Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41898/Gau-20520.inp -scrdir=/home/scan-user-1/run/41898/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 20521. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevB.01 12-Aug-2010 20-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5358506.cx1/rwf ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ---------------------- PL1208_TS_EXO_HF_3-21G ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 2 B5 1 A4 3 D3 0 H 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 3 A8 6 D7 0 O 1 B10 3 A9 6 D8 0 C 2 B11 1 A10 3 D9 0 H 12 B12 2 A11 1 D10 0 C 12 B13 2 A12 1 D11 0 H 14 B14 12 A13 2 D12 0 C 2 B15 1 A14 14 D13 0 H 16 B16 2 A15 1 D14 0 C 16 B17 2 A16 1 D15 0 H 18 B18 16 A17 2 D16 0 O 11 B19 1 A18 14 D17 0 C 20 B20 11 A19 1 D18 0 C 11 B21 1 A20 14 D19 0 O 21 B22 20 A21 11 D20 0 Variables: B1 2.70986 B2 1.5205 B3 1.07917 B4 1.08457 B5 1.52049 B6 1.07915 B7 1.08457 B8 1.0739 B9 1.07391 B10 3.29851 B11 1.39218 B12 1.07292 B13 1.37623 B14 1.07291 B15 2.2 B16 1.06526 B17 1.39698 B18 1.06528 B19 2.26537 B20 1.39533 B21 1.19174 B22 1.1917 A1 67.7547 A2 111.20521 A3 106.24863 A4 67.75403 A5 111.21363 A6 106.24546 A7 171.85281 A8 115.79487 A9 81.6898 A10 61.38035 A11 119.98576 A12 118.62002 A13 120.08442 A14 72.64564 A15 94.15851 A16 107.34844 A17 125.25247 A18 77.99771 A19 136.76872 A20 55.93499 A21 122.06153 D1 125.86937 D2 -118.65728 D3 -0.00845 D4 -125.85082 D5 118.67533 D6 -117.36117 D7 -171.9544 D8 -110.60392 D9 144.00184 D10 166.99325 D11 -0.0064 D12 166.97632 D13 107.08771 D14 -128.94409 D15 0. D16 -108.27356 D17 -71.29889 D18 50.15991 D19 -46.6395 D20 169.49089 The following ModRedundant input section has been read: B 2 16 D B 1 18 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5205 estimate D2E/DX2 ! ! R2 R(1,10) 1.0739 estimate D2E/DX2 ! ! R3 R(1,14) 1.3922 estimate D2E/DX2 ! ! R4 R(1,18) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,19) 2.5125 estimate D2E/DX2 ! ! R6 R(1,22) 2.8101 estimate D2E/DX2 ! ! R7 R(2,6) 1.5205 estimate D2E/DX2 ! ! R8 R(2,9) 1.0739 estimate D2E/DX2 ! ! R9 R(2,12) 1.3922 estimate D2E/DX2 ! ! R10 R(2,16) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R11 R(2,17) 2.5129 estimate D2E/DX2 ! ! R12 R(2,21) 2.81 estimate D2E/DX2 ! ! R13 R(3,4) 1.0792 estimate D2E/DX2 ! ! R14 R(3,5) 1.0846 estimate D2E/DX2 ! ! R15 R(3,6) 1.5586 estimate D2E/DX2 ! ! R16 R(4,11) 2.7177 estimate D2E/DX2 ! ! R17 R(4,20) 2.6774 estimate D2E/DX2 ! ! R18 R(4,22) 2.447 estimate D2E/DX2 ! ! R19 R(6,7) 1.0792 estimate D2E/DX2 ! ! R20 R(6,8) 1.0846 estimate D2E/DX2 ! ! R21 R(7,20) 2.6765 estimate D2E/DX2 ! ! R22 R(7,21) 2.4465 estimate D2E/DX2 ! ! R23 R(7,23) 2.718 estimate D2E/DX2 ! ! R24 R(9,16) 2.5993 estimate D2E/DX2 ! ! R25 R(10,18) 2.5994 estimate D2E/DX2 ! ! R26 R(11,22) 1.1917 estimate D2E/DX2 ! ! R27 R(12,13) 1.0729 estimate D2E/DX2 ! ! R28 R(12,14) 1.3762 estimate D2E/DX2 ! ! R29 R(12,16) 2.7222 estimate D2E/DX2 ! ! R30 R(12,17) 2.8231 estimate D2E/DX2 ! ! R31 R(14,15) 1.0729 estimate D2E/DX2 ! ! R32 R(14,18) 2.7222 estimate D2E/DX2 ! ! R33 R(14,19) 2.8229 estimate D2E/DX2 ! ! R34 R(16,17) 1.0653 estimate D2E/DX2 ! ! R35 R(16,18) 1.397 estimate D2E/DX2 ! ! R36 R(16,21) 1.4816 estimate D2E/DX2 ! ! R37 R(18,19) 1.0653 estimate D2E/DX2 ! ! R38 R(18,22) 1.4816 estimate D2E/DX2 ! ! R39 R(20,21) 1.3953 estimate D2E/DX2 ! ! R40 R(20,22) 1.3954 estimate D2E/DX2 ! ! R41 R(21,23) 1.1917 estimate D2E/DX2 ! ! A1 A(3,1,10) 115.7949 estimate D2E/DX2 ! ! A2 A(3,1,14) 118.4226 estimate D2E/DX2 ! ! A3 A(3,1,18) 99.9849 estimate D2E/DX2 ! ! A4 A(3,1,19) 124.3968 estimate D2E/DX2 ! ! A5 A(3,1,22) 78.8289 estimate D2E/DX2 ! ! A6 A(10,1,14) 119.5204 estimate D2E/DX2 ! ! A7 A(10,1,19) 82.9435 estimate D2E/DX2 ! ! A8 A(10,1,22) 87.8055 estimate D2E/DX2 ! ! A9 A(14,1,22) 126.709 estimate D2E/DX2 ! ! A10 A(19,1,22) 48.5037 estimate D2E/DX2 ! ! A11 A(6,2,9) 115.7872 estimate D2E/DX2 ! ! A12 A(6,2,12) 118.4282 estimate D2E/DX2 ! ! A13 A(6,2,16) 99.9831 estimate D2E/DX2 ! ! A14 A(6,2,17) 124.3914 estimate D2E/DX2 ! ! A15 A(6,2,21) 78.826 estimate D2E/DX2 ! ! A16 A(9,2,12) 119.5274 estimate D2E/DX2 ! ! A17 A(9,2,17) 82.9507 estimate D2E/DX2 ! ! A18 A(9,2,21) 87.7928 estimate D2E/DX2 ! ! A19 A(12,2,21) 126.7113 estimate D2E/DX2 ! ! A20 A(17,2,21) 48.5062 estimate D2E/DX2 ! ! A21 A(1,3,4) 111.2052 estimate D2E/DX2 ! ! A22 A(1,3,5) 106.2486 estimate D2E/DX2 ! ! A23 A(1,3,6) 112.2447 estimate D2E/DX2 ! ! A24 A(4,3,5) 106.4839 estimate D2E/DX2 ! ! A25 A(4,3,6) 111.628 estimate D2E/DX2 ! ! A26 A(5,3,6) 108.6832 estimate D2E/DX2 ! ! A27 A(3,4,11) 122.9695 estimate D2E/DX2 ! ! A28 A(3,4,20) 108.9843 estimate D2E/DX2 ! ! A29 A(3,4,22) 105.3802 estimate D2E/DX2 ! ! A30 A(11,4,20) 49.6494 estimate D2E/DX2 ! ! A31 A(2,6,3) 112.2465 estimate D2E/DX2 ! ! A32 A(2,6,7) 111.2136 estimate D2E/DX2 ! ! A33 A(2,6,8) 106.2455 estimate D2E/DX2 ! ! A34 A(3,6,7) 111.6205 estimate D2E/DX2 ! ! A35 A(3,6,8) 108.6853 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.4822 estimate D2E/DX2 ! ! A37 A(6,7,20) 109.0144 estimate D2E/DX2 ! ! A38 A(6,7,21) 105.3984 estimate D2E/DX2 ! ! A39 A(6,7,23) 122.9695 estimate D2E/DX2 ! ! A40 A(20,7,23) 49.6573 estimate D2E/DX2 ! ! A41 A(2,12,13) 119.9858 estimate D2E/DX2 ! ! A42 A(2,12,14) 118.62 estimate D2E/DX2 ! ! A43 A(13,12,14) 120.095 estimate D2E/DX2 ! ! A44 A(13,12,16) 115.0698 estimate D2E/DX2 ! ! A45 A(13,12,17) 93.0249 estimate D2E/DX2 ! ! A46 A(14,12,16) 90.2281 estimate D2E/DX2 ! ! A47 A(14,12,17) 102.7959 estimate D2E/DX2 ! ! A48 A(1,14,12) 118.6168 estimate D2E/DX2 ! ! A49 A(1,14,15) 119.995 estimate D2E/DX2 ! ! A50 A(12,14,15) 120.0844 estimate D2E/DX2 ! ! A51 A(12,14,18) 90.2086 estimate D2E/DX2 ! ! A52 A(12,14,19) 102.7863 estimate D2E/DX2 ! ! A53 A(15,14,18) 115.0759 estimate D2E/DX2 ! ! A54 A(15,14,19) 93.0298 estimate D2E/DX2 ! ! A55 A(2,16,18) 107.3484 estimate D2E/DX2 ! ! A56 A(9,16,12) 47.2746 estimate D2E/DX2 ! ! A57 A(9,16,17) 78.6964 estimate D2E/DX2 ! ! A58 A(9,16,18) 131.4042 estimate D2E/DX2 ! ! A59 A(9,16,21) 89.001 estimate D2E/DX2 ! ! A60 A(12,16,18) 89.771 estimate D2E/DX2 ! ! A61 A(12,16,21) 127.4581 estimate D2E/DX2 ! ! A62 A(17,16,18) 125.2234 estimate D2E/DX2 ! ! A63 A(17,16,21) 118.8725 estimate D2E/DX2 ! ! A64 A(18,16,21) 107.6061 estimate D2E/DX2 ! ! A65 A(1,18,16) 107.3724 estimate D2E/DX2 ! ! A66 A(10,18,14) 47.2718 estimate D2E/DX2 ! ! A67 A(10,18,16) 131.4265 estimate D2E/DX2 ! ! A68 A(10,18,19) 78.6605 estimate D2E/DX2 ! ! A69 A(10,18,22) 89.009 estimate D2E/DX2 ! ! A70 A(14,18,16) 89.7923 estimate D2E/DX2 ! ! A71 A(14,18,22) 127.4612 estimate D2E/DX2 ! ! A72 A(16,18,19) 125.2525 estimate D2E/DX2 ! ! A73 A(16,18,22) 107.5954 estimate D2E/DX2 ! ! A74 A(19,18,22) 118.8536 estimate D2E/DX2 ! ! A75 A(4,20,7) 52.1664 estimate D2E/DX2 ! ! A76 A(4,20,21) 107.7049 estimate D2E/DX2 ! ! A77 A(7,20,22) 107.6935 estimate D2E/DX2 ! ! A78 A(21,20,22) 110.5021 estimate D2E/DX2 ! ! A79 A(2,21,7) 47.9014 estimate D2E/DX2 ! ! A80 A(2,21,20) 112.9611 estimate D2E/DX2 ! ! A81 A(2,21,23) 103.5094 estimate D2E/DX2 ! ! A82 A(7,21,16) 94.4332 estimate D2E/DX2 ! ! A83 A(16,21,20) 106.8286 estimate D2E/DX2 ! ! A84 A(16,21,23) 131.0861 estimate D2E/DX2 ! ! A85 A(20,21,23) 122.0615 estimate D2E/DX2 ! ! A86 A(1,22,4) 47.8956 estimate D2E/DX2 ! ! A87 A(1,22,11) 103.4972 estimate D2E/DX2 ! ! A88 A(1,22,20) 112.9708 estimate D2E/DX2 ! ! A89 A(4,22,18) 94.4302 estimate D2E/DX2 ! ! A90 A(11,22,18) 131.0975 estimate D2E/DX2 ! ! A91 A(11,22,20) 122.0443 estimate D2E/DX2 ! ! A92 A(18,22,20) 106.8337 estimate D2E/DX2 ! ! D1 D(10,1,3,4) -46.0933 estimate D2E/DX2 ! ! D2 D(10,1,3,5) 69.3801 estimate D2E/DX2 ! ! D3 D(10,1,3,6) -171.9544 estimate D2E/DX2 ! ! D4 D(14,1,3,4) 161.7972 estimate D2E/DX2 ! ! D5 D(14,1,3,5) -82.7295 estimate D2E/DX2 ! ! D6 D(14,1,3,6) 35.936 estimate D2E/DX2 ! ! D7 D(18,1,3,4) 59.4134 estimate D2E/DX2 ! ! D8 D(18,1,3,5) 174.8868 estimate D2E/DX2 ! ! D9 D(18,1,3,6) -66.4477 estimate D2E/DX2 ! ! D10 D(19,1,3,4) 53.4349 estimate D2E/DX2 ! ! D11 D(19,1,3,5) 168.9082 estimate D2E/DX2 ! ! D12 D(19,1,3,6) -72.4263 estimate D2E/DX2 ! ! D13 D(22,1,3,4) 35.9287 estimate D2E/DX2 ! ! D14 D(22,1,3,5) 151.402 estimate D2E/DX2 ! ! D15 D(22,1,3,6) -89.9325 estimate D2E/DX2 ! ! D16 D(3,1,14,12) -38.2255 estimate D2E/DX2 ! ! D17 D(3,1,14,15) 154.7987 estimate D2E/DX2 ! ! D18 D(10,1,14,12) 170.7218 estimate D2E/DX2 ! ! D19 D(10,1,14,15) 3.746 estimate D2E/DX2 ! ! D20 D(22,1,14,12) 59.1717 estimate D2E/DX2 ! ! D21 D(22,1,14,15) -107.8041 estimate D2E/DX2 ! ! D22 D(3,1,18,16) 62.7539 estimate D2E/DX2 ! ! D23 D(3,1,22,4) -18.9765 estimate D2E/DX2 ! ! D24 D(3,1,22,11) -96.1388 estimate D2E/DX2 ! ! D25 D(3,1,22,20) 37.8389 estimate D2E/DX2 ! ! D26 D(10,1,22,4) 97.86 estimate D2E/DX2 ! ! D27 D(10,1,22,11) 20.6978 estimate D2E/DX2 ! ! D28 D(10,1,22,20) 154.6755 estimate D2E/DX2 ! ! D29 D(14,1,22,4) -136.2306 estimate D2E/DX2 ! ! D30 D(14,1,22,11) 146.6071 estimate D2E/DX2 ! ! D31 D(14,1,22,20) -79.4152 estimate D2E/DX2 ! ! D32 D(19,1,22,4) -179.6233 estimate D2E/DX2 ! ! D33 D(19,1,22,11) 103.2144 estimate D2E/DX2 ! ! D34 D(19,1,22,20) -122.8079 estimate D2E/DX2 ! ! D35 D(9,2,6,3) 171.9724 estimate D2E/DX2 ! ! D36 D(9,2,6,7) 46.1133 estimate D2E/DX2 ! ! D37 D(9,2,6,8) -69.3606 estimate D2E/DX2 ! ! D38 D(12,2,6,3) -35.906 estimate D2E/DX2 ! ! D39 D(12,2,6,7) -161.7651 estimate D2E/DX2 ! ! D40 D(12,2,6,8) 82.7611 estimate D2E/DX2 ! ! D41 D(16,2,6,3) 66.4788 estimate D2E/DX2 ! ! D42 D(16,2,6,7) -59.3803 estimate D2E/DX2 ! ! D43 D(16,2,6,8) -174.8541 estimate D2E/DX2 ! ! D44 D(17,2,6,3) 72.4438 estimate D2E/DX2 ! ! D45 D(17,2,6,7) -53.4153 estimate D2E/DX2 ! ! D46 D(17,2,6,8) -168.8891 estimate D2E/DX2 ! ! D47 D(21,2,6,3) 89.9645 estimate D2E/DX2 ! ! D48 D(21,2,6,7) -35.8946 estimate D2E/DX2 ! ! D49 D(21,2,6,8) -151.3684 estimate D2E/DX2 ! ! D50 D(6,2,12,13) -154.8015 estimate D2E/DX2 ! ! D51 D(6,2,12,14) 38.1988 estimate D2E/DX2 ! ! D52 D(9,2,12,13) -3.7405 estimate D2E/DX2 ! ! D53 D(9,2,12,14) -170.7401 estimate D2E/DX2 ! ! D54 D(21,2,12,13) 107.7993 estimate D2E/DX2 ! ! D55 D(21,2,12,14) -59.2004 estimate D2E/DX2 ! ! D56 D(6,2,16,18) -62.7583 estimate D2E/DX2 ! ! D57 D(6,2,21,7) 18.9607 estimate D2E/DX2 ! ! D58 D(6,2,21,20) -37.8369 estimate D2E/DX2 ! ! D59 D(6,2,21,23) 96.1665 estimate D2E/DX2 ! ! D60 D(9,2,21,7) -97.8715 estimate D2E/DX2 ! ! D61 D(9,2,21,20) -154.669 estimate D2E/DX2 ! ! D62 D(9,2,21,23) -20.6657 estimate D2E/DX2 ! ! D63 D(12,2,21,7) 136.22 estimate D2E/DX2 ! ! D64 D(12,2,21,20) 79.4224 estimate D2E/DX2 ! ! D65 D(12,2,21,23) -146.5742 estimate D2E/DX2 ! ! D66 D(17,2,21,7) 179.5908 estimate D2E/DX2 ! ! D67 D(17,2,21,20) 122.7933 estimate D2E/DX2 ! ! D68 D(17,2,21,23) -103.2034 estimate D2E/DX2 ! ! D69 D(1,3,4,11) -22.1299 estimate D2E/DX2 ! ! D70 D(1,3,4,20) -75.7607 estimate D2E/DX2 ! ! D71 D(1,3,4,22) -43.2863 estimate D2E/DX2 ! ! D72 D(5,3,4,11) -137.4578 estimate D2E/DX2 ! ! D73 D(5,3,4,20) 168.9114 estimate D2E/DX2 ! ! D74 D(5,3,4,22) -158.6141 estimate D2E/DX2 ! ! D75 D(6,3,4,11) 104.0727 estimate D2E/DX2 ! ! D76 D(6,3,4,20) 50.4419 estimate D2E/DX2 ! ! D77 D(6,3,4,22) 82.9163 estimate D2E/DX2 ! ! D78 D(1,3,6,2) -0.0147 estimate D2E/DX2 ! ! D79 D(1,3,6,7) 125.6227 estimate D2E/DX2 ! ! D80 D(1,3,6,8) -117.2344 estimate D2E/DX2 ! ! D81 D(4,3,6,2) -125.6454 estimate D2E/DX2 ! ! D82 D(4,3,6,7) -0.008 estimate D2E/DX2 ! ! D83 D(4,3,6,8) 117.1349 estimate D2E/DX2 ! ! D84 D(5,3,6,2) 117.2066 estimate D2E/DX2 ! ! D85 D(5,3,6,7) -117.1561 estimate D2E/DX2 ! ! D86 D(5,3,6,8) -0.0132 estimate D2E/DX2 ! ! D87 D(3,4,20,7) -52.9451 estimate D2E/DX2 ! ! D88 D(3,4,20,21) -16.4614 estimate D2E/DX2 ! ! D89 D(11,4,20,7) -170.5177 estimate D2E/DX2 ! ! D90 D(11,4,20,21) -134.0341 estimate D2E/DX2 ! ! D91 D(3,4,22,1) 27.7866 estimate D2E/DX2 ! ! D92 D(3,4,22,18) 5.1048 estimate D2E/DX2 ! ! D93 D(2,6,7,20) 75.7408 estimate D2E/DX2 ! ! D94 D(2,6,7,21) 43.2544 estimate D2E/DX2 ! ! D95 D(2,6,7,23) 22.084 estimate D2E/DX2 ! ! D96 D(3,6,7,20) -50.4648 estimate D2E/DX2 ! ! D97 D(3,6,7,21) -82.9512 estimate D2E/DX2 ! ! D98 D(3,6,7,23) -104.1216 estimate D2E/DX2 ! ! D99 D(8,6,7,20) -168.9317 estimate D2E/DX2 ! ! D100 D(8,6,7,21) 158.5818 estimate D2E/DX2 ! ! D101 D(8,6,7,23) 137.4115 estimate D2E/DX2 ! ! D102 D(6,7,20,4) 52.9567 estimate D2E/DX2 ! ! D103 D(6,7,20,22) 16.4794 estimate D2E/DX2 ! ! D104 D(23,7,20,4) 170.5055 estimate D2E/DX2 ! ! D105 D(23,7,20,22) 134.0282 estimate D2E/DX2 ! ! D106 D(6,7,21,2) -27.7648 estimate D2E/DX2 ! ! D107 D(6,7,21,16) -5.0703 estimate D2E/DX2 ! ! D108 D(2,12,14,1) 0.0125 estimate D2E/DX2 ! ! D109 D(2,12,14,15) 166.9763 estimate D2E/DX2 ! ! D110 D(2,12,14,18) 47.5099 estimate D2E/DX2 ! ! D111 D(2,12,14,19) 65.7836 estimate D2E/DX2 ! ! D112 D(13,12,14,1) -166.9726 estimate D2E/DX2 ! ! D113 D(13,12,14,15) -0.0087 estimate D2E/DX2 ! ! D114 D(13,12,14,18) -119.4751 estimate D2E/DX2 ! ! D115 D(13,12,14,19) -101.2015 estimate D2E/DX2 ! ! D116 D(16,12,14,1) -47.497 estimate D2E/DX2 ! ! D117 D(16,12,14,15) 119.4669 estimate D2E/DX2 ! ! D118 D(16,12,14,18) 0.0005 estimate D2E/DX2 ! ! D119 D(16,12,14,19) 18.2742 estimate D2E/DX2 ! ! D120 D(17,12,14,1) -65.776 estimate D2E/DX2 ! ! D121 D(17,12,14,15) 101.1878 estimate D2E/DX2 ! ! D122 D(17,12,14,18) -18.2785 estimate D2E/DX2 ! ! D123 D(17,12,14,19) -0.0049 estimate D2E/DX2 ! ! D124 D(13,12,16,9) -81.5713 estimate D2E/DX2 ! ! D125 D(13,12,16,18) 123.741 estimate D2E/DX2 ! ! D126 D(13,12,16,21) -124.0502 estimate D2E/DX2 ! ! D127 D(14,12,16,9) 154.6867 estimate D2E/DX2 ! ! D128 D(14,12,16,18) -0.001 estimate D2E/DX2 ! ! D129 D(14,12,16,21) 112.2078 estimate D2E/DX2 ! ! D130 D(16,12,17,2) 59.1703 estimate D2E/DX2 ! ! D131 D(12,14,18,10) -154.7011 estimate D2E/DX2 ! ! D132 D(12,14,18,16) -0.001 estimate D2E/DX2 ! ! D133 D(12,14,18,22) -112.2145 estimate D2E/DX2 ! ! D134 D(15,14,18,10) 81.5781 estimate D2E/DX2 ! ! D135 D(15,14,18,16) -123.7218 estimate D2E/DX2 ! ! D136 D(15,14,18,22) 124.0647 estimate D2E/DX2 ! ! D137 D(18,14,19,1) -59.2018 estimate D2E/DX2 ! ! D138 D(2,16,18,1) 0.0 estimate D2E/DX2 ! ! D139 D(2,16,18,10) -0.6606 estimate D2E/DX2 ! ! D140 D(2,16,18,14) -25.4118 estimate D2E/DX2 ! ! D141 D(2,16,18,19) -108.2736 estimate D2E/DX2 ! ! D142 D(2,16,18,22) 104.1516 estimate D2E/DX2 ! ! D143 D(9,16,18,1) 0.6568 estimate D2E/DX2 ! ! D144 D(9,16,18,10) -0.0038 estimate D2E/DX2 ! ! D145 D(9,16,18,14) -24.755 estimate D2E/DX2 ! ! D146 D(9,16,18,19) -107.6168 estimate D2E/DX2 ! ! D147 D(9,16,18,22) 104.8084 estimate D2E/DX2 ! ! D148 D(12,16,18,1) 25.4123 estimate D2E/DX2 ! ! D149 D(12,16,18,10) 24.7517 estimate D2E/DX2 ! ! D150 D(12,16,18,14) 0.0005 estimate D2E/DX2 ! ! D151 D(12,16,18,19) -82.8613 estimate D2E/DX2 ! ! D152 D(12,16,18,22) 129.5639 estimate D2E/DX2 ! ! D153 D(17,16,18,1) 108.2739 estimate D2E/DX2 ! ! D154 D(17,16,18,10) 107.6133 estimate D2E/DX2 ! ! D155 D(17,16,18,14) 82.8621 estimate D2E/DX2 ! ! D156 D(17,16,18,19) 0.0003 estimate D2E/DX2 ! ! D157 D(17,16,18,22) -147.5745 estimate D2E/DX2 ! ! D158 D(21,16,18,1) -104.1418 estimate D2E/DX2 ! ! D159 D(21,16,18,10) -104.8023 estimate D2E/DX2 ! ! D160 D(21,16,18,14) -129.5535 estimate D2E/DX2 ! ! D161 D(21,16,18,19) 147.5847 estimate D2E/DX2 ! ! D162 D(21,16,18,22) 0.0098 estimate D2E/DX2 ! ! D163 D(9,16,21,7) -44.1831 estimate D2E/DX2 ! ! D164 D(9,16,21,20) -128.7588 estimate D2E/DX2 ! ! D165 D(9,16,21,23) 49.4518 estimate D2E/DX2 ! ! D166 D(12,16,21,7) -14.4359 estimate D2E/DX2 ! ! D167 D(12,16,21,20) -99.0116 estimate D2E/DX2 ! ! D168 D(12,16,21,23) 79.199 estimate D2E/DX2 ! ! D169 D(17,16,21,7) -120.6811 estimate D2E/DX2 ! ! D170 D(17,16,21,20) 154.7433 estimate D2E/DX2 ! ! D171 D(17,16,21,23) -27.0461 estimate D2E/DX2 ! ! D172 D(18,16,21,7) 89.3236 estimate D2E/DX2 ! ! D173 D(18,16,21,20) 4.748 estimate D2E/DX2 ! ! D174 D(18,16,21,23) -177.0414 estimate D2E/DX2 ! ! D175 D(10,18,22,4) 44.1698 estimate D2E/DX2 ! ! D176 D(10,18,22,11) -49.4143 estimate D2E/DX2 ! ! D177 D(10,18,22,20) 128.7672 estimate D2E/DX2 ! ! D178 D(14,18,22,4) 14.4193 estimate D2E/DX2 ! ! D179 D(14,18,22,11) -79.1648 estimate D2E/DX2 ! ! D180 D(14,18,22,20) 99.0168 estimate D2E/DX2 ! ! D181 D(16,18,22,4) -89.3616 estimate D2E/DX2 ! ! D182 D(16,18,22,11) 177.0543 estimate D2E/DX2 ! ! D183 D(16,18,22,20) -4.7642 estimate D2E/DX2 ! ! D184 D(19,18,22,4) 120.6339 estimate D2E/DX2 ! ! D185 D(19,18,22,11) 27.0497 estimate D2E/DX2 ! ! D186 D(19,18,22,20) -154.7687 estimate D2E/DX2 ! ! D187 D(4,20,21,2) 7.5356 estimate D2E/DX2 ! ! D188 D(4,20,21,16) 61.5599 estimate D2E/DX2 ! ! D189 D(4,20,21,23) -116.8487 estimate D2E/DX2 ! ! D190 D(22,20,21,2) -61.9913 estimate D2E/DX2 ! ! D191 D(22,20,21,16) -7.967 estimate D2E/DX2 ! ! D192 D(22,20,21,23) 173.6244 estimate D2E/DX2 ! ! D193 D(7,20,22,1) -7.5405 estimate D2E/DX2 ! ! D194 D(7,20,22,11) 116.8191 estimate D2E/DX2 ! ! D195 D(7,20,22,18) -61.5642 estimate D2E/DX2 ! ! D196 D(21,20,22,1) 61.9972 estimate D2E/DX2 ! ! D197 D(21,20,22,11) -173.6432 estimate D2E/DX2 ! ! D198 D(21,20,22,18) 7.9735 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.709859 3 6 0 1.407329 0.000000 0.575619 4 1 0 1.991795 -0.815297 0.177757 5 1 0 1.877253 0.913700 0.228319 6 6 0 1.407314 -0.000207 2.134227 7 1 0 1.991681 -0.815724 2.531746 8 1 0 1.877433 0.913276 2.481816 9 1 0 -0.069946 -0.135163 3.772917 10 1 0 -0.070084 -0.135191 -1.063060 11 8 0 0.876245 -3.054942 -0.883016 12 6 0 -0.988710 0.718292 2.043013 13 1 0 -1.843352 1.080659 2.580997 14 6 0 -0.988638 0.718406 0.666783 15 1 0 -1.843368 1.080771 0.128943 16 6 0 -0.680762 -1.986442 2.053641 17 1 0 -1.550947 -1.976738 2.668016 18 6 0 -0.680715 -1.986306 0.656661 19 1 0 -1.550562 -1.976480 0.041776 20 8 0 1.223281 -3.093725 1.355283 21 6 0 0.502819 -2.756843 2.501751 22 6 0 0.502827 -2.756864 0.208745 23 8 0 0.875738 -3.055008 3.593617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709859 0.000000 3 C 1.520498 2.556474 0.000000 4 H 2.159526 3.323176 1.079168 0.000000 5 H 2.100251 3.242987 1.084570 1.733524 0.000000 6 C 2.556455 1.520489 1.558608 2.198582 2.165307 7 H 3.322941 2.159612 2.198478 2.353989 2.882668 8 H 3.243183 2.100198 2.165331 2.882660 2.253497 9 H 3.775985 1.073896 3.524674 4.199825 4.178022 10 H 1.073911 3.775991 2.210496 2.500702 2.561240 11 O 3.298514 4.796793 3.426709 2.717664 4.241132 12 C 2.380629 1.392183 2.900034 3.835946 3.397800 13 H 3.350718 2.140648 3.969420 4.906991 4.405209 14 C 1.392161 2.380687 2.503014 3.387384 2.905808 15 H 2.140724 3.350701 3.454652 4.278543 3.725695 16 C 2.937147 2.200003 3.238924 3.468873 4.276221 17 H 3.664866 2.512902 4.127592 4.483454 5.104832 18 C 2.199997 2.936734 2.883038 2.956843 3.890592 19 H 2.512461 3.664612 3.597302 3.730299 4.487522 20 O 3.592261 3.591995 3.195760 2.677389 4.213927 21 C 3.756563 2.810039 3.482572 3.374552 4.531054 22 C 2.810108 3.756155 2.924554 2.446971 3.919498 23 O 4.797298 3.298639 4.327120 4.234381 5.298953 6 7 8 9 10 6 C 0.000000 7 H 1.079154 0.000000 8 H 1.084565 1.733490 0.000000 9 H 2.210388 2.500794 2.560947 0.000000 10 H 3.524708 4.199598 4.178307 4.835976 0.000000 11 O 4.326337 4.233071 5.298228 5.576566 3.074556 12 C 2.503097 3.387447 2.906087 2.136605 3.349626 13 H 3.454664 4.278571 3.725868 2.458428 4.231066 14 C 2.900067 3.835876 3.398041 3.349723 2.136522 15 H 3.969460 4.906909 4.405499 4.231083 2.458449 16 C 2.882999 2.956538 3.890509 2.599277 3.676123 17 H 3.597626 3.730514 4.487832 2.608748 4.416467 18 C 3.238465 3.468127 4.275849 3.675706 2.599410 19 H 4.127110 4.482721 5.104472 4.416343 2.608222 20 O 3.195383 2.676526 4.213437 4.033668 4.034116 21 C 2.924419 2.446539 3.919150 2.969365 4.461967 22 C 3.482058 3.373580 4.530598 4.461468 2.969660 23 O 3.426980 2.717957 4.241081 3.074404 5.577145 11 12 13 14 15 11 O 0.000000 12 C 5.126109 0.000000 13 H 6.041423 1.072916 0.000000 14 C 4.485289 1.376230 2.127434 0.000000 15 H 5.052175 2.127321 2.452053 1.072913 0.000000 16 C 3.491406 2.722229 3.322173 3.055220 3.803145 17 H 4.434368 2.823105 3.072580 3.403664 3.985067 18 C 2.436537 3.054780 3.802771 2.722202 3.322229 19 H 2.812066 3.403296 3.984905 2.822907 3.072477 20 O 2.265374 4.460644 5.322790 4.460825 5.323031 21 C 3.418326 3.809417 4.498580 4.203440 5.085478 22 C 1.191736 4.203085 5.085146 3.809431 4.498715 23 O 4.476633 4.485346 5.051989 5.126491 6.041702 16 17 18 19 20 16 C 0.000000 17 H 1.065258 0.000000 18 C 1.396980 2.191562 0.000000 19 H 2.191861 2.626241 1.065277 0.000000 20 O 2.310662 3.266079 2.310768 3.266151 0.000000 21 C 1.481615 2.203216 2.323540 3.298002 1.395330 22 C 2.323375 3.297665 1.481607 2.203017 1.395377 23 O 2.436401 2.812153 3.491472 4.434606 2.265486 21 22 23 21 C 0.000000 22 C 2.293005 0.000000 23 O 1.191697 3.418378 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346292 1.354648 0.093225 2 6 0 -1.345383 -1.355211 0.093627 3 6 0 -0.946497 0.779364 1.442715 4 1 0 0.001065 1.177593 1.771567 5 1 0 -1.689274 1.126520 2.152685 6 6 0 -0.945779 -0.779244 1.442873 7 1 0 0.002232 -1.176396 1.771686 8 1 0 -1.688061 -1.126976 2.153072 9 1 0 -1.235287 -2.418247 -0.011660 10 1 0 -1.236922 2.417729 -0.012519 11 8 0 1.831419 2.238726 0.065841 12 6 0 -2.315072 -0.688800 -0.650533 13 1 0 -2.905015 -1.227088 -1.367026 14 6 0 -2.315624 0.687429 -0.650636 15 1 0 -2.905949 1.224965 -1.367374 16 6 0 0.365781 -0.698599 -1.123251 17 1 0 0.109598 -1.313184 -1.954773 18 6 0 0.365194 0.698381 -1.123374 19 1 0 0.108579 1.313056 -1.954721 20 8 0 1.967895 0.000521 0.387914 21 6 0 1.440693 -1.146212 -0.207069 22 6 0 1.439946 1.146793 -0.207408 23 8 0 1.832840 -2.237906 0.066002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2076325 0.8986140 0.6845652 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1484171903 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.605354717 A.U. after 15 cycles Convg = 0.5813D-08 -V/T = 2.0021 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52150 -20.47127 -20.47077 -11.35170 -11.35079 Alpha occ. eigenvalues -- -11.23038 -11.22955 -11.22150 -11.22113 -11.19786 Alpha occ. eigenvalues -- -11.19755 -11.19543 -11.19508 -1.50352 -1.43899 Alpha occ. eigenvalues -- -1.38678 -1.17975 -1.11070 -1.04590 -1.04523 Alpha occ. eigenvalues -- -0.94019 -0.87426 -0.85380 -0.83575 -0.78847 Alpha occ. eigenvalues -- -0.73303 -0.70565 -0.69531 -0.69140 -0.65463 Alpha occ. eigenvalues -- -0.63152 -0.62982 -0.61560 -0.61338 -0.60620 Alpha occ. eigenvalues -- -0.58307 -0.57050 -0.57040 -0.51984 -0.51901 Alpha occ. eigenvalues -- -0.49748 -0.48596 -0.46866 -0.45827 -0.43792 Alpha occ. eigenvalues -- -0.35171 -0.32694 Alpha virt. eigenvalues -- 0.06350 0.09557 0.21146 0.22559 0.23963 Alpha virt. eigenvalues -- 0.27451 0.28521 0.28822 0.30151 0.30890 Alpha virt. eigenvalues -- 0.33167 0.33924 0.35727 0.36000 0.38219 Alpha virt. eigenvalues -- 0.38668 0.40030 0.40951 0.42082 0.44846 Alpha virt. eigenvalues -- 0.47961 0.47969 0.56195 0.58065 0.63758 Alpha virt. eigenvalues -- 0.67008 0.68443 0.71204 0.83571 0.87920 Alpha virt. eigenvalues -- 0.88726 0.91033 0.93783 0.94546 0.98166 Alpha virt. eigenvalues -- 0.98216 1.00236 1.01165 1.02768 1.03175 Alpha virt. eigenvalues -- 1.06837 1.07839 1.08171 1.09700 1.11657 Alpha virt. eigenvalues -- 1.13511 1.16276 1.19050 1.20898 1.23088 Alpha virt. eigenvalues -- 1.25783 1.26287 1.29480 1.29783 1.30015 Alpha virt. eigenvalues -- 1.32087 1.33105 1.33764 1.34884 1.38353 Alpha virt. eigenvalues -- 1.40080 1.41767 1.42998 1.51143 1.55059 Alpha virt. eigenvalues -- 1.60914 1.64572 1.70222 1.76879 1.77925 Alpha virt. eigenvalues -- 1.82771 1.89388 1.90674 1.92652 1.93750 Alpha virt. eigenvalues -- 1.95881 1.96972 2.01737 2.03126 2.09336 Alpha virt. eigenvalues -- 2.15251 2.16632 2.32555 2.44629 2.52378 Alpha virt. eigenvalues -- 2.64545 3.34037 3.57490 3.72375 3.95649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457848 -0.046983 0.262876 -0.042932 -0.053071 -0.063498 2 C -0.046983 5.457829 -0.063496 0.002894 0.003633 0.262850 3 C 0.262876 -0.063496 5.492806 0.381243 0.395324 0.219890 4 H -0.042932 0.002894 0.381243 0.454659 -0.024911 -0.032895 5 H -0.053071 0.003633 0.395324 -0.024911 0.474638 -0.043415 6 C -0.063498 0.262850 0.219890 -0.032895 -0.043415 5.492871 7 H 0.002894 -0.042922 -0.032910 -0.003941 0.001853 0.381243 8 H 0.003632 -0.053073 -0.043405 0.001851 -0.005815 0.395317 9 H 0.000049 0.396697 0.002274 -0.000039 -0.000023 -0.032640 10 H 0.396704 0.000049 -0.032625 -0.000624 -0.001032 0.002274 11 O -0.000421 0.000000 -0.002476 0.002829 -0.000022 0.000036 12 C -0.102457 0.404873 0.011017 -0.000327 0.000351 -0.106307 13 H 0.002498 -0.035163 -0.000007 0.000001 -0.000006 0.001792 14 C 0.404844 -0.102439 -0.106346 0.003997 -0.001937 0.011018 15 H -0.035153 0.002500 0.001792 -0.000024 -0.000018 -0.000007 16 C -0.020595 0.092740 -0.003564 0.000724 -0.000032 -0.020073 17 H 0.000736 -0.009614 0.000006 -0.000008 0.000001 0.000222 18 C 0.092757 -0.020619 -0.020065 -0.005071 0.001522 -0.003576 19 H -0.009627 0.000736 0.000222 0.000044 0.000001 0.000006 20 O -0.000482 -0.000483 0.001007 0.000572 0.000025 0.001005 21 C 0.001576 -0.008707 0.002107 -0.000209 0.000005 -0.017586 22 C -0.008704 0.001580 -0.017592 0.002930 0.000018 0.002106 23 O 0.000000 -0.000422 0.000036 -0.000009 0.000000 -0.002472 7 8 9 10 11 12 1 C 0.002894 0.003632 0.000049 0.396704 -0.000421 -0.102457 2 C -0.042922 -0.053073 0.396697 0.000049 0.000000 0.404873 3 C -0.032910 -0.043405 0.002274 -0.032625 -0.002476 0.011017 4 H -0.003941 0.001851 -0.000039 -0.000624 0.002829 -0.000327 5 H 0.001853 -0.005815 -0.000023 -0.001032 -0.000022 0.000351 6 C 0.381243 0.395317 -0.032640 0.002274 0.000036 -0.106307 7 H 0.454667 -0.024910 -0.000622 -0.000039 -0.000010 0.003994 8 H -0.024910 0.474625 -0.001033 -0.000023 0.000000 -0.001932 9 H -0.000622 -0.001033 0.415812 0.000001 0.000000 -0.035582 10 H -0.000039 -0.000023 0.000001 0.415830 0.001412 0.003180 11 O -0.000010 0.000000 0.000000 0.001412 8.143525 0.000002 12 C 0.003994 -0.001932 -0.035582 0.003180 0.000002 5.272986 13 H -0.000024 -0.000018 -0.001953 -0.000030 0.000000 0.404192 14 C -0.000327 0.000350 0.003177 -0.035603 0.000029 0.450377 15 H 0.000001 -0.000006 -0.000030 -0.001955 0.000000 -0.034792 16 C -0.005075 0.001522 -0.012655 0.000503 0.003369 -0.031097 17 H 0.000044 0.000001 0.000208 -0.000008 -0.000003 -0.004646 18 C 0.000726 -0.000031 0.000504 -0.012652 -0.081962 -0.030526 19 H -0.000008 0.000001 -0.000008 0.000210 -0.000658 -0.000027 20 O 0.000581 0.000025 0.000022 0.000022 -0.045451 -0.000018 21 C 0.002920 0.000017 0.000810 -0.000023 -0.001232 0.000217 22 C -0.000210 0.000005 -0.000023 0.000809 0.566386 0.000330 23 O 0.002818 -0.000022 0.001413 0.000000 -0.000001 0.000029 13 14 15 16 17 18 1 C 0.002498 0.404844 -0.035153 -0.020595 0.000736 0.092757 2 C -0.035163 -0.102439 0.002500 0.092740 -0.009614 -0.020619 3 C -0.000007 -0.106346 0.001792 -0.003564 0.000006 -0.020065 4 H 0.000001 0.003997 -0.000024 0.000724 -0.000008 -0.005071 5 H -0.000006 -0.001937 -0.000018 -0.000032 0.000001 0.001522 6 C 0.001792 0.011018 -0.000007 -0.020073 0.000222 -0.003576 7 H -0.000024 -0.000327 0.000001 -0.005075 0.000044 0.000726 8 H -0.000018 0.000350 -0.000006 0.001522 