2.944887 3.967581 2.415839 2.330120 22 O 4.298776 4.337415 5.339855 4.174459 2.503286 23 O 5.339157 3.471875 4.298005 2.692504 3.538956 16 17 18 19 20 16 H 0.000000 17 C 2.234449 0.000000 18 H 2.694061 1.092626 0.000000 19 O 3.342182 2.360341 3.342149 0.000000 20 C 2.248245 2.330095 3.346042 1.409625 0.000000 21 C 3.346073 1.488193 2.248228 1.409635 2.279656 22 O 2.931724 3.538930 4.533197 2.233957 1.220534 23 O 4.533240 2.503295 2.931725 2.233953 3.406727 21 22 23 21 C 0.000000 22 O 3.406736 0.000000 23 O 1.220532 4.437563 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 -2.306580 -0.698932 -0.663232 2 1 0 -2.914928 -1.255619 -1.390475 3 6 0 -2.306922 0.697843 -0.663670 4 1 0 -2.915609 1.253755 -1.391220 5 6 0 -1.370335 -1.355555 0.134688 6 1 0 -1.211032 -2.441350 0.031549 7 6 0 -1.370905 1.355455 0.133765 8 1 0 -1.212347 2.441269 0.029839 9 6 0 -0.965751 -0.760528 1.439173 10 1 0 0.045027 -1.145224 1.745354 11 1 0 -1.692816 -1.129833 2.215857 12 6 0 -0.965896 0.761566 1.438600 13 1 0 -1.692810 1.131356 2.215194 14 1 0 0.044883 1.146660 1.744281 15 6 0 0.292082 -0.705164 -1.099751 16 1 0 -0.066199 -1.347173 -1.907951 17 6 0 0.292062 0.704991 -1.099844 18 1 0 -0.066090 1.346888 -1.908254 19 8 0 2.077273 0.000057 0.273946 20 6 0 1.425161 -1.139817 -0.238384 21 6 0 1.425059 1.139839 -0.238482 22 8 0 1.886087 -2.218742 0.098027 23 8 0 1.885898 2.218821 0.097858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200942 0.8808336 0.6753915 1|1|UNPC-CHWS-122|FOpt|RAM1|ZDO|C10H10O3|YY2809|09-Nov-2011|0||# opt=m odredundant am1 geom=connectivity||exo_opt2||0,1|C,-2.30658013,-0.6989 3186,-0.66323247|H,-2.91492776,-1.25561858,-1.39047533|C,-2.30692224,0 .6978431,-0.66366977|H,-2.91560899,1.25375457,-1.39121952|C,-1.3703352 3,-1.35555523,0.13468784|H,-1.21103223,-2.44135001,0.03154881|C,-1.370 90476,1.35545502,0.13376478|H,-1.21234751,2.44126861,0.02983923|C,-0.9 6575114,-0.76052803,1.43917289|H,0.04502674,-1.14522404,1.74535429|H,- 1.69281587,-1.12983258,2.21585706|C,-0.96589582,0.76156551,1.43859965| H,-1.69280956,1.13135606,2.21519397|H,0.04488294,1.14665959,1.74428081 |C,0.29208215,-0.70516447,-1.0997507|H,-0.06619942,-1.34717303,-1.9079 5087|C,0.29206179,0.70499064,-1.09984377|H,-0.06609023,1.34688805,-1.9 0825374|O,2.07727345,0.00005652,0.27394613|C,1.42516138,-1.13981701,-0 .23838387|C,1.42505856,1.1398394,-0.23848206|O,1.88608738,-2.21874153, 0.0980273|O,1.88589848,2.21882113,0.09785785||Version=IA32W-G09RevB.01 |State=1-A|HF=-0.0504198|RMSD=9.695e-009|RMSF=1.560e-005|Dipole=-2.074 341,-0.0001025,-0.6997503|PG=C01 [X(C10H10O3)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 14:30:38 2011.