0.000001 -0.000031 9 H -0.001953 0.003177 -0.000030 -0.012655 0.000208 0.000504 10 H -0.000030 -0.035603 -0.001955 0.000503 -0.000008 -0.012652 11 O 0.000000 0.000029 0.000000 0.003369 -0.000003 -0.081962 12 C 0.404192 0.450377 -0.034792 -0.031097 -0.004646 -0.030526 13 H 0.417899 -0.034767 -0.001704 0.001104 0.000086 -0.000020 14 C -0.034767 5.272980 0.404197 -0.030488 -0.000027 -0.031108 15 H -0.001704 0.404197 0.417922 -0.000021 0.000003 0.001104 16 C 0.001104 -0.030488 -0.000021 5.967826 0.394808 0.171816 17 H 0.000086 -0.000027 0.000003 0.394808 0.386204 -0.025993 18 C -0.000020 -0.031108 0.001104 0.171816 -0.025993 5.967796 19 H 0.000003 -0.004650 0.000086 -0.025946 -0.000253 0.394786 20 O 0.000000 -0.000018 0.000000 -0.104105 0.001466 -0.104071 21 C -0.000020 0.000330 0.000002 0.138937 -0.027174 -0.075124 22 C 0.000002 0.000219 -0.000020 -0.075169 0.002249 0.138864 23 O 0.000000 0.000002 0.000000 -0.081992 -0.000662 0.003372 19 20 21 22 23 1 C -0.009627 -0.000482 0.001576 -0.008704 0.000000 2 C 0.000736 -0.000483 -0.008707 0.001580 -0.000422 3 C 0.000222 0.001007 0.002107 -0.017592 0.000036 4 H 0.000044 0.000572 -0.000209 0.002930 -0.000009 5 H 0.000001 0.000025 0.000005 0.000018 0.000000 6 C 0.000006 0.001005 -0.017586 0.002106 -0.002472 7 H -0.000008 0.000581 0.002920 -0.000210 0.002818 8 H 0.000001 0.000025 0.000017 0.000005 -0.000022 9 H -0.000008 0.000022 0.000810 -0.000023 0.001413 10 H 0.000210 0.000022 -0.000023 0.000809 0.000000 11 O -0.000658 -0.045451 -0.001232 0.566386 -0.000001 12 C -0.000027 -0.000018 0.000217 0.000330 0.000029 13 H 0.000003 0.000000 -0.000020 0.000002 0.000000 14 C -0.004650 -0.000018 0.000330 0.000219 0.000002 15 H 0.000086 0.000000 0.000002 -0.000020 0.000000 16 C -0.025946 -0.104105 0.138937 -0.075169 -0.081992 17 H -0.000253 0.001466 -0.027174 0.002249 -0.000662 18 C 0.394786 -0.104071 -0.075124 0.138864 0.003372 19 H 0.386186 0.001466 0.002246 -0.027196 -0.000003 20 O 0.001466 8.643423 0.183416 0.183426 -0.045428 21 C 0.002246 0.183416 4.415050 -0.080178 0.566411 22 C -0.027196 0.183426 -0.080178 4.415285 -0.001234 23 O -0.000003 -0.045428 0.566411 -0.001234 8.143489 Mulliken atomic charges: 1 1 C -0.242494 2 C -0.242461 3 C -0.448114 4 H 0.259247 5 H 0.252911 6 C -0.448163 7 H 0.259256 8 H 0.252923 9 H 0.263640 10 H 0.263620 11 O -0.585351 12 C -0.203838 13 H 0.246136 14 C -0.203811 15 H 0.246123 16 C -0.362539 17 H 0.282356 18 C -0.362429 19 H 0.282384 20 O -0.716401 21 C 0.896209 22 C 0.896117 23 O -0.585321 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021126 2 C 0.021180 3 C 0.064044 6 C 0.064015 11 O -0.585351 12 C 0.042298 14 C 0.042311 16 C -0.080183 18 C -0.080045 20 O -0.716401 21 C 0.896209 22 C 0.896117 23 O -0.585321 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1849.8092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8645 Y= -0.0018 Z= -2.1029 Tot= 6.2301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.5369 YY= -84.7314 ZZ= -70.2311 XY= -0.0006 XZ= -2.2904 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3704 YY= -4.5649 ZZ= 9.9353 XY= -0.0006 XZ= -2.2904 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1964 YYY= -0.0231 ZZZ= 1.5844 XYY= -32.4363 XXY= 0.0177 XXZ= -14.4963 XZZ= 0.4654 YZZ= 0.0001 YYZ= -5.4866 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.8764 YYYY= -857.0476 ZZZZ= -405.5010 XXXY= 0.0277 XXXZ= 13.6815 YYYX= -0.0151 YYYZ= -0.0012 ZZZX= 5.7433 ZZZY= -0.0001 XXYY= -375.2475 XXZZ= -246.7360 YYZZ= -185.7774 XXYZ= 0.0053 YYXZ= 0.9853 ZZXY= -0.0023 N-N= 8.241484171903D+02 E-N=-3.065381842369D+03 KE= 6.043225838263D+02 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 -0.005072503 -0.014835068 0.004956602 2 6 -0.005088230 -0.014866227 -0.004961967 3 6 -0.000026803 0.000043025 -0.000013669 4 1 0.000018578 -0.000006992 -0.000003054 5 1 0.000008550 0.000019586 -0.000003550 6 6 -0.000019008 0.000049662 -0.000009190 7 1 0.000013902 -0.000009188 0.000022357 8 1 0.000014074 0.000024831 -0.000004556 9 1 -0.000016137 0.000021593 0.000023702 10 1 0.000002260 0.000013255 -0.000013121 11 8 -0.000041926 0.000022938 0.000064914 12 6 0.000055102 0.000006571 0.000183351 13 1 0.000009902 0.000022486 0.000000331 14 6 -0.000011445 -0.000030815 -0.000122722 15 1 0.000018096 0.000021943 -0.000021327 16 6 0.005048365 0.014822481 0.004903118 17 1 -0.000016514 0.000003506 0.000049466 18 6 0.005129577 0.014715135 -0.004983298 19 1 -0.000037356 -0.000007911 0.000012413 20 8 0.000066314 -0.000024439 0.000022514 21 6 -0.000111908 -0.000022208 -0.000004745 22 6 0.000026459 0.000004659 -0.000078856 23 8 0.000030653 0.000011176 -0.000018713 ------------------------------------------------------------------- Cartesian Forces: Max 0.014866227 RMS 0.003954284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004414625 RMS 0.000661116 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007182 RMS(Int)= 0.00023950 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000103 -0.000310 0.000109 2 6 0 0.000018 0.000045 2.709871 3 6 0 1.407307 -0.000139 0.575705 4 1 0 1.991789 -0.815330 0.177792 5 1 0 1.877195 0.913580 0.228407 6 6 0 1.407310 -0.000242 2.134270 7 1 0 1.991712 -0.815716 2.531753 8 1 0 1.877391 0.913259 2.481863 9 1 0 -0.069927 -0.135077 3.772932 10 1 0 -0.070149 -0.135386 -1.063129 11 8 0 0.876323 -3.054990 -0.883044 12 6 0 -0.988721 0.718337 2.043034 13 1 0 -1.843352 1.080739 2.581010 14 6 0 -0.988705 0.718365 0.666856 15 1 0 -1.843431 1.080745 0.129020 16 6 0 -0.680714 -1.986304 2.053597 17 1 0 -1.550927 -1.976662 2.668015 18 6 0 -0.680633 -1.986055 0.656525 19 1 0 -1.550624 -1.976333 0.041596 20 8 0 1.223338 -3.093711 1.355251 21 6 0 0.502865 -2.756792 2.501713 22 6 0 0.502896 -2.756834 0.208682 23 8 0 0.875775 -3.055012 3.593582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709762 0.000000 3 C 1.520564 2.556389 0.000000 4 H 2.159506 3.323163 1.079116 0.000000 5 H 2.100372 3.242839 1.084570 1.733443 0.000000 6 C 2.556454 1.520456 1.558565 2.198589 2.165220 7 H 3.322866 2.159638 2.198367 2.353962 2.882531 8 H 3.243254 2.100113 2.165344 2.882682 2.253456 9 H 3.775875 1.073895 3.524584 4.199816 4.177874 10 H 1.074070 3.776081 2.210643 2.500759 2.561355 11 O 3.298356 4.796894 3.426662 2.717667 4.241063 12 C 2.380622 1.392200 2.900037 3.835975 3.397715 13 H 3.350714 2.140682 3.969425 4.907020 4.405128 14 C 1.392257 2.380644 2.503085 3.387440 2.905810 15 H 2.140830 3.350673 3.454727 4.278597 3.725705 16 C 2.936701 2.199927 3.238649 3.468731 4.275926 17 H 3.664525 2.512877 4.127415 4.483385 5.104626 18 C 2.199361 2.936684 2.882688 2.956623 3.890199 19 H 2.512072 3.664731 3.597217 3.730304 4.487364 20 O 3.591983 3.592051 3.195578 2.677301 4.213749 21 C 3.756220 2.810042 3.482335 3.374430 4.530820 22 C 2.809793 3.756224 2.924386 2.446875 3.919315 23 O 4.797021 3.298676 4.326934 4.234299 5.298770 6 7 8 9 10 6 C 0.000000 7 H 1.079127 0.000000 8 H 1.084565 1.733468 0.000000 9 H 2.210345 2.500830 2.560843 0.000000 10 H 3.524842 4.199678 4.178461 4.836061 0.000000 11 O 4.326386 4.233118 5.298277 5.576684 3.074464 12 C 2.503127 3.387498 2.906057 2.136597 3.349756 13 H 3.454693 4.278631 3.725830 2.458439 4.231189 14 C 2.900102 3.835900 3.398050 3.349660 2.136699 15 H 3.969493 4.906935 4.405501 4.231032 2.458601 16 C 2.882845 2.956480 3.890345 2.599273 3.675958 17 H 3.597539 3.730503 4.487723 2.608762 4.416383 18 C 3.238316 3.468083 4.275672 3.675742 2.599014 19 H 4.127178 4.482863 5.104502 4.416510 2.607932 20 O 3.195350 2.676531 4.213413 4.033762 4.034024 21 C 2.924312 2.446496 3.919055 2.969425 4.461861 22 C 3.482048 3.373600 4.530582 4.461572 2.969491 23 O 3.426914 2.717948 4.241029 3.074498 5.577091 11 12 13 14 15 11 O 0.000000 12 C 5.126238 0.000000 13 H 6.041569 1.072916 0.000000 14 C 4.485391 1.376178 2.127374 0.000000 15 H 5.052290 2.127279 2.451990 1.072913 0.000000 16 C 3.491463 2.722143 3.322145 3.055019 3.802985 17 H 4.434451 2.823065 3.072585 3.403513 3.984945 18 C 2.436597 3.054679 3.802734 2.721930 3.321991 19 H 2.812210 3.403342 3.984973 2.822783 3.072313 20 O 2.265366 4.460713 5.322885 4.460823 5.323043 21 C 3.418329 3.809427 4.498629 4.203355 5.085417 22 C 1.191726 4.203164 5.085252 3.809437 4.498734 23 O 4.476626 4.485388 5.052068 5.126439 6.041668 16 17 18 19 20 16 C 0.000000 17 H 1.065305 0.000000 18 C 1.397072 2.191710 0.000000 19 H 2.192029 2.626420 1.065418 0.000000 20 O 2.310725 3.266144 2.310892 3.266357 0.000000 21 C 1.481661 2.203252 2.323665 3.298197 1.395339 22 C 2.323437 3.297754 1.481690 2.203189 1.395400 23 O 2.436462 2.812186 3.491615 4.434813 2.265486 21 22 23 21 C 0.000000 22 C 2.293031 0.000000 23 O 1.191711 3.418406 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345823 1.354729 0.093198 2 6 0 -1.345620 -1.355033 0.093669 3 6 0 -0.946152 0.779334 1.442753 4 1 0 0.001396 1.177456 1.771602 5 1 0 -1.688854 1.126560 2.152769 6 6 0 -0.945759 -0.779231 1.442872 7 1 0 0.002186 -1.176505 1.771638 8 1 0 -1.688067 -1.126897 2.153076 9 1 0 -1.235728 -2.418083 -0.011674 10 1 0 -1.236403 2.417977 -0.012426 11 8 0 1.831817 2.238477 0.065873 12 6 0 -2.315275 -0.688447 -0.650410 13 1 0 -2.905380 -1.226602 -1.366870 14 6 0 -2.315555 0.687730 -0.650516 15 1 0 -2.905869 1.225389 -1.367172 16 6 0 0.365469 -0.698551 -1.123246 17 1 0 0.109185 -1.313095 -1.954827 18 6 0 0.364991 0.698521 -1.123228 19 1 0 0.108463 1.313325 -1.954689 20 8 0 1.967921 0.000238 0.387811 21 6 0 1.440467 -1.146379 -0.207196 22 6 0 1.440086 1.146652 -0.207392 23 8 0 1.832523 -2.238149 0.065760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2076635 0.8986423 0.6845762 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1539597427 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.605376761 A.U. after 9 cycles Convg = 0.6397D-08 -V/T = 2.0021 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 -0.005068979 -0.014895213 0.004863801 2 6 -0.005089582 -0.014981641 -0.004946135 3 6 -0.000057581 0.000101918 -0.000035583 4 1 0.000038037 -0.000040999 -0.000002931 5 1 -0.000003411 0.000022515 -0.000013396 6 6 -0.000014899 0.000075112 -0.000012275 7 1 0.000012832 -0.000024076 0.000043886 8 1 0.000024952 0.000026864 -0.000014412 9 1 -0.000015570 0.000022545 0.000025469 10 1 0.000010847 0.000027335 0.000103645 11 8 -0.000043496 0.000022660 0.000053219 12 6 0.000019352 0.000033870 0.000125495 13 1 0.000017316 0.000029545 0.000006678 14 6 -0.000013733 -0.000030933 -0.000098265 15 1 0.000024561 0.000026890 -0.000025640 16 6 0.005073371 0.014865193 0.004978380 17 1 0.000006107 -0.000008031 0.000020543 18 6 0.005098106 0.014764433 -0.005060283 19 1 0.000048479 -0.000032034 0.000077034 20 8 0.000035025 -0.000006534 0.000008132 21 6 -0.000137294 -0.000030946 0.000000222 22 6 0.000014022 0.000008724 -0.000058500 23 8 0.000021539 0.000022802 -0.000039084 ------------------------------------------------------------------- Cartesian Forces: Max 0.014981641 RMS 0.003969512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004431317 RMS 0.000661911 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007182 RMS(Int)= 0.00023950 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000018 0.000045 -0.000012 2 6 0 -0.000103 -0.000310 2.709750 3 6 0 1.407325 -0.000035 0.575576 4 1 0 1.991826 -0.815288 0.177749 5 1 0 1.877211 0.913683 0.228272 6 6 0 1.407292 -0.000347 2.134141 7 1 0 1.991675 -0.815758 2.531711 8 1 0 1.877375 0.913156 2.481728 9 1 0 -0.070011 -0.135358 3.772986 10 1 0 -0.070065 -0.135105 -1.063076 11 8 0 0.876282 -3.054946 -0.882981 12 6 0 -0.988777 0.718250 2.042940 13 1 0 -1.843415 1.080633 2.580920 14 6 0 -0.988649 0.718451 0.666762 15 1 0 -1.843369 1.080850 0.128930 16 6 0 -0.680680 -1.986192 2.053777 17 1 0 -1.551008 -1.976591 2.668197 18 6 0 -0.680667 -1.986168 0.656705 19 1 0 -1.550542 -1.976404 0.041777 20 8 0 1.223338 -3.093710 1.355314 21 6 0 0.502888 -2.756814 2.501814 22 6 0 0.502873 -2.756812 0.208784 23 8 0 0.875816 -3.055056 3.593645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709762 0.000000 3 C 1.520465 2.556473 0.000000 4 H 2.159552 3.323101 1.079141 0.000000 5 H 2.100167 3.243058 1.084570 1.733502 0.000000 6 C 2.556370 1.520555 1.558565 2.198472 2.165320 7 H 3.322928 2.159591 2.198484 2.353962 2.882690 8 H 3.243035 2.100318 2.165244 2.882523 2.253457 9 H 3.776076 1.074055 3.524807 4.199905 4.178176 10 H 1.073909 3.775881 2.210454 2.500738 2.561136 11 O 3.298551 4.796516 3.426642 2.717656 4.241079 12 C 2.380586 1.392279 2.900069 3.835971 3.397809 13 H 3.350690 2.140755 3.969453 4.907017 4.405211 14 C 1.392178 2.380681 2.503044 3.387436 2.905777 15 H 2.140757 3.350697 3.454680 4.278603 3.725658 16 C 2.937097 2.199366 3.238775 3.468830 4.276043 17 H 3.664985 2.512513 4.127660 4.483596 5.104861 18 C 2.199921 2.936289 2.882884 2.956785 3.890428 19 H 2.512436 3.664272 3.597215 3.730288 4.487413 20 O 3.592317 3.591717 3.195727 2.677394 4.213903 21 C 3.756632 2.809725 3.482561 3.374572 4.531038 22 C 2.810111 3.755812 2.924447 2.446929 3.919403 23 O 4.797399 3.298481 4.327170 4.234428 5.299002 6 7 8 9 10 6 C 0.000000 7 H 1.079102 0.000000 8 H 1.084565 1.733409 0.000000 9 H 2.210535 2.500851 2.561062 0.000000 10 H 3.524619 4.199590 4.178158 4.836061 0.000000 11 O 4.326150 4.232988 5.298046 5.576512 3.074651 12 C 2.503168 3.387503 2.906089 2.136782 3.349564 13 H 3.454739 4.278625 3.725877 2.458580 4.231015 14 C 2.900070 3.835904 3.397956 3.349852 2.136514 15 H 3.969465 4.906938 4.405419 4.231206 2.458460 16 C 2.882649 2.956318 3.890116 2.598881 3.676159 17 H 3.597541 3.730519 4.487675 2.608458 4.416634 18 C 3.238190 3.467985 4.275555 3.675541 2.599407 19 H 4.126933 4.482652 5.104266 4.416258 2.608236 20 O 3.195201 2.676438 4.213259 4.033576 4.034210 21 C 2.924251 2.446442 3.918967 2.969196 4.462071 22 C 3.481821 3.373458 4.530365 4.461362 2.969720 23 O 3.426933 2.717960 4.241013 3.074311 5.577262 11 12 13 14 15 11 O 0.000000 12 C 5.126058 0.000000 13 H 6.041388 1.072916 0.000000 14 C 4.485331 1.376178 2.127393 0.000000 15 H 5.052254 2.127261 2.451990 1.072913 0.000000 16 C 3.491549 2.721957 3.321934 3.055119 3.803108 17 H 4.434575 2.822981 3.072416 3.403711 3.985135 18 C 2.436598 3.054579 3.802611 2.722116 3.322201 19 H 2.812100 3.403144 3.984783 2.822867 3.072482 20 O 2.265374 4.460642 5.322802 4.460893 5.323126 21 C 3.418354 3.809423 4.498599 4.203519 5.085585 22 C 1.191750 4.203000 5.085084 3.809441 4.498765 23 O 4.476626 4.485447 5.052104 5.126620 6.041849 16 17 18 19 20 16 C 0.000000 17 H 1.065400 0.000000 18 C 1.397072 2.191731 0.000000 19 H 2.192008 2.626420 1.065324 0.000000 20 O 2.310786 3.266285 2.310832 3.266216 0.000000 21 C 1.481698 2.203389 2.323602 3.298090 1.395353 22 C 2.323500 3.297861 1.481653 2.203053 1.395386 23 O 2.436461 2.812297 3.491529 4.434689 2.265478 21 22 23 21 C 0.000000 22 C 2.293031 0.000000 23 O 1.191687 3.418380 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346529 1.354470 0.093266 2 6 0 -1.344914 -1.355291 0.093601 3 6 0 -0.946477 0.779351 1.442714 4 1 0 0.001019 1.177702 1.771519 5 1 0 -1.689280 1.126441 2.152689 6 6 0 -0.945435 -0.779214 1.442912 7 1 0 0.002563 -1.176259 1.771721 8 1 0 -1.687640 -1.127015 2.153156 9 1 0 -1.234768 -2.418495 -0.011567 10 1 0 -1.237363 2.417565 -0.012533 11 8 0 1.831102 2.238969 0.065600 12 6 0 -2.315004 -0.689101 -0.650413 13 1 0 -2.904934 -1.227512 -1.366824 14 6 0 -2.315825 0.687076 -0.650513 15 1 0 -2.906314 1.224478 -1.367218 16 6 0 0.365578 -0.698740 -1.123104 17 1 0 0.109483 -1.313453 -1.954741 18 6 0 0.364883 0.698332 -1.123370 19 1 0 0.108166 1.312967 -1.954775 20 8 0 1.967921 0.000805 0.387811 21 6 0 1.440833 -1.146071 -0.207054 22 6 0 1.439720 1.146960 -0.207535 23 8 0 1.833238 -2.237656 0.066034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2076635 0.8986422 0.6845762 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1539620613 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.605376775 A.U. after 9 cycles Convg = 0.7572D-08 -V/T = 2.0021 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 -0.005073848 -0.014950440 0.004940809 2 6 -0.005084717 -0.014926361 -0.004869174 3 6 -0.000022699 0.000068466 -0.000010562 4 1 0.000017504 -0.000021868 -0.000024582 5 1 0.000019429 0.000021618 0.000006311 6 6 -0.000049812 0.000108598 0.000012693 7 1 0.000033390 -0.000043245 0.000022234 8 1 0.000002110 0.000027759 0.000005282 9 1 -0.000007557 0.000035680 -0.000093034 10 1 0.000002824 0.000014194 -0.000014890 11 8 -0.000051024 0.000034560 0.000085244 12 6 0.000052798 0.000006447 0.000158874 13 1 0.000016371 0.000027429 0.000004644 14 6 -0.000047171 -0.000003514 -0.000064842 15 1 0.000025508 0.000029005 -0.000027674 16 6 0.005016767 0.014871745 0.004980276 17 1 0.000069464 -0.000020577 -0.000015219 18 6 0.005154591 0.014757796 -0.005058627 19 1 -0.000014762 -0.000019442 0.000041322 20 8 0.000035031 -0.000006531 0.000036891 21 6 -0.000124313 -0.000018147 -0.000025118 22 6 0.000001058 -0.000004084 -0.000083812 23 8 0.000029056 0.000010911 -0.000007044 ------------------------------------------------------------------- Cartesian Forces: Max 0.014950440 RMS 0.003969527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004428634 RMS 0.000661913 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 --- -0.02819 0.00344 0.01412 0.01736 0.01739 Eigenvalues --- 0.02100 0.02136 0.02524 0.02532 0.02574 Eigenvalues --- 0.02939 0.02986 0.03057 0.03143 0.03287 Eigenvalues --- 0.03350 0.03438 0.03640 0.03649 0.03979 Eigenvalues --- 0.04010 0.04130 0.04408 0.04939 0.05195 Eigenvalues --- 0.05313 0.06063 0.06636 0.06784 0.07417 Eigenvalues --- 0.07464 0.07913 0.08156 0.08320 0.09265 Eigenvalues --- 0.09480 0.11293 0.12728 0.13279 0.13713 Eigenvalues --- 0.14921 0.17051 0.17293 0.19918 0.25155 Eigenvalues --- 0.25159 0.27264 0.28167 0.28316 0.28963 Eigenvalues --- 0.29533 0.30219 0.30629 0.33486 0.35448 Eigenvalues --- 0.35449 0.36491 0.36864 0.36864 0.37786 Eigenvalues --- 0.45772 0.90378 0.90417 Eigenvectors required to have negative eigenvalues: R10 R4 R24 R25 R5 1 0.34974 0.34925 0.23670 0.23537 0.20695 R11 R6 R12 R29 R32 1 0.20660 0.17228 0.17209 0.14870 0.14550 RFO step: Lambda0=4.064272875D-03 Lambda=-1.65202341D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00799565 RMS(Int)= 0.00020687 Iteration 2 RMS(Cart)= 0.00014352 RMS(Int)= 0.00014687 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87332 0.00019 0.00000 -0.00310 -0.00316 2.87016 R2 2.02940 0.00099 0.00000 0.00006 0.00003 2.02942 R3 2.63080 0.00066 0.00000 -0.02887 -0.02888 2.60192 R4 4.15739 -0.00441 0.00000 0.12099 0.12076 4.27815 R5 4.74786 -0.00255 0.00000 0.06035 0.06022 4.80808 R6 5.31033 -0.00193 0.00000 0.05880 0.05858 5.36891 R7 2.87331 0.00021 0.00000 -0.00296 -0.00304 2.87027 R8 2.02937 0.00099 0.00000 0.00030 0.00027 2.02964 R9 2.63085 0.00064 0.00000 -0.02917 -0.02922 2.60163 R10 4.15740 -0.00441 0.00000 0.11694 0.11670 4.27410 R11 4.74870 -0.00256 0.00000 0.05681 0.05668 4.80538 R12 5.31020 -0.00193 0.00000 0.05661 0.05640 5.36661 R13 2.03933 -0.00047 0.00000 -0.00166 -0.00163 2.03770 R14 2.04954 0.00002 0.00000 -0.00096 -0.00096 2.04858 R15 2.94534 -0.00054 0.00000 0.00036 0.00027 2.94562 R16 5.13564 -0.00004 0.00000 -0.00667 -0.00668 5.12897 R17 5.05953 -0.00050 0.00000 -0.00015 -0.00007 5.05946 R18 4.62411 -0.00085 0.00000 0.00896 0.00907 4.63317 R19 2.03930 -0.00046 0.00000 -0.00188 -0.00185 2.03745 R20 2.04953 0.00003 0.00000 -0.00088 -0.00088 2.04865 R21 5.05790 -0.00051 0.00000 -0.00299 -0.00291 5.05499 R22 4.62329 -0.00085 0.00000 0.00728 0.00739 4.63068 R23 5.13619 -0.00004 0.00000 -0.01010 -0.01010 5.12609 R24 4.91192 -0.00247 0.00000 0.08310 0.08296 4.99488 R25 4.91217 -0.00248 0.00000 0.08583 0.08569 4.99786 R26 2.25205 -0.00004 0.00000 0.00047 0.00050 2.25255 R27 2.02752 0.00000 0.00000 0.00043 0.00043 2.02795 R28 2.60070 -0.00053 0.00000 0.02619 0.02645 2.62715 R29 5.14427 -0.00222 0.00000 0.04157 0.04180 5.18607 R30 5.33490 -0.00101 0.00000 -0.00847 -0.00822 5.32668 R31 2.02751 0.00000 0.00000 0.00042 0.00042 2.02793 R32 5.14422 -0.00221 0.00000 0.04144 0.04167 5.18589 R33 5.33452 -0.00101 0.00000 -0.00930 -0.00906 5.32546 R34 2.01305 0.00120 0.00000 0.00043 0.00047 2.01352 R35 2.63991 0.00120 0.00000 -0.03318 -0.03324 2.60667 R36 2.79985 0.00079 0.00000 -0.00261 -0.00247 2.79738 R37 2.01308 0.00118 0.00000 0.00051 0.00054 2.01362 R38 2.79983 0.00079 0.00000 -0.00158 -0.00142 2.79841 R39 2.63679 0.00023 0.00000 0.00042 0.00030 2.63709 R40 2.63688 0.00022 0.00000 0.00024 0.00012 2.63700 R41 2.25198 0.00001 0.00000 0.00065 0.00067 2.25266 A1 2.02100 -0.00024 0.00000 0.00351 0.00310 2.02410 A2 2.06687 -0.00011 0.00000 0.01259 0.01209 2.07896 A3 1.74507 0.00025 0.00000 -0.01446 -0.01437 1.73069 A4 2.17113 0.00072 0.00000 -0.01884 -0.01886 2.15228 A5 1.37582 -0.00003 0.00000 -0.01116 -0.01108 1.36475 A6 2.08603 -0.00033 0.00000 0.00879 0.00828 2.09430 A7 1.44764 0.00018 0.00000 -0.00834 -0.00819 1.43944 A8 1.53250 0.00041 0.00000 -0.01097 -0.01097 1.52152 A9 2.21149 0.00090 0.00000 -0.02667 -0.02665 2.18484 A10 0.84655 0.00068 0.00000 -0.00704 -0.00712 0.83943 A11 2.02087 -0.00023 0.00000 0.00304 0.00265 2.02352 A12 2.06696 -0.00011 0.00000 0.01231 0.01183 2.07879 A13 1.74503 0.00024 0.00000 -0.01441 -0.01432 1.73072 A14 2.17104 0.00072 0.00000 -0.01854 -0.01855 2.15249 A15 1.37577 -0.00003 0.00000 -0.01134 -0.01126 1.36452 A16 2.08615 -0.00035 0.00000 0.00839 0.00794 2.09409 A17 1.44776 0.00017 0.00000 -0.00819 -0.00805 1.43971 A18 1.53227 0.00042 0.00000 -0.01035 -0.01036 1.52192 A19 2.21153 0.00090 0.00000 -0.02499 -0.02498 2.18655 A20 0.84659 0.00067 0.00000 -0.00681 -0.00690 0.83970 A21 1.94090 0.00015 0.00000 0.00605 0.00604 1.94694 A22 1.85439 0.00003 0.00000 -0.00401 -0.00396 1.85043 A23 1.95904 -0.00015 0.00000 0.00484 0.00475 1.96379 A24 1.85849 -0.00020 0.00000 -0.00135 -0.00132 1.85718 A25 1.94828 0.00014 0.00000 -0.00290 -0.00288 1.94540 A26 1.89688 0.00001 0.00000 -0.00330 -0.00334 1.89354 A27 2.14622 -0.00024 0.00000 0.00538 0.00534 2.15156 A28 1.90213 -0.00033 0.00000 0.00838 0.00834 1.91048 A29 1.83923 -0.00037 0.00000 0.00724 0.00721 1.84644 A30 0.86655 0.00003 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-0.86244 0.00050 0.00000 -0.01404 -0.01386 -0.87630 D177 2.24741 0.00033 0.00000 -0.00659 -0.00647 2.24095 D178 0.25167 -0.00009 0.00000 0.00306 0.00295 0.25461 D179 -1.38169 -0.00004 0.00000 -0.00266 -0.00272 -1.38441 D180 1.72817 -0.00021 0.00000 0.00479 0.00467 1.73284 D181 -1.55965 -0.00014 0.00000 0.00602 0.00606 -1.55360 D182 3.09018 -0.00008 0.00000 0.00029 0.00039 3.09057 D183 -0.08315 -0.00025 0.00000 0.00774 0.00778 -0.07537 D184 2.10546 0.00093 0.00000 -0.04313 -0.04339 2.06207 D185 0.47211 0.00099 0.00000 -0.04885 -0.04906 0.42305 D186 -2.70122 0.00082 0.00000 -0.04141 -0.04167 -2.74289 D187 0.13152 0.00029 0.00000 -0.01133 -0.01130 0.12022 D188 1.07442 -0.00067 0.00000 0.01543 0.01539 1.08981 D189 -2.03939 -0.00051 0.00000 0.01074 0.01075 -2.02865 D190 -1.08195 0.00052 0.00000 -0.01370 -0.01366 -1.09561 D191 -0.13905 -0.00044 0.00000 0.01305 0.01303 -0.12602 D192 3.03032 -0.00028 0.00000 0.00836 0.00839 3.03870 D193 -0.13161 -0.00030 0.00000 0.01141 0.01139 -0.12022 D194 2.03888 0.00052 0.00000 -0.00940 -0.00941 2.02947 D195 -1.07450 0.00067 0.00000 -0.01605 -0.01601 -1.09051 D196 1.08206 -0.00053 0.00000 0.01404 0.01400 1.09606 D197 -3.03065 0.00029 0.00000 -0.00677 -0.00680 -3.03744 D198 0.13916 0.00044 0.00000 -0.01342 -0.01339 0.12577 Item Value Threshold Converged? Maximum Force 0.004415 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.056025 0.001800 NO RMS Displacement 0.008000 0.001200 NO Predicted change in Energy= 2.204243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006944 0.028213 -0.006937 2 6 0 0.006056 0.026879 2.716083 3 6 0 1.409540 0.005474 0.575329 4 1 0 1.989231 -0.813393 0.180169 5 1 0 1.890519 0.914565 0.232683 6 6 0 1.408820 0.003817 2.134081 7 1 0 1.988563 -0.815040 2.528834 8 1 0 1.890248 0.912384 2.477603 9 1 0 -0.064732 -0.121748 3.777429 10 1 0 -0.064281 -0.121375 -1.068004 11 8 0 0.876492 -3.049362 -0.882263 12 6 0 -0.984148 0.713249 2.049933 13 1 0 -1.847234 1.067025 2.580561 14 6 0 -0.984164 0.713107 0.659706 15 1 0 -1.847526 1.066325 0.129175 16 6 0 -0.695808 -2.015908 2.045296 17 1 0 -1.559855 -1.976092 2.667505 18 6 0 -0.695837 -2.015953 0.665905 19 1 0 -1.559789 -1.975885 0.043485 20 8 0 1.226723 -3.094986 1.355379 21 6 0 0.499967 -2.761289 2.498995 22 6 0 0.500473 -2.761157 0.211541 23 8 0 0.876429 -3.048675 3.592922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723021 0.000000 3 C 1.518824 2.559893 0.000000 4 H 2.161659 3.327146 1.078302 0.000000 5 H 2.095445 3.241368 1.084064 1.731572 0.000000 6 C 2.559259 1.518882 1.558753 2.196014 2.162594 7 H 3.326865 2.161996 2.196519 2.348665 2.876362 8 H 3.240607 2.095512 2.161530 2.875118 2.244921 9 H 3.788014 1.074037 3.527479 4.199692 4.178777 10 H 1.073924 3.787644 2.211059 2.500748 2.566360 11 O 3.315687 4.813421 3.426476 2.714132 4.240764 12 C 2.383748 1.376722 2.899162 3.829835 3.406851 13 H 3.348470 2.129543 3.969184 4.900644 4.416625 14 C 1.376876 2.383302 2.497535 3.376572 2.913200 15 H 2.129616 3.347881 3.454408 4.272780 3.742556 16 C 2.980597 2.261758 3.267917 3.483415 4.308403 17 H 3.691171 2.542898 4.137766 4.487173 5.117552 18 C 2.263898 2.978094 2.920100 2.981892 3.932538 19 H 2.544328 3.688593 3.609094 3.737060 4.505011 20 O 3.619136 3.617677 3.202305 2.677351 4.216347 21 C 3.782075 2.839887 3.490386 3.374783 4.536707 22 C 2.841107 3.780254 2.934790 2.451769 3.929836 23 O 4.814793 3.314428 4.326420 4.228676 5.294040 6 7 8 9 10 6 C 0.000000 7 H 1.078175 0.000000 8 H 1.084101 1.730978 0.000000 9 H 2.210817 2.501133 2.565331 0.000000 10 H 3.526903 4.199118 4.178537 4.845433 0.000000 11 O 4.324767 4.226639 5.292621 5.582970 3.081017 12 C 2.497332 3.376689 2.912852 2.127625 3.356231 13 H 3.454220 4.272960 3.742097 2.454178 4.231223 14 C 2.898834 3.829619 3.406861 3.355970 2.127799 15 H 3.968924 4.900355 4.416987 4.230795 2.454350 16 C 2.918327 2.980226 3.930582 2.643177 3.698746 17 H 3.607992 3.736113 4.503617 2.627911 4.430660 18 C 3.265668 3.481192 4.306418 3.697010 2.644755 19 H 4.135510 4.485011 5.115641 4.428923 2.628909 20 O 3.200331 2.674986 4.214103 4.046520 4.047449 21 C 2.933426 2.450448 3.928003 2.986713 4.473366 22 C 3.488027 3.372185 4.534469 4.472302 2.987412 23 O 3.424816 2.712610 4.238131 3.080054 5.583750 11 12 13 14 15 11 O 0.000000 12 C 5.120254 0.000000 13 H 6.029468 1.073145 0.000000 14 C 4.471676 1.390227 2.135376 0.000000 15 H 5.038071 2.135274 2.451386 1.073136 0.000000 16 C 3.480052 2.744351 3.334182 3.074172 3.807642 17 H 4.437178 2.818757 3.057893 3.405065 3.972678 18 C 2.436592 3.073630 3.807411 2.744256 3.333902 19 H 2.818657 3.404209 3.972239 2.818111 3.056988 20 O 2.265345 4.457916 5.317201 4.457977 5.317057 21 C 3.414332 3.804821 4.491324 4.202030 5.077144 22 C 1.191999 4.201818 5.077298 3.804669 4.491046 23 O 4.475185 4.471536 5.038076 5.120212 6.029154 16 17 18 19 20 16 C 0.000000 17 H 1.065507 0.000000 18 C 1.379391 2.180486 0.000000 19 H 2.180668 2.624020 1.065564 0.000000 20 O 2.310092 3.276983 2.309962 3.276905 0.000000 21 C 1.480308 2.210836 2.312074 3.299846 1.395487 22 C 2.312821 3.300460 1.480855 2.211238 1.395438 23 O 2.435916 2.818211 3.479362 4.436727 2.265270 21 22 23 21 C 0.000000 22 C 2.287454 0.000000 23 O 1.192054 3.414344 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372243 1.361207 0.099791 2 6 0 -1.369526 -1.361813 0.099637 3 6 0 -0.959567 0.779723 1.440835 4 1 0 -0.011934 1.175597 1.769485 5 1 0 -1.699028 1.122193 2.155752 6 6 0 -0.957213 -0.779028 1.440295 7 1 0 -0.009086 -1.173066 1.769309 8 1 0 -1.695620 -1.122726 2.155767 9 1 0 -1.245825 -2.423125 -0.009312 10 1 0 -1.249053 2.422307 -0.010680 11 8 0 1.825202 2.238501 0.077835 12 6 0 -2.304841 -0.696540 -0.660600 13 1 0 -2.884582 -1.227813 -1.390867 14 6 0 -2.305569 0.693687 -0.661202 15 1 0 -2.885506 1.223572 -1.392307 16 6 0 0.396692 -0.690423 -1.143447 17 1 0 0.118288 -1.313126 -1.962005 18 6 0 0.395875 0.688968 -1.144029 19 1 0 0.116486 1.310894 -1.962916 20 8 0 1.967908 0.001073 0.402399 21 6 0 1.445784 -1.143103 -0.202277 22 6 0 1.444384 1.144350 -0.202654 23 8 0 1.827291 -2.236684 0.079725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023621 0.8940562 0.6833845 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.9280607702 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603190730 A.U. after 14 cycles Convg = 0.6435D-08 -V/T = 2.0020 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 -0.003351909 -0.002198221 0.001556568 2 6 -0.003041559 -0.002114737 -0.001264874 3 6 -0.000545828 -0.001229018 0.000795257 4 1 0.000047012 -0.000606387 -0.000611394 5 1 0.000120690 0.000265894 -0.000406256 6 6 -0.000321960 -0.000765164 -0.000805125 7 1 0.000026342 -0.000735766 0.000549242 8 1 0.000050842 0.000269537 0.000524958 9 1 -0.000150880 -0.000003788 -0.000110220 10 1 -0.000149882 0.000037822 0.000034207 11 8 -0.000744231 0.000292005 0.000810564 12 6 0.001880736 -0.000293224 0.003444684 13 1 -0.000402754 -0.001327325 0.000015424 14 6 0.002049035 -0.000229722 -0.003588678 15 1 -0.000403987 -0.001317794 -0.000038225 16 6 -0.000246665 0.002851184 -0.001173592 17 1 0.001670429 0.001526371 0.000254149 18 6 -0.000101502 0.002720753 0.000761860 19 1 0.001708724 0.001545027 -0.000217843 20 8 -0.001342016 0.000521713 0.000018566 21 6 0.002261194 0.000302724 0.002624563 22 6 0.001790305 0.000291033 -0.002304963 23 8 -0.000802135 0.000197082 -0.000868872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003588678 RMS 0.001372013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002138379 RMS 0.000296481 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 --- -0.02711 0.00340 0.01413 0.01753 0.01763 Eigenvalues --- 0.02099 0.02148 0.02406 0.02493 0.02612 Eigenvalues --- 0.02965 0.02993 0.03053 0.03129 0.03298 Eigenvalues --- 0.03313 0.03434 0.03634 0.03690 0.03961 Eigenvalues --- 0.04002 0.04138 0.04448 0.04963 0.05296 Eigenvalues --- 0.05440 0.06075 0.06719 0.06842 0.07476 Eigenvalues --- 0.07503 0.07948 0.08093 0.08391 0.09238 Eigenvalues --- 0.09560 0.11207 0.12841 0.13190 0.13565 Eigenvalues --- 0.14932 0.17090 0.17358 0.20052 0.25064 Eigenvalues --- 0.25214 0.27462 0.28377 0.28608 0.29256 Eigenvalues --- 0.29887 0.30548 0.30738 0.33614 0.35448 Eigenvalues --- 0.35450 0.36525 0.36864 0.36864 0.37928 Eigenvalues --- 0.45810 0.90445 0.90469 Eigenvectors required to have negative eigenvalues: R4 R10 R24 R25 R5 1 0.33966 0.33965 0.23273 0.23201 0.17440 R11 R6 R12 D161 D157 1 0.17377 0.16660 0.16567 0.14011 -0.14002 RFO step: Lambda0=7.666728951D-05 Lambda=-3.03767113D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00327739 RMS(Int)= 0.00002406 Iteration 2 RMS(Cart)= 0.00001599 RMS(Int)= 0.00001558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87016 0.00021 0.00000 -0.00052 -0.00051 2.86966 R2 2.02942 0.00011 0.00000 -0.00041 -0.00040 2.02902 R3 2.60192 -0.00144 0.00000 -0.00769 -0.00769 2.59422 R4 4.27815 -0.00085 0.00000 0.01538 0.01535 4.29350 R5 4.80808 -0.00124 0.00000 -0.01282 -0.01283 4.79525 R6 5.36891 -0.00022 0.00000 0.00608 0.00605 5.37497 R7 2.87027 0.00014 0.00000 -0.00018 -0.00019 2.87008 R8 2.02964 0.00002 0.00000 -0.00078 -0.00077 2.02887 R9 2.60163 -0.00126 0.00000 -0.00649 -0.00650 2.59513 R10 4.27410 -0.00080 0.00000 0.00343 0.00342 4.27753 R11 4.80538 -0.00118 0.00000 -0.02154 -0.02155 4.78383 R12 5.36661 -0.00018 0.00000 -0.00142 -0.00144 5.36517 R13 2.03770 0.00012 0.00000 0.00106 0.00106 2.03876 R14 2.04858 0.00040 0.00000 0.00127 0.00127 2.04985 R15 2.94562 0.00028 0.00000 0.00137 0.00137 2.94699 R16 5.12897 -0.00042 0.00000 -0.00763 -0.00763 5.12134 R17 5.05946 -0.00026 0.00000 -0.00496 -0.00495 5.05451 R18 4.63317 -0.00048 0.00000 -0.01259 -0.01259 4.62059 R19 2.03745 0.00018 0.00000 0.00124 0.00124 2.03869 R20 2.04865 0.00041 0.00000 0.00123 0.00123 2.04988 R21 5.05499 -0.00027 0.00000 -0.00633 -0.00633 5.04866 R22 4.63068 -0.00050 0.00000 -0.01523 -0.01523 4.61545 R23 5.12609 -0.00041 0.00000 -0.00684 -0.00685 5.11924 R24 4.99488 -0.00046 0.00000 0.00362 0.00361 4.99849 R25 4.99786 -0.00048 0.00000 0.01410 0.01408 5.01194 R26 2.25255 -0.00081 0.00000 -0.00105 -0.00105 2.25151 R27 2.02795 -0.00011 0.00000 -0.00031 -0.00031 2.02764 R28 2.62715 0.00214 0.00000 0.00869 0.00871 2.63586 R29 5.18607 -0.00104 0.00000 -0.00890 -0.00890 5.17717 R30 5.32668 -0.00090 0.00000 -0.02994 -0.02991 5.29677 R31 2.02793 -0.00009 0.00000 -0.00023 -0.00023 2.02770 R32 5.18589 -0.00103 0.00000 -0.00371 -0.00372 5.18218 R33 5.32546 -0.00091 0.00000 -0.02726 -0.02721 5.29824 R34 2.01352 -0.00037 0.00000 -0.00308 -0.00306 2.01046 R35 2.60667 0.00011 0.00000 -0.00537 -0.00539 2.60128 R36 2.79738 0.00051 0.00000 0.00198 0.00199 2.79937 R37 2.01362 -0.00041 0.00000 -0.00320 -0.00317 2.01045 R38 2.79841 0.00031 0.00000 -0.00016 -0.00014 2.79827 R39 2.63709 0.00014 0.00000 0.00080 0.00079 2.63788 R40 2.63700 0.00026 0.00000 0.00117 0.00116 2.63815 R41 2.25266 -0.00085 0.00000 -0.00124 -0.00123 2.25142 A1 2.02410 -0.00005 0.00000 0.00031 0.00029 2.02439 A2 2.07896 0.00004 0.00000 0.00353 0.00348 2.08244 A3 1.73069 -0.00014 0.00000 -0.00666 -0.00664 1.72405 A4 2.15228 -0.00016 0.00000 -0.00602 -0.00604 2.14623 A5 1.36475 -0.00015 0.00000 -0.00537 -0.00536 1.35938 A6 2.09430 -0.00009 0.00000 0.00162 0.00160 2.09590 A7 1.43944 0.00001 0.00000 -0.00046 -0.00045 1.43900 A8 1.52152 0.00001 0.00000 -0.00085 -0.00086 1.52067 A9 2.18484 0.00035 0.00000 -0.00610 -0.00610 2.17874 A10 0.83943 -0.00003 0.00000 -0.00049 -0.00052 0.83891 A11 2.02352 -0.00005 0.00000 -0.00053 -0.00054 2.02298 A12 2.07879 0.00003 0.00000 0.00246 0.00244 2.08123 A13 1.73072 -0.00012 0.00000 -0.00406 -0.00404 1.72667 A14 2.15249 -0.00013 0.00000 -0.00266 -0.00268 2.14981 A15 1.36452 -0.00014 0.00000 -0.00383 -0.00382 1.36070 A16 2.09409 -0.00007 0.00000 0.00133 0.00133 2.09542 A17 1.43971 0.00001 0.00000 -0.00076 -0.00075 1.43896 A18 1.52192 0.00000 0.00000 -0.00102 -0.00103 1.52089 A19 2.18655 0.00032 0.00000 -0.00282 -0.00282 2.18373 A20 0.83970 0.00000 0.00000 0.00118 0.00116 0.84086 A21 1.94694 0.00006 0.00000 0.00054 0.00054 1.94748 A22 1.85043 -0.00014 0.00000 -0.00274 -0.00274 1.84769 A23 1.96379 0.00001 0.00000 0.00159 0.00158 1.96537 A24 1.85718 -0.00011 0.00000 -0.00253 -0.00253 1.85465 A25 1.94540 0.00008 0.00000 0.00205 0.00205 1.94745 A26 1.89354 0.00008 0.00000 0.00058 0.00058 1.89412 A27 2.15156 -0.00018 0.00000 0.00126 0.00125 2.15281 A28 1.91048 -0.00020 0.00000 -0.00106 -0.00107 1.90941 A29 1.84644 -0.00009 0.00000 0.00098 0.00097 1.84742 A30 0.86717 0.00004 0.00000 0.00221 0.00221 0.86937 A31 1.96448 -0.00005 0.00000 0.00097 0.00096 1.96543 A32 1.94748 0.00006 0.00000 -0.00002 -0.00002 1.94746 A33 1.85041 -0.00015 0.00000 -0.00367 -0.00367 1.84674 A34 1.94624 0.00008 0.00000 0.00156 0.00157 1.94781 A35 1.89207 0.00015 0.00000 0.00272 0.00272 1.89479 A36 1.85637 -0.00010 0.00000 -0.00191 -0.00191 1.85446 A37 1.91089 -0.00020 0.00000 -0.00091 -0.00092 1.90997 A38 1.84638 -0.00007 0.00000 0.00111 0.00111 1.84749 A39 2.15143 -0.00017 0.00000 0.00115 0.00115 2.15257 A40 0.86780 0.00002 0.00000 0.00232 0.00232 0.87012 A41 2.09851 -0.00006 0.00000 0.00043 0.00044 2.09896 A42 2.07582 -0.00010 0.00000 0.00131 0.00130 2.07712 A43 2.08804 0.00007 0.00000 -0.00282 -0.00284 2.08520 A44 1.99673 -0.00020 0.00000 -0.00756 -0.00759 1.98915 A45 1.61274 -0.00019 0.00000 -0.00843 -0.00841 1.60433 A46 1.56901 -0.00020 0.00000 -0.00005 -0.00006 1.56895 A47 1.79158 -0.00009 0.00000 0.00294 0.00293 1.79451 A48 2.07626 -0.00013 0.00000 0.00134 0.00134 2.07760 A49 2.09842 -0.00005 0.00000 0.00038 0.00041 2.09882 A50 2.08788 0.00009 0.00000 -0.00269 -0.00272 2.08516 A51 1.56864 -0.00020 0.00000 -0.00266 -0.00267 1.56597 A52 1.79134 -0.00010 0.00000 0.00002 0.00000 1.79135 A53 1.99651 -0.00021 0.00000 -0.00707 -0.00710 1.98940 A54 1.61244 -0.00019 0.00000 -0.00764 -0.00762 1.60482 A55 1.87194 0.00011 0.00000 0.00211 0.00210 1.87404 A56 0.81113 -0.00013 0.00000 -0.00051 -0.00051 0.81062 A57 1.35324 -0.00029 0.00000 -0.01221 -0.01220 1.34104 A58 2.28544 0.00014 0.00000 0.00159 0.00159 2.28703 A59 1.53792 0.00000 0.00000 -0.00308 -0.00308 1.53484 A60 1.57252 0.00020 0.00000 0.00203 0.00203 1.57455 A61 2.19580 -0.00006 0.00000 -0.00253 -0.00254 2.19326 A62 2.19437 0.00035 0.00000 0.00565 0.00562 2.19999 A63 2.08851 -0.00052 0.00000 -0.00078 -0.00086 2.08765 A64 1.88230 0.00013 0.00000 0.00224 0.00224 1.88454 A65 1.87252 0.00006 0.00000 -0.00024 -0.00024 1.87229 A66 0.81099 -0.00015 0.00000 -0.00189 -0.00189 0.80910 A67 2.28574 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-0.12067 D194 2.02947 0.00016 0.00000 0.00396 0.00398 2.03345 D195 -1.09051 0.00009 0.00000 -0.00349 -0.00348 -1.09398 D196 1.09606 -0.00023 0.00000 -0.00372 -0.00373 1.09233 D197 -3.03744 0.00016 0.00000 0.00068 0.00069 -3.03675 D198 0.12577 0.00009 0.00000 -0.00676 -0.00676 0.11901 Item Value Threshold Converged? Maximum Force 0.002138 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.024216 0.001800 NO RMS Displacement 0.003278 0.001200 NO Predicted change in Energy=-1.149487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007833 0.034280 -0.009831 2 6 0 0.006101 0.029278 2.717331 3 6 0 1.409047 0.003215 0.574674 4 1 0 1.986750 -0.816675 0.177200 5 1 0 1.893737 0.910894 0.231385 6 6 0 1.408176 0.001350 2.134152 7 1 0 1.986612 -0.818445 2.530661 8 1 0 1.890609 0.908953 2.480847 9 1 0 -0.063734 -0.119820 3.778262 10 1 0 -0.062947 -0.116614 -1.070528 11 8 0 0.872569 -3.047520 -0.884187 12 6 0 -0.984017 0.709290 2.051629 13 1 0 -1.852092 1.054211 2.579613 14 6 0 -0.983684 0.710373 0.656791 15 1 0 -1.851881 1.055296 0.128948 16 6 0 -0.695133 -2.015066 2.044521 17 1 0 -1.553317 -1.964351 2.671262 18 6 0 -0.696272 -2.016791 0.667982 19 1 0 -1.554359 -1.964734 0.041223 20 8 0 1.225104 -3.093790 1.355688 21 6 0 0.502278 -2.757820 2.501639 22 6 0 0.500961 -2.758298 0.210254 23 8 0 0.874295 -3.047039 3.595893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.727168 0.000000 3 C 1.518556 2.561233 0.000000 4 H 2.162226 3.330297 1.078864 0.000000 5 H 2.093627 3.243508 1.084736 1.730920 0.000000 6 C 2.560998 1.518780 1.559479 2.198539 2.164154 7 H 3.331187 2.162385 2.198771 2.353462 2.878526 8 H 3.242434 2.093113 2.164661 2.879900 2.249465 9 H 3.791902 1.073630 3.528058 4.202111 4.180239 10 H 1.073712 3.791297 2.210841 2.499635 2.565027 11 O 3.318095 4.815432 3.423897 2.710094 4.237491 12 C 2.385168 1.373284 2.899430 3.829819 3.411070 13 H 3.347358 2.126578 3.969812 4.899849 4.423341 14 C 1.372805 2.385244 2.496393 3.374220 2.915601 15 H 2.126093 3.347318 3.455315 4.271030 3.749800 16 C 2.985690 2.263569 3.265193 3.480737 4.307081 17 H 3.690525 2.531495 4.128268 4.479909 5.109033 18 C 2.272022 2.979859 2.919161 2.979892 3.933205 19 H 2.537539 3.684111 3.597106 3.725048 4.493858 20 O 3.623702 3.618508 3.199259 2.674732 4.212912 21 C 3.787846 2.839125 3.486938 3.372643 4.533174 22 C 2.844310 3.781654 2.929740 2.445109 3.924696 23 O 4.821466 3.315021 4.326405 4.230786 5.293809 6 7 8 9 10 6 C 0.000000 7 H 1.078829 0.000000 8 H 1.084750 1.730781 0.000000 9 H 2.210045 2.499701 2.561468 0.000000 10 H 3.528186 4.202598 4.180961 4.848791 0.000000 11 O 4.323523 4.227417 5.292781 5.584489 3.082228 12 C 2.496112 3.374624 2.913343 2.124995 3.358326 13 H 3.454895 4.271404 3.746821 2.452210 4.230296 14 C 2.899362 3.830317 3.410010 3.358438 2.124922 15 H 3.969839 4.900323 4.422565 4.230350 2.452019 16 C 2.915111 2.976574 3.927636 2.645085 3.702339 17 H 3.594845 3.723435 4.489183 2.616601 4.431290 18 C 3.263625 3.479005 4.305625 3.697626 2.652205 19 H 4.125827 4.477696 5.106628 4.426186 2.622184 20 O 3.196781 2.671638 4.210799 4.046537 4.050825 21 C 2.927236 2.442389 3.920856 2.984824 4.478374 22 C 3.484261 3.369640 4.531605 4.473380 2.989463 23 O 3.422629 2.708985 4.233922 3.079248 5.589393 11 12 13 14 15 11 O 0.000000 12 C 5.116596 0.000000 13 H 6.020456 1.072983 0.000000 14 C 4.465652 1.394838 2.137663 0.000000 15 H 5.028138 2.137665 2.450666 1.073014 0.000000 16 C 3.478647 2.739639 3.323453 3.071982 3.799291 17 H 4.438400 2.802928 3.034696 3.396575 3.958632 18 C 2.435754 3.070634 3.797539 2.742289 3.326215 19 H 2.814035 3.393734 3.955515 2.803710 3.035917 20 O 2.267920 4.452861 5.307828 4.454083 5.309204 21 C 3.418313 3.799004 4.481151 4.199989 5.070659 22 C 1.191445 4.197617 5.068131 3.799374 4.481738 23 O 4.480081 4.466328 5.028545 5.119429 6.023363 16 17 18 19 20 16 C 0.000000 17 H 1.063887 0.000000 18 C 1.376540 2.179543 0.000000 19 H 2.180368 2.630039 1.063885 0.000000 20 O 2.307693 3.275056 2.307499 3.275363 0.000000 21 C 1.481362 2.209941 2.312563 3.303391 1.395907 22 C 2.312482 3.302571 1.480782 2.209674 1.396051 23 O 2.436150 2.814331 3.478614 4.439079 2.267988 21 22 23 21 C 0.000000 22 C 2.291386 0.000000 23 O 1.191401 3.418378 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379383 1.361920 0.103086 2 6 0 -1.368988 -1.365227 0.100571 3 6 0 -0.957900 0.778617 1.440294 4 1 0 -0.010418 1.178267 1.766645 5 1 0 -1.695386 1.120406 2.158588 6 6 0 -0.952877 -0.780854 1.439246 7 1 0 -0.003514 -1.175184 1.766486 8 1 0 -1.689382 -1.129048 2.155489 9 1 0 -1.242883 -2.425901 -0.007825 10 1 0 -1.256544 2.422871 -0.007138 11 8 0 1.819360 2.243397 0.074894 12 6 0 -2.299386 -0.701747 -0.661047 13 1 0 -2.871302 -1.231153 -1.398566 14 6 0 -2.303440 0.693085 -0.660702 15 1 0 -2.877744 1.219505 -1.398547 16 6 0 0.397577 -0.688727 -1.142548 17 1 0 0.111195 -1.316268 -1.952507 18 6 0 0.395850 0.687811 -1.144396 19 1 0 0.105414 1.313764 -1.954136 20 8 0 1.966996 0.003910 0.401027 21 6 0 1.445516 -1.143325 -0.199363 22 6 0 1.440504 1.148055 -0.201215 23 8 0 1.829359 -2.236671 0.077574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2008318 0.8957222 0.6835773 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.0684920689 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603372356 A.U. after 13 cycles Convg = 0.4325D-08 -V/T = 2.0020 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 -0.002012032 -0.000897135 0.001277802 2 6 -0.001922580 -0.000291051 -0.001202731 3 6 0.000132808 -0.000517531 0.000581262 4 1 -0.000221808 -0.000402212 -0.000204720 5 1 0.000114865 0.000005215 0.000014982 6 6 0.000043868 -0.000490788 -0.000482641 7 1 -0.000182085 -0.000407719 0.000138276 8 1 0.000149637 -0.000003380 -0.000134818 9 1 -0.000273070 -0.000195916 0.000205146 10 1 -0.000173241 -0.000071626 -0.000123482 11 8 0.000175254 0.000202394 0.000542891 12 6 0.001449352 -0.000022380 0.001732586 13 1 -0.000428894 -0.001119307 0.000121991 14 6 0.001382363 0.000206706 -0.001659776 15 1 -0.000411198 -0.001109837 -0.000109697 16 6 -0.000077086 0.001023099 -0.001938048 17 1 0.000528579 0.001328599 0.000516432 18 6 0.000196850 0.001045747 0.001756844 19 1 0.000537546 0.001376850 -0.000424098 20 8 0.000664333 0.000055746 0.000113874 21 6 0.000140549 0.000014745 -0.000324764 22 6 0.000062681 0.000035267 0.000177105 23 8 0.000123310 0.000234516 -0.000574415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012032 RMS 0.000773742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001155581 RMS 0.000190723 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 --- -0.02116 0.00375 0.01093 0.01414 0.01765 Eigenvalues --- 0.01869 0.02136 0.02148 0.02483 0.02680 Eigenvalues --- 0.02964 0.03000 0.03051 0.03081 0.03275 Eigenvalues --- 0.03300 0.03429 0.03629 0.03640 0.03921 Eigenvalues --- 0.04008 0.04145 0.04450 0.04955 0.05301 Eigenvalues --- 0.05485 0.06020 0.06734 0.06863 0.07457 Eigenvalues --- 0.07511 0.07959 0.07964 0.08421 0.09232 Eigenvalues --- 0.09581 0.11202 0.12934 0.13184 0.13549 Eigenvalues --- 0.14966 0.17108 0.17365 0.20041 0.25068 Eigenvalues --- 0.25226 0.27448 0.28368 0.28641 0.29300 Eigenvalues --- 0.29975 0.30590 0.30733 0.33596 0.35448 Eigenvalues --- 0.35449 0.36521 0.36864 0.36865 0.37801 Eigenvalues --- 0.45778 0.90342 0.90374 Eigenvectors required to have negative eigenvalues: R10 R4 R24 R25 R12 1 0.34665 0.30439 0.23474 0.20038 0.18065 R11 R6 D157 D161 R5 1 0.16130 0.15703 -0.14355 0.14104 0.13032 RFO step: Lambda0=2.277392834D-07 Lambda=-3.21472353D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00569021 RMS(Int)= 0.00003807 Iteration 2 RMS(Cart)= 0.00002654 RMS(Int)= 0.00001978 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86966 0.00030 0.00000 0.00058 0.00059 2.87025 R2 2.02902 0.00015 0.00000 0.00060 0.00062 2.02964 R3 2.59422 -0.00084 0.00000 -0.00144 -0.00146 2.59277 R4 4.29350 -0.00042 0.00000 -0.00601 -0.00603 4.28747 R5 4.79525 -0.00062 0.00000 -0.04036 -0.04037 4.75488 R6 5.37497 0.00004 0.00000 -0.00192 -0.00194 5.37303 R7 2.87008 0.00037 0.00000 0.00226 0.00223 2.87231 R8 2.02887 0.00021 0.00000 0.00066 0.00065 2.02952 R9 2.59513 -0.00096 0.00000 -0.00066 -0.00069 2.59444 R10 4.27753 -0.00034 0.00000 -0.03552 -0.03552 4.24201 R11 4.78383 -0.00057 0.00000 -0.06101 -0.06100 4.72284 R12 5.36517 0.00011 0.00000 -0.01989 -0.01989 5.34528 R13 2.03876 -0.00006 0.00000 0.00065 0.00064 2.03940 R14 2.04985 0.00005 0.00000 0.00060 0.00060 2.05045 R15 2.94699 -0.00061 0.00000 -0.00487 -0.00488 2.94211 R16 5.12134 -0.00032 0.00000 -0.02060 -0.02060 5.10074 R17 5.05451 -0.00029 0.00000 -0.01594 -0.01592 5.03859 R18 4.62059 -0.00023 0.00000 -0.01922 -0.01921 4.60138 R19 2.03869 -0.00006 0.00000 0.00043 0.00043 2.03912 R20 2.04988 0.00002 0.00000 0.00019 0.00019 2.05007 R21 5.04866 -0.00030 0.00000 -0.02112 -0.02112 5.02754 R22 4.61545 -0.00023 0.00000 -0.02418 -0.02417 4.59128 R23 5.11924 -0.00034 0.00000 -0.01869 -0.01869 5.10055 R24 4.99849 -0.00016 0.00000 -0.02734 -0.02733 4.97116 R25 5.01194 -0.00022 0.00000 0.00024 0.00021 5.01215 R26 2.25151 -0.00026 0.00000 -0.00091 -0.00091 2.25060 R27 2.02764 0.00005 0.00000 0.00015 0.00015 2.02780 R28 2.63586 0.00079 0.00000 0.00101 0.00103 2.63690 R29 5.17717 -0.00057 0.00000 -0.02920 -0.02923 5.14794 R30 5.29677 -0.00064 0.00000 -0.05687 -0.05686 5.23991 R31 2.02770 0.00003 0.00000 0.00013 0.00013 2.02784 R32 5.18218 -0.00055 0.00000 -0.01591 -0.01596 5.16622 R33 5.29824 -0.00062 0.00000 -0.05088 -0.05080 5.24744 R34 2.01046 0.00018 0.00000 -0.00071 -0.00070 2.00975 R35 2.60128 -0.00116 0.00000 -0.00372 -0.00371 2.59757 R36 2.79937 0.00034 0.00000 0.00388 0.00389 2.80326 R37 2.01045 0.00015 0.00000 -0.00088 -0.00084 2.00961 R38 2.79827 0.00033 0.00000 0.00067 0.00069 2.79897 R39 2.63788 -0.00049 0.00000 -0.00170 -0.00171 2.63618 R40 2.63815 -0.00042 0.00000 -0.00081 -0.00084 2.63731 R41 2.25142 -0.00029 0.00000 -0.00136 -0.00136 2.25006 A1 2.02439 -0.00008 0.00000 -0.00197 -0.00197 2.02241 A2 2.08244 0.00014 0.00000 0.00500 0.00498 2.08742 A3 1.72405 -0.00010 0.00000 -0.00633 -0.00631 1.71774 A4 2.14623 -0.00003 0.00000 -0.00253 -0.00255 2.14368 A5 1.35938 -0.00016 0.00000 -0.00642 -0.00641 1.35297 A6 2.09590 -0.00009 0.00000 0.00033 0.00031 2.09622 A7 1.43900 -0.00006 0.00000 0.00114 0.00114 1.44014 A8 1.52067 0.00001 0.00000 0.00181 0.00180 1.52247 A9 2.17874 0.00020 0.00000 -0.00408 -0.00408 2.17466 A10 0.83891 0.00010 0.00000 0.00349 0.00346 0.84238 A11 2.02298 -0.00006 0.00000 -0.00294 -0.00293 2.02005 A12 2.08123 0.00015 0.00000 0.00253 0.00253 2.08376 A13 1.72667 -0.00013 0.00000 -0.00061 -0.00061 1.72607 A14 2.14981 -0.00006 0.00000 0.00500 0.00503 2.15484 A15 1.36070 -0.00019 0.00000 -0.00293 -0.00293 1.35776 A16 2.09542 -0.00011 0.00000 -0.00090 -0.00091 2.09451 A17 1.43896 -0.00009 0.00000 -0.00098 -0.00099 1.43797 A18 1.52089 0.00001 0.00000 0.00083 0.00082 1.52171 A19 2.18373 0.00018 0.00000 0.00384 0.00383 2.18757 A20 0.84086 0.00009 0.00000 0.00710 0.00713 0.84798 A21 1.94748 0.00012 0.00000 0.00031 0.00030 1.94778 A22 1.84769 0.00001 0.00000 0.00197 0.00196 1.84965 A23 1.96537 -0.00007 0.00000 -0.00032 -0.00032 1.96506 A24 1.85465 -0.00008 0.00000 -0.00383 -0.00382 1.85083 A25 1.94745 -0.00001 0.00000 0.00348 0.00346 1.95091 A26 1.89412 0.00003 0.00000 -0.00202 -0.00202 1.89210 A27 2.15281 -0.00002 0.00000 0.00219 0.00218 2.15499 A28 1.90941 0.00004 0.00000 -0.00192 -0.00194 1.90747 A29 1.84742 -0.00004 0.00000 -0.00083 -0.00085 1.84656 A30 0.86937 -0.00014 0.00000 0.00222 0.00222 0.87160 A31 1.96543 -0.00005 0.00000 -0.00010 -0.00011 1.96533 A32 1.94746 0.00014 0.00000 -0.00053 -0.00053 1.94693 A33 1.84674 0.00002 0.00000 0.00135 0.00135 1.84809 A34 1.94781 -0.00005 0.00000 0.00213 0.00214 1.94995 A35 1.89479 0.00001 0.00000 -0.00087 -0.00087 1.89393 A36 1.85446 -0.00007 0.00000 -0.00220 -0.00220 1.85226 A37 1.90997 0.00007 0.00000 -0.00138 -0.00139 1.90858 A38 1.84749 -0.00004 0.00000 -0.00126 -0.00126 1.84622 A39 2.15257 -0.00004 0.00000 0.00094 0.00095 2.15352 A40 0.87012 -0.00016 0.00000 0.00243 0.00243 0.87255 A41 2.09896 -0.00005 0.00000 0.00099 0.00092 2.09988 A42 2.07712 -0.00013 0.00000 -0.00146 -0.00145 2.07567 A43 2.08520 0.00012 0.00000 -0.00225 -0.00227 2.08293 A44 1.98915 -0.00019 0.00000 -0.01041 -0.01041 1.97873 A45 1.60433 -0.00027 0.00000 -0.01346 -0.01342 1.59092 A46 1.56895 -0.00020 0.00000 0.00277 0.00277 1.57172 A47 1.79451 -0.00009 0.00000 0.00751 0.00754 1.80205 A48 2.07760 -0.00013 0.00000 -0.00070 -0.00071 2.07689 A49 2.09882 -0.00006 0.00000 0.00082 0.00082 2.09965 A50 2.08516 0.00012 0.00000 -0.00258 -0.00264 2.08253 A51 1.56597 -0.00018 0.00000 -0.00371 -0.00372 1.56225 A52 1.79135 -0.00008 0.00000 0.00008 0.00007 1.79142 A53 1.98940 -0.00019 0.00000 -0.00881 -0.00884 1.98056 A54 1.60482 -0.00026 0.00000 -0.01116 -0.01112 1.59369 A55 1.87404 0.00009 0.00000 0.00396 0.00396 1.87801 A56 0.81062 -0.00011 0.00000 0.00456 0.00458 0.81520 A57 1.34104 -0.00027 0.00000 -0.01628 -0.01625 1.32479 A58 2.28703 0.00015 0.00000 0.00632 0.00633 2.29337 A59 1.53484 0.00006 0.00000 0.00209 0.00207 1.53690 A60 1.57455 0.00021 0.00000 0.00230 0.00229 1.57684 A61 2.19326 -0.00006 0.00000 0.00677 0.00678 2.20004 A62 2.19999 0.00022 0.00000 0.00560 0.00557 2.20557 A63 2.08765 -0.00013 0.00000 0.00133 0.00133 2.08898 A64 1.88454 -0.00007 0.00000 -0.00206 -0.00207 1.88247 A65 1.87229 0.00008 0.00000 -0.00123 -0.00123 1.87105 A66 0.80910 -0.00009 0.00000 0.00135 0.00135 0.81045 A67 2.28419 0.00013 0.00000 -0.00131 -0.00131 2.28288 A68 1.34013 -0.00023 0.00000 -0.01746 -0.01742 1.32272 A69 1.53386 0.00006 0.00000 0.00055 0.00055 1.53441 A70 1.57372 0.00017 0.00000 -0.00136 -0.00135 1.57237 A71 2.19133 -0.00003 0.00000 0.00309 0.00308 2.19441 A72 2.20152 0.00016 0.00000 0.00739 0.00727 2.20879 A73 1.88501 -0.00003 0.00000 -0.00011 -0.00012 1.88489 A74 2.08807 -0.00012 0.00000 0.00299 0.00289 2.09096 A75 0.91164 -0.00011 0.00000 0.00495 0.00496 0.91660 A76 1.87995 -0.00014 0.00000 0.00087 0.00087 1.88082 A77 1.87971 -0.00014 0.00000 0.00052 0.00052 1.88023 A78 1.92530 -0.00031 0.00000 -0.00399 -0.00399 1.92131 A79 0.83093 0.00010 0.00000 0.00413 0.00415 0.83508 A80 1.97049 0.00021 0.00000 0.00235 0.00235 1.97284 A81 1.79579 0.00008 0.00000 0.00413 0.00413 1.79993 A82 1.66773 -0.00004 0.00000 -0.00193 -0.00192 1.66581 A83 1.86076 0.00022 0.00000 0.00280 0.00281 1.86356 A84 2.28834 0.00004 0.00000 -0.00035 -0.00034 2.28799 A85 2.13398 -0.00026 0.00000 -0.00244 -0.00246 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0.00011 0.00000 0.00072 0.00071 -0.88141 D177 2.24356 0.00011 0.00000 -0.00008 -0.00008 2.24348 D178 0.25754 0.00011 0.00000 0.00010 0.00009 0.25764 D179 -1.38690 0.00014 0.00000 0.00161 0.00161 -1.38530 D180 1.73879 0.00014 0.00000 0.00081 0.00081 1.73960 D181 -1.55155 -0.00008 0.00000 0.00043 0.00042 -1.55113 D182 3.08719 -0.00004 0.00000 0.00194 0.00193 3.08913 D183 -0.07030 -0.00004 0.00000 0.00114 0.00114 -0.06916 D184 2.04490 -0.00013 0.00000 -0.02149 -0.02148 2.02342 D185 0.40046 -0.00010 0.00000 -0.01999 -0.01997 0.38049 D186 -2.75704 -0.00010 0.00000 -0.02078 -0.02076 -2.77780 D187 0.12280 -0.00003 0.00000 -0.00059 -0.00060 0.12220 D188 1.09312 -0.00010 0.00000 -0.00663 -0.00664 1.08648 D189 -2.03413 -0.00011 0.00000 -0.00698 -0.00698 -2.04111 D190 -1.09030 0.00005 0.00000 0.00225 0.00225 -1.08805 D191 -0.11998 -0.00002 0.00000 -0.00379 -0.00379 -0.12377 D192 3.03595 -0.00004 0.00000 -0.00413 -0.00413 3.03182 D193 -0.12067 0.00000 0.00000 0.00417 0.00419 -0.11648 D194 2.03345 0.00010 0.00000 0.00412 0.00413 2.03757 D195 -1.09398 0.00010 0.00000 0.00480 0.00480 -1.08918 D196 1.09233 -0.00006 0.00000 0.00105 0.00106 1.09339 D197 -3.03675 0.00003 0.00000 0.00100 0.00100 -3.03574 D198 0.11901 0.00003 0.00000 0.00168 0.00168 0.12069 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.047681 0.001800 NO RMS Displacement 0.005691 0.001200 NO Predicted change in Energy=-1.654207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007705 0.036994 -0.010387 2 6 0 0.002860 0.023119 2.714153 3 6 0 1.408710 -0.002550 0.574922 4 1 0 1.983855 -0.822879 0.173734 5 1 0 1.900214 0.902984 0.234673 6 6 0 1.406548 -0.005537 2.131813 7 1 0 1.984388 -0.825024 2.530435 8 1 0 1.890561 0.901271 2.478706 9 1 0 -0.064764 -0.124380 3.775799 10 1 0 -0.061352 -0.113342 -1.071609 11 8 0 0.872239 -3.045532 -0.879719 12 6 0 -0.987914 0.703997 2.051067 13 1 0 -1.862557 1.035527 2.576953 14 6 0 -0.986344 0.708324 0.655689 15 1 0 -1.860627 1.041591 0.130262 16 6 0 -0.691827 -2.004031 2.045512 17 1 0 -1.544519 -1.939119 2.677784 18 6 0 -0.694864 -2.009896 0.670953 19 1 0 -1.547464 -1.940413 0.039166 20 8 0 1.228529 -3.089822 1.356802 21 6 0 0.505326 -2.752317 2.500962 22 6 0 0.501393 -2.754107 0.213873 23 8 0 0.876538 -3.044682 3.593869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.724579 0.000000 3 C 1.518869 2.559958 0.000000 4 H 2.162972 3.330733 1.079205 0.000000 5 H 2.095610 3.243753 1.085052 1.728962 0.000000 6 C 2.558825 1.519961 1.556895 2.198955 2.160615 7 H 3.332586 2.163228 2.198159 2.356702 2.874652 8 H 3.238472 2.095233 2.161820 2.879981 2.244055 9 H 3.790316 1.073975 3.525845 4.202334 4.178061 10 H 1.074040 3.788765 2.210073 2.497438 2.566522 11 O 3.317397 4.805034 3.415190 2.699193 4.229584 12 C 2.384480 1.372921 2.902072 3.832381 3.417626 13 H 3.345037 2.126870 3.973276 4.901430 4.434218 14 C 1.372033 2.384387 2.499630 3.376232 2.923587 15 H 2.125950 3.344602 3.460710 4.272959 3.764842 16 C 2.980243 2.244773 3.252817 3.472456 4.295177 17 H 3.679767 2.499217 4.110218 4.468297 5.090435 18 C 2.268830 2.965575 2.909242 2.971830 3.925512 19 H 2.516176 3.662583 3.575096 3.706374 4.473210 20 O 3.624444 3.610411 3.189836 2.666308 4.201528 21 C 3.786127 2.828599 3.476630 3.365230 4.521394 22 C 2.843284 3.770002 2.919700 2.434943 3.915539 23 O 4.821022 3.308869 4.318775 4.226095 5.283576 6 7 8 9 10 6 C 0.000000 7 H 1.079055 0.000000 8 H 1.084852 1.729616 0.000000 9 H 2.209428 2.498171 2.560803 0.000000 10 H 3.525374 4.203126 4.176619 4.847422 0.000000 11 O 4.312352 4.218612 5.281406 5.575388 3.083205 12 C 2.498681 3.376726 2.916747 2.124409 3.358224 13 H 3.459625 4.273500 3.756804 2.452483 4.228030 14 C 2.900770 3.832894 3.411335 3.358242 2.124689 15 H 3.972041 4.901962 4.427899 4.227831 2.452703 16 C 2.899069 2.964344 3.911159 2.630625 3.699817 17 H 3.570101 3.703527 4.461752 2.586231 4.426194 18 C 3.250769 3.469869 4.292702 3.686769 2.652316 19 H 4.104766 4.463687 5.083949 4.411213 2.603946 20 O 3.185145 2.660461 4.198307 4.039555 4.052210 21 C 2.914323 2.429600 3.907439 2.975948 4.477564 22 C 3.471662 3.359628 4.518965 4.463554 2.990449 23 O 3.413931 2.699093 4.224024 3.073648 5.589193 11 12 13 14 15 11 O 0.000000 12 C 5.109662 0.000000 13 H 6.006890 1.073065 0.000000 14 C 4.461305 1.395386 2.136835 0.000000 15 H 5.019282 2.136607 2.446699 1.073085 0.000000 16 C 3.476780 2.724172 3.300295 3.061897 3.782868 17 H 4.440798 2.772841 2.993298 3.377778 3.933755 18 C 2.435762 3.058727 3.777690 2.733846 3.311031 19 H 2.814356 3.369532 3.923756 2.776826 2.999786 20 O 2.265155 4.448336 5.297366 4.452318 5.302439 21 C 3.413151 3.791870 4.467707 4.195968 5.060800 22 C 1.190965 4.189487 5.053091 3.794336 4.471404 23 O 4.473590 4.461952 5.018452 5.117449 6.015503 16 17 18 19 20 16 C 0.000000 17 H 1.063515 0.000000 18 C 1.374575 2.180434 0.000000 19 H 2.182106 2.638620 1.063442 0.000000 20 O 2.311067 3.280077 2.309994 3.280769 0.000000 21 C 1.483423 2.212334 2.310969 3.306596 1.395004 22 C 2.311123 3.304666 1.481149 2.211433 1.395607 23 O 2.437239 2.814782 3.476136 4.441972 2.265040 21 22 23 21 C 0.000000 22 C 2.287093 0.000000 23 O 1.190681 3.413142 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385408 1.358065 0.108891 2 6 0 -1.358127 -1.366370 0.102535 3 6 0 -0.947624 0.776299 1.441879 4 1 0 -0.000319 1.183088 1.760969 5 1 0 -1.678903 1.113027 2.169328 6 6 0 -0.936603 -0.780557 1.440227 7 1 0 0.015163 -1.173563 1.762792 8 1 0 -1.667354 -1.130984 2.161412 9 1 0 -1.229825 -2.427397 -0.003211 10 1 0 -1.266746 2.419884 -0.000760 11 8 0 1.810818 2.245377 0.064806 12 6 0 -2.295326 -0.709169 -0.655525 13 1 0 -2.857903 -1.238838 -1.400124 14 6 0 -2.306891 0.686168 -0.653930 15 1 0 -2.876953 1.207787 -1.398547 16 6 0 0.385686 -0.688907 -1.138097 17 1 0 0.085632 -1.323529 -1.937026 18 6 0 0.382710 0.685653 -1.143790 19 1 0 0.071178 1.315046 -1.942365 20 8 0 1.966742 0.009969 0.395809 21 6 0 1.444783 -1.137636 -0.201349 22 6 0 1.432505 1.149416 -0.207490 23 8 0 1.836415 -2.228132 0.072813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2039514 0.8989115 0.6857988 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0944390187 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603546063 A.U. after 12 cycles Convg = 0.6923D-08 -V/T = 2.0019 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 -0.000879526 -0.001508524 0.000628386 2 6 -0.000365149 -0.000151155 -0.000351373 3 6 0.000510516 0.000656520 -0.000587018 4 1 -0.000614143 -0.000382377 0.000052658 5 1 -0.000230207 0.000037389 -0.000150851 6 6 0.000071074 0.000234927 0.000741222 7 1 -0.000374873 -0.000282719 -0.000026244 8 1 -0.000089733 0.000033668 -0.000028366 9 1 -0.000402545 -0.000388364 0.000001998 10 1 -0.000317565 -0.000116366 0.000104891 11 8 0.000138647 0.000173730 -0.000817154 12 6 0.000938200 0.000091239 0.000267997 13 1 0.000018571 -0.000544949 0.000370600 14 6 0.000845847 0.000301920 -0.000269342 15 1 0.000050075 -0.000533747 -0.000400928 16 6 0.000832901 0.000832745 0.000458902 17 1 0.000117487 -0.000183803 0.000181574 18 6 0.001113118 0.001414494 -0.000815335 19 1 0.000151394 -0.000055393 -0.000041412 20 8 -0.000967643 0.000746843 0.000228306 21 6 -0.000405294 -0.000351460 -0.000074355 22 6 -0.000263978 -0.000312252 -0.000498987 23 8 0.000122826 0.000287636 0.001024830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508524 RMS 0.000526077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000703631 RMS 0.000152094 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02446 0.00507 0.00825 0.01416 0.01762 Eigenvalues --- 0.01849 0.02137 0.02144 0.02475 0.02681 Eigenvalues --- 0.02957 0.02998 0.03048 0.03079 0.03266 Eigenvalues --- 0.03299 0.03429 0.03626 0.03650 0.03914 Eigenvalues --- 0.04007 0.04144 0.04456 0.04945 0.05279 Eigenvalues --- 0.05475 0.06006 0.06726 0.06873 0.07465 Eigenvalues --- 0.07515 0.07922 0.07986 0.08446 0.09238 Eigenvalues --- 0.09584 0.11226 0.12962 0.13195 0.13552 Eigenvalues --- 0.14945 0.17120 0.17345 0.20015 0.25083 Eigenvalues --- 0.25215 0.27421 0.28339 0.28621 0.29318 Eigenvalues --- 0.30031 0.30540 0.30722 0.33563 0.35448 Eigenvalues --- 0.35449 0.36471 0.36864 0.36865 0.37659 Eigenvalues --- 0.45754 0.90220 0.90321 Eigenvectors required to have negative eigenvalues: R10 R4 R24 R25 R11 1 -0.35618 -0.31844 -0.24044 -0.21022 -0.18502 R12 R6 R5 D157 R29 1 -0.17860 -0.15852 -0.15777 0.13836 -0.13728 RFO step: Lambda0=1.494081788D-05 Lambda=-7.98565434D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255304 RMS(Int)= 0.00001176 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87025 -0.00027 0.00000 -0.00017 -0.00018 2.87007 R2 2.02964 0.00004 0.00000 -0.00033 -0.00033 2.02932 R3 2.59277 -0.00055 0.00000 -0.00286 -0.00286 2.58991 R4 4.28747 -0.00034 0.00000 -0.01434 -0.01434 4.27313 R5 4.75488 -0.00027 0.00000 -0.02450 -0.02450 4.73039 R6 5.37303 -0.00035 0.00000 -0.00983 -0.00983 5.36320 R7 2.87231 -0.00031 0.00000 -0.00144 -0.00143 2.87088 R8 2.02952 0.00009 0.00000 0.00038 0.00038 2.02990 R9 2.59444 -0.00058 0.00000 -0.00460 -0.00459 2.58985 R10 4.24201 -0.00012 0.00000 0.01957 0.01955 4.26156 R11 4.72284 -0.00010 0.00000 0.00174 0.00174 4.72457 R12 5.34528 -0.00028 0.00000 0.00895 0.00894 5.35422 R13 2.03940 -0.00002 0.00000 0.00018 0.00018 2.03958 R14 2.05045 -0.00003 0.00000 -0.00010 -0.00010 2.05035 R15 2.94211 0.00062 0.00000 0.00291 0.00291 2.94502 R16 5.10074 0.00011 0.00000 -0.00758 -0.00757 5.09316 R17 5.03859 0.00000 0.00000 -0.00576 -0.00577 5.03282 R18 4.60138 -0.00016 0.00000 -0.00983 -0.00983 4.59155 R19 2.03912 -0.00003 0.00000 0.00036 0.00036 2.03948 R20 2.05007 -0.00002 0.00000 0.00013 0.00013 2.05021 R21 5.02754 0.00001 0.00000 -0.00235 -0.00234 5.02521 R22 4.59128 -0.00012 0.00000 -0.00438 -0.00438 4.58690 R23 5.10055 0.00010 0.00000 -0.00827 -0.00827 5.09227 R24 4.97116 -0.00019 0.00000 0.01280 0.01279 4.98395 R25 5.01215 -0.00032 0.00000 -0.01381 -0.01381 4.99834 R26 2.25060 0.00053 0.00000 0.00031 0.00031 2.25091 R27 2.02780 0.00000 0.00000 0.00006 0.00006 2.02786 R28 2.63690 0.00056 0.00000 0.00301 0.00302 2.63992 R29 5.14794 -0.00029 0.00000 0.00197 0.00196 5.14990 R30 5.23991 -0.00004 0.00000 -0.01282 -0.01280 5.22711 R31 2.02784 -0.00001 0.00000 -0.00006 -0.00006 2.02778 R32 5.16622 -0.00031 0.00000 -0.00999 -0.01000 5.15622 R33 5.24744 -0.00008 0.00000 -0.02006 -0.02006 5.22738 R34 2.00975 0.00000 0.00000 -0.00078 -0.00077 2.00898 R35 2.59757 0.00068 0.00000 -0.00100 -0.00101 2.59656 R36 2.80326 -0.00052 0.00000 -0.00379 -0.00379 2.79947 R37 2.00961 -0.00002 0.00000 -0.00095 -0.00096 2.00866 R38 2.79897 -0.00046 0.00000 -0.00008 -0.00007 2.79889 R39 2.63618 0.00017 0.00000 0.00064 0.00063 2.63681 R40 2.63731 0.00031 0.00000 0.00084 0.00084 2.63815 R41 2.25006 0.00070 0.00000 0.00092 0.00092 2.25098 A1 2.02241 0.00004 0.00000 -0.00004 -0.00004 2.02237 A2 2.08742 -0.00015 0.00000 -0.00085 -0.00086 2.08656 A3 1.71774 0.00004 0.00000 0.00149 0.00149 1.71924 A4 2.14368 0.00006 0.00000 0.00364 0.00364 2.14732 A5 1.35297 0.00014 0.00000 0.00099 0.00099 1.35396 A6 2.09622 0.00004 0.00000 -0.00040 -0.00039 2.09582 A7 1.44014 -0.00005 0.00000 -0.00176 -0.00176 1.43838 A8 1.52247 -0.00004 0.00000 -0.00086 -0.00086 1.52161 A9 2.17466 0.00007 0.00000 0.00291 0.00291 2.17757 A10 0.84238 -0.00008 0.00000 0.00248 0.00249 0.84487 A11 2.02005 0.00006 0.00000 0.00334 0.00331 2.02336 A12 2.08376 -0.00012 0.00000 0.00210 0.00206 2.08582 A13 1.72607 0.00000 0.00000 -0.00531 -0.00530 1.72077 A14 2.15484 0.00000 0.00000 -0.00552 -0.00553 2.14931 A15 1.35776 0.00010 0.00000 -0.00306 -0.00306 1.35471 A16 2.09451 0.00006 0.00000 0.00072 0.00067 2.09518 A17 1.43797 -0.00011 0.00000 -0.00305 -0.00304 1.43493 A18 1.52171 -0.00007 0.00000 -0.00232 -0.00231 1.51939 A19 2.18757 -0.00001 0.00000 -0.00717 -0.00717 2.18040 A20 0.84798 -0.00011 0.00000 -0.00206 -0.00207 0.84591 A21 1.94778 -0.00018 0.00000 -0.00268 -0.00268 1.94509 A22 1.84965 -0.00002 0.00000 -0.00239 -0.00239 1.84727 A23 1.96506 0.00000 0.00000 0.00024 0.00024 1.96530 A24 1.85083 0.00008 0.00000 0.00098 0.00097 1.85180 A25 1.95091 0.00009 0.00000 0.00137 0.00137 1.95228 A26 1.89210 0.00003 0.00000 0.00250 0.00250 1.89461 A27 2.15499 0.00014 0.00000 0.00250 0.00250 2.15750 A28 1.90747 -0.00009 0.00000 -0.00024 -0.00024 1.90723 A29 1.84656 0.00009 0.00000 0.00200 0.00200 1.84856 A30 0.87160 0.00024 0.00000 0.00232 0.00232 0.87392 A31 1.96533 -0.00002 0.00000 0.00046 0.00047 1.96579 A32 1.94693 -0.00012 0.00000 -0.00007 -0.00007 1.94685 A33 1.84809 0.00001 0.00000 0.00004 0.00004 1.84814 A34 1.94995 0.00008 0.00000 0.00035 0.00034 1.95029 A35 1.89393 -0.00001 0.00000 -0.00093 -0.00093 1.89299 A36 1.85226 0.00005 0.00000 0.00007 0.00008 1.85234 A37 1.90858 -0.00009 0.00000 0.00055 0.00055 1.90913 A38 1.84622 0.00004 0.00000 0.00171 0.00171 1.84793 A39 2.15352 0.00007 0.00000 0.00168 0.00168 2.15520 A40 0.87255 0.00025 0.00000 0.00202 0.00202 0.87457 A41 2.09988 -0.00022 0.00000 -0.00240 -0.00238 2.09749 A42 2.07567 0.00010 0.00000 0.00164 0.00165 2.07732 A43 2.08293 0.00009 0.00000 0.00006 0.00004 2.08297 A44 1.97873 -0.00016 0.00000 -0.00519 -0.00520 1.97354 A45 1.59092 -0.00017 0.00000 -0.00542 -0.00542 1.58550 A46 1.57172 0.00000 0.00000 -0.00371 -0.00371 1.56800 A47 1.80205 0.00001 0.00000 -0.00270 -0.00271 1.79935 A48 2.07689 0.00006 0.00000 0.00044 0.00044 2.07733 A49 2.09965 -0.00022 0.00000 -0.00267 -0.00269 2.09695 A50 2.08253 0.00013 0.00000 0.00095 0.00095 2.08348 A51 1.56225 0.00002 0.00000 0.00292 0.00292 1.56517 A52 1.79142 0.00003 0.00000 0.00458 0.00458 1.79600 A53 1.98056 -0.00015 0.00000 -0.00648 -0.00649 1.97407 A54 1.59369 -0.00016 0.00000 -0.00741 -0.00741 1.58628 A55 1.87801 -0.00002 0.00000 -0.00179 -0.00179 1.87621 A56 0.81520 -0.00004 0.00000 -0.00182 -0.00183 0.81337 A57 1.32479 -0.00005 0.00000 -0.00799 -0.00798 1.31681 A58 2.29337 0.00002 0.00000 -0.00264 -0.00264 2.29073 A59 1.53690 0.00001 0.00000 -0.00215 -0.00215 1.53475 A60 1.57684 -0.00001 0.00000 -0.00084 -0.00084 1.57600 A61 2.20004 -0.00003 0.00000 -0.00319 -0.00320 2.19684 A62 2.20557 0.00005 0.00000 0.00408 0.00404 2.20961 A63 2.08898 -0.00020 0.00000 -0.00001 -0.00007 2.08891 A64 1.88247 0.00011 0.00000 0.00236 0.00236 1.88483 A65 1.87105 -0.00002 0.00000 0.00270 0.00270 1.87375 A66 0.81045 -0.00004 0.00000 0.00128 0.00128 0.81173 A67 2.28288 0.00001 0.00000 0.00385 0.00384 2.28672 A68 1.32272 -0.00002 0.00000 -0.00657 -0.00657 1.31615 A69 1.53441 0.00004 0.00000 0.00044 0.00044 1.53485 A70 1.57237 -0.00001 0.00000 0.00164 0.00163 1.57401 A71 2.19441 0.00001 0.00000 0.00156 0.00156 2.19597 A72 2.20879 0.00000 0.00000 0.00048 0.00048 2.20927 A73 1.88489 0.00010 0.00000 0.00080 0.00080 1.88569 A74 2.09096 -0.00015 0.00000 0.00007 0.00006 2.09102 A75 0.91660 0.00021 0.00000 0.00221 0.00221 0.91881 A76 1.88082 0.00018 0.00000 0.00092 0.00092 1.88174 A77 1.88023 0.00021 0.00000 0.00154 0.00154 1.88177 A78 1.92131 0.00037 0.00000 0.00330 0.00330 1.92461 A79 0.83508 -0.00006 0.00000 -0.00112 -0.00112 0.83396 A80 1.97284 -0.00015 0.00000 -0.00016 -0.00016 1.97268 A81 1.79993 -0.00017 0.00000 -0.00425 -0.00425 1.79568 A82 1.66581 -0.00005 0.00000 0.00221 0.00221 1.66802 A83 1.86356 -0.00027 0.00000 -0.00266 -0.00266 1.86090 A84 2.28799 -0.00012 0.00000 -0.00018 -0.00018 2.28782 A85 2.13152 0.00038 0.00000 0.00284 0.00284 2.13436 A86 0.83097 -0.00006 0.00000 0.00095 0.00095 0.83191 A87 1.79451 -0.00006 0.00000 0.00097 0.00097 1.79547 A88 1.97273 -0.00021 0.00000 -0.00107 -0.00108 1.97165 A89 1.66925 -0.00010 0.00000 -0.00127 -0.00127 1.66799 A90 2.28870 -0.00004 0.00000 0.00019 0.00019 2.28889 A91 2.13045 0.00036 0.00000 0.00340 0.00340 2.13385 A92 1.86392 -0.00032 0.00000 -0.00359 -0.00359 1.86033 D1 -0.77084 -0.00005 0.00000 -0.00191 -0.00191 -0.77274 D2 1.23623 -0.00006 0.00000 -0.00345 -0.00345 1.23279 D3 -2.98129 -0.00004 0.00000 -0.00177 -0.00177 -2.98306 D4 2.78183 0.00011 0.00000 0.00143 0.00144 2.78326 D5 -1.49429 0.00010 0.00000 -0.00010 -0.00010 -1.49439 D6 0.57137 0.00012 0.00000 0.00157 0.00157 0.57294 D7 1.04328 -0.00004 0.00000 -0.00146 -0.00145 1.04182 D8 3.05034 -0.00004 0.00000 -0.00299 -0.00299 3.04735 D9 -1.16718 -0.00002 0.00000 -0.00132 -0.00132 -1.16850 D10 0.94100 -0.00005 0.00000 -0.00215 -0.00215 0.93884 D11 2.94806 -0.00006 0.00000 -0.00369 -0.00369 2.94437 D12 -1.26946 -0.00003 0.00000 -0.00202 -0.00202 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0.76317 D176 -0.88141 0.00012 0.00000 0.00201 0.00201 -0.87941 D177 2.24348 -0.00001 0.00000 0.00201 0.00202 2.24550 D178 0.25764 0.00005 0.00000 0.00075 0.00075 0.25839 D179 -1.38530 0.00013 0.00000 0.00111 0.00111 -1.38418 D180 1.73960 0.00000 0.00000 0.00112 0.00112 1.74072 D181 -1.55113 -0.00002 0.00000 -0.00289 -0.00288 -1.55401 D182 3.08913 0.00006 0.00000 -0.00253 -0.00252 3.08660 D183 -0.06916 -0.00007 0.00000 -0.00252 -0.00252 -0.07168 D184 2.02342 0.00008 0.00000 -0.00580 -0.00580 2.01762 D185 0.38049 0.00017 0.00000 -0.00544 -0.00544 0.37504 D186 -2.77780 0.00003 0.00000 -0.00544 -0.00544 -2.78324 D187 0.12220 0.00001 0.00000 -0.00226 -0.00226 0.11994 D188 1.08648 -0.00006 0.00000 0.00141 0.00140 1.08788 D189 -2.04111 0.00008 0.00000 0.00165 0.00165 -2.03946 D190 -1.08805 -0.00003 0.00000 -0.00111 -0.00111 -1.08916 D191 -0.12377 -0.00010 0.00000 0.00255 0.00255 -0.12122 D192 3.03182 0.00003 0.00000 0.00280 0.00280 3.03462 D193 -0.11648 -0.00010 0.00000 -0.00370 -0.00370 -0.12018 D194 2.03757 -0.00008 0.00000 -0.00021 -0.00021 2.03736 D195 -1.08918 0.00005 0.00000 -0.00018 -0.00019 -1.08937 D196 1.09339 -0.00003 0.00000 -0.00362 -0.00362 1.08976 D197 -3.03574 -0.00001 0.00000 -0.00013 -0.00014 -3.03588 D198 0.12069 0.00012 0.00000 -0.00011 -0.00011 0.12057 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.018685 0.001800 NO RMS Displacement 0.002555 0.001200 NO Predicted change in Energy=-3.269874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006574 0.033210 -0.008939 2 6 0 0.005239 0.029787 2.717826 3 6 0 1.407951 -0.004049 0.575382 4 1 0 1.981545 -0.825035 0.173066 5 1 0 1.896514 0.901524 0.231194 6 6 0 1.407264 -0.005466 2.133818 7 1 0 1.982433 -0.826742 2.533132 8 1 0 1.895442 0.900074 2.478397 9 1 0 -0.065561 -0.121865 3.778885 10 1 0 -0.062848 -0.116581 -1.070040 11 8 0 0.873388 -3.043107 -0.883423 12 6 0 -0.986075 0.703558 2.053316 13 1 0 -1.862847 1.029479 2.579230 14 6 0 -0.985519 0.705138 0.656333 15 1 0 -1.861748 1.031704 0.130002 16 6 0 -0.692239 -2.005742 2.042761 17 1 0 -1.542488 -1.933257 2.676808 18 6 0 -0.692691 -2.007630 0.668722 19 1 0 -1.543027 -1.932202 0.035418 20 8 0 1.226327 -3.088340 1.356291 21 6 0 0.503265 -2.750989 2.500993 22 6 0 0.502698 -2.752533 0.210627 23 8 0 0.873037 -3.040760 3.595610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726768 0.000000 3 C 1.518776 2.561018 0.000000 4 H 2.161069 3.333513 1.079298 0.000000 5 H 2.093683 3.243484 1.084999 1.729629 0.000000 6 C 2.560241 1.519204 1.558436 2.201372 2.163787 7 H 3.332516 2.162649 2.199917 2.360066 2.879792 8 H 3.241314 2.094659 2.162534 2.880619 2.247204 9 H 3.791683 1.074177 3.528109 4.205594 4.181289 10 H 1.073868 3.791304 2.209825 2.495347 2.562976 11 O 3.313580 4.813040 3.413172 2.695185 4.224840 12 C 2.384872 1.370491 2.901096 3.831280 3.415939 13 H 3.344533 2.123285 3.972620 4.899816 4.434235 14 C 1.370519 2.384839 2.497639 3.373195 2.919833 15 H 2.122951 3.344594 3.458624 4.268516 3.761877 16 C 2.975758 2.255120 3.251273 3.469718 4.293671 17 H 3.671487 2.500136 4.104013 4.462700 5.083675 18 C 2.261244 2.972710 2.904436 2.965762 3.919004 19 H 2.503212 3.666311 3.566175 3.696941 4.460804 20 O 3.618802 3.614907 3.186794 2.663255 4.199287 21 C 3.781299 2.833330 3.474494 3.363607 4.520396 22 C 2.838082 3.778203 2.916624 2.429743 3.910919 23 O 4.815892 3.309355 4.316193 4.225167 5.282841 6 7 8 9 10 6 C 0.000000 7 H 1.079244 0.000000 8 H 1.084922 1.729873 0.000000 9 H 2.211111 2.498607 2.565378 0.000000 10 H 3.526794 4.203611 4.178503 4.848929 0.000000 11 O 4.314630 4.220794 5.281582 5.581433 3.078298 12 C 2.497452 3.374031 2.919324 2.122795 3.358620 13 H 3.458775 4.270113 3.761868 2.448469 4.227365 14 C 2.900573 3.831158 3.414360 3.358659 2.122948 15 H 3.972081 4.899651 4.432692 4.227452 2.448408 16 C 2.901260 2.963845 3.915308 2.637394 3.695212 17 H 3.565425 3.697308 4.459428 2.583995 4.419108 18 C 3.250381 3.467969 4.292797 3.690870 2.645007 19 H 4.101196 4.459763 5.080650 4.412909 2.590260 20 O 3.184557 2.659225 4.196938 4.042019 4.047272 21 C 2.913748 2.427282 3.907548 2.978064 4.473574 22 C 3.473224 3.360404 4.519299 4.469430 2.984660 23 O 3.411048 2.694716 4.221806 3.071563 5.585248 11 12 13 14 15 11 O 0.000000 12 C 5.110728 0.000000 13 H 6.005239 1.073098 0.000000 14 C 4.458220 1.396984 2.138325 0.000000 15 H 5.011196 2.138602 2.449229 1.073055 0.000000 16 C 3.477048 2.725208 3.297073 3.058932 3.775245 17 H 4.443362 2.766068 2.981602 3.369519 3.921624 18 C 2.435974 3.058385 3.774034 2.728555 3.300676 19 H 2.813795 3.365908 3.917246 2.766209 2.982493 20 O 2.267803 4.445117 5.291031 4.446648 5.292897 21 C 3.417103 3.788462 4.460554 4.190950 5.052093 22 C 1.191129 4.190050 5.050713 3.790637 4.462908 23 O 4.479034 4.455882 5.008486 5.111294 6.006200 16 17 18 19 20 16 C 0.000000 17 H 1.063106 0.000000 18 C 1.374040 2.181764 0.000000 19 H 2.181438 2.641390 1.062936 0.000000 20 O 2.307413 3.277853 2.307232 3.278823 0.000000 21 C 1.481417 2.210136 2.310868 3.307080 1.395338 22 C 2.311338 3.306970 1.481110 2.211025 1.396049 23 O 2.435711 2.811676 3.476426 4.443110 2.267516 21 22 23 21 C 0.000000 22 C 2.290367 0.000000 23 O 1.191170 3.417359 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375467 1.362636 0.106603 2 6 0 -1.369248 -1.364124 0.105865 3 6 0 -0.942713 0.779578 1.440563 4 1 0 0.006482 1.183224 1.758345 5 1 0 -1.673573 1.123280 2.165086 6 6 0 -0.939655 -0.778855 1.440365 7 1 0 0.011238 -1.176837 1.760021 8 1 0 -1.669755 -1.123920 2.164892 9 1 0 -1.242520 -2.425091 -0.004345 10 1 0 -1.252712 2.423826 -0.002932 11 8 0 1.819342 2.240981 0.067572 12 6 0 -2.296664 -0.701162 -0.654809 13 1 0 -2.856590 -1.228170 -1.403330 14 6 0 -2.299719 0.695819 -0.654603 15 1 0 -2.861389 1.221054 -1.403002 16 6 0 0.385123 -0.687616 -1.139159 17 1 0 0.075919 -1.322479 -1.933851 18 6 0 0.385137 0.686423 -1.140888 19 1 0 0.071545 1.318906 -1.935532 20 8 0 1.965260 0.001623 0.394552 21 6 0 1.438590 -1.144051 -0.202958 22 6 0 1.437128 1.146315 -0.205207 23 8 0 1.822433 -2.238051 0.070379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025460 0.9005855 0.6860382 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2335351117 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603572528 A.U. after 12 cycles Convg = 0.9177D-08 -V/T = 2.0019 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 0.000009829 -0.000312962 0.000529216 2 6 0.000226635 -0.000474008 -0.000264232 3 6 0.000247204 0.000310457 -0.000501958 4 1 -0.000275178 -0.000170054 0.000395112 5 1 0.000056211 0.000013455 0.000257973 6 6 0.000582420 0.000414185 0.000218904 7 1 -0.000387396 -0.000117244 -0.000152490 8 1 -0.000011896 -0.000002817 -0.000046669 9 1 -0.000101845 -0.000200475 -0.000172479 10 1 -0.000301101 -0.000308080 -0.000040310 11 8 0.000249307 0.000178733 0.000113355 12 6 -0.000015339 0.000582838 -0.000281866 13 1 -0.000045066 -0.000284422 0.000151544 14 6 0.000163528 0.000347356 0.000089914 15 1 -0.000092936 -0.000237428 -0.000102191 16 6 0.000140350 0.000558101 -0.000112512 17 1 -0.000254590 -0.000229193 -0.000024225 18 6 0.000140918 0.000920903 0.000073898 19 1 -0.000257850 -0.000363746 -0.000121205 20 8 0.000567806 -0.000230997 -0.000146476 21 6 -0.000485897 -0.000391242 -0.000382077 22 6 -0.000437471 -0.000212984 0.000644571 23 8 0.000282359 0.000209624 -0.000125795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920903 RMS 0.000309641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000404493 RMS 0.000070116 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 --- -0.02545 0.00380 0.00788 0.01417 0.01763 Eigenvalues --- 0.01826 0.02142 0.02146 0.02474 0.02724 Eigenvalues --- 0.02957 0.03001 0.03054 0.03083 0.03261 Eigenvalues --- 0.03303 0.03429 0.03630 0.03657 0.03895 Eigenvalues --- 0.04014 0.04149 0.04448 0.04944 0.05276 Eigenvalues --- 0.05515 0.06010 0.06730 0.06889 0.07477 Eigenvalues --- 0.07519 0.07881 0.07996 0.08466 0.09198 Eigenvalues --- 0.09588 0.11229 0.13051 0.13197 0.13543 Eigenvalues --- 0.14968 0.17134 0.17343 0.20015 0.25079 Eigenvalues --- 0.25220 0.27415 0.28363 0.28640 0.29337 Eigenvalues --- 0.30071 0.30567 0.30731 0.33564 0.35448 Eigenvalues --- 0.35449 0.36466 0.36864 0.36865 0.37651 Eigenvalues --- 0.45771 0.90215 0.90268 Eigenvectors required to have negative eigenvalues: R10 R4 R24 R25 R11 1 0.34577 0.33593 0.22956 0.21894 0.18816 R5 R12 R6 R29 D157 1 0.18321 0.17375 0.16859 0.13973 -0.13643 RFO step: Lambda0=1.911715291D-06 Lambda=-2.00287974D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115668 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87007 0.00016 0.00000 0.00104 0.00104 2.87111 R2 2.02932 0.00013 0.00000 0.00032 0.00032 2.02963 R3 2.58991 -0.00003 0.00000 -0.00029 -0.00028 2.58962 R4 4.27313 -0.00012 0.00000 -0.00614 -0.00614 4.26699 R5 4.73039 0.00003 0.00000 -0.00522 -0.00522 4.72517 R6 5.36320 0.00001 0.00000 -0.00370 -0.00370 5.35950 R7 2.87088 0.00003 0.00000 -0.00019 -0.00019 2.87069 R8 2.02990 -0.00006 0.00000 -0.00032 -0.00032 2.02958 R9 2.58985 0.00018 0.00000 -0.00034 -0.00034 2.58952 R10 4.26156 -0.00008 0.00000 0.00974 0.00973 4.27129 R11 4.72457 0.00006 0.00000 0.00561 0.00561 4.73018 R12 5.35422 -0.00001 0.00000 0.00552 0.00552 5.35974 R13 2.03958 -0.00011 0.00000 -0.00027 -0.00027 2.03931 R14 2.05035 -0.00005 0.00000 -0.00020 -0.00020 2.05015 R15 2.94502 -0.00021 0.00000 -0.00039 -0.00039 2.94462 R16 5.09316 -0.00007 0.00000 -0.00539 -0.00539 5.08778 R17 5.03282 -0.00006 0.00000 -0.00464 -0.00464 5.02819 R18 4.59155 0.00001 0.00000 -0.00242 -0.00242 4.58913 R19 2.03948 -0.00012 0.00000 -0.00009 -0.00009 2.03939 R20 2.05021 -0.00002 0.00000 0.00000 0.00000 2.05020 R21 5.02521 -0.00001 0.00000 -0.00100 -0.00101 5.02420 R22 4.58690 0.00003 0.00000 0.00088 0.00088 4.58778 R23 5.09227 -0.00007 0.00000 -0.00626 -0.00626 5.08601 R24 4.98395 -0.00017 0.00000 0.00446 0.00446 4.98841 R25 4.99834 -0.00016 0.00000 -0.00997 -0.00997 4.98837 R26 2.25091 -0.00003 0.00000 -0.00019 -0.00019 2.25071 R27 2.02786 0.00002 0.00000 0.00010 0.00010 2.02796 R28 2.63992 -0.00014 0.00000 0.00023 0.00023 2.64015 R29 5.14990 0.00000 0.00000 0.00354 0.00353 5.15343 R30 5.22711 0.00004 0.00000 -0.00118 -0.00118 5.22593 R31 2.02778 0.00005 0.00000 0.00017 0.00017 2.02795 R32 5.15622 -0.00005 0.00000 -0.00283 -0.00283 5.15339 R33 5.22738 0.00003 0.00000 -0.00268 -0.00268 5.22470 R34 2.00898 0.00007 0.00000 -0.00006 -0.00006 2.00892 R35 2.59656 -0.00040 0.00000 -0.00200 -0.00200 2.59456 R36 2.79947 0.00014 0.00000 -0.00048 -0.00048 2.79899 R37 2.00866 0.00013 0.00000 0.00016 0.00016 2.00882 R38 2.79889 0.00011 0.00000 0.00087 0.00087 2.79977 R39 2.63681 -0.00020 0.00000 -0.00036 -0.00036 2.63645 R40 2.63815 -0.00024 0.00000 -0.00082 -0.00082 2.63734 R41 2.25098 -0.00003 0.00000 -0.00002 -0.00002 2.25096 A1 2.02237 0.00004 0.00000 0.00062 0.00062 2.02300 A2 2.08656 0.00005 0.00000 0.00041 0.00040 2.08696 A3 1.71924 0.00004 0.00000 0.00164 0.00164 1.72088 A4 2.14732 0.00006 0.00000 0.00210 0.00210 2.14942 A5 1.35396 -0.00001 0.00000 0.00060 0.00060 1.35456 A6 2.09582 -0.00009 0.00000 -0.00115 -0.00115 2.09467 A7 1.43838 -0.00010 0.00000 -0.00320 -0.00320 1.43518 A8 1.52161 -0.00001 0.00000 -0.00166 -0.00166 1.51994 A9 2.17757 0.00005 0.00000 0.00174 0.00174 2.17931 A10 0.84487 0.00005 0.00000 0.00111 0.00111 0.84598 A11 2.02336 -0.00001 0.00000 0.00074 0.00073 2.02410 A12 2.08582 0.00005 0.00000 0.00196 0.00196 2.08777 A13 1.72077 0.00007 0.00000 -0.00099 -0.00099 1.71978 A14 2.14931 0.00008 0.00000 -0.00149 -0.00149 2.14782 A15 1.35471 0.00002 0.00000 -0.00076 -0.00076 1.35395 A16 2.09518 -0.00005 0.00000 -0.00031 -0.00032 2.09486 A17 1.43493 -0.00004 0.00000 -0.00183 -0.00183 1.43310 A18 1.51939 -0.00002 0.00000 -0.00164 -0.00164 1.51776 A19 2.18040 0.00002 0.00000 -0.00274 -0.00274 2.17766 A20 0.84591 0.00005 0.00000 -0.00073 -0.00073 0.84517 A21 1.94509 0.00001 0.00000 0.00012 0.00012 1.94522 A22 1.84727 0.00009 0.00000 0.00154 0.00154 1.84881 A23 1.96530 0.00000 0.00000 0.00001 0.00001 1.96530 A24 1.85180 0.00005 0.00000 0.00122 0.00122 1.85302 A25 1.95228 -0.00008 0.00000 -0.00135 -0.00135 1.95093 A26 1.89461 -0.00005 0.00000 -0.00134 -0.00134 1.89326 A27 2.15750 0.00005 0.00000 0.00069 0.00069 2.15818 A28 1.90723 0.00013 0.00000 0.00181 0.00181 1.90904 A29 1.84856 0.00005 0.00000 0.00073 0.00073 1.84929 A30 0.87392 -0.00009 0.00000 0.00028 0.00028 0.87420 A31 1.96579 -0.00007 0.00000 -0.00085 -0.00085 1.96494 A32 1.94685 -0.00001 0.00000 -0.00016 -0.00016 1.94669 A33 1.84814 0.00005 0.00000 0.00093 0.00093 1.84906 A34 1.95029 -0.00002 0.00000 -0.00002 -0.00002 1.95027 A35 1.89299 0.00003 0.00000 -0.00009 -0.00009 1.89290 A36 1.85234 0.00003 0.00000 0.00033 0.00033 1.85267 A37 1.90913 0.00011 0.00000 0.00133 0.00133 1.91046 A38 1.84793 0.00006 0.00000 0.00112 0.00112 1.84905 A39 2.15520 0.00007 0.00000 0.00160 0.00160 2.15680 A40 0.87457 -0.00007 0.00000 0.00014 0.00014 0.87471 A41 2.09749 -0.00006 0.00000 -0.00051 -0.00051 2.09698 A42 2.07732 -0.00004 0.00000 -0.00019 -0.00019 2.07713 A43 2.08297 0.00009 0.00000 0.00027 0.00026 2.08323 A44 1.97354 -0.00008 0.00000 -0.00245 -0.00245 1.97109 A45 1.58550 -0.00009 0.00000 -0.00237 -0.00236 1.58314 A46 1.56800 -0.00002 0.00000 -0.00188 -0.00188 1.56612 A47 1.79935 -0.00003 0.00000 -0.00208 -0.00208 1.79727 A48 2.07733 -0.00007 0.00000 -0.00080 -0.00080 2.07653 A49 2.09695 -0.00001 0.00000 0.00012 0.00012 2.09707 A50 2.08348 0.00007 0.00000 0.00003 0.00003 2.08351 A51 1.56517 -0.00003 0.00000 0.00145 0.00145 1.56662 A52 1.79600 -0.00001 0.00000 0.00191 0.00191 1.79791 A53 1.97407 -0.00006 0.00000 -0.00302 -0.00302 1.97105 A54 1.58628 -0.00009 0.00000 -0.00322 -0.00322 1.58306 A55 1.87621 0.00002 0.00000 -0.00133 -0.00133 1.87488 A56 0.81337 0.00003 0.00000 -0.00087 -0.00087 0.81250 A57 1.31681 0.00005 0.00000 -0.00132 -0.00132 1.31549 A58 2.29073 0.00002 0.00000 -0.00163 -0.00163 2.28909 A59 1.53475 0.00001 0.00000 -0.00070 -0.00070 1.53405 A60 1.57600 0.00000 0.00000 -0.00054 -0.00054 1.57546 A61 2.19684 0.00003 0.00000 -0.00142 -0.00142 2.19542 A62 2.20961 -0.00005 0.00000 0.00038 0.00038 2.20998 A63 2.08891 0.00004 0.00000 0.00143 0.00142 2.09033 A64 1.88483 -0.00002 0.00000 0.00027 0.00027 1.88510 A65 1.87375 0.00002 0.00000 0.00099 0.00099 1.87474 A66 0.81173 0.00002 0.00000 0.00075 0.00075 0.81249 A67 2.28672 0.00006 0.00000 0.00210 0.00210 2.28882 A68 1.31615 -0.00001 0.00000 -0.00089 -0.00089 1.31525 A69 1.53485 0.00005 0.00000 0.00068 0.00068 1.53554 A70 1.57401 0.00005 0.00000 0.00097 0.00097 1.57498 A71 2.19597 0.00002 0.00000 0.00061 0.00061 2.19658 A72 2.20927 0.00003 0.00000 -0.00009 -0.00009 2.20918 A73 1.88569 -0.00011 0.00000 -0.00119 -0.00119 1.88451 A74 2.09102 0.00004 0.00000 0.00058 0.00058 2.09160 A75 0.91881 -0.00010 0.00000 -0.00014 -0.00014 0.91867 A76 1.88174 -0.00011 0.00000 -0.00021 -0.00021 1.88153 A77 1.88177 -0.00011 0.00000 0.00005 0.00005 1.88182 A78 1.92461 -0.00021 0.00000 -0.00223 -0.00223 1.92239 A79 0.83396 -0.00002 0.00000 -0.00084 -0.00084 0.83312 A80 1.97268 0.00007 0.00000 -0.00018 -0.00018 1.97250 A81 1.79568 0.00000 0.00000 -0.00259 -0.00259 1.79309 A82 1.66802 -0.00003 0.00000 0.00110 0.00109 1.66911 A83 1.86090 0.00013 0.00000 0.00135 0.00135 1.86225 A84 2.28782 0.00002 0.00000 0.00044 0.00044 2.28825 A85 2.13436 -0.00015 0.00000 -0.00183 -0.00184 2.13252 A86 0.83191 0.00001 0.00000 0.00079 0.00079 0.83270 A87 1.79547 0.00000 0.00000 -0.00042 -0.00042 1.79506 A88 1.97165 0.00012 0.00000 0.00022 0.00022 1.97187 A89 1.66799 -0.00002 0.00000 -0.00007 -0.00007 1.66792 A90 2.28889 -0.00002 0.00000 0.00006 0.00006 2.28895 A91 2.13385 -0.00019 0.00000 -0.00178 -0.00178 2.13207 A92 1.86033 0.00021 0.00000 0.00167 0.00167 1.86200 D1 -0.77274 -0.00003 0.00000 -0.00053 -0.00053 -0.77327 D2 1.23279 0.00008 0.00000 0.00184 0.00184 1.23463 D3 -2.98306 0.00008 0.00000 0.00119 0.00119 -2.98188 D4 2.78326 0.00000 0.00000 0.00006 0.00006 2.78332 D5 -1.49439 0.00011 0.00000 0.00243 0.00243 -1.49196 D6 0.57294 0.00010 0.00000 0.00177 0.00178 0.57472 D7 1.04182 -0.00008 0.00000 -0.00249 -0.00249 1.03933 D8 3.04735 0.00004 0.00000 -0.00011 -0.00011 3.04724 D9 -1.16850 0.00003 0.00000 -0.00077 -0.00077 -1.16927 D10 0.93884 -0.00010 0.00000 -0.00311 -0.00311 0.93573 D11 2.94437 0.00001 0.00000 -0.00073 -0.00074 2.94364 D12 -1.27148 0.00000 0.00000 -0.00139 -0.00139 -1.27287 D13 0.63452 -0.00006 0.00000 -0.00232 -0.00232 0.63220 D14 2.64005 0.00005 0.00000 0.00006 0.00006 2.64011 D15 -1.57580 0.00005 0.00000 -0.00060 -0.00060 -1.57640 D16 -0.60960 -0.00007 0.00000 -0.00106 -0.00106 -0.61066 D17 2.77378 0.00002 0.00000 0.00196 0.00196 2.77574 D18 2.96399 -0.00008 0.00000 -0.00089 -0.00089 2.96310 D19 0.06418 0.00001 0.00000 0.00213 0.00213 0.06631 D20 1.05381 -0.00002 0.00000 0.00117 0.00117 1.05498 D21 -1.84600 0.00007 0.00000 0.00420 0.00420 -1.84180 D22 1.09887 -0.00001 0.00000 0.00050 0.00050 1.09937 D23 -0.33795 0.00005 0.00000 0.00124 0.00124 -0.33671 D24 -1.68466 0.00009 0.00000 0.00268 0.00268 -1.68199 D25 0.64974 -0.00007 0.00000 0.00018 0.00018 0.64992 D26 1.70886 0.00009 0.00000 0.00224 0.00224 1.71110 D27 0.36214 0.00013 0.00000 0.00367 0.00367 0.36582 D28 2.69654 -0.00003 0.00000 0.00118 0.00118 2.69772 D29 -2.38882 -0.00001 0.00000 0.00014 0.00014 -2.38868 D30 2.54765 0.00003 0.00000 0.00158 0.00158 2.54923 D31 -1.40114 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D104 2.97077 -0.00001 0.00000 -0.00038 -0.00038 2.97039 D105 2.33232 -0.00010 0.00000 -0.00132 -0.00132 2.33100 D106 -0.49043 0.00001 0.00000 -0.00058 -0.00058 -0.49101 D107 -0.08428 -0.00002 0.00000 -0.00047 -0.00047 -0.08475 D108 -0.00035 0.00000 0.00000 0.00146 0.00146 0.00111 D109 2.90135 -0.00010 0.00000 -0.00153 -0.00153 2.89983 D110 0.86695 -0.00003 0.00000 0.00112 0.00112 0.86807 D111 1.18284 -0.00001 0.00000 0.00114 0.00114 1.18398 D112 -2.90220 0.00011 0.00000 0.00355 0.00355 -2.89865 D113 -0.00050 0.00001 0.00000 0.00056 0.00057 0.00007 D114 -2.03490 0.00009 0.00000 0.00321 0.00321 -2.03169 D115 -1.71901 0.00010 0.00000 0.00323 0.00323 -1.71578 D116 -0.86681 0.00003 0.00000 -0.00044 -0.00044 -0.86725 D117 2.03490 -0.00007 0.00000 -0.00343 -0.00343 2.03147 D118 0.00050 0.00000 0.00000 -0.00079 -0.00079 -0.00028 D119 0.31639 0.00002 0.00000 -0.00077 -0.00077 0.31562 D120 -1.18277 0.00001 0.00000 -0.00043 -0.00043 -1.18320 D121 1.71894 -0.00009 0.00000 -0.00342 -0.00342 1.71552 D122 -0.31546 -0.00001 0.00000 -0.00078 -0.00077 -0.31624 D123 0.00043 0.00000 0.00000 -0.00076 -0.00076 -0.00033 D124 -1.45666 0.00005 0.00000 -0.00075 -0.00075 -1.45741 D125 2.13018 0.00006 0.00000 0.00027 0.00027 2.13045 D126 -2.18706 0.00004 0.00000 -0.00025 -0.00024 -2.18730 D127 2.69536 -0.00001 0.00000 0.00054 0.00054 2.69589 D128 -0.00099 -0.00001 0.00000 0.00156 0.00156 0.00057 D129 1.96496 -0.00002 0.00000 0.00105 0.00104 1.96600 D130 1.06848 -0.00008 0.00000 0.00055 0.00054 1.06902 D131 -2.69529 -0.00003 0.00000 0.00011 0.00012 -2.69518 D132 -0.00099 -0.00001 0.00000 0.00156 0.00156 0.00057 D133 -1.96621 0.00008 0.00000 0.00212 0.00212 -1.96410 D134 1.45743 -0.00007 0.00000 0.00014 0.00015 1.45757 D135 -2.13146 -0.00005 0.00000 0.00159 0.00159 -2.12987 D136 2.18650 0.00004 0.00000 0.00215 0.00215 2.18865 D137 -1.06933 0.00006 0.00000 0.00097 0.00097 -1.06836 D138 -0.00010 -0.00001 0.00000 -0.00051 -0.00051 -0.00060 D139 -0.00875 -0.00002 0.00000 -0.00102 -0.00102 -0.00978 D140 -0.43768 -0.00004 0.00000 -0.00081 -0.00081 -0.43849 D141 -1.81144 -0.00010 0.00000 -0.00150 -0.00150 -1.81294 D142 1.79747 -0.00003 0.00000 -0.00006 -0.00006 1.79741 D143 0.00881 0.00000 0.00000 -0.00044 -0.00044 0.00837 D144 0.00016 -0.00001 0.00000 -0.00096 -0.00096 -0.00080 D145 -0.42877 -0.00002 0.00000 -0.00075 -0.00075 -0.42952 D146 -1.80253 -0.00009 0.00000 -0.00143 -0.00143 -1.80396 D147 1.80638 -0.00001 0.00000 0.00001 0.00001 1.80639 D148 0.43809 0.00003 0.00000 -0.00049 -0.00049 0.43760 D149 0.42944 0.00002 0.00000 -0.00101 -0.00101 0.42843 D150 0.00051 0.00000 0.00000 -0.00080 -0.00080 -0.00029 D151 -1.37325 -0.00006 0.00000 -0.00148 -0.00148 -1.37474 D152 2.23566 0.00002 0.00000 -0.00004 -0.00004 2.23562 D153 1.81685 0.00005 0.00000 -0.00380 -0.00380 1.81304 D154 1.80819 0.00004 0.00000 -0.00432 -0.00432 1.80387 D155 1.37926 0.00003 0.00000 -0.00411 -0.00411 1.37516 D156 0.00550 -0.00004 0.00000 -0.00479 -0.00479 0.00071 D157 -2.66877 0.00004 0.00000 -0.00335 -0.00335 -2.67212 D158 -1.79860 0.00000 0.00000 0.00119 0.00120 -1.79741 D159 -1.80726 -0.00001 0.00000 0.00068 0.00068 -1.80658 D160 -2.23619 -0.00003 0.00000 0.00089 0.00089 -2.23530 D161 2.67324 -0.00009 0.00000 0.00020 0.00020 2.67344 D162 -0.00104 -0.00001 0.00000 0.00165 0.00165 0.00061 D163 -0.76678 0.00002 0.00000 0.00093 0.00093 -0.76585 D164 -2.24782 0.00000 0.00000 0.00122 0.00122 -2.24660 D165 0.87779 -0.00006 0.00000 -0.00268 -0.00268 0.87512 D166 -0.26033 0.00004 0.00000 0.00017 0.00017 -0.26016 D167 -1.74136 0.00002 0.00000 0.00046 0.00046 -1.74090 D168 1.38425 -0.00004 0.00000 -0.00343 -0.00343 1.38081 D169 -2.02242 -0.00003 0.00000 0.00323 0.00323 -2.01919 D170 2.77973 -0.00005 0.00000 0.00352 0.00352 2.78325 D171 -0.37785 -0.00011 0.00000 -0.00037 -0.00037 -0.37822 D172 1.55447 0.00004 0.00000 -0.00105 -0.00106 1.55341 D173 0.07344 0.00002 0.00000 -0.00077 -0.00077 0.07267 D174 -3.08414 -0.00004 0.00000 -0.00466 -0.00466 -3.08880 D175 0.76317 0.00004 0.00000 0.00116 0.00116 0.76433 D176 -0.87941 0.00009 0.00000 0.00328 0.00328 -0.87613 D177 2.24550 0.00006 0.00000 0.00029 0.00029 2.24579 D178 0.25839 -0.00004 0.00000 -0.00046 -0.00046 0.25794 D179 -1.38418 0.00002 0.00000 0.00166 0.00166 -1.38252 D180 1.74072 -0.00002 0.00000 -0.00133 -0.00133 1.73939 D181 -1.55401 -0.00002 0.00000 -0.00109 -0.00109 -1.55510 D182 3.08660 0.00003 0.00000 0.00102 0.00102 3.08762 D183 -0.07168 0.00000 0.00000 -0.00197 -0.00197 -0.07365 D184 2.01762 0.00005 0.00000 0.00040 0.00040 2.01802 D185 0.37504 0.00010 0.00000 0.00252 0.00252 0.37756 D186 -2.78324 0.00007 0.00000 -0.00047 -0.00047 -2.78371 D187 0.11994 -0.00006 0.00000 -0.00251 -0.00251 0.11744 D188 1.08788 -0.00004 0.00000 -0.00016 -0.00016 1.08772 D189 -2.03946 0.00001 0.00000 0.00329 0.00328 -2.03617 D190 -1.08916 -0.00003 0.00000 -0.00267 -0.00267 -1.09183 D191 -0.12122 -0.00001 0.00000 -0.00033 -0.00033 -0.12155 D192 3.03462 0.00005 0.00000 0.00312 0.00312 3.03774 D193 -0.12018 0.00007 0.00000 0.00044 0.00043 -0.11974 D194 2.03736 0.00002 0.00000 -0.00161 -0.00161 2.03575 D195 -1.08937 0.00005 0.00000 0.00103 0.00103 -1.08834 D196 1.08976 0.00003 0.00000 0.00073 0.00073 1.09049 D197 -3.03588 -0.00003 0.00000 -0.00132 -0.00132 -3.03719 D198 0.12057 0.00000 0.00000 0.00133 0.00133 0.12190 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.006816 0.001800 NO RMS Displacement 0.001157 0.001200 YES Predicted change in Energy=-9.071317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005770 0.031529 -0.007481 2 6 0 0.006775 0.032861 2.718067 3 6 0 1.408140 -0.004412 0.575978 4 1 0 1.981458 -0.826114 0.175118 5 1 0 1.896926 0.901095 0.232267 6 6 0 1.408684 -0.004880 2.134206 7 1 0 1.982150 -0.827285 2.533524 8 1 0 1.899049 0.899869 2.477755 9 1 0 -0.065399 -0.121363 3.778493 10 1 0 -0.065151 -0.120047 -1.068399 11 8 0 0.875569 -3.041301 -0.882531 12 6 0 -0.985713 0.704715 2.053736 13 1 0 -1.863128 1.028342 2.580103 14 6 0 -0.986033 0.704725 0.656629 15 1 0 -1.863523 1.028364 0.130411 16 6 0 -0.693696 -2.006653 2.040904 17 1 0 -1.543806 -1.931663 2.674796 18 6 0 -0.693240 -2.006546 0.667922 19 1 0 -1.543337 -1.930812 0.034191 20 8 0 1.226962 -3.088103 1.355796 21 6 0 0.501893 -2.751246 2.499145 22 6 0 0.502761 -2.752146 0.211063 23 8 0 0.873523 -3.038753 3.593718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725548 0.000000 3 C 1.519328 2.560031 0.000000 4 H 2.161535 3.332237 1.079155 0.000000 5 H 2.095255 3.241251 1.084893 1.730220 0.000000 6 C 2.560530 1.519102 1.558228 2.200118 2.162531 7 H 3.331718 2.162410 2.199681 2.358407 2.879297 8 H 3.242671 2.095270 2.162284 2.878879 2.245490 9 H 3.789728 1.074010 3.527194 4.203643 4.179936 10 H 1.074036 3.790235 2.210867 2.496692 2.565971 11 O 3.311276 4.813479 3.410802 2.692335 4.222373 12 C 2.384289 1.370312 2.901235 3.831024 3.415541 13 H 3.343951 2.122865 3.972946 4.899368 4.434696 14 C 1.370368 2.384659 2.498289 3.373622 2.920633 15 H 2.122958 3.344399 3.459615 4.269070 3.763980 16 C 2.973099 2.260271 3.251567 3.468613 4.293889 17 H 3.667412 2.503103 4.102842 4.460730 5.082234 18 C 2.257993 2.975280 2.903926 2.964841 3.918307 19 H 2.500450 3.669066 3.565917 3.696538 4.460307 20 O 3.616896 3.617327 3.185920 2.660801 4.198199 21 C 3.777982 2.836251 3.473464 3.361005 4.519342 22 C 2.836126 3.779859 2.915976 2.428464 3.910284 23 O 4.811263 3.309505 4.312747 4.220204 5.279120 6 7 8 9 10 6 C 0.000000 7 H 1.079198 0.000000 8 H 1.084921 1.730051 0.000000 9 H 2.211373 2.498146 2.567858 0.000000 10 H 3.527341 4.203032 4.180134 4.846892 0.000000 11 O 4.313324 4.218509 5.279380 5.580018 3.074609 12 C 2.498628 3.374231 2.922282 2.122303 3.357885 13 H 3.459932 4.269858 3.765762 2.447405 4.226475 14 C 2.901973 3.831436 3.417350 3.357979 2.122262 15 H 3.973679 4.899754 4.436607 4.226538 2.447475 16 C 2.904445 2.965423 3.919316 2.639752 3.690815 17 H 3.566781 3.697563 4.462023 2.584766 4.413601 18 C 3.251882 3.468261 4.294497 3.691036 2.639732 19 H 4.102890 4.460212 5.082694 4.413411 2.584493 20 O 3.185154 2.658693 4.196952 4.042425 4.044210 21 C 2.915130 2.427749 3.909366 2.979066 4.469018 22 C 3.473708 3.359688 4.519372 4.468823 2.981190 23 O 3.408953 2.691403 4.220168 3.070322 5.579900 11 12 13 14 15 11 O 0.000000 12 C 5.110643 0.000000 13 H 6.004356 1.073152 0.000000 14 C 4.457274 1.397107 2.138639 0.000000 15 H 5.009076 2.138803 2.449693 1.073142 0.000000 16 C 3.475566 2.727079 3.296893 3.058309 3.772241 17 H 4.442887 2.765442 2.978685 3.366697 3.916359 18 C 2.436347 3.058914 3.773012 2.727058 3.296840 19 H 2.815079 3.366825 3.916699 2.764791 2.978002 20 O 2.266226 4.446180 5.290813 4.446541 5.291310 21 C 3.414601 3.788804 4.459279 4.189574 5.048915 22 C 1.191027 4.190571 5.049938 3.790118 4.460724 23 O 4.476250 4.454420 5.005790 5.108627 6.002279 16 17 18 19 20 16 C 0.000000 17 H 1.063076 0.000000 18 C 1.372981 2.180965 0.000000 19 H 2.180490 2.640605 1.063022 0.000000 20 O 2.308209 3.279370 2.308704 3.280323 0.000000 21 C 1.481161 2.210759 2.310043 3.306369 1.395150 22 C 2.309888 3.306298 1.481573 2.211875 1.395618 23 O 2.435700 2.813103 3.475698 4.442857 2.266197 21 22 23 21 C 0.000000 22 C 2.288082 0.000000 23 O 1.191158 3.414961 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371201 -1.363468 0.106211 2 6 0 1.373827 1.362079 0.107656 3 6 0 0.940046 -0.779802 1.441051 4 1 0 -0.010592 -1.180105 1.758259 5 1 0 1.669916 -1.123979 2.166189 6 6 0 0.940377 0.778426 1.441500 7 1 0 -0.010498 1.178302 1.758682 8 1 0 1.669484 1.121510 2.167965 9 1 0 1.246982 2.422585 -0.005187 10 1 0 1.245269 -2.424307 -0.004763 11 8 0 -1.822684 -2.236603 0.070420 12 6 0 2.298784 0.697223 -0.654037 13 1 0 2.857896 1.223284 -1.403909 14 6 0 2.298047 -0.699885 -0.654395 15 1 0 2.856560 -1.226408 -1.404375 16 6 0 -0.384332 0.686017 -1.141600 17 1 0 -0.071350 1.319752 -1.935673 18 6 0 -0.385181 -0.686964 -1.141186 19 1 0 -0.072249 -1.320852 -1.935084 20 8 0 -1.965715 0.001798 0.394272 21 6 0 -1.436677 1.144853 -0.205717 22 6 0 -1.439157 -1.143228 -0.205228 23 8 0 -1.816979 2.239644 0.069352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2030683 0.9005680 0.6864915 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3295804218 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=46074651. DSYEVD returned Info= 275 IAlg= 4 N= 137 NDim= 137 NE2= 6370507 trying DSYEV. SCF Done: E(RHF) = -605.603580424 A.U. after 17 cycles Convg = 0.4346D-08 -V/T = 2.0019 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 0.000263992 0.000139519 0.000001654 2 6 0.000024106 -0.000369379 -0.000103740 3 6 0.000064481 0.000237958 -0.000416186 4 1 -0.000215581 -0.000114613 0.000194714 5 1 -0.000056344 -0.000016317 -0.000006791 6 6 0.000244248 0.000373656 0.000252271 7 1 -0.000377271 -0.000105775 -0.000087758 8 1 -0.000073646 -0.000008877 0.000026310 9 1 -0.000009805 -0.000090652 -0.000026595 10 1 -0.000114813 -0.000259707 0.000051490 11 8 -0.000054273 0.000116670 -0.000311050 12 6 0.000202046 0.000367970 0.000015410 13 1 0.000005462 -0.000216028 0.000112075 14 6 0.000199442 0.000189809 0.000022259 15 1 -0.000001927 -0.000189329 -0.000083938 16 6 0.000097942 0.000303220 0.000470090 17 1 -0.000160877 -0.000246638 0.000042824 18 6 0.000182951 0.000379946 -0.000308773 19 1 -0.000137812 -0.000405870 -0.000148331 20 8 -0.000375972 -0.000009064 -0.000171612 21 6 0.000135101 -0.000096015 0.000402114 22 6 0.000178898 -0.000061274 -0.000122200 23 8 -0.000020349 0.000080790 0.000195762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470090 RMS 0.000205320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000403784 RMS 0.000055703 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 --- -0.02609 0.00269 0.00765 0.01420 0.01737 Eigenvalues --- 0.01765 0.02143 0.02150 0.02477 0.02722 Eigenvalues --- 0.03002 0.03013 0.03051 0.03118 0.03203 Eigenvalues --- 0.03305 0.03431 0.03612 0.03648 0.03859 Eigenvalues --- 0.04014 0.04147 0.04457 0.04953 0.05276 Eigenvalues --- 0.05461 0.06020 0.06730 0.06817 0.07477 Eigenvalues --- 0.07524 0.07849 0.07993 0.08466 0.09140 Eigenvalues --- 0.09596 0.11252 0.13193 0.13207 0.13539 Eigenvalues --- 0.14952 0.17228 0.17340 0.20022 0.25067 Eigenvalues --- 0.25261 0.27417 0.28410 0.28650 0.29359 Eigenvalues --- 0.30083 0.30567 0.30752 0.33575 0.35448 Eigenvalues --- 0.35449 0.36464 0.36864 0.36865 0.37711 Eigenvalues --- 0.45844 0.90248 0.90268 Eigenvectors required to have negative eigenvalues: R4 R10 R25 R24 R5 1 0.34802 0.33423 0.23075 0.22648 0.19070 R11 R6 R12 D157 R32 1 0.17750 0.17023 0.16401 -0.13675 0.13504 RFO step: Lambda0=4.069909703D-07 Lambda=-1.33487924D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140531 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87111 -0.00018 0.00000 -0.00057 -0.00058 2.87054 R2 2.02963 0.00001 0.00000 -0.00007 -0.00006 2.02957 R3 2.58962 -0.00003 0.00000 -0.00002 -0.00002 2.58960 R4 4.26699 0.00001 0.00000 -0.00825 -0.00825 4.25874 R5 4.72517 0.00009 0.00000 -0.00464 -0.00464 4.72053 R6 5.35950 -0.00007 0.00000 -0.00701 -0.00701 5.35249 R7 2.87069 -0.00013 0.00000 -0.00107 -0.00107 2.86961 R8 2.02958 0.00003 0.00000 0.00000 0.00000 2.02958 R9 2.58952 -0.00006 0.00000 -0.00092 -0.00092 2.58860 R10 4.27129 -0.00006 0.00000 0.01012 0.01012 4.28141 R11 4.73018 0.00004 0.00000 0.00660 0.00660 4.73678 R12 5.35974 -0.00007 0.00000 0.00440 0.00439 5.36413 R13 2.03931 -0.00005 0.00000 -0.00027 -0.00027 2.03904 R14 2.05015 -0.00004 0.00000 -0.00032 -0.00032 2.04983 R15 2.94462 0.00024 0.00000 0.00184 0.00184 2.94646 R16 5.08778 0.00004 0.00000 -0.00612 -0.00611 5.08166 R17 5.02819 0.00005 0.00000 -0.00443 -0.00443 5.02375 R18 4.58913 -0.00005 0.00000 -0.00612 -0.00612 4.58301 R19 2.03939 -0.00005 0.00000 -0.00005 -0.00005 2.03934 R20 2.05020 -0.00003 0.00000 -0.00013 -0.00013 2.05007 R21 5.02420 0.00006 0.00000 0.00124 0.00124 5.02544 R22 4.58778 -0.00005 0.00000 -0.00151 -0.00151 4.58627 R23 5.08601 0.00005 0.00000 -0.00641 -0.00641 5.07961 R24 4.98841 -0.00009 0.00000 0.00509 0.00509 4.99350 R25 4.98837 -0.00008 0.00000 -0.01415 -0.01415 4.97422 R26 2.25071 0.00016 0.00000 0.00023 0.00023 2.25094 R27 2.02796 -0.00001 0.00000 -0.00003 -0.00003 2.02793 R28 2.64015 0.00020 0.00000 0.00095 0.00095 2.64110 R29 5.15343 -0.00003 0.00000 0.00322 0.00322 5.15665 R30 5.22593 0.00009 0.00000 -0.00016 -0.00016 5.22577 R31 2.02795 -0.00001 0.00000 -0.00004 -0.00004 2.02790 R32 5.15339 -0.00004 0.00000 -0.00473 -0.00473 5.14866 R33 5.22470 0.00011 0.00000 -0.00047 -0.00047 5.22422 R34 2.00892 0.00006 0.00000 0.00021 0.00021 2.00913 R35 2.59456 0.00040 0.00000 0.00113 0.00113 2.59569 R36 2.79899 -0.00007 0.00000 -0.00112 -0.00112 2.79787 R37 2.00882 0.00006 0.00000 0.00031 0.00031 2.00913 R38 2.79977 -0.00006 0.00000 0.00031 0.00031 2.80007 R39 2.63645 0.00022 0.00000 0.00111 0.00111 2.63756 R40 2.63734 0.00009 0.00000 -0.00008 -0.00008 2.63725 R41 2.25096 0.00007 0.00000 0.00024 0.00024 2.25120 A1 2.02300 0.00003 0.00000 0.00121 0.00121 2.02420 A2 2.08696 -0.00006 0.00000 -0.00055 -0.00055 2.08642 A3 1.72088 0.00003 0.00000 0.00183 0.00183 1.72271 A4 2.14942 0.00003 0.00000 0.00216 0.00216 2.15159 A5 1.35456 0.00005 0.00000 0.00109 0.00109 1.35565 A6 2.09467 0.00004 0.00000 -0.00033 -0.00033 2.09435 A7 1.43518 -0.00007 0.00000 -0.00474 -0.00474 1.43044 A8 1.51994 -0.00006 0.00000 -0.00326 -0.00326 1.51668 A9 2.17931 -0.00002 0.00000 0.00196 0.00196 2.18127 A10 0.84598 -0.00002 0.00000 0.00077 0.00077 0.84674 A11 2.02410 0.00002 0.00000 0.00145 0.00145 2.02554 A12 2.08777 -0.00007 0.00000 0.00064 0.00064 2.08841 A13 1.71978 0.00004 0.00000 -0.00112 -0.00112 1.71865 A14 2.14782 0.00005 0.00000 -0.00159 -0.00160 2.14622 A15 1.35395 0.00007 0.00000 -0.00032 -0.00032 1.35362 A16 2.09486 0.00004 0.00000 0.00034 0.00033 2.09519 A17 1.43310 -0.00003 0.00000 -0.00177 -0.00176 1.43134 A18 1.51776 -0.00004 0.00000 -0.00194 -0.00194 1.51582 A19 2.17766 0.00002 0.00000 -0.00286 -0.00286 2.17480 A20 0.84517 0.00000 0.00000 -0.00095 -0.00095 0.84422 A21 1.94522 -0.00006 0.00000 -0.00031 -0.00032 1.94490 A22 1.84881 0.00001 0.00000 -0.00007 -0.00007 1.84874 A23 1.96530 0.00001 0.00000 -0.00012 -0.00012 1.96518 A24 1.85302 0.00003 0.00000 0.00160 0.00161 1.85462 A25 1.95093 0.00001 0.00000 -0.00145 -0.00145 1.94948 A26 1.89326 0.00000 0.00000 0.00058 0.00058 1.89384 A27 2.15818 0.00004 0.00000 0.00075 0.00074 2.15893 A28 1.90904 0.00002 0.00000 0.00207 0.00207 1.91111 A29 1.84929 0.00006 0.00000 0.00162 0.00162 1.85091 A30 0.87420 0.00008 0.00000 0.00148 0.00148 0.87568 A31 1.96494 0.00004 0.00000 0.00011 0.00011 1.96505 A32 1.94669 -0.00010 0.00000 -0.00198 -0.00198 1.94471 A33 1.84906 0.00000 0.00000 0.00053 0.00053 1.84960 A34 1.95027 0.00001 0.00000 0.00020 0.00019 1.95046 A35 1.89290 0.00000 0.00000 0.00043 0.00043 1.89333 A36 1.85267 0.00005 0.00000 0.00087 0.00087 1.85354 A37 1.91046 0.00002 0.00000 0.00115 0.00115 1.91161 A38 1.84905 0.00009 0.00000 0.00246 0.00245 1.85151 A39 2.15680 0.00008 0.00000 0.00278 0.00278 2.15958 A40 0.87471 0.00008 0.00000 0.00105 0.00105 0.87576 A41 2.09698 -0.00007 0.00000 -0.00134 -0.00134 2.09565 A42 2.07713 0.00000 0.00000 0.00016 0.00016 2.07728 A43 2.08323 0.00005 0.00000 0.00047 0.00046 2.08369 A44 1.97109 -0.00007 0.00000 -0.00352 -0.00352 1.96757 A45 1.58314 -0.00008 0.00000 -0.00345 -0.00345 1.57969 A46 1.56612 0.00002 0.00000 -0.00210 -0.00210 1.56402 A47 1.79727 0.00002 0.00000 -0.00228 -0.00228 1.79499 A48 2.07653 0.00004 0.00000 0.00015 0.00015 2.07668 A49 2.09707 -0.00007 0.00000 -0.00085 -0.00086 2.09621 A50 2.08351 0.00002 0.00000 -0.00019 -0.00019 2.08332 A51 1.56662 0.00002 0.00000 0.00213 0.00213 1.56876 A52 1.79791 0.00003 0.00000 0.00266 0.00266 1.80058 A53 1.97105 -0.00006 0.00000 -0.00424 -0.00424 1.96682 A54 1.58306 -0.00007 0.00000 -0.00441 -0.00440 1.57866 A55 1.87488 -0.00003 0.00000 -0.00171 -0.00171 1.87317 A56 0.81250 0.00001 0.00000 -0.00079 -0.00079 0.81171 A57 1.31549 0.00003 0.00000 -0.00107 -0.00107 1.31442 A58 2.28909 -0.00001 0.00000 -0.00200 -0.00200 2.28710 A59 1.53405 -0.00001 0.00000 -0.00143 -0.00143 1.53262 A60 1.57546 -0.00002 0.00000 -0.00093 -0.00093 1.57453 A61 2.19542 0.00000 0.00000 -0.00197 -0.00197 2.19345 A62 2.20998 0.00001 0.00000 0.00081 0.00081 2.21079 A63 2.09033 -0.00003 0.00000 0.00061 0.00060 2.09093 A64 1.88510 0.00001 0.00000 0.00081 0.00081 1.88591 A65 1.87474 -0.00001 0.00000 0.00158 0.00158 1.87633 A66 0.81249 0.00002 0.00000 0.00144 0.00144 0.81392 A67 2.28882 0.00001 0.00000 0.00305 0.00305 2.29187 A68 1.31525 0.00001 0.00000 -0.00027 -0.00027 1.31499 A69 1.53554 -0.00003 0.00000 -0.00029 -0.00029 1.53525 A70 1.57498 -0.00002 0.00000 0.00089 0.00089 1.57587 A71 2.19658 -0.00002 0.00000 0.00039 0.00039 2.19697 A72 2.20918 0.00003 0.00000 0.00000 0.00000 2.20918 A73 1.88451 0.00003 0.00000 0.00022 0.00022 1.88472 A74 2.09160 -0.00008 0.00000 -0.00178 -0.00179 2.08981 A75 0.91867 0.00004 0.00000 0.00017 0.00017 0.91884 A76 1.88153 0.00004 0.00000 -0.00028 -0.00028 1.88125 A77 1.88182 0.00002 0.00000 -0.00030 -0.00030 1.88152 A78 1.92239 0.00015 0.00000 0.00184 0.00184 1.92423 A79 0.83312 -0.00005 0.00000 -0.00128 -0.00128 0.83183 A80 1.97250 -0.00008 0.00000 -0.00025 -0.00025 1.97225 A81 1.79309 -0.00003 0.00000 -0.00284 -0.00284 1.79025 A82 1.66911 -0.00006 0.00000 0.00084 0.00084 1.66995 A83 1.86225 -0.00011 0.00000 -0.00127 -0.00127 1.86097 A84 2.28825 -0.00003 0.00000 0.00009 0.00009 2.28834 A85 2.13252 0.00014 0.00000 0.00115 0.00115 2.13367 A86 0.83270 -0.00005 0.00000 0.00095 0.00095 0.83365 A87 1.79506 -0.00008 0.00000 -0.00081 -0.00081 1.79425 A88 1.97187 -0.00005 0.00000 0.00029 0.00029 1.97216 A89 1.66792 -0.00003 0.00000 -0.00016 -0.00016 1.66776 A90 2.28895 -0.00007 0.00000 -0.00055 -0.00055 2.28840 A91 2.13207 0.00016 0.00000 0.00186 0.00186 2.13393 A92 1.86200 -0.00009 0.00000 -0.00132 -0.00132 1.86068 D1 -0.77327 0.00002 0.00000 -0.00021 -0.00021 -0.77348 D2 1.23463 0.00004 0.00000 0.00150 0.00150 1.23613 D3 -2.98188 0.00005 0.00000 0.00209 0.00209 -2.97978 D4 2.78332 -0.00003 0.00000 -0.00098 -0.00098 2.78235 D5 -1.49196 -0.00001 0.00000 0.00073 0.00073 -1.49123 D6 0.57472 0.00000 0.00000 0.00133 0.00133 0.57605 D7 1.03933 -0.00002 0.00000 -0.00327 -0.00327 1.03606 D8 3.04724 0.00000 0.00000 -0.00157 -0.00157 3.04567 D9 -1.16927 0.00001 0.00000 -0.00097 -0.00097 -1.17024 D10 0.93573 -0.00003 0.00000 -0.00437 -0.00437 0.93136 D11 2.94364 -0.00002 0.00000 -0.00266 -0.00266 2.94097 D12 -1.27287 0.00000 0.00000 -0.00207 -0.00207 -1.27494 D13 0.63220 -0.00003 0.00000 -0.00376 -0.00376 0.62844 D14 2.64011 -0.00001 0.00000 -0.00206 -0.00205 2.63805 D15 -1.57640 0.00000 0.00000 -0.00146 -0.00146 -1.57786 D16 -0.61066 -0.00001 0.00000 -0.00107 -0.00107 -0.61173 D17 2.77574 0.00002 0.00000 0.00309 0.00309 2.77883 D18 2.96310 -0.00006 0.00000 -0.00223 -0.00223 2.96087 D19 0.06631 -0.00003 0.00000 0.00193 0.00193 0.06824 D20 1.05498 0.00001 0.00000 0.00126 0.00126 1.05625 D21 -1.84180 0.00004 0.00000 0.00542 0.00542 -1.83638 D22 1.09937 -0.00002 0.00000 0.00065 0.00065 1.10002 D23 -0.33671 0.00000 0.00000 0.00164 0.00164 -0.33507 D24 -1.68199 -0.00007 0.00000 0.00092 0.00093 -1.68106 D25 0.64992 0.00004 0.00000 0.00290 0.00290 0.65282 D26 1.71110 0.00003 0.00000 0.00360 0.00359 1.71469 D27 0.36582 -0.00003 0.00000 0.00288 0.00288 0.36870 D28 2.69772 0.00008 0.00000 0.00486 0.00486 2.70258 D29 -2.38868 0.00003 0.00000 0.00135 0.00134 -2.38733 D30 2.54923 -0.00003 0.00000 0.00063 0.00063 2.54986 D31 -1.40205 0.00008 0.00000 0.00261 0.00261 -1.39944 D32 -3.13748 -0.00001 0.00000 0.00021 0.00021 -3.13727 D33 1.80043 -0.00008 0.00000 -0.00051 -0.00051 1.79993 D34 -2.15085 0.00004 0.00000 0.00147 0.00147 -2.14938 D35 2.97951 -0.00001 0.00000 -0.00417 -0.00418 2.97534 D36 0.77090 0.00002 0.00000 -0.00292 -0.00292 0.76797 D37 -1.23747 0.00001 0.00000 -0.00326 -0.00326 -1.24074 D38 -0.57175 -0.00004 0.00000 0.00209 0.00209 -0.56966 D39 -2.78037 -0.00001 0.00000 0.00334 0.00334 -2.77702 D40 1.49445 -0.00002 0.00000 0.00300 0.00300 1.49745 D41 1.16978 0.00000 0.00000 -0.00119 -0.00119 1.16859 D42 -1.03884 0.00003 0.00000 0.00006 0.00006 -1.03877 D43 -3.04721 0.00002 0.00000 -0.00028 -0.00027 -3.04748 D44 1.27339 -0.00002 0.00000 -0.00196 -0.00195 1.27144 D45 -0.93522 0.00001 0.00000 -0.00071 -0.00070 -0.93592 D46 -2.94359 0.00000 0.00000 -0.00104 -0.00104 -2.94463 D47 1.57722 0.00001 0.00000 -0.00132 -0.00132 1.57590 D48 -0.63140 0.00004 0.00000 -0.00007 -0.00007 -0.63146 D49 -2.63977 0.00003 0.00000 -0.00041 -0.00040 -2.64017 D50 -2.77698 -0.00001 0.00000 -0.00501 -0.00501 -2.78199 D51 0.60839 0.00004 0.00000 -0.00178 -0.00178 0.60661 D52 -0.06178 -0.00004 0.00000 0.00178 0.00178 -0.06000 D53 -2.95960 0.00000 0.00000 0.00501 0.00501 -2.95459 D54 1.84185 -0.00005 0.00000 -0.00323 -0.00322 1.83862 D55 -1.05597 -0.00001 0.00000 0.00001 0.00001 -1.05596 D56 -1.09869 0.00005 0.00000 0.00090 0.00090 -1.09779 D57 0.33610 0.00001 0.00000 0.00082 0.00082 0.33692 D58 -0.64831 -0.00005 0.00000 0.00040 0.00040 -0.64792 D59 1.68304 0.00005 0.00000 -0.00056 -0.00055 1.68249 D60 -1.71355 -0.00001 0.00000 -0.00128 -0.00128 -1.71483 D61 -2.69797 -0.00007 0.00000 -0.00170 -0.00170 -2.69967 D62 -0.36661 0.00003 0.00000 -0.00266 -0.00265 -0.36926 D63 2.38846 -0.00003 0.00000 0.00106 0.00106 2.38952 D64 1.40404 -0.00009 0.00000 0.00064 0.00064 1.40468 D65 -2.54778 0.00001 0.00000 -0.00032 -0.00032 -2.54810 D66 3.13592 -0.00001 0.00000 -0.00058 -0.00058 3.13534 D67 2.15150 -0.00007 0.00000 -0.00100 -0.00100 2.15050 D68 -1.80033 0.00004 0.00000 -0.00195 -0.00195 -1.80228 D69 -0.40117 0.00009 0.00000 0.00638 0.00638 -0.39478 D70 -1.34966 -0.00002 0.00000 0.00346 0.00346 -1.34620 D71 -0.77688 0.00001 0.00000 0.00433 0.00433 -0.77255 D72 -2.40647 0.00009 0.00000 0.00571 0.00571 -2.40076 D73 2.92823 -0.00002 0.00000 0.00278 0.00278 2.93101 D74 -2.78219 0.00001 0.00000 0.00366 0.00366 -2.77853 D75 1.81528 0.00006 0.00000 0.00482 0.00482 1.82011 D76 0.86679 -0.00004 0.00000 0.00190 0.00190 0.86869 D77 1.43957 -0.00001 0.00000 0.00277 0.00277 1.44234 D78 -0.00153 0.00001 0.00000 -0.00192 -0.00192 -0.00346 D79 2.20517 -0.00008 0.00000 -0.00435 -0.00435 2.20082 D80 -2.04182 -0.00001 0.00000 -0.00292 -0.00292 -2.04474 D81 -2.20707 0.00008 0.00000 -0.00023 -0.00022 -2.20730 D82 -0.00037 -0.00001 0.00000 -0.00265 -0.00265 -0.00302 D83 2.03583 0.00005 0.00000 -0.00122 -0.00122 2.03461 D84 2.03888 0.00003 0.00000 -0.00171 -0.00171 2.03718 D85 -2.03760 -0.00006 0.00000 -0.00413 -0.00413 -2.04174 D86 -0.00140 0.00001 0.00000 -0.00270 -0.00270 -0.00410 D87 -0.91071 0.00005 0.00000 -0.00070 -0.00070 -0.91141 D88 -0.26917 -0.00005 0.00000 -0.00202 -0.00202 -0.27119 D89 -2.97268 0.00001 0.00000 -0.00003 -0.00003 -2.97271 D90 -2.33114 -0.00009 0.00000 -0.00135 -0.00135 -2.33249 D91 0.49214 0.00000 0.00000 -0.00217 -0.00217 0.48997 D92 0.08778 -0.00003 0.00000 -0.00264 -0.00264 0.08514 D93 1.34885 0.00005 0.00000 0.00250 0.00250 1.35135 D94 0.77594 -0.00001 0.00000 0.00184 0.00184 0.77777 D95 0.39888 -0.00006 0.00000 0.00070 0.00070 0.39958 D96 -0.86776 0.00007 0.00000 0.00378 0.00378 -0.86399 D97 -1.44068 0.00000 0.00000 0.00311 0.00311 -1.43757 D98 -1.81773 -0.00004 0.00000 0.00197 0.00197 -1.81576 D99 -2.92819 0.00003 0.00000 0.00263 0.00263 -2.92555 D100 2.78208 -0.00004 0.00000 0.00197 0.00197 2.78405 D101 2.40503 -0.00008 0.00000 0.00083 0.00083 2.40586 D102 0.91132 -0.00006 0.00000 -0.00200 -0.00200 0.90932 D103 0.27194 -0.00001 0.00000 -0.00100 -0.00100 0.27093 D104 2.97039 0.00003 0.00000 0.00071 0.00071 2.97110 D105 2.33100 0.00008 0.00000 0.00171 0.00171 2.33271 D106 -0.49101 -0.00002 0.00000 -0.00140 -0.00141 -0.49241 D107 -0.08475 0.00000 0.00000 -0.00045 -0.00046 -0.08521 D108 0.00111 -0.00002 0.00000 0.00136 0.00136 0.00247 D109 2.89983 -0.00006 0.00000 -0.00286 -0.00286 2.89697 D110 0.86807 -0.00001 0.00000 0.00086 0.00086 0.86893 D111 1.18398 0.00000 0.00000 0.00084 0.00084 1.18482 D112 -2.89865 0.00004 0.00000 0.00483 0.00483 -2.89382 D113 0.00007 0.00000 0.00000 0.00060 0.00060 0.00067 D114 -2.03169 0.00005 0.00000 0.00432 0.00432 -2.02737 D115 -1.71578 0.00006 0.00000 0.00430 0.00430 -1.71148 D116 -0.86725 -0.00002 0.00000 -0.00051 -0.00051 -0.86776 D117 2.03147 -0.00006 0.00000 -0.00474 -0.00474 2.02673 D118 -0.00028 0.00000 0.00000 -0.00102 -0.00102 -0.00130 D119 0.31562 0.00000 0.00000 -0.00104 -0.00104 0.31459 D120 -1.18320 -0.00002 0.00000 -0.00050 -0.00050 -1.18370 D121 1.71552 -0.00006 0.00000 -0.00473 -0.00473 1.71079 D122 -0.31624 -0.00001 0.00000 -0.00101 -0.00101 -0.31724 D123 -0.00033 0.00000 0.00000 -0.00103 -0.00103 -0.00135 D124 -1.45741 0.00005 0.00000 -0.00063 -0.00062 -1.45803 D125 2.13045 0.00005 0.00000 0.00060 0.00060 2.13105 D126 -2.18730 0.00005 0.00000 0.00030 0.00031 -2.18699 D127 2.69589 0.00000 0.00000 0.00080 0.00080 2.69669 D128 0.00057 0.00000 0.00000 0.00202 0.00202 0.00259 D129 1.96600 0.00000 0.00000 0.00173 0.00173 1.96773 D130 1.06902 -0.00001 0.00000 0.00106 0.00106 1.07008 D131 -2.69518 -0.00002 0.00000 -0.00053 -0.00053 -2.69571 D132 0.00057 0.00000 0.00000 0.00203 0.00203 0.00259 D133 -1.96410 -0.00003 0.00000 0.00093 0.00093 -1.96317 D134 1.45757 -0.00004 0.00000 -0.00027 -0.00027 1.45730 D135 -2.12987 -0.00002 0.00000 0.00228 0.00229 -2.12758 D136 2.18865 -0.00004 0.00000 0.00119 0.00119 2.18984 D137 -1.06836 -0.00005 0.00000 0.00013 0.00013 -1.06823 D138 -0.00060 0.00000 0.00000 -0.00071 -0.00070 -0.00131 D139 -0.00978 0.00000 0.00000 -0.00151 -0.00151 -0.01129 D140 -0.43849 0.00001 0.00000 -0.00091 -0.00091 -0.43940 D141 -1.81294 -0.00005 0.00000 -0.00404 -0.00404 -1.81698 D142 1.79741 -0.00001 0.00000 -0.00005 -0.00005 1.79736 D143 0.00837 -0.00001 0.00000 -0.00087 -0.00087 0.00751 D144 -0.00080 -0.00001 0.00000 -0.00168 -0.00168 -0.00247 D145 -0.42952 0.00000 0.00000 -0.00107 -0.00107 -0.43058 D146 -1.80396 -0.00007 0.00000 -0.00420 -0.00420 -1.80816 D147 1.80639 -0.00002 0.00000 -0.00021 -0.00021 1.80618 D148 0.43760 -0.00001 0.00000 -0.00084 -0.00084 0.43676 D149 0.42843 -0.00001 0.00000 -0.00164 -0.00165 0.42678 D150 -0.00029 0.00000 0.00000 -0.00104 -0.00104 -0.00133 D151 -1.37474 -0.00007 0.00000 -0.00417 -0.00417 -1.37890 D152 2.23562 -0.00002 0.00000 -0.00018 -0.00018 2.23543 D153 1.81304 0.00003 0.00000 -0.00370 -0.00370 1.80935 D154 1.80387 0.00003 0.00000 -0.00450 -0.00451 1.79937 D155 1.37516 0.00004 0.00000 -0.00390 -0.00390 1.37126 D156 0.00071 -0.00002 0.00000 -0.00703 -0.00703 -0.00632 D157 -2.67212 0.00002 0.00000 -0.00304 -0.00304 -2.67517 D158 -1.79741 0.00000 0.00000 0.00147 0.00148 -1.79593 D159 -1.80658 0.00000 0.00000 0.00067 0.00067 -1.80591 D160 -2.23530 0.00001 0.00000 0.00127 0.00128 -2.23402 D161 2.67344 -0.00006 0.00000 -0.00186 -0.00186 2.67159 D162 0.00061 -0.00001 0.00000 0.00213 0.00213 0.00274 D163 -0.76585 -0.00001 0.00000 0.00054 0.00054 -0.76531 D164 -2.24660 0.00001 0.00000 -0.00051 -0.00051 -2.24711 D165 0.87512 -0.00002 0.00000 -0.00210 -0.00210 0.87301 D166 -0.26016 0.00000 0.00000 -0.00042 -0.00042 -0.26057 D167 -1.74090 0.00002 0.00000 -0.00147 -0.00147 -1.74237 D168 1.38081 -0.00002 0.00000 -0.00306 -0.00306 1.37775 D169 -2.01919 -0.00004 0.00000 0.00281 0.00281 -2.01638 D170 2.78325 -0.00002 0.00000 0.00176 0.00176 2.78501 D171 -0.37822 -0.00006 0.00000 0.00017 0.00017 -0.37805 D172 1.55341 -0.00002 0.00000 -0.00200 -0.00200 1.55141 D173 0.07267 0.00000 0.00000 -0.00306 -0.00305 0.06962 D174 -3.08880 -0.00004 0.00000 -0.00464 -0.00464 -3.09344 D175 0.76433 0.00001 0.00000 0.00252 0.00253 0.76686 D176 -0.87613 0.00004 0.00000 0.00323 0.00323 -0.87290 D177 2.24579 0.00002 0.00000 0.00275 0.00275 2.24853 D178 0.25794 0.00000 0.00000 0.00086 0.00086 0.25880 D179 -1.38252 0.00003 0.00000 0.00156 0.00156 -1.38096 D180 1.73939 0.00001 0.00000 0.00108 0.00108 1.74047 D181 -1.55510 0.00001 0.00000 -0.00071 -0.00071 -1.55581 D182 3.08762 0.00004 0.00000 -0.00001 -0.00001 3.08761 D183 -0.07365 0.00001 0.00000 -0.00049 -0.00049 -0.07414 D184 2.01802 0.00002 0.00000 0.00244 0.00244 2.02046 D185 0.37756 0.00005 0.00000 0.00314 0.00314 0.38070 D186 -2.78371 0.00002 0.00000 0.00266 0.00266 -2.78105 D187 0.11744 0.00004 0.00000 -0.00007 -0.00007 0.11737 D188 1.08772 0.00000 0.00000 0.00196 0.00196 1.08968 D189 -2.03617 0.00003 0.00000 0.00339 0.00339 -2.03278 D190 -1.09183 0.00004 0.00000 0.00060 0.00060 -1.09123 D191 -0.12155 0.00000 0.00000 0.00263 0.00263 -0.11892 D192 3.03774 0.00003 0.00000 0.00405 0.00405 3.04180 D193 -0.11974 0.00000 0.00000 -0.00181 -0.00181 -0.12156 D194 2.03575 -0.00002 0.00000 -0.00101 -0.00101 2.03474 D195 -1.08834 0.00001 0.00000 -0.00055 -0.00055 -1.08889 D196 1.09049 -0.00001 0.00000 -0.00263 -0.00263 1.08786 D197 -3.03719 -0.00003 0.00000 -0.00183 -0.00183 -3.03902 D198 0.12190 0.00000 0.00000 -0.00137 -0.00137 0.12053 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.009504 0.001800 NO RMS Displacement 0.001405 0.001200 NO Predicted change in Energy=-6.490473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005793 0.029452 -0.006614 2 6 0 0.008644 0.036122 2.719555 3 6 0 1.408280 -0.004730 0.575874 4 1 0 1.980948 -0.827675 0.177025 5 1 0 1.896148 0.900436 0.230491 6 6 0 1.409622 -0.003680 2.135075 7 1 0 1.980350 -0.827614 2.535087 8 1 0 1.901934 0.900198 2.477907 9 1 0 -0.064943 -0.120809 3.779487 10 1 0 -0.067129 -0.125077 -1.066936 11 8 0 0.876597 -3.037598 -0.885007 12 6 0 -0.984326 0.705865 2.054814 13 1 0 -1.862658 1.026289 2.581579 14 6 0 -0.985301 0.703952 0.657206 15 1 0 -1.864327 1.023586 0.131150 16 6 0 -0.694766 -2.007468 2.039843 17 1 0 -1.544933 -1.930427 2.673597 18 6 0 -0.692633 -2.004822 0.666269 19 1 0 -1.542324 -1.930617 0.031541 20 8 0 1.225173 -3.087932 1.354917 21 6 0 0.500459 -2.750820 2.499130 22 6 0 0.503379 -2.750557 0.209134 23 8 0 0.872648 -3.035897 3.594284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726179 0.000000 3 C 1.519023 2.560472 0.000000 4 H 2.160932 3.331755 1.079013 0.000000 5 H 2.094821 3.241165 1.084725 1.731016 0.000000 6 C 2.560989 1.518533 1.559201 2.199850 2.163694 7 H 3.330719 2.160485 2.200664 2.358063 2.881737 8 H 3.244441 2.095131 2.163404 2.878515 2.247423 9 H 3.789741 1.074010 3.528029 4.202744 4.181409 10 H 1.074002 3.790679 2.211366 2.497139 2.566992 11 O 3.307063 4.816011 3.408100 2.689100 4.218047 12 C 2.384818 1.369827 2.901167 3.830234 3.415134 13 H 3.344180 2.121612 3.973020 4.898201 4.435321 14 C 1.370356 2.384787 2.497614 3.372697 2.919493 15 H 2.122411 3.344091 3.459070 4.267951 3.763802 16 C 2.971163 2.265624 3.252225 3.467196 4.294472 17 H 3.664615 2.506597 4.102465 4.458786 5.081691 18 C 2.253628 2.978795 2.902133 2.961936 3.915636 19 H 2.497997 3.674096 3.565305 3.694738 4.458422 20 O 3.613687 3.619653 3.185368 2.658456 4.197811 21 C 3.775362 2.838576 3.473337 3.358945 4.519551 22 C 2.832417 3.783194 2.914260 2.425225 3.907686 23 O 4.807730 3.308920 4.311111 4.216899 5.278008 6 7 8 9 10 6 C 0.000000 7 H 1.079170 0.000000 8 H 1.084851 1.730536 0.000000 9 H 2.211821 2.496263 2.570053 0.000000 10 H 3.528230 4.202417 4.182620 4.846425 0.000000 11 O 4.313892 4.218927 5.278896 5.581366 3.067001 12 C 2.498176 3.372169 2.923572 2.122063 3.358131 13 H 3.459483 4.267064 3.768130 2.445935 4.226255 14 C 2.901809 3.829781 3.419004 3.357964 2.122026 15 H 3.973629 4.897693 4.439281 4.225847 2.446376 16 C 2.907350 2.965395 3.922917 2.642445 3.686381 17 H 3.568159 3.696350 4.464486 2.586132 4.408490 18 C 3.252911 3.467440 4.295690 3.692644 2.632242 19 H 4.105110 4.460224 5.085384 4.416464 2.577368 20 O 3.186734 2.659348 4.198130 4.043112 4.039050 21 C 2.916487 2.426952 3.910821 2.979253 4.464697 22 C 3.475033 3.359942 4.520100 4.470568 2.974388 23 O 3.407634 2.688013 4.218836 3.067753 5.575216 11 12 13 14 15 11 O 0.000000 12 C 5.110684 0.000000 13 H 6.002992 1.073135 0.000000 14 C 4.454692 1.397610 2.139361 0.000000 15 H 5.003844 2.139119 2.450431 1.073120 0.000000 16 C 3.476362 2.728781 3.295624 3.057433 3.768059 17 H 4.444468 2.765359 2.975162 3.364368 3.910529 18 C 2.436302 3.059569 3.771605 2.724553 3.290968 19 H 2.813654 3.369871 3.917729 2.764541 2.973369 20 O 2.267443 4.445743 5.288309 4.444252 5.286510 21 C 3.417032 3.788228 4.456195 4.187555 5.044371 22 C 1.191146 4.191259 5.048880 3.788214 4.456037 23 O 4.479293 4.451865 5.000882 5.105376 5.996976 16 17 18 19 20 16 C 0.000000 17 H 1.063186 0.000000 18 C 1.373578 2.182043 0.000000 19 H 2.181178 2.642057 1.063184 0.000000 20 O 2.307095 3.279057 2.307670 3.278679 0.000000 21 C 1.480567 2.210681 2.310706 3.306764 1.395736 22 C 2.310676 3.307834 1.481735 2.211050 1.395574 23 O 2.435311 2.813259 3.476563 4.443745 2.267542 21 22 23 21 C 0.000000 22 C 2.289998 0.000000 23 O 1.191283 3.417165 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365249 -1.365645 0.105107 2 6 0 1.378983 1.360496 0.109407 3 6 0 0.937581 -0.781720 1.440607 4 1 0 -0.014909 -1.177690 1.757215 5 1 0 1.666792 -1.129197 2.164582 6 6 0 0.942864 0.777472 1.442009 7 1 0 -0.007639 1.180362 1.756383 8 1 0 1.671639 1.118214 2.169802 9 1 0 1.252434 2.420797 -0.005680 10 1 0 1.234485 -2.425595 -0.008415 11 8 0 -1.825472 -2.234516 0.073102 12 6 0 2.300209 0.692912 -0.653546 13 1 0 2.857517 1.217926 -1.405468 14 6 0 2.294476 -0.704686 -0.654858 15 1 0 2.848078 -1.232486 -1.407546 16 6 0 -0.384283 0.685900 -1.143137 17 1 0 -0.068068 1.318619 -1.936887 18 6 0 -0.386450 -0.687673 -1.140182 19 1 0 -0.076878 -1.323422 -1.934128 20 8 0 -1.965639 0.005874 0.392951 21 6 0 -1.433924 1.148434 -0.206978 22 6 0 -1.441337 -1.141550 -0.203834 23 8 0 -1.809346 2.244746 0.069269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020843 0.9013545 0.6866476 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3401971569 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603583175 A.U. after 11 cycles Convg = 0.9301D-08 -V/T = 2.0019 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 0.000061118 0.000304335 0.000050045 2 6 -0.000159240 -0.000473815 -0.000218377 3 6 0.000021638 0.000055196 0.000079952 4 1 -0.000029671 0.000004476 0.000070846 5 1 0.000090069 -0.000003224 0.000047109 6 6 0.000202855 0.000199097 0.000025001 7 1 -0.000141276 -0.000007221 -0.000182354 8 1 -0.000007140 0.000009172 -0.000005924 9 1 0.000115066 0.000034427 -0.000031270 10 1 0.000039896 -0.000133426 0.000004425 11 8 0.000023356 0.000057844 0.000143895 12 6 0.000032951 0.000240814 -0.000181647 13 1 -0.000036114 -0.000033028 -0.000017822 14 6 0.000034271 0.000079348 0.000203411 15 1 -0.000011839 -0.000036221 -0.000042785 16 6 -0.000076793 0.000388525 -0.000178268 17 1 -0.000097250 -0.000231874 -0.000084861 18 6 -0.000230692 0.000123552 0.000337064 19 1 -0.000143364 -0.000283950 -0.000004753 20 8 0.000311253 -0.000385337 -0.000129211 21 6 -0.000016590 0.000143263 -0.000104783 22 6 -0.000054605 0.000030928 0.000436147 23 8 0.000072103 -0.000082881 -0.000215841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473815 RMS 0.000163865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000410581 RMS 0.000050278 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 --- -0.02691 0.00438 0.00798 0.01423 0.01642 Eigenvalues --- 0.01766 0.02142 0.02149 0.02473 0.02713 Eigenvalues --- 0.02991 0.03004 0.03050 0.03125 0.03170 Eigenvalues --- 0.03308 0.03432 0.03601 0.03646 0.03843 Eigenvalues --- 0.04016 0.04148 0.04449 0.04958 0.05275 Eigenvalues --- 0.05441 0.06042 0.06732 0.06786 0.07480 Eigenvalues --- 0.07524 0.07842 0.07986 0.08465 0.09072 Eigenvalues --- 0.09593 0.11261 0.13203 0.13287 0.13539 Eigenvalues --- 0.14956 0.17274 0.17335 0.20024 0.25049 Eigenvalues --- 0.25264 0.27411 0.28436 0.28658 0.29362 Eigenvalues --- 0.30092 0.30572 0.30757 0.33580 0.35447 Eigenvalues --- 0.35449 0.36464 0.36864 0.36865 0.37746 Eigenvalues --- 0.45907 0.90212 0.90274 Eigenvectors required to have negative eigenvalues: R10 R4 R24 R25 R11 1 0.34455 0.33097 0.23942 0.22136 0.17656 R12 R5 R6 D157 D161 1 0.17161 0.16956 0.16240 -0.14342 0.13977 RFO step: Lambda0=2.803760997D-08 Lambda=-7.16603004D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066435 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87054 0.00006 0.00000 0.00006 0.00006 2.87060 R2 2.02957 0.00001 0.00000 -0.00002 -0.00002 2.02955 R3 2.58960 -0.00001 0.00000 -0.00023 -0.00023 2.58937 R4 4.25874 0.00005 0.00000 0.00531 0.00531 4.26405 R5 4.72053 0.00010 0.00000 0.00748 0.00748 4.72801 R6 5.35249 0.00007 0.00000 0.00318 0.00318 5.35568 R7 2.86961 0.00003 0.00000 0.00031 0.00031 2.86992 R8 2.02958 -0.00001 0.00000 -0.00004 -0.00004 2.02954 R9 2.58860 0.00006 0.00000 0.00021 0.00021 2.58881 R10 4.28141 -0.00007 0.00000 -0.00184 -0.00184 4.27957 R11 4.73678 0.00001 0.00000 0.00202 0.00202 4.73880 R12 5.36413 0.00001 0.00000 -0.00072 -0.00072 5.36341 R13 2.03904 -0.00004 0.00000 0.00006 0.00006 2.03910 R14 2.04983 0.00002 0.00000 0.00010 0.00010 2.04993 R15 2.94646 -0.00025 0.00000 -0.00062 -0.00062 2.94584 R16 5.08166 -0.00005 0.00000 0.00175 0.00175 5.08341 R17 5.02375 0.00000 0.00000 0.00185 0.00185 5.02560 R18 4.58301 0.00002 0.00000 0.00275 0.00275 4.58576 R19 2.03934 -0.00006 0.00000 -0.00009 -0.00009 2.03925 R20 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R21 5.02544 0.00000 0.00000 0.00108 0.00108 5.02652 R22 4.58627 0.00001 0.00000 0.00144 0.00144 4.58772 R23 5.07961 -0.00001 0.00000 0.00230 0.00230 5.08191 R24 4.99350 -0.00005 0.00000 -0.00090 -0.00090 4.99260 R25 4.97422 0.00000 0.00000 0.00462 0.00462 4.97883 R26 2.25094 -0.00008 0.00000 -0.00006 -0.00006 2.25088 R27 2.02793 0.00001 0.00000 0.00000 0.00000 2.02794 R28 2.64110 -0.00022 0.00000 -0.00028 -0.00028 2.64082 R29 5.15665 0.00000 0.00000 0.00093 0.00093 5.15758 R30 5.22577 0.00004 0.00000 0.00479 0.00479 5.23056 R31 2.02790 0.00002 0.00000 0.00003 0.00003 2.02793 R32 5.14866 0.00001 0.00000 0.00334 0.00334 5.15200 R33 5.22422 0.00005 0.00000 0.00576 0.00576 5.22998 R34 2.00913 -0.00001 0.00000 -0.00001 -0.00001 2.00912 R35 2.59569 -0.00041 0.00000 -0.00081 -0.00081 2.59487 R36 2.79787 0.00014 0.00000 0.00065 0.00065 2.79852 R37 2.00913 0.00002 0.00000 0.00004 0.00004 2.00917 R38 2.80007 0.00011 0.00000 -0.00016 -0.00016 2.79991 R39 2.63756 -0.00012 0.00000 -0.00028 -0.00028 2.63728 R40 2.63725 -0.00021 0.00000 -0.00027 -0.00027 2.63698 R41 2.25120 -0.00012 0.00000 -0.00014 -0.00014 2.25105 A1 2.02420 -0.00002 0.00000 -0.00006 -0.00006 2.02415 A2 2.08642 0.00004 0.00000 0.00025 0.00025 2.08667 A3 1.72271 0.00001 0.00000 -0.00044 -0.00044 1.72227 A4 2.15159 0.00000 0.00000 -0.00115 -0.00115 2.15044 A5 1.35565 -0.00002 0.00000 -0.00021 -0.00021 1.35544 A6 2.09435 0.00000 0.00000 0.00027 0.00027 2.09461 A7 1.43044 -0.00002 0.00000 0.00043 0.00043 1.43087 A8 1.51668 -0.00002 0.00000 -0.00003 -0.00003 1.51665 A9 2.18127 0.00000 0.00000 -0.00087 -0.00087 2.18040 A10 0.84674 0.00002 0.00000 -0.00087 -0.00087 0.84588 A11 2.02554 -0.00004 0.00000 -0.00070 -0.00070 2.02485 A12 2.08841 0.00002 0.00000 -0.00043 -0.00043 2.08798 A13 1.71865 0.00004 0.00000 0.00092 0.00092 1.71958 A14 2.14622 0.00003 0.00000 0.00068 0.00068 2.14691 A15 1.35362 0.00000 0.00000 0.00051 0.00051 1.35413 A16 2.09519 0.00000 0.00000 0.00010 0.00010 2.09529 A17 1.43134 0.00002 0.00000 0.00058 0.00058 1.43192 A18 1.51582 0.00000 0.00000 0.00040 0.00040 1.51621 A19 2.17480 0.00004 0.00000 0.00125 0.00125 2.17605 A20 0.84422 0.00003 0.00000 0.00006 0.00006 0.84427 A21 1.94490 0.00003 0.00000 0.00048 0.00048 1.94537 A22 1.84874 0.00003 0.00000 0.00024 0.00024 1.84898 A23 1.96518 -0.00002 0.00000 -0.00006 -0.00006 1.96512 A24 1.85462 -0.00001 0.00000 -0.00037 -0.00037 1.85426 A25 1.94948 -0.00004 0.00000 -0.00019 -0.00019 1.94929 A26 1.89384 0.00001 0.00000 -0.00011 -0.00011 1.89373 A27 2.15893 -0.00001 0.00000 -0.00040 -0.00040 2.15853 A28 1.91111 0.00007 0.00000 0.00021 0.00021 1.91132 A29 1.85091 0.00001 0.00000 -0.00026 -0.00026 1.85065 A30 0.87568 -0.00008 0.00000 -0.00059 -0.00059 0.87509 A31 1.96505 -0.00002 0.00000 -0.00005 -0.00005 1.96500 A32 1.94471 0.00001 0.00000 0.00035 0.00035 1.94505 A33 1.84960 0.00002 0.00000 -0.00004 -0.00004 1.84956 A34 1.95046 -0.00003 0.00000 -0.00044 -0.00044 1.95002 A35 1.89333 0.00001 0.00000 0.00010 0.00010 1.89343 A36 1.85354 0.00001 0.00000 0.00010 0.00010 1.85364 A37 1.91161 0.00008 0.00000 0.00019 0.00018 1.91179 A38 1.85151 0.00003 0.00000 -0.00027 -0.00027 1.85124 A39 2.15958 0.00003 0.00000 -0.00040 -0.00040 2.15918 A40 0.87576 -0.00008 0.00000 -0.00058 -0.00058 0.87518 A41 2.09565 0.00001 0.00000 0.00049 0.00049 2.09614 A42 2.07728 -0.00003 0.00000 -0.00020 -0.00020 2.07708 A43 2.08369 0.00001 0.00000 -0.00010 -0.00010 2.08359 A44 1.96757 -0.00001 0.00000 0.00104 0.00104 1.96860 A45 1.57969 0.00000 0.00000 0.00126 0.00126 1.58094 A46 1.56402 -0.00001 0.00000 0.00066 0.00066 1.56468 A47 1.79499 -0.00002 0.00000 0.00038 0.00038 1.79537 A48 2.07668 -0.00002 0.00000 -0.00001 -0.00001 2.07668 A49 2.09621 -0.00001 0.00000 0.00020 0.00020 2.09641 A50 2.08332 0.00003 0.00000 0.00016 0.00016 2.08348 A51 1.56876 -0.00003 0.00000 -0.00076 -0.00076 1.56800 A52 1.80058 -0.00003 0.00000 -0.00125 -0.00125 1.79933 A53 1.96682 -0.00001 0.00000 0.00124 0.00124 1.96806 A54 1.57866 -0.00002 0.00000 0.00156 0.00156 1.58022 A55 1.87317 0.00001 0.00000 0.00036 0.00036 1.87353 A56 0.81171 0.00001 0.00000 0.00004 0.00004 0.81175 A57 1.31442 0.00005 0.00000 0.00190 0.00191 1.31633 A58 2.28710 0.00002 0.00000 0.00040 0.00040 2.28749 A59 1.53262 0.00000 0.00000 0.00023 0.00023 1.53285 A60 1.57453 0.00001 0.00000 0.00026 0.00026 1.57479 A61 2.19345 0.00000 0.00000 0.00004 0.00004 2.19348 A62 2.21079 -0.00003 0.00000 -0.00076 -0.00076 2.21003 A63 2.09093 0.00004 0.00000 -0.00012 -0.00012 2.09081 A64 1.88591 -0.00003 0.00000 -0.00038 -0.00038 1.88553 A65 1.87633 0.00001 0.00000 -0.00059 -0.00059 1.87573 A66 0.81392 0.00000 0.00000 -0.00065 -0.00065 0.81327 A67 2.29187 0.00002 0.00000 -0.00099 -0.00099 2.29088 A68 1.31499 0.00003 0.00000 0.00171 0.00171 1.31670 A69 1.53525 -0.00001 0.00000 -0.00041 -0.00041 1.53484 A70 1.57587 0.00003 0.00000 -0.00016 -0.00016 1.57572 A71 2.19697 -0.00002 0.00000 -0.00096 -0.00096 2.19601 A72 2.20918 0.00000 0.00000 -0.00017 -0.00017 2.20901 A73 1.88472 -0.00004 0.00000 -0.00004 -0.00004 1.88468 A74 2.08981 0.00003 0.00000 -0.00001 -0.00001 2.08980 A75 0.91884 -0.00009 0.00000 -0.00069 -0.00069 0.91815 A76 1.88125 -0.00009 0.00000 -0.00040 -0.00040 1.88085 A77 1.88152 -0.00011 0.00000 -0.00050 -0.00050 1.88102 A78 1.92423 -0.00016 0.00000 -0.00089 -0.00089 1.92334 A79 0.83183 0.00000 0.00000 0.00016 0.00016 0.83200 A80 1.97225 0.00006 0.00000 0.00019 0.00019 1.97244 A81 1.79025 0.00006 0.00000 0.00084 0.00084 1.79109 A82 1.66995 -0.00002 0.00000 -0.00013 -0.00013 1.66982 A83 1.86097 0.00010 0.00000 0.00058 0.00058 1.86155 A84 2.28834 0.00005 0.00000 0.00014 0.00014 2.28849 A85 2.13367 -0.00015 0.00000 -0.00071 -0.00071 2.13296 A86 0.83365 0.00000 0.00000 -0.00038 -0.00038 0.83327 A87 1.79425 -0.00002 0.00000 -0.00052 -0.00052 1.79373 A88 1.97216 0.00010 0.00000 0.00025 0.00025 1.97241 A89 1.66776 0.00001 0.00000 0.00054 0.00054 1.66830 A90 2.28840 -0.00002 0.00000 -0.00002 -0.00002 2.28838 A91 2.13393 -0.00012 0.00000 -0.00074 -0.00074 2.13319 A92 1.86068 0.00014 0.00000 0.00076 0.00076 1.86144 D1 -0.77348 0.00002 0.00000 0.00069 0.00069 -0.77280 D2 1.23613 0.00004 0.00000 0.00062 0.00062 1.23675 D3 -2.97978 0.00006 0.00000 0.00061 0.00061 -2.97918 D4 2.78235 -0.00002 0.00000 -0.00053 -0.00053 2.78181 D5 -1.49123 0.00000 0.00000 -0.00060 -0.00060 -1.49183 D6 0.57605 0.00003 0.00000 -0.00061 -0.00061 0.57543 D7 1.03606 -0.00002 0.00000 0.00028 0.00028 1.03635 D8 3.04567 0.00001 0.00000 0.00022 0.00022 3.04589 D9 -1.17024 0.00003 0.00000 0.00020 0.00020 -1.17004 D10 0.93136 -0.00002 0.00000 0.00054 0.00054 0.93191 D11 2.94097 0.00000 0.00000 0.00048 0.00048 2.94145 D12 -1.27494 0.00002 0.00000 0.00046 0.00046 -1.27448 D13 0.62844 -0.00001 0.00000 0.00056 0.00056 0.62900 D14 2.63805 0.00001 0.00000 0.00050 0.00050 2.63855 D15 -1.57786 0.00003 0.00000 0.00048 0.00048 -1.57738 D16 -0.61173 -0.00002 0.00000 0.00046 0.00046 -0.61127 D17 2.77883 0.00000 0.00000 -0.00117 -0.00117 2.77765 D18 2.96087 -0.00005 0.00000 -0.00073 -0.00073 2.96014 D19 0.06824 -0.00004 0.00000 -0.00237 -0.00237 0.06587 D20 1.05625 -0.00002 0.00000 -0.00020 -0.00020 1.05605 D21 -1.83638 -0.00001 0.00000 -0.00183 -0.00183 -1.83821 D22 1.10002 0.00000 0.00000 -0.00029 -0.00029 1.09973 D23 -0.33507 0.00002 0.00000 -0.00012 -0.00012 -0.33520 D24 -1.68106 0.00003 0.00000 0.00003 0.00003 -1.68103 D25 0.65282 -0.00007 0.00000 -0.00117 -0.00117 0.65165 D26 1.71469 0.00001 0.00000 -0.00014 -0.00014 1.71455 D27 0.36870 0.00001 0.00000 0.00001 0.00001 0.36871 D28 2.70258 -0.00008 0.00000 -0.00119 -0.00119 2.70140 D29 -2.38733 -0.00001 0.00000 -0.00019 -0.00019 -2.38752 D30 2.54986 0.00000 0.00000 -0.00004 -0.00004 2.54983 D31 -1.39944 -0.00009 0.00000 -0.00123 -0.00123 -1.40068 D32 -3.13727 0.00000 0.00000 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D51 0.60661 0.00006 0.00000 0.00139 0.00139 0.60800 D52 -0.06000 -0.00004 0.00000 -0.00068 -0.00068 -0.06069 D53 -2.95459 -0.00001 0.00000 -0.00153 -0.00153 -2.95612 D54 1.83862 -0.00001 0.00000 0.00106 0.00106 1.83968 D55 -1.05596 0.00002 0.00000 0.00022 0.00022 -1.05574 D56 -1.09779 -0.00001 0.00000 -0.00027 -0.00027 -1.09806 D57 0.33692 -0.00003 0.00000 -0.00047 -0.00047 0.33646 D58 -0.64792 0.00003 0.00000 -0.00036 -0.00036 -0.64828 D59 1.68249 -0.00007 0.00000 -0.00048 -0.00048 1.68201 D60 -1.71483 0.00001 0.00000 0.00046 0.00046 -1.71437 D61 -2.69967 0.00007 0.00000 0.00056 0.00056 -2.69911 D62 -0.36926 -0.00003 0.00000 0.00044 0.00044 -0.36882 D63 2.38952 -0.00001 0.00000 -0.00051 -0.00051 2.38901 D64 1.40468 0.00005 0.00000 -0.00041 -0.00041 1.40427 D65 -2.54810 -0.00004 0.00000 -0.00053 -0.00053 -2.54863 D66 3.13534 -0.00002 0.00000 0.00003 0.00003 3.13537 D67 2.15050 0.00004 0.00000 0.00014 0.00014 2.15064 D68 -1.80228 -0.00005 0.00000 0.00002 0.00002 -1.80226 D69 -0.39478 0.00001 0.00000 -0.00082 -0.00082 -0.39561 D70 -1.34620 0.00006 0.00000 -0.00025 -0.00025 -1.34645 D71 -0.77255 0.00001 0.00000 -0.00063 -0.00063 -0.77318 D72 -2.40076 -0.00004 0.00000 -0.00113 -0.00113 -2.40190 D73 2.93101 0.00001 0.00000 -0.00056 -0.00056 2.93045 D74 -2.77853 -0.00004 0.00000 -0.00094 -0.00094 -2.77947 D75 1.82011 -0.00003 0.00000 -0.00068 -0.00068 1.81943 D76 0.86869 0.00003 0.00000 -0.00011 -0.00011 0.86859 D77 1.44234 -0.00002 0.00000 -0.00048 -0.00048 1.44186 D78 -0.00346 0.00002 0.00000 0.00114 0.00114 -0.00232 D79 2.20082 -0.00001 0.00000 0.00121 0.00121 2.20203 D80 -2.04474 -0.00001 0.00000 0.00114 0.00114 -2.04359 D81 -2.20730 0.00003 0.00000 0.00070 0.00070 -2.20660 D82 -0.00302 0.00000 0.00000 0.00077 0.00077 -0.00225 D83 2.03461 0.00000 0.00000 0.00071 0.00071 2.03532 D84 2.03718 0.00006 0.00000 0.00132 0.00132 2.03850 D85 -2.04174 0.00003 0.00000 0.00140 0.00140 -2.04034 D86 -0.00410 0.00003 0.00000 0.00133 0.00133 -0.00277 D87 -0.91141 -0.00001 0.00000 -0.00025 -0.00025 -0.91166 D88 -0.27119 0.00002 0.00000 -0.00022 -0.00022 -0.27141 D89 -2.97271 0.00005 0.00000 0.00040 0.00040 -2.97231 D90 -2.33249 0.00008 0.00000 0.00043 0.00043 -2.33206 D91 0.48997 -0.00001 0.00000 0.00012 0.00012 0.49010 D92 0.08514 0.00001 0.00000 -0.00012 -0.00012 0.08502 D93 1.35135 -0.00007 0.00000 -0.00135 -0.00135 1.35000 D94 0.77777 -0.00004 0.00000 -0.00109 -0.00109 0.77669 D95 0.39958 -0.00001 0.00000 -0.00078 -0.00078 0.39881 D96 -0.86399 -0.00003 0.00000 -0.00122 -0.00122 -0.86520 D97 -1.43757 0.00000 0.00000 -0.00095 -0.00095 -1.43852 D98 -1.81576 0.00003 0.00000 -0.00064 -0.00064 -1.81640 D99 -2.92555 -0.00003 0.00000 -0.00116 -0.00116 -2.92672 D100 2.78405 0.00000 0.00000 -0.00090 -0.00090 2.78315 D101 2.40586 0.00003 0.00000 -0.00059 -0.00059 2.40527 D102 0.90932 0.00002 0.00000 0.00085 0.00085 0.91017 D103 0.27093 -0.00006 0.00000 0.00015 0.00015 0.27108 D104 2.97110 0.00001 0.00000 0.00021 0.00021 2.97131 D105 2.33271 -0.00008 0.00000 -0.00049 -0.00049 2.33222 D106 -0.49241 0.00002 0.00000 0.00061 0.00061 -0.49180 D107 -0.08521 0.00000 0.00000 0.00020 0.00020 -0.08501 D108 0.00247 -0.00002 0.00000 -0.00092 -0.00092 0.00156 D109 2.89697 -0.00004 0.00000 0.00071 0.00071 2.89768 D110 0.86893 -0.00002 0.00000 -0.00032 -0.00032 0.86861 D111 1.18482 -0.00001 0.00000 -0.00044 -0.00044 1.18438 D112 -2.89382 0.00001 0.00000 -0.00184 -0.00184 -2.89566 D113 0.00067 -0.00001 0.00000 -0.00021 -0.00021 0.00046 D114 -2.02737 0.00002 0.00000 -0.00124 -0.00124 -2.02861 D115 -1.71148 0.00002 0.00000 -0.00136 -0.00136 -1.71284 D116 -0.86776 0.00000 0.00000 -0.00023 -0.00023 -0.86799 D117 2.02673 -0.00002 0.00000 0.00140 0.00140 2.02813 D118 -0.00130 0.00001 0.00000 0.00037 0.00037 -0.00094 D119 0.31459 0.00001 0.00000 0.00024 0.00024 0.31483 D120 -1.18370 0.00000 0.00000 -0.00015 -0.00015 -1.18385 D121 1.71079 -0.00002 0.00000 0.00148 0.00148 1.71227 D122 -0.31724 0.00001 0.00000 0.00045 0.00045 -0.31679 D123 -0.00135 0.00001 0.00000 0.00033 0.00033 -0.00103 D124 -1.45803 -0.00002 0.00000 0.00006 0.00006 -1.45797 D125 2.13105 0.00000 0.00000 -0.00025 -0.00025 2.13080 D126 -2.18699 -0.00003 0.00000 -0.00053 -0.00053 -2.18752 D127 2.69669 -0.00003 0.00000 -0.00041 -0.00041 2.69628 D128 0.00259 -0.00001 0.00000 -0.00072 -0.00072 0.00186 D129 1.96773 -0.00004 0.00000 -0.00100 -0.00100 1.96673 D130 1.07008 -0.00005 0.00000 -0.00089 -0.00089 1.06919 D131 -2.69571 0.00000 0.00000 0.00004 0.00004 -2.69567 D132 0.00259 -0.00001 0.00000 -0.00073 -0.00073 0.00186 D133 -1.96317 0.00002 0.00000 -0.00026 -0.00026 -1.96343 D134 1.45730 -0.00001 0.00000 -0.00009 -0.00009 1.45722 D135 -2.12758 -0.00002 0.00000 -0.00085 -0.00085 -2.12844 D136 2.18984 0.00001 0.00000 -0.00039 -0.00039 2.18945 D137 -1.06823 0.00002 0.00000 0.00015 0.00015 -1.06807 D138 -0.00131 0.00000 0.00000 0.00032 0.00032 -0.00099 D139 -0.01129 0.00001 0.00000 0.00061 0.00060 -0.01068 D140 -0.43940 -0.00001 0.00000 0.00055 0.00055 -0.43885 D141 -1.81698 -0.00005 0.00000 -0.00106 -0.00106 -1.81804 D142 1.79736 -0.00003 0.00000 -0.00057 -0.00057 1.79679 D143 0.00751 -0.00001 0.00000 0.00027 0.00027 0.00777 D144 -0.00247 0.00000 0.00000 0.00055 0.00055 -0.00193 D145 -0.43058 -0.00002 0.00000 0.00049 0.00049 -0.43009 D146 -1.80816 -0.00006 0.00000 -0.00112 -0.00112 -1.80928 D147 1.80618 -0.00004 0.00000 -0.00062 -0.00062 1.80555 D148 0.43676 0.00001 0.00000 0.00015 0.00015 0.43691 D149 0.42678 0.00003 0.00000 0.00043 0.00043 0.42721 D150 -0.00133 0.00001 0.00000 0.00037 0.00037 -0.00095 D151 -1.37890 -0.00004 0.00000 -0.00124 -0.00124 -1.38014 D152 2.23543 -0.00002 0.00000 -0.00074 -0.00074 2.23469 D153 1.80935 0.00005 0.00000 0.00297 0.00297 1.81232 D154 1.79937 0.00007 0.00000 0.00325 0.00325 1.80262 D155 1.37126 0.00005 0.00000 0.00320 0.00320 1.37445 D156 -0.00632 0.00000 0.00000 0.00159 0.00159 -0.00473 D157 -2.67517 0.00002 0.00000 0.00208 0.00208 -2.67309 D158 -1.79593 0.00001 0.00000 0.00010 0.00010 -1.79583 D159 -1.80591 0.00003 0.00000 0.00038 0.00038 -1.80553 D160 -2.23402 0.00001 0.00000 0.00033 0.00033 -2.23370 D161 2.67159 -0.00004 0.00000 -0.00128 -0.00128 2.67030 D162 0.00274 -0.00002 0.00000 -0.00079 -0.00079 0.00195 D163 -0.76531 0.00001 0.00000 0.00014 0.00014 -0.76517 D164 -2.24711 -0.00001 0.00000 0.00015 0.00015 -2.24696 D165 0.87301 0.00003 0.00000 0.00075 0.00075 0.87376 D166 -0.26057 0.00003 0.00000 0.00052 0.00052 -0.26005 D167 -1.74237 0.00000 0.00000 0.00053 0.00053 -1.74184 D168 1.37775 0.00004 0.00000 0.00113 0.00113 1.37888 D169 -2.01638 -0.00004 0.00000 -0.00227 -0.00227 -2.01864 D170 2.78501 -0.00006 0.00000 -0.00225 -0.00225 2.78276 D171 -0.37805 -0.00002 0.00000 -0.00166 -0.00166 -0.37971 D172 1.55141 0.00002 0.00000 0.00057 0.00057 1.55198 D173 0.06962 0.00000 0.00000 0.00058 0.00058 0.07020 D174 -3.09344 0.00004 0.00000 0.00117 0.00117 -3.09227 D175 0.76686 -0.00001 0.00000 -0.00058 -0.00058 0.76628 D176 -0.87290 0.00001 0.00000 -0.00059 -0.00059 -0.87349 D177 2.24853 0.00003 0.00000 -0.00054 -0.00053 2.24800 D178 0.25880 -0.00002 0.00000 -0.00006 -0.00006 0.25874 D179 -1.38096 -0.00001 0.00000 -0.00007 -0.00007 -1.38103 D180 1.74047 0.00002 0.00000 -0.00002 -0.00002 1.74045 D181 -1.55581 -0.00001 0.00000 0.00068 0.00068 -1.55514 D182 3.08761 0.00000 0.00000 0.00066 0.00066 3.08828 D183 -0.07414 0.00003 0.00000 0.00072 0.00072 -0.07342 D184 2.02046 0.00001 0.00000 0.00118 0.00118 2.02164 D185 0.38070 0.00003 0.00000 0.00117 0.00117 0.38187 D186 -2.78105 0.00005 0.00000 0.00122 0.00122 -2.77983 D187 0.11737 -0.00001 0.00000 0.00043 0.00043 0.11779 D188 1.08968 0.00000 0.00000 0.00017 0.00017 1.08985 D189 -2.03278 -0.00004 0.00000 -0.00037 -0.00037 -2.03316 D190 -1.09123 0.00003 0.00000 0.00022 0.00021 -1.09102 D191 -0.11892 0.00004 0.00000 -0.00004 -0.00004 -0.11896 D192 3.04180 0.00000 0.00000 -0.00058 -0.00058 3.04121 D193 -0.12156 0.00006 0.00000 0.00093 0.00093 -0.12063 D194 2.03474 0.00004 0.00000 -0.00027 -0.00027 2.03447 D195 -1.08889 0.00001 0.00000 -0.00033 -0.00033 -1.08922 D196 1.08786 0.00001 0.00000 0.00084 0.00084 1.08871 D197 -3.03902 -0.00002 0.00000 -0.00036 -0.00036 -3.03938 D198 0.12053 -0.00004 0.00000 -0.00041 -0.00041 0.12012 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004690 0.001800 NO RMS Displacement 0.000664 0.001200 YES Predicted change in Energy=-3.569219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006105 0.030746 -0.006867 2 6 0 0.008097 0.035213 2.718906 3 6 0 1.408494 -0.004114 0.575906 4 1 0 1.981364 -0.827027 0.177200 5 1 0 1.897014 0.900923 0.230948 6 6 0 1.409435 -0.003415 2.134779 7 1 0 1.980811 -0.827079 2.534298 8 1 0 1.900961 0.900728 2.478045 9 1 0 -0.064855 -0.121037 3.778960 10 1 0 -0.066656 -0.124094 -1.067144 11 8 0 0.876157 -3.037951 -0.884194 12 6 0 -0.984452 0.706072 2.054434 13 1 0 -1.862409 1.027747 2.581066 14 6 0 -0.985161 0.704726 0.656972 15 1 0 -1.863558 1.025808 0.130722 16 6 0 -0.694936 -2.007767 2.040213 17 1 0 -1.545517 -1.932683 2.673634 18 6 0 -0.693400 -2.005921 0.667067 19 1 0 -1.543580 -1.933099 0.032800 20 8 0 1.225545 -3.088480 1.354976 21 6 0 0.500857 -2.751213 2.498982 22 6 0 0.502890 -2.751041 0.209932 23 8 0 0.873426 -3.036866 3.593773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725777 0.000000 3 C 1.519057 2.560294 0.000000 4 H 2.161320 3.331293 1.079043 0.000000 5 H 2.095066 3.241511 1.084777 1.730843 0.000000 6 C 2.560694 1.518698 1.558874 2.199444 2.163362 7 H 3.330593 2.160840 2.200026 2.357098 2.880700 8 H 3.243784 2.095247 2.163191 2.878453 2.247101 9 H 3.789533 1.073989 3.527603 4.202156 4.181115 10 H 1.073991 3.790138 2.211352 2.497378 2.567431 11 O 3.308110 4.814581 3.408730 2.690023 4.219055 12 C 2.384582 1.369937 2.901137 3.830204 3.415540 13 H 3.344062 2.122007 3.972934 4.898301 4.435358 14 C 1.370234 2.384613 2.497721 3.372940 2.920090 15 H 2.122433 3.344110 3.459083 4.268324 3.763980 16 C 2.972798 2.264652 3.253189 3.468076 4.295594 17 H 3.667107 2.507665 4.104391 4.460219 5.084001 18 C 2.256437 2.977981 2.904048 2.963802 3.917931 19 H 2.501956 3.673843 3.568009 3.697226 4.461909 20 O 3.615415 3.619385 3.186493 2.659434 4.198768 21 C 3.776686 2.838195 3.473986 3.359325 4.520103 22 C 2.834102 3.781929 2.915418 2.426682 3.909075 23 O 4.809064 3.309359 4.311775 4.217094 5.278495 6 7 8 9 10 6 C 0.000000 7 H 1.079123 0.000000 8 H 1.084852 1.730565 0.000000 9 H 2.211492 2.496484 2.569205 0.000000 10 H 3.527850 4.201987 4.182122 4.846106 0.000000 11 O 4.313582 4.218329 5.279021 5.580224 3.068050 12 C 2.498103 3.372478 2.922831 2.122206 3.357942 13 H 3.459397 4.267658 3.766921 2.446600 4.226217 14 C 2.901632 3.829852 3.418248 3.357924 2.122068 15 H 3.973416 4.897913 4.438150 4.226137 2.446634 16 C 2.907705 2.966104 3.922973 2.641968 3.687632 17 H 3.569899 3.698212 4.465947 2.587696 4.410380 18 C 3.253632 3.468086 4.296388 3.692118 2.634685 19 H 4.106372 4.461178 5.086714 4.416324 2.581410 20 O 3.187402 2.659918 4.198958 4.043087 4.040301 21 C 2.916942 2.427716 3.911189 2.979296 4.465543 22 C 3.475099 3.359845 4.520438 4.469589 2.975929 23 O 3.408488 2.689228 4.219635 3.068669 5.576033 11 12 13 14 15 11 O 0.000000 12 C 5.110294 0.000000 13 H 6.003138 1.073138 0.000000 14 C 4.455034 1.397463 2.139169 0.000000 15 H 5.005021 2.139096 2.450346 1.073133 0.000000 16 C 3.475884 2.729275 3.296947 3.058627 3.770200 17 H 4.443452 2.767893 2.978780 3.367024 3.914106 18 C 2.436187 3.060131 3.772680 2.726322 3.293678 19 H 2.813663 3.371179 3.919429 2.767588 2.977768 20 O 2.266828 4.446566 5.289809 4.445542 5.288547 21 C 3.415984 3.789008 4.457836 4.188647 5.046286 22 C 1.191115 4.191182 5.049372 3.788993 4.457683 23 O 4.477968 4.453185 5.003143 5.106726 5.999094 16 17 18 19 20 16 C 0.000000 17 H 1.063178 0.000000 18 C 1.373148 2.181234 0.000000 19 H 2.180706 2.640835 1.063205 0.000000 20 O 2.307757 3.279255 2.308138 3.278888 0.000000 21 C 1.480913 2.210914 2.310329 3.306219 1.395589 22 C 2.310233 3.306889 1.481650 2.210982 1.395430 23 O 2.435643 2.813745 3.476118 4.443056 2.266906 21 22 23 21 C 0.000000 22 C 2.289051 0.000000 23 O 1.191207 3.416047 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367908 -1.364578 0.105514 2 6 0 1.377069 1.361183 0.108435 3 6 0 0.939306 -0.780825 1.440829 4 1 0 -0.012752 -1.177603 1.757822 5 1 0 1.668701 -1.127172 2.165238 6 6 0 0.942821 0.778045 1.441785 7 1 0 -0.007943 1.179490 1.757059 8 1 0 1.671882 1.119923 2.168761 9 1 0 1.249920 2.421482 -0.005798 10 1 0 1.237827 -2.424608 -0.007942 11 8 0 -1.823323 -2.235542 0.072941 12 6 0 2.299754 0.694798 -0.654001 13 1 0 2.857484 1.220249 -1.405310 14 6 0 2.295875 -0.702659 -0.654933 15 1 0 2.851060 -1.230088 -1.406734 16 6 0 -0.385298 0.685889 -1.143239 17 1 0 -0.071631 1.318612 -1.937986 18 6 0 -0.386702 -0.687257 -1.141117 19 1 0 -0.077847 -1.322215 -1.936001 20 8 0 -1.966064 0.003947 0.393600 21 6 0 -1.435462 1.146840 -0.206338 22 6 0 -1.440438 -1.142204 -0.204128 23 8 0 -1.812576 2.242412 0.070215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023756 0.9008450 0.6865495 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2930281521 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603587751 A.U. after 11 cycles Convg = 0.3431D-08 -V/T = 2.0019 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 0.000075353 0.000190570 -0.000051484 2 6 -0.000110616 -0.000256798 -0.000092108 3 6 0.000050120 0.000049886 -0.000014910 4 1 -0.000110243 -0.000026900 0.000031042 5 1 0.000027105 -0.000010774 0.000015810 6 6 0.000138340 0.000133624 0.000068771 7 1 -0.000152849 -0.000037748 -0.000111644 8 1 -0.000030292 -0.000002972 0.000013320 9 1 0.000043539 -0.000001798 -0.000014151 10 1 0.000024417 -0.000101637 -0.000000677 11 8 -0.000021336 0.000053830 -0.000047743 12 6 0.000090510 0.000185859 0.000018427 13 1 -0.000033532 -0.000107419 0.000017672 14 6 0.000082495 0.000109585 0.000015704 15 1 -0.000022082 -0.000108119 -0.000038025 16 6 0.000019114 0.000240649 0.000055341 17 1 -0.000058266 -0.000116984 0.000017921 18 6 -0.000113949 0.000023970 0.000062408 19 1 -0.000083239 -0.000126284 -0.000055822 20 8 0.000002997 -0.000164267 -0.000071680 21 6 0.000093257 0.000076397 0.000093115 22 6 0.000090538 0.000020946 0.000097537 23 8 -0.000001381 -0.000023616 -0.000008823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256798 RMS 0.000088076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057710 RMS 0.000016646 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 --- -0.02548 0.00351 0.00907 0.01412 0.01529 Eigenvalues --- 0.01766 0.02143 0.02149 0.02437 0.02633 Eigenvalues --- 0.02964 0.03004 0.03050 0.03108 0.03166 Eigenvalues --- 0.03291 0.03432 0.03561 0.03643 0.03842 Eigenvalues --- 0.04016 0.04148 0.04445 0.04958 0.05279 Eigenvalues --- 0.05379 0.06040 0.06721 0.06770 0.07461 Eigenvalues --- 0.07521 0.07843 0.07974 0.08451 0.08993 Eigenvalues --- 0.09591 0.11268 0.13189 0.13367 0.13542 Eigenvalues --- 0.14943 0.17328 0.17346 0.20003 0.25047 Eigenvalues --- 0.25281 0.27410 0.28452 0.28659 0.29368 Eigenvalues --- 0.30086 0.30573 0.30770 0.33583 0.35448 Eigenvalues --- 0.35449 0.36464 0.36864 0.36865 0.37796 Eigenvalues --- 0.45978 0.90228 0.90276 Eigenvectors required to have negative eigenvalues: R10 R4 R24 R25 R11 1 -0.34153 -0.33662 -0.23763 -0.23232 -0.17570 R5 R12 R6 D161 D157 1 -0.17212 -0.17021 -0.16637 -0.14027 0.14025 RFO step: Lambda0=1.226565893D-08 Lambda=-3.11676930D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050719 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87060 -0.00001 0.00000 -0.00016 -0.00016 2.87044 R2 2.02955 0.00001 0.00000 0.00000 0.00000 2.02955 R3 2.58937 -0.00001 0.00000 -0.00022 -0.00022 2.58914 R4 4.26405 0.00003 0.00000 0.00496 0.00496 4.26901 R5 4.72801 0.00006 0.00000 0.00686 0.00686 4.73487 R6 5.35568 0.00001 0.00000 0.00239 0.00239 5.35807 R7 2.86992 0.00000 0.00000 0.00019 0.00019 2.87011 R8 2.02954 0.00001 0.00000 -0.00001 -0.00001 2.02954 R9 2.58881 0.00000 0.00000 0.00005 0.00005 2.58885 R10 4.27957 -0.00004 0.00000 -0.00265 -0.00265 4.27692 R11 4.73880 0.00000 0.00000 0.00083 0.00083 4.73963 R12 5.36341 -0.00001 0.00000 -0.00142 -0.00142 5.36199 R13 2.03910 -0.00003 0.00000 -0.00002 -0.00002 2.03908 R14 2.04993 0.00000 0.00000 0.00003 0.00003 2.04996 R15 2.94584 -0.00002 0.00000 0.00000 0.00000 2.94584 R16 5.08341 -0.00001 0.00000 -0.00023 -0.00023 5.08318 R17 5.02560 0.00001 0.00000 0.00119 0.00119 5.02679 R18 4.58576 -0.00002 0.00000 0.00092 0.00092 4.58668 R19 2.03925 -0.00004 0.00000 -0.00013 -0.00013 2.03911 R20 2.05007 -0.00001 0.00000 -0.00007 -0.00007 2.05000 R21 5.02652 0.00001 0.00000 0.00081 0.00081 5.02733 R22 4.58772 -0.00003 0.00000 -0.00009 -0.00009 4.58762 R23 5.08191 0.00001 0.00000 0.00062 0.00062 5.08252 R24 4.99260 -0.00004 0.00000 -0.00214 -0.00214 4.99045 R25 4.97883 0.00000 0.00000 0.00336 0.00336 4.98220 R26 2.25088 0.00002 0.00000 0.00008 0.00008 2.25096 R27 2.02794 0.00000 0.00000 0.00000 0.00000 2.02794 R28 2.64082 0.00005 0.00000 0.00031 0.00031 2.64113 R29 5.15758 -0.00002 0.00000 0.00006 0.00006 5.15764 R30 5.23056 0.00003 0.00000 0.00382 0.00382 5.23438 R31 2.02793 0.00000 0.00000 0.00001 0.00001 2.02793 R32 5.15200 -0.00001 0.00000 0.00251 0.00251 5.15451 R33 5.22998 0.00003 0.00000 0.00493 0.00493 5.23492 R34 2.00912 0.00002 0.00000 0.00015 0.00015 2.00926 R35 2.59487 0.00000 0.00000 0.00005 0.00004 2.59492 R36 2.79852 0.00005 0.00000 0.00057 0.00057 2.79909 R37 2.00917 0.00004 0.00000 0.00018 0.00018 2.00934 R38 2.79991 0.00004 0.00000 -0.00025 -0.00025 2.79966 R39 2.63728 0.00003 0.00000 0.00010 0.00010 2.63738 R40 2.63698 -0.00003 0.00000 0.00002 0.00002 2.63700 R41 2.25105 -0.00002 0.00000 -0.00005 -0.00005 2.25100 A1 2.02415 0.00000 0.00000 0.00026 0.00026 2.02440 A2 2.08667 0.00000 0.00000 0.00018 0.00017 2.08684 A3 1.72227 0.00000 0.00000 -0.00062 -0.00062 1.72165 A4 2.15044 0.00000 0.00000 -0.00126 -0.00125 2.14918 A5 1.35544 0.00000 0.00000 -0.00029 -0.00029 1.35515 A6 2.09461 0.00002 0.00000 0.00044 0.00044 2.09505 A7 1.43087 -0.00002 0.00000 -0.00026 -0.00026 1.43060 A8 1.51665 -0.00002 0.00000 -0.00065 -0.00065 1.51601 A9 2.18040 -0.00001 0.00000 -0.00102 -0.00102 2.17938 A10 0.84588 0.00001 0.00000 -0.00086 -0.00085 0.84502 A11 2.02485 -0.00001 0.00000 -0.00048 -0.00048 2.02436 A12 2.08798 -0.00001 0.00000 -0.00054 -0.00054 2.08743 A13 1.71958 0.00002 0.00000 0.00085 0.00085 1.72043 A14 2.14691 0.00002 0.00000 0.00074 0.00074 2.14764 A15 1.35413 0.00001 0.00000 0.00051 0.00051 1.35463 A16 2.09529 0.00001 0.00000 0.00016 0.00016 2.09545 A17 1.43192 0.00000 0.00000 0.00008 0.00008 1.43200 A18 1.51621 -0.00001 0.00000 0.00005 0.00005 1.51626 A19 2.17605 0.00002 0.00000 0.00129 0.00129 2.17734 A20 0.84427 0.00001 0.00000 0.00011 0.00011 0.84438 A21 1.94537 -0.00001 0.00000 0.00019 0.00019 1.94557 A22 1.84898 0.00001 0.00000 0.00020 0.00020 1.84918 A23 1.96512 0.00000 0.00000 0.00002 0.00002 1.96514 A24 1.85426 0.00000 0.00000 -0.00014 -0.00014 1.85411 A25 1.94929 0.00000 0.00000 -0.00022 -0.00022 1.94907 A26 1.89373 0.00000 0.00000 -0.00005 -0.00005 1.89369 A27 2.15853 0.00002 0.00000 -0.00002 -0.00002 2.15851 A28 1.91132 0.00003 0.00000 0.00047 0.00047 1.91179 A29 1.85065 0.00003 0.00000 0.00023 0.00023 1.85088 A30 0.87509 0.00000 0.00000 -0.00004 -0.00004 0.87505 A31 1.96500 0.00001 0.00000 0.00007 0.00007 1.96508 A32 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0.00000 0.00000 -0.00002 -0.00002 -1.45799 D125 2.13080 0.00001 0.00000 -0.00051 -0.00051 2.13029 D126 -2.18752 0.00000 0.00000 -0.00054 -0.00054 -2.18806 D127 2.69628 -0.00001 0.00000 -0.00029 -0.00029 2.69599 D128 0.00186 -0.00001 0.00000 -0.00078 -0.00078 0.00108 D129 1.96673 -0.00002 0.00000 -0.00081 -0.00081 1.96592 D130 1.06919 -0.00001 0.00000 -0.00056 -0.00056 1.06863 D131 -2.69567 0.00000 0.00000 -0.00016 -0.00016 -2.69583 D132 0.00186 -0.00001 0.00000 -0.00078 -0.00078 0.00108 D133 -1.96343 0.00000 0.00000 -0.00065 -0.00065 -1.96408 D134 1.45722 -0.00001 0.00000 0.00015 0.00015 1.45736 D135 -2.12844 -0.00002 0.00000 -0.00047 -0.00047 -2.12891 D136 2.18945 -0.00001 0.00000 -0.00034 -0.00034 2.18911 D137 -1.06807 -0.00001 0.00000 -0.00023 -0.00023 -1.06830 D138 -0.00099 0.00000 0.00000 0.00040 0.00040 -0.00059 D139 -0.01068 0.00001 0.00000 0.00065 0.00065 -0.01004 D140 -0.43885 0.00000 0.00000 0.00055 0.00055 -0.43830 D141 -1.81804 -0.00002 0.00000 -0.00094 -0.00094 -1.81898 D142 1.79679 -0.00001 0.00000 -0.00058 -0.00058 1.79622 D143 0.00777 -0.00001 0.00000 0.00039 0.00039 0.00816 D144 -0.00193 0.00000 0.00000 0.00064 0.00064 -0.00128 D145 -0.43009 -0.00001 0.00000 0.00054 0.00055 -0.42955 D146 -1.80928 -0.00003 0.00000 -0.00095 -0.00095 -1.81022 D147 1.80555 -0.00002 0.00000 -0.00058 -0.00058 1.80497 D148 0.43691 0.00001 0.00000 0.00024 0.00024 0.43716 D149 0.42721 0.00002 0.00000 0.00050 0.00050 0.42771 D150 -0.00095 0.00000 0.00000 0.00040 0.00040 -0.00056 D151 -1.38014 -0.00002 0.00000 -0.00109 -0.00109 -1.38123 D152 2.23469 -0.00001 0.00000 -0.00073 -0.00073 2.23396 D153 1.81232 0.00003 0.00000 0.00287 0.00287 1.81520 D154 1.80262 0.00004 0.00000 0.00313 0.00313 1.80575 D155 1.37445 0.00003 0.00000 0.00303 0.00303 1.37748 D156 -0.00473 0.00001 0.00000 0.00154 0.00154 -0.00319 D157 -2.67309 0.00001 0.00000 0.00190 0.00190 -2.67118 D158 -1.79583 0.00001 0.00000 0.00006 0.00006 -1.79577 D159 -1.80553 0.00002 0.00000 0.00031 0.00031 -1.80522 D160 -2.23370 0.00000 0.00000 0.00021 0.00021 -2.23348 D161 2.67030 -0.00001 0.00000 -0.00128 -0.00128 2.66902 D162 0.00195 -0.00001 0.00000 -0.00092 -0.00092 0.00103 D163 -0.76517 0.00000 0.00000 -0.00015 -0.00015 -0.76532 D164 -2.24696 -0.00001 0.00000 -0.00043 -0.00043 -2.24739 D165 0.87376 0.00001 0.00000 0.00009 0.00009 0.87385 D166 -0.26005 0.00000 0.00000 0.00028 0.00028 -0.25978 D167 -1.74184 0.00000 0.00000 -0.00001 -0.00001 -1.74184 D168 1.37888 0.00001 0.00000 0.00052 0.00052 1.37940 D169 -2.01864 -0.00002 0.00000 -0.00206 -0.00206 -2.02071 D170 2.78276 -0.00002 0.00000 -0.00235 -0.00235 2.78041 D171 -0.37971 -0.00001 0.00000 -0.00182 -0.00182 -0.38153 D172 1.55198 0.00000 0.00000 0.00049 0.00049 1.55247 D173 0.07020 0.00000 0.00000 0.00021 0.00021 0.07041 D174 -3.09227 0.00001 0.00000 0.00074 0.00074 -3.09153 D175 0.76628 0.00000 0.00000 -0.00012 -0.00012 0.76616 D176 -0.87349 0.00001 0.00000 0.00013 0.00013 -0.87336 D177 2.24800 0.00002 0.00000 0.00022 0.00022 2.24822 D178 0.25874 0.00000 0.00000 0.00040 0.00040 0.25913 D179 -1.38103 0.00001 0.00000 0.00064 0.00064 -1.38039 D180 1.74045 0.00002 0.00000 0.00074 0.00074 1.74119 D181 -1.55514 0.00000 0.00000 0.00096 0.00096 -1.55418 D182 3.08828 0.00002 0.00000 0.00120 0.00120 3.08948 D183 -0.07342 0.00002 0.00000 0.00130 0.00130 -0.07212 D184 2.02164 0.00000 0.00000 0.00110 0.00110 2.02274 D185 0.38187 0.00001 0.00000 0.00135 0.00135 0.38321 D186 -2.77983 0.00001 0.00000 0.00144 0.00144 -2.77839 D187 0.11779 0.00001 0.00000 0.00106 0.00106 0.11886 D188 1.08985 0.00000 0.00000 0.00050 0.00050 1.09035 D189 -2.03316 -0.00001 0.00000 0.00004 0.00004 -2.03312 D190 -1.09102 0.00003 0.00000 0.00119 0.00119 -1.08983 D191 -0.11896 0.00002 0.00000 0.00063 0.00063 -0.11833 D192 3.04121 0.00001 0.00000 0.00016 0.00016 3.04138 D193 -0.12063 0.00002 0.00000 0.00046 0.00046 -0.12016 D194 2.03447 0.00001 0.00000 -0.00062 -0.00062 2.03385 D195 -1.08922 0.00000 0.00000 -0.00071 -0.00071 -1.08992 D196 1.08871 -0.00001 0.00000 0.00000 0.00000 1.08871 D197 -3.03938 -0.00002 0.00000 -0.00109 -0.00109 -3.04047 D198 0.12012 -0.00002 0.00000 -0.00117 -0.00117 0.11895 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003760 0.001800 NO RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-1.552326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006683 0.032152 -0.007453 2 6 0 0.007658 0.034324 2.718457 3 6 0 1.408784 -0.003648 0.575734 4 1 0 1.981408 -0.826841 0.177282 5 1 0 1.898172 0.901071 0.231122 6 6 0 1.409250 -0.003217 2.134607 7 1 0 1.980814 -0.826860 2.533707 8 1 0 1.899979 0.901064 2.478532 9 1 0 -0.064849 -0.121539 3.778596 10 1 0 -0.066208 -0.123632 -1.067582 11 8 0 0.875550 -3.037224 -0.884255 12 6 0 -0.984343 0.706255 2.054202 13 1 0 -1.862346 1.027959 2.580741 14 6 0 -0.984747 0.705467 0.656574 15 1 0 -1.863000 1.026783 0.130218 16 6 0 -0.694909 -2.007626 2.040867 17 1 0 -1.545730 -1.934338 2.674309 18 6 0 -0.694000 -2.006618 0.667696 19 1 0 -1.544527 -1.935089 0.033588 20 8 0 1.225221 -3.088959 1.354965 21 6 0 0.501253 -2.751252 2.499359 22 6 0 0.502396 -2.751052 0.210149 23 8 0 0.874123 -3.037006 3.593992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725911 0.000000 3 C 1.518971 2.560441 0.000000 4 H 2.161373 3.330896 1.079032 0.000000 5 H 2.095154 3.242241 1.084792 1.730754 0.000000 6 C 2.560638 1.518799 1.558874 2.199283 2.163339 7 H 3.330554 2.160813 2.199672 2.356426 2.880013 8 H 3.243408 2.095156 2.163427 2.878896 2.247411 9 H 3.789842 1.073985 3.527579 4.201676 4.181357 10 H 1.073991 3.790053 2.211444 2.497383 2.568158 11 O 3.308290 4.813230 3.408591 2.689902 4.219003 12 C 2.384736 1.369961 2.901187 3.829999 3.416206 13 H 3.344197 2.122073 3.972979 4.898097 4.436024 14 C 1.370116 2.384672 2.497672 3.372798 2.920700 15 H 2.122253 3.344147 3.459022 4.268209 3.764624 16 C 2.974650 2.263248 3.253931 3.468412 4.296483 17 H 3.670002 2.508105 4.106182 4.461210 5.086174 18 C 2.259063 2.977145 2.905520 2.964825 3.919771 19 H 2.505588 3.673743 3.570214 3.698794 4.464862 20 O 3.616953 3.618905 3.187483 2.660063 4.199551 21 C 3.778364 2.837441 3.474661 3.359502 4.520591 22 C 2.835367 3.780833 2.916063 2.427168 3.909813 23 O 4.810674 3.309137 4.312424 4.217205 5.278827 6 7 8 9 10 6 C 0.000000 7 H 1.079053 0.000000 8 H 1.084814 1.730693 0.000000 9 H 2.211259 2.496390 2.568351 0.000000 10 H 3.527817 4.201680 4.182202 4.846178 0.000000 11 O 4.313185 4.217793 5.279005 5.579224 3.067497 12 C 2.497820 3.372317 2.921869 2.122321 3.358157 13 H 3.459148 4.267604 3.765852 2.446875 4.226409 14 C 2.901385 3.829648 3.417518 3.358150 2.122224 15 H 3.973172 4.897719 4.437385 4.226422 2.446761 16 C 2.907565 2.965906 3.922432 2.640834 3.688788 17 H 3.571052 3.699025 4.466625 2.588184 4.412413 18 C 3.254091 3.468206 4.296797 3.691484 2.636465 19 H 4.107458 4.461703 5.087841 4.416276 2.584449 20 O 3.188027 2.660347 4.199760 4.042753 4.041001 21 C 2.917053 2.427666 3.911045 2.978642 4.466482 22 C 3.475130 3.359637 4.520702 4.468772 2.976448 23 O 3.408818 2.689556 4.219599 3.068500 5.576938 11 12 13 14 15 11 O 0.000000 12 C 5.109537 0.000000 13 H 6.002332 1.073139 0.000000 14 C 4.454503 1.397628 2.139299 0.000000 15 H 5.004494 2.139273 2.450523 1.073137 0.000000 16 C 3.476025 2.729305 3.296840 3.059600 3.771293 17 H 4.443235 2.769913 2.980638 3.369648 3.916796 18 C 2.436019 3.060454 3.772723 2.727649 3.294991 19 H 2.813167 3.372445 3.920287 2.770199 2.980510 20 O 2.266947 4.446882 5.290049 4.446278 5.289276 21 C 3.416243 3.789395 4.458213 4.189625 5.047381 22 C 1.191158 4.190931 5.049024 3.789250 4.457973 23 O 4.478247 4.453858 5.003887 5.107830 6.000328 16 17 18 19 20 16 C 0.000000 17 H 1.063257 0.000000 18 C 1.373171 2.181093 0.000000 19 H 2.180890 2.640721 1.063300 0.000000 20 O 2.307953 3.279023 2.308075 3.278560 0.000000 21 C 1.481215 2.210904 2.310432 3.306261 1.395641 22 C 2.310357 3.306649 1.481518 2.210625 1.395443 23 O 2.435915 2.813784 3.476192 4.443035 2.266983 21 22 23 21 C 0.000000 22 C 2.289210 0.000000 23 O 1.191180 3.416188 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370408 -1.363791 0.106054 2 6 0 1.374898 1.362116 0.107539 3 6 0 0.940693 -0.780151 1.440963 4 1 0 -0.011092 -1.177659 1.757825 5 1 0 1.670048 -1.125463 2.165929 6 6 0 0.942509 0.778722 1.441496 7 1 0 -0.008625 1.178765 1.757194 8 1 0 1.671742 1.121947 2.167607 9 1 0 1.246898 2.422378 -0.006057 10 1 0 1.240506 -2.423796 -0.007838 11 8 0 -1.820264 -2.237456 0.072801 12 6 0 2.298963 0.696933 -0.654321 13 1 0 2.856034 1.222907 -1.405752 14 6 0 2.296946 -0.700693 -0.654898 15 1 0 2.852679 -1.227614 -1.406654 16 6 0 -0.386206 0.686228 -1.143054 17 1 0 -0.075010 1.319346 -1.938563 18 6 0 -0.386847 -0.686943 -1.141864 19 1 0 -0.078668 -1.321373 -1.937558 20 8 0 -1.966436 0.001916 0.393577 21 6 0 -1.436903 1.145775 -0.205584 22 6 0 -1.439287 -1.143433 -0.204377 23 8 0 -1.815246 2.240788 0.071389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022241 0.9006917 0.6864501 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2395904348 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603589660 A.U. after 10 cycles Convg = 0.8222D-08 -V/T = 2.0019 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 0.000023443 0.000031052 -0.000002015 2 6 -0.000025576 -0.000080413 -0.000045155 3 6 0.000088824 0.000068026 0.000012704 4 1 -0.000132330 -0.000045018 0.000000665 5 1 0.000006094 -0.000005591 0.000003129 6 6 0.000051653 0.000045184 0.000037753 7 1 -0.000099866 -0.000047071 -0.000063379 8 1 -0.000003259 -0.000000317 -0.000008144 9 1 -0.000009334 -0.000030920 -0.000012519 10 1 0.000027247 -0.000037089 0.000005425 11 8 -0.000003693 0.000029313 0.000016254 12 6 0.000050169 0.000103536 -0.000051887 13 1 -0.000034939 -0.000108213 0.000010480 14 6 0.000067652 0.000105894 0.000050931 15 1 -0.000032458 -0.000112213 -0.000018357 16 6 0.000010533 0.000116713 -0.000021660 17 1 -0.000014150 -0.000012085 0.000020510 18 6 -0.000109657 -0.000043173 0.000074630 19 1 -0.000025513 0.000035953 -0.000013832 20 8 0.000058767 -0.000118413 -0.000005961 21 6 0.000052780 0.000064012 -0.000050768 22 6 0.000060184 0.000039191 0.000081404 23 8 -0.000006572 0.000001642 -0.000020206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132330 RMS 0.000054770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069864 RMS 0.000012618 Search for a saddle point. Step number 9 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 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02376 0.00456 0.00836 0.01205 0.01443 Eigenvalues --- 0.01765 0.02144 0.02149 0.02292 0.02549 Eigenvalues --- 0.02875 0.03004 0.03046 0.03056 0.03162 Eigenvalues --- 0.03288 0.03432 0.03519 0.03649 0.03842 Eigenvalues --- 0.04017 0.04151 0.04437 0.04958 0.05281 Eigenvalues --- 0.05328 0.06035 0.06710 0.06762 0.07450 Eigenvalues --- 0.07518 0.07794 0.07965 0.08441 0.08897 Eigenvalues --- 0.09589 0.11274 0.13180 0.13410 0.13542 Eigenvalues --- 0.14936 0.17334 0.17377 0.19978 0.25043 Eigenvalues --- 0.25285 0.27397 0.28458 0.28661 0.29359 Eigenvalues --- 0.30083 0.30575 0.30780 0.33586 0.35448 Eigenvalues --- 0.35449 0.36461 0.36864 0.36865 0.37827 Eigenvalues --- 0.45987 0.90232 0.90270 Eigenvectors required to have negative eigenvalues: R4 R10 R25 R24 R6 1 -0.34360 -0.31884 -0.23768 -0.21599 -0.16743 R5 R12 R11 D161 D157 1 -0.16293 -0.15847 -0.15118 -0.14867 0.14142 RFO step: Lambda0=1.582675356D-08 Lambda=-1.46078940D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031862 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87044 -0.00001 0.00000 -0.00012 -0.00012 2.87032 R2 2.02955 0.00000 0.00000 -0.00002 -0.00002 2.02953 R3 2.58914 0.00001 0.00000 0.00000 0.00000 2.58915 R4 4.26901 0.00001 0.00000 0.00077 0.00077 4.26978 R5 4.73487 0.00001 0.00000 0.00163 0.00163 4.73650 R6 5.35807 0.00001 0.00000 -0.00024 -0.00024 5.35782 R7 2.87011 0.00000 0.00000 0.00005 0.00005 2.87017 R8 2.02954 0.00000 0.00000 0.00001 0.00001 2.02954 R9 2.58885 0.00001 0.00000 0.00012 0.00012 2.58897 R10 4.27692 -0.00002 0.00000 -0.00180 -0.00180 4.27512 R11 4.73963 -0.00001 0.00000 -0.00061 -0.00061 4.73902 R12 5.36199 0.00000 0.00000 -0.00119 -0.00119 5.36080 R13 2.03908 -0.00003 0.00000 -0.00001 -0.00001 2.03906 R14 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R15 2.94584 -0.00004 0.00000 -0.00004 -0.00004 2.94581 R16 5.08318 -0.00002 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2.24882 D178 0.25913 -0.00001 0.00000 0.00027 0.00027 0.25940 D179 -1.38039 0.00000 0.00000 0.00091 0.00091 -1.37949 D180 1.74119 0.00001 0.00000 0.00062 0.00062 1.74181 D181 -1.55418 0.00000 0.00000 0.00044 0.00044 -1.55374 D182 3.08948 0.00000 0.00000 0.00108 0.00108 3.09056 D183 -0.07212 0.00001 0.00000 0.00079 0.00079 -0.07133 D184 2.02274 -0.00001 0.00000 0.00045 0.00045 2.02319 D185 0.38321 0.00000 0.00000 0.00109 0.00109 0.38431 D186 -2.77839 0.00000 0.00000 0.00080 0.00080 -2.77759 D187 0.11886 -0.00001 0.00000 0.00047 0.00047 0.11932 D188 1.09035 -0.00001 0.00000 0.00025 0.00025 1.09060 D189 -2.03312 -0.00002 0.00000 0.00024 0.00024 -2.03288 D190 -1.08983 0.00001 0.00000 0.00096 0.00096 -1.08887 D191 -0.11833 0.00001 0.00000 0.00075 0.00075 -0.11758 D192 3.04138 0.00001 0.00000 0.00074 0.00074 3.04212 D193 -0.12016 0.00001 0.00000 0.00023 0.00023 -0.11993 D194 2.03385 0.00001 0.00000 -0.00051 -0.00051 2.03334 D195 -1.08992 0.00000 0.00000 -0.00025 -0.00025 -1.09017 D196 1.08871 -0.00001 0.00000 -0.00047 -0.00047 1.08824 D197 -3.04047 -0.00001 0.00000 -0.00121 -0.00121 -3.04168 D198 0.11895 -0.00002 0.00000 -0.00095 -0.00095 0.11800 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002479 0.001800 NO RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-7.224820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007045 0.032620 -0.007470 2 6 0 0.007586 0.034040 2.718177 3 6 0 1.409065 -0.003638 0.575724 4 1 0 1.981156 -0.827338 0.177569 5 1 0 1.899071 0.900700 0.230998 6 6 0 1.409321 -0.003197 2.134578 7 1 0 1.980516 -0.827158 2.533464 8 1 0 1.900064 0.900962 2.478730 9 1 0 -0.064998 -0.122143 3.778266 10 1 0 -0.066138 -0.124160 -1.067423 11 8 0 0.875497 -3.035912 -0.884255 12 6 0 -0.984275 0.706445 2.054060 13 1 0 -1.862833 1.026928 2.580424 14 6 0 -0.984534 0.705805 0.656473 15 1 0 -1.863227 1.025954 0.130129 16 6 0 -0.694917 -2.007049 2.041100 17 1 0 -1.545722 -1.934288 2.674667 18 6 0 -0.694271 -2.006282 0.667981 19 1 0 -1.544880 -1.935148 0.033880 20 8 0 1.224942 -3.089154 1.354853 21 6 0 0.501392 -2.750878 2.499318 22 6 0 0.502161 -2.750546 0.210298 23 8 0 0.874610 -3.036388 3.593868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725647 0.000000 3 C 1.518910 2.560404 0.000000 4 H 2.161222 3.330411 1.079026 0.000000 5 H 2.095278 3.242665 1.084790 1.730812 0.000000 6 C 2.560474 1.518827 1.558855 2.199111 2.163447 7 H 3.330187 2.160609 2.199429 2.355895 2.879840 8 H 3.243258 2.095319 2.163519 2.879052 2.247733 9 H 3.789583 1.073988 3.527490 4.201079 4.181733 10 H 1.073981 3.789621 2.211488 2.497174 2.568711 11 O 3.307393 4.812005 3.407480 2.688448 4.217630 12 C 2.384672 1.370025 2.901340 3.829816 3.416866 13 H 3.343993 2.122090 3.973186 4.897782 4.437077 14 C 1.370119 2.384574 2.497828 3.372713 2.921333 15 H 2.122160 3.343924 3.459264 4.268047 3.765733 16 C 2.974834 2.262297 3.253878 3.467828 4.296539 17 H 3.670650 2.507782 4.106548 4.460908 5.086774 18 C 2.259469 2.976377 2.905704 2.964510 3.920066 19 H 2.506450 3.673323 3.570731 3.698759 4.465611 20 O 3.617274 3.618694 3.187688 2.659636 4.199576 21 C 3.778389 2.836813 3.474394 3.358604 4.520266 22 C 2.835238 3.779944 2.915735 2.426360 3.909396 23 O 4.810521 3.308488 4.311892 4.216093 5.278170 6 7 8 9 10 6 C 0.000000 7 H 1.079020 0.000000 8 H 1.084792 1.730857 0.000000 9 H 2.211216 2.496138 2.568464 0.000000 10 H 3.527665 4.201117 4.182346 4.845689 0.000000 11 O 4.312271 4.216689 5.278104 5.577964 3.065702 12 C 2.497874 3.372202 2.921915 2.122384 3.358055 13 H 3.459325 4.267454 3.766377 2.446916 4.226098 14 C 2.901382 3.829437 3.417544 3.358070 2.122288 15 H 3.973228 4.897387 4.437781 4.226187 2.446716 16 C 2.907229 2.965216 3.921986 2.639586 3.688299 17 H 3.571146 3.698652 4.466595 2.587343 4.412365 18 C 3.253975 3.467686 4.296679 3.690507 2.636012 19 H 4.107636 4.461388 5.088069 4.415593 2.584419 20 O 3.188275 2.660196 4.199990 4.042281 4.040482 21 C 2.916697 2.426865 3.910581 2.977709 4.465800 22 C 3.474726 3.358877 4.520335 4.467725 2.975472 23 O 3.408180 2.688528 4.218746 3.067522 5.576173 11 12 13 14 15 11 O 0.000000 12 C 5.108589 0.000000 13 H 6.000760 1.073142 0.000000 14 C 4.453538 1.397587 2.139186 0.000000 15 H 5.002833 2.139194 2.450295 1.073143 0.000000 16 C 3.475983 2.728909 3.295439 3.059517 3.770394 17 H 4.443175 2.770171 2.979637 3.370182 3.916442 18 C 2.435928 3.060099 3.771384 2.727599 3.293964 19 H 2.812984 3.372450 3.919167 2.770603 2.979721 20 O 2.266837 4.447033 5.289472 4.446485 5.288748 21 C 3.416104 3.789266 4.457348 4.189595 5.046676 22 C 1.191159 4.190434 5.047772 3.788891 4.456842 23 O 4.478123 4.453680 5.003119 5.107711 5.999655 16 17 18 19 20 16 C 0.000000 17 H 1.063283 0.000000 18 C 1.373120 2.181042 0.000000 19 H 2.180949 2.640787 1.063334 0.000000 20 O 2.308191 3.279055 2.308199 3.278508 0.000000 21 C 1.481350 2.210937 2.310374 3.306210 1.395620 22 C 2.310329 3.306542 1.481503 2.210515 1.395376 23 O 2.435988 2.813816 3.476107 4.442991 2.266871 21 22 23 21 C 0.000000 22 C 2.289020 0.000000 23 O 1.191154 3.415987 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370999 -1.363300 0.106480 2 6 0 1.373902 1.362345 0.107427 3 6 0 0.940553 -0.779853 1.441169 4 1 0 -0.011449 -1.177419 1.757289 5 1 0 1.669437 -1.125039 2.166663 6 6 0 0.941872 0.779001 1.441555 7 1 0 -0.009630 1.178475 1.756749 8 1 0 1.670806 1.122692 2.167713 9 1 0 1.245241 2.422516 -0.006307 10 1 0 1.240616 -2.423171 -0.008019 11 8 0 -1.818427 -2.238103 0.072792 12 6 0 2.298681 0.697661 -0.654115 13 1 0 2.854605 1.223687 -1.406363 14 6 0 2.297271 -0.699926 -0.654558 15 1 0 2.852260 -1.226607 -1.407041 16 6 0 -0.386052 0.686375 -1.143018 17 1 0 -0.075534 1.319757 -1.938616 18 6 0 -0.386352 -0.686745 -1.142195 19 1 0 -0.078238 -1.321029 -1.938078 20 8 0 -1.966816 0.001094 0.392990 21 6 0 -1.437224 1.145236 -0.205531 22 6 0 -1.438546 -1.143784 -0.204722 23 8 0 -1.815850 2.240019 0.071852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022755 0.9008618 0.6865840 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2795048867 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603590629 A.U. after 10 cycles Convg = 0.5399D-08 -V/T = 2.0019 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 -0.000020929 -0.000076380 -0.000023586 2 6 -0.000010792 -0.000034028 0.000003412 3 6 0.000075385 0.000070452 0.000016238 4 1 -0.000118191 -0.000017788 -0.000024815 5 1 0.000001465 -0.000002120 0.000007173 6 6 0.000001482 0.000016107 0.000024767 7 1 -0.000051020 -0.000019142 -0.000032007 8 1 -0.000000134 -0.000001917 -0.000003053 9 1 -0.000012102 -0.000022115 -0.000012380 10 1 0.000046242 0.000014276 -0.000004295 11 8 -0.000007029 -0.000002731 -0.000020101 12 6 0.000016018 0.000004235 -0.000047884 13 1 -0.000006530 -0.000047672 0.000020821 14 6 0.000041307 0.000048806 0.000037413 15 1 -0.000007987 -0.000054894 -0.000020595 16 6 0.000058831 0.000088056 0.000053958 17 1 -0.000002558 -0.000000368 0.000019600 18 6 -0.000065529 -0.000064633 -0.000030243 19 1 -0.000008054 0.000075829 0.000003887 20 8 0.000014768 -0.000046062 0.000026978 21 6 0.000030061 0.000039068 -0.000035419 22 6 0.000039814 0.000036983 0.000007878 23 8 -0.000014518 -0.000003964 0.000032254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118191 RMS 0.000037600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026732 RMS 0.000007509 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02274 0.00395 0.00747 0.00997 0.01439 Eigenvalues --- 0.01769 0.02138 0.02147 0.02192 0.02523 Eigenvalues --- 0.02825 0.03004 0.03025 0.03058 0.03163 Eigenvalues --- 0.03292 0.03433 0.03509 0.03649 0.03845 Eigenvalues --- 0.04022 0.04154 0.04433 0.04957 0.05281 Eigenvalues --- 0.05308 0.06034 0.06707 0.06761 0.07444 Eigenvalues --- 0.07518 0.07767 0.07962 0.08437 0.08850 Eigenvalues --- 0.09588 0.11282 0.13181 0.13445 0.13545 Eigenvalues --- 0.14932 0.17333 0.17414 0.19961 0.25036 Eigenvalues --- 0.25291 0.27384 0.28467 0.28662 0.29366 Eigenvalues --- 0.30082 0.30572 0.30789 0.33591 0.35448 Eigenvalues --- 0.35449 0.36457 0.36864 0.36865 0.37851 Eigenvalues --- 0.46017 0.90225 0.90262 Eigenvectors required to have negative eigenvalues: R4 R10 R25 R24 R11 1 -0.33827 -0.33209 -0.23483 -0.22431 -0.17067 R12 R6 R5 D161 D185 1 -0.16773 -0.16633 -0.16400 -0.14601 0.14054 RFO step: Lambda0=2.819463739D-09 Lambda=-8.16211757D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034520 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87032 -0.00002 0.00000 -0.00016 -0.00016 2.87016 R2 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02952 R3 2.58915 0.00000 0.00000 -0.00020 -0.00020 2.58895 R4 4.26978 0.00000 0.00000 0.00182 0.00182 4.27160 R5 4.73650 -0.00001 0.00000 0.00057 0.00057 4.73707 R6 5.35782 -0.00001 0.00000 0.00055 0.00055 5.35838 R7 2.87017 -0.00002 0.00000 0.00004 0.00003 2.87020 R8 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 R9 2.58897 0.00000 0.00000 -0.00004 -0.00004 2.58893 R10 4.27512 -0.00001 0.00000 -0.00269 -0.00269 4.27243 R11 4.73902 -0.00001 0.00000 -0.00228 -0.00228 4.73674 R12 5.36080 -0.00001 0.00000 -0.00166 -0.00166 5.35914 R13 2.03906 -0.00002 0.00000 -0.00001 -0.00001 2.03905 R14 2.04996 0.00000 0.00000 0.00001 0.00001 2.04997 R15 2.94581 0.00000 0.00000 -0.00001 -0.00001 2.94579 R16 5.08043 0.00000 0.00000 -0.00203 -0.00203 5.07840 R17 5.02598 0.00001 0.00000 -0.00021 -0.00021 5.02578 R18 4.58516 -0.00002 0.00000 -0.00112 -0.00112 4.58404 R19 2.03905 -0.00001 0.00000 -0.00004 -0.00004 2.03901 R20 2.04996 0.00000 0.00000 -0.00002 -0.00002 2.04993 R21 5.02704 0.00000 0.00000 -0.00086 -0.00086 5.02618 R22 4.58611 -0.00001 0.00000 -0.00172 -0.00172 4.58439 R23 5.08058 0.00000 0.00000 -0.00147 -0.00147 5.07911 R24 4.98809 -0.00002 0.00000 -0.00291 -0.00291 4.98519 R25 4.98134 0.00000 0.00000 0.00158 0.00158 4.98292 R26 2.25096 0.00001 0.00000 0.00003 0.00003 2.25099 R27 2.02794 0.00000 0.00000 0.00001 0.00001 2.02795 R28 2.64106 0.00000 0.00000 0.00011 0.00011 2.64117 R29 5.15689 -0.00002 0.00000 -0.00166 -0.00166 5.15524 R30 5.23486 -0.00001 0.00000 -0.00109 -0.00109 5.23377 R31 2.02795 0.00000 0.00000 0.00001 0.00001 2.02795 R32 5.15442 -0.00001 0.00000 0.00009 0.00009 5.15450 R33 5.23568 -0.00002 0.00000 -0.00127 -0.00127 5.23441 R34 2.00931 0.00001 0.00000 0.00002 0.00002 2.00934 R35 2.59482 0.00003 0.00000 0.00002 0.00002 2.59484 R36 2.79935 0.00000 0.00000 0.00017 0.00017 2.79952 R37 2.00941 0.00001 0.00000 -0.00001 -0.00001 2.00940 R38 2.79964 0.00000 0.00000 -0.00016 -0.00016 2.79948 R39 2.63734 0.00000 0.00000 -0.00007 -0.00007 2.63727 R40 2.63688 0.00001 0.00000 0.00014 0.00014 2.63702 R41 2.25095 0.00002 0.00000 0.00000 0.00000 2.25096 A1 2.02456 -0.00001 0.00000 -0.00005 -0.00006 2.02451 A2 2.08713 -0.00001 0.00000 0.00024 0.00024 2.08736 A3 1.72155 0.00001 0.00000 -0.00041 -0.00041 1.72114 A4 2.14891 0.00001 0.00000 -0.00043 -0.00043 2.14848 A5 1.35501 0.00001 0.00000 -0.00026 -0.00026 1.35475 A6 2.09517 0.00001 0.00000 0.00028 0.00028 2.09544 A7 1.42981 0.00001 0.00000 0.00016 0.00016 1.42997 A8 1.51517 0.00000 0.00000 -0.00019 -0.00019 1.51498 A9 2.17909 0.00000 0.00000 -0.00068 -0.00068 2.17841 A10 0.84490 0.00001 0.00000 -0.00007 -0.00007 0.84484 A11 2.02426 0.00000 0.00000 -0.00007 -0.00007 2.02418 A12 2.08740 -0.00001 0.00000 -0.00009 -0.00009 2.08731 A13 1.72083 0.00000 0.00000 0.00028 0.00028 1.72110 A14 2.14806 0.00001 0.00000 0.00045 0.00045 2.14851 A15 1.35476 0.00000 0.00000 0.00005 0.00005 1.35480 A16 2.09546 0.00001 0.00000 0.00002 0.00002 2.09547 A17 1.43147 -0.00001 0.00000 -0.00051 -0.00051 1.43096 A18 1.51592 0.00000 0.00000 -0.00024 -0.00024 1.51568 A19 2.17784 0.00000 0.00000 0.00051 0.00051 2.17835 A20 0.84457 0.00000 0.00000 0.00030 0.00030 0.84487 A21 1.94543 -0.00002 0.00000 -0.00044 -0.00044 1.94499 A22 1.84942 0.00000 0.00000 0.00022 0.00022 1.84964 A23 1.96503 0.00000 0.00000 0.00002 0.00002 1.96505 A24 1.85421 0.00001 0.00000 0.00001 0.00001 1.85422 A25 1.94886 0.00000 0.00000 0.00019 0.00019 1.94905 A26 1.89386 0.00000 0.00000 0.00001 0.00001 1.89387 A27 2.15892 0.00002 0.00000 0.00061 0.00061 2.15953 A28 1.91251 0.00001 0.00000 0.00029 0.00029 1.91281 A29 1.85138 0.00002 0.00000 0.00047 0.00047 1.85185 A30 0.87534 0.00001 0.00000 0.00025 0.00025 0.87559 A31 1.96503 0.00000 0.00000 0.00003 0.00003 1.96505 A32 1.94468 -0.00001 0.00000 -0.00007 -0.00007 1.94460 A33 1.84956 0.00000 0.00000 0.00004 0.00004 1.84960 A34 1.94932 0.00000 0.00000 -0.00015 -0.00015 1.94917 A35 1.89395 0.00000 0.00000 0.00006 0.00006 1.89401 A36 1.85429 0.00000 0.00000 0.00011 0.00011 1.85440 A37 1.91259 0.00001 0.00000 0.00025 0.00025 1.91284 A38 1.85195 0.00001 0.00000 0.00021 0.00021 1.85216 A39 2.15981 0.00001 0.00000 0.00019 0.00019 2.16000 A40 0.87525 0.00000 0.00000 0.00024 0.00024 0.87549 A41 2.09614 -0.00002 0.00000 -0.00018 -0.00018 2.09596 A42 2.07677 0.00000 0.00000 -0.00002 -0.00002 2.07675 A43 2.08343 0.00001 0.00000 -0.00004 -0.00004 2.08339 A44 1.96719 -0.00001 0.00000 -0.00099 -0.00099 1.96620 A45 1.57967 -0.00002 0.00000 -0.00107 -0.00107 1.57860 A46 1.56561 0.00001 0.00000 0.00050 0.00050 1.56611 A47 1.79626 0.00001 0.00000 0.00071 0.00071 1.79697 A48 2.07679 0.00000 0.00000 0.00005 0.00005 2.07684 A49 2.09611 -0.00002 0.00000 -0.00022 -0.00022 2.09589 A50 2.08344 0.00001 0.00000 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-3.04168 -0.00001 0.00000 -0.00080 -0.00080 -3.04248 D198 0.11800 -0.00001 0.00000 -0.00073 -0.00073 0.11726 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002465 0.001800 NO RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-4.067302D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007404 0.033296 -0.007784 2 6 0 0.007366 0.033487 2.717897 3 6 0 1.409218 -0.003605 0.575639 4 1 0 1.980665 -0.827628 0.177245 5 1 0 1.899898 0.900463 0.231142 6 6 0 1.409208 -0.003441 2.134487 7 1 0 1.980314 -0.827533 2.533168 8 1 0 1.899837 0.900648 2.478942 9 1 0 -0.065263 -0.122829 3.777957 10 1 0 -0.065625 -0.123807 -1.067692 11 8 0 0.875224 -3.035169 -0.884230 12 6 0 -0.984325 0.706170 2.053852 13 1 0 -1.863311 1.025623 2.580137 14 6 0 -0.984363 0.705941 0.656207 15 1 0 -1.863354 1.025227 0.129830 16 6 0 -0.694671 -2.006415 2.041510 17 1 0 -1.545281 -1.933845 2.675381 18 6 0 -0.694509 -2.006234 0.668380 19 1 0 -1.545087 -1.934393 0.034326 20 8 0 1.224751 -3.089200 1.354942 21 6 0 0.501674 -2.750484 2.499530 22 6 0 0.501884 -2.750244 0.210454 23 8 0 0.874979 -3.035852 3.594089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725681 0.000000 3 C 1.518825 2.560436 0.000000 4 H 2.160830 3.330217 1.079020 0.000000 5 H 2.095375 3.243035 1.084797 1.730817 0.000000 6 C 2.560415 1.518846 1.558847 2.199237 2.163456 7 H 3.330141 2.160557 2.199301 2.355923 2.879542 8 H 3.243056 2.095356 2.163548 2.879458 2.247801 9 H 3.789656 1.073982 3.527485 4.200916 4.181971 10 H 1.073974 3.789559 2.211368 2.496505 2.568925 11 O 3.307075 4.810940 3.406868 2.687372 4.217014 12 C 2.384665 1.370003 2.901369 3.829537 3.417421 13 H 3.343893 2.121967 3.973256 4.897406 4.437926 14 C 1.370014 2.384593 2.497835 3.372333 2.921897 15 H 2.121933 3.343835 3.459331 4.267529 3.766682 16 C 2.975388 2.260875 3.253671 3.467339 4.296412 17 H 3.671491 2.506575 4.106557 4.460571 5.086931 18 C 2.260434 2.975501 2.905992 2.964268 3.920588 19 H 2.506751 3.672087 3.570558 3.698146 4.465767 20 O 3.617863 3.618127 3.187826 2.659527 4.199543 21 C 3.778936 2.835934 3.474239 3.358243 4.519959 22 C 2.835531 3.779019 2.915586 2.425768 3.909288 23 O 4.811013 3.307765 4.311725 4.215877 5.277731 6 7 8 9 10 6 C 0.000000 7 H 1.078998 0.000000 8 H 1.084778 1.730903 0.000000 9 H 2.211179 2.496095 2.568377 0.000000 10 H 3.527544 4.200868 4.182244 4.845650 0.000000 11 O 4.311515 4.215862 5.277444 5.576937 3.065108 12 C 2.497809 3.372102 2.921800 2.122370 3.358111 13 H 3.459329 4.267299 3.766582 2.446772 4.226053 14 C 2.901330 3.829339 3.417439 3.358114 2.122355 15 H 3.973219 4.897197 4.437956 4.226109 2.446665 16 C 2.906347 2.964293 3.920948 2.638049 3.688773 17 H 3.570438 3.697834 4.465622 2.585713 4.413187 18 C 3.253655 3.467196 4.296362 3.689530 2.636849 19 H 4.106959 4.460696 5.087349 4.414343 2.584855 20 O 3.188043 2.659742 4.199762 4.041595 4.040765 21 C 2.916011 2.425953 3.909738 2.976637 4.466132 22 C 3.474200 3.358210 4.519881 4.466772 2.975550 23 O 3.407543 2.687748 4.217809 3.066523 5.576464 11 12 13 14 15 11 O 0.000000 12 C 5.107628 0.000000 13 H 5.999287 1.073146 0.000000 14 C 4.452742 1.397645 2.139218 0.000000 15 H 5.001494 2.139240 2.450307 1.073145 0.000000 16 C 3.476040 2.728033 3.293796 3.059388 3.769774 17 H 4.443263 2.769593 2.978031 3.370483 3.916262 18 C 2.435850 3.059519 3.770023 2.727646 3.293325 19 H 2.813069 3.371278 3.917157 2.769930 2.978216 20 O 2.266932 4.446720 5.288572 4.446516 5.288270 21 C 3.416199 3.788836 4.456303 4.189633 5.046269 22 C 1.191174 4.189718 5.046457 3.788515 4.455899 23 O 4.478319 4.453321 5.002190 5.107770 5.999327 16 17 18 19 20 16 C 0.000000 17 H 1.063296 0.000000 18 C 1.373129 2.181079 0.000000 19 H 2.181097 2.641055 1.063330 0.000000 20 O 2.308241 3.278945 2.308190 3.278660 0.000000 21 C 1.481440 2.210848 2.310384 3.306429 1.395582 22 C 2.310367 3.306548 1.481420 2.210594 1.395450 23 O 2.435989 2.813557 3.476086 4.443180 2.266928 21 22 23 21 C 0.000000 22 C 2.289077 0.000000 23 O 1.191155 3.416103 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372222 1.362807 0.107008 2 6 0 -1.372451 -1.362874 0.107197 3 6 0 -0.940749 0.779462 1.441312 4 1 0 0.011166 1.177863 1.756621 5 1 0 -1.669331 1.124014 2.167421 6 6 0 -0.940928 -0.779386 1.441446 7 1 0 0.010945 -1.178059 1.756458 8 1 0 -1.669555 -1.123786 2.167556 9 1 0 -1.243040 -2.422943 -0.006573 10 1 0 -1.242142 2.422706 -0.007501 11 8 0 1.816425 2.239210 0.072414 12 6 0 -2.297918 -0.698865 -0.654060 13 1 0 -2.852720 -1.225190 -1.406934 14 6 0 -2.297691 0.698780 -0.654249 15 1 0 -2.852321 1.225117 -1.407241 16 6 0 0.385977 -0.686587 -1.142652 17 1 0 0.076015 -1.320504 -1.938058 18 6 0 0.385867 0.686542 -1.142532 19 1 0 0.076630 1.320551 -1.938192 20 8 0 1.966984 0.000056 0.392573 21 6 0 1.437750 -1.144563 -0.205264 22 6 0 1.437608 1.144514 -0.205138 23 8 0 1.816953 -2.239109 0.072267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022492 0.9010711 0.6866796 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3140910439 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603591094 A.U. after 17 cycles Convg = 0.3992D-08 -V/T = 2.0019 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 0.000009699 -0.000103429 0.000002396 2 6 0.000057406 0.000008053 0.000014673 3 6 0.000078254 0.000072538 -0.000003864 4 1 -0.000076284 -0.000005187 0.000000620 5 1 -0.000008523 -0.000002015 0.000001865 6 6 0.000005065 0.000014900 0.000015535 7 1 -0.000026796 -0.000005336 -0.000015118 8 1 0.000005717 -0.000000886 -0.000006672 9 1 -0.000015164 -0.000022328 -0.000005912 10 1 0.000025526 0.000026418 -0.000005245 11 8 0.000004206 -0.000018671 0.000008340 12 6 -0.000043449 -0.000013814 -0.000082720 13 1 0.000004736 -0.000001299 0.000012082 14 6 -0.000022279 0.000032182 0.000064561 15 1 -0.000000113 -0.000005271 -0.000007940 16 6 0.000026779 0.000030621 0.000024233 17 1 -0.000012417 -0.000009209 0.000002776 18 6 -0.000030579 -0.000035183 -0.000022047 19 1 -0.000005006 0.000045592 0.000017162 20 8 0.000031181 -0.000025890 0.000024881 21 6 -0.000002264 0.000004232 -0.000057229 22 6 0.000000225 0.000015226 0.000007736 23 8 -0.000005922 -0.000001244 0.000009887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103429 RMS 0.000030511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042587 RMS 0.000005897 Search for a saddle point. Step number 11 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02422 0.00392 0.00710 0.00899 0.01442 Eigenvalues --- 0.01771 0.02119 0.02147 0.02191 0.02506 Eigenvalues --- 0.02800 0.03003 0.03012 0.03057 0.03152 Eigenvalues --- 0.03293 0.03432 0.03508 0.03643 0.03845 Eigenvalues --- 0.04024 0.04145 0.04432 0.04956 0.05282 Eigenvalues --- 0.05308 0.06031 0.06706 0.06768 0.07442 Eigenvalues --- 0.07518 0.07765 0.07959 0.08431 0.08823 Eigenvalues --- 0.09588 0.11287 0.13181 0.13478 0.13550 Eigenvalues --- 0.14929 0.17331 0.17443 0.19956 0.25033 Eigenvalues --- 0.25296 0.27378 0.28473 0.28663 0.29373 Eigenvalues --- 0.30083 0.30571 0.30794 0.33597 0.35448 Eigenvalues --- 0.35449 0.36455 0.36864 0.36866 0.37870 Eigenvalues --- 0.46052 0.90220 0.90253 Eigenvectors required to have negative eigenvalues: R10 R4 R24 R25 R11 1 -0.33999 -0.33936 -0.23232 -0.23121 -0.18236 R5 R12 R6 D161 D157 1 -0.17613 -0.17126 -0.16751 -0.13944 0.13694 RFO step: Lambda0=8.074587688D-09 Lambda=-1.36453205D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009048 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87016 0.00000 0.00000 -0.00002 -0.00002 2.87014 R2 2.02952 0.00000 0.00000 0.00000 0.00000 2.02951 R3 2.58895 0.00003 0.00000 0.00000 0.00000 2.58895 R4 4.27160 -0.00001 0.00000 0.00051 0.00051 4.27211 R5 4.73707 -0.00001 0.00000 -0.00010 -0.00010 4.73697 R6 5.35838 0.00000 0.00000 0.00020 0.00020 5.35858 R7 2.87020 -0.00001 0.00000 0.00000 0.00000 2.87021 R8 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R9 2.58893 0.00003 0.00000 0.00003 0.00003 2.58896 R10 4.27243 0.00000 0.00000 -0.00033 -0.00033 4.27211 R11 4.73674 0.00000 0.00000 -0.00024 -0.00024 4.73650 R12 5.35914 0.00000 0.00000 -0.00023 -0.00023 5.35891 R13 2.03905 -0.00002 0.00000 -0.00002 -0.00002 2.03903 R14 2.04997 -0.00001 0.00000 -0.00001 -0.00001 2.04995 R15 2.94579 -0.00001 0.00000 -0.00001 -0.00001 2.94578 R16 5.07840 0.00000 0.00000 -0.00021 -0.00021 5.07818 R17 5.02578 0.00001 0.00000 0.00015 0.00015 5.02592 R18 4.58404 0.00000 0.00000 -0.00009 -0.00009 4.58394 R19 2.03901 -0.00001 0.00000 -0.00001 -0.00001 2.03900 R20 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R21 5.02618 0.00000 0.00000 -0.00024 -0.00024 5.02594 R22 4.58439 0.00000 0.00000 -0.00031 -0.00031 4.58408 R23 5.07911 0.00000 0.00000 -0.00022 -0.00022 5.07889 R24 4.98519 -0.00001 0.00000 -0.00065 -0.00065 4.98454 R25 4.98292 0.00000 0.00000 0.00074 0.00074 4.98366 R26 2.25099 0.00000 0.00000 -0.00001 -0.00001 2.25099 R27 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R28 2.64117 -0.00004 0.00000 -0.00003 -0.00003 2.64113 R29 5.15524 0.00000 0.00000 -0.00036 -0.00036 5.15488 R30 5.23377 0.00000 0.00000 -0.00029 -0.00029 5.23348 R31 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R32 5.15450 0.00001 0.00000 0.00008 0.00008 5.15459 R33 5.23441 -0.00001 0.00000 -0.00071 -0.00071 5.23370 R34 2.00934 0.00000 0.00000 0.00001 0.00001 2.00934 R35 2.59484 -0.00001 0.00000 -0.00008 -0.00008 2.59476 R36 2.79952 0.00000 0.00000 0.00000 0.00000 2.79951 R37 2.00940 0.00000 0.00000 -0.00002 -0.00002 2.00938 R38 2.79948 0.00001 0.00000 -0.00001 -0.00001 2.79946 R39 2.63727 -0.00002 0.00000 -0.00007 -0.00007 2.63720 R40 2.63702 0.00000 0.00000 0.00004 0.00004 2.63706 R41 2.25096 0.00001 0.00000 0.00000 0.00000 2.25096 A1 2.02451 0.00000 0.00000 -0.00012 -0.00012 2.02439 A2 2.08736 0.00000 0.00000 0.00008 0.00008 2.08744 A3 1.72114 0.00001 0.00000 0.00000 0.00000 1.72114 A4 2.14848 0.00001 0.00000 0.00003 0.00003 2.14851 A5 1.35475 0.00001 0.00000 0.00002 0.00002 1.35478 A6 2.09544 0.00000 0.00000 0.00004 0.00004 2.09549 A7 1.42997 0.00001 0.00000 0.00024 0.00024 1.43022 A8 1.51498 0.00000 0.00000 0.00010 0.00010 1.51508 A9 2.17841 0.00000 0.00000 -0.00018 -0.00018 2.17824 A10 0.84484 0.00000 0.00000 0.00004 0.00004 0.84488 A11 2.02418 0.00000 0.00000 0.00005 0.00005 2.02424 A12 2.08731 0.00000 0.00000 0.00006 0.00006 2.08737 A13 1.72110 0.00001 0.00000 0.00005 0.00005 1.72116 A14 2.14851 0.00001 0.00000 0.00007 0.00007 2.14859 A15 1.35480 0.00000 0.00000 0.00001 0.00001 1.35481 A16 2.09547 0.00000 0.00000 -0.00003 -0.00003 2.09544 A17 1.43096 -0.00001 0.00000 -0.00024 -0.00024 1.43072 A18 1.51568 0.00000 0.00000 -0.00014 -0.00014 1.51553 A19 2.17835 -0.00001 0.00000 -0.00002 -0.00002 2.17833 A20 0.84487 0.00000 0.00000 0.00004 0.00004 0.84491 A21 1.94499 -0.00001 0.00000 -0.00025 -0.00025 1.94474 A22 1.84964 0.00000 0.00000 0.00003 0.00003 1.84967 A23 1.96505 0.00000 0.00000 -0.00001 -0.00001 1.96504 A24 1.85422 0.00001 0.00000 0.00009 0.00009 1.85431 A25 1.94905 0.00000 0.00000 0.00008 0.00008 1.94913 A26 1.89387 0.00000 0.00000 0.00008 0.00008 1.89395 A27 2.15953 0.00002 0.00000 0.00027 0.00027 2.15980 A28 1.91281 0.00001 0.00000 0.00010 0.00010 1.91290 A29 1.85185 0.00001 0.00000 0.00020 0.00020 1.85206 A30 0.87559 0.00000 0.00000 0.00000 0.00000 0.87559 A31 1.96505 0.00000 0.00000 0.00000 0.00000 1.96505 A32 1.94460 0.00000 0.00000 0.00001 0.00001 1.94461 A33 1.84960 0.00001 0.00000 0.00005 0.00005 1.84966 A34 1.94917 0.00000 0.00000 -0.00003 -0.00003 1.94913 A35 1.89401 0.00000 0.00000 -0.00003 -0.00003 1.89398 A36 1.85440 0.00000 0.00000 0.00001 0.00001 1.85442 A37 1.91284 0.00001 0.00000 0.00013 0.00013 1.91297 A38 1.85216 0.00001 0.00000 0.00007 0.00007 1.85223 A39 2.16000 0.00000 0.00000 0.00003 0.00003 2.16003 A40 0.87549 0.00000 0.00000 0.00003 0.00003 0.87552 A41 2.09596 -0.00001 0.00000 -0.00005 -0.00005 2.09590 A42 2.07675 0.00000 0.00000 0.00001 0.00001 2.07676 A43 2.08339 0.00000 0.00000 0.00004 0.00004 2.08343 A44 1.96620 0.00000 0.00000 -0.00017 -0.00017 1.96602 A45 1.57860 0.00000 0.00000 -0.00020 -0.00020 1.57840 A46 1.56611 0.00001 0.00000 0.00013 0.00013 1.56624 A47 1.79697 0.00000 0.00000 0.00017 0.00017 1.79714 A48 2.07684 0.00000 0.00000 -0.00002 -0.00002 2.07682 A49 2.09589 0.00000 0.00000 -0.00003 -0.00003 2.09586 A50 2.08343 0.00001 0.00000 0.00003 0.00003 2.08346 A51 1.56649 0.00000 0.00000 -0.00014 -0.00014 1.56636 A52 1.79740 0.00000 0.00000 -0.00014 -0.00014 1.79726 A53 1.96607 0.00000 0.00000 -0.00014 -0.00014 1.96594 A54 1.57847 0.00000 0.00000 -0.00016 -0.00016 1.57831 A55 1.87446 0.00000 0.00000 0.00008 0.00008 1.87454 A56 0.81261 0.00001 0.00000 0.00008 0.00008 0.81269 A57 1.31784 0.00000 0.00000 -0.00005 -0.00005 1.31780 A58 2.28910 0.00000 0.00000 0.00015 0.00015 2.28925 A59 1.53322 0.00000 0.00000 0.00003 0.00003 1.53325 A60 1.57520 0.00000 0.00000 0.00004 0.00004 1.57524 A61 2.19415 0.00001 0.00000 0.00007 0.00007 2.19422 A62 2.20959 0.00000 0.00000 -0.00003 -0.00003 2.20956 A63 2.08978 0.00001 0.00000 -0.00001 -0.00001 2.08977 A64 1.88509 0.00000 0.00000 -0.00002 -0.00002 1.88507 A65 1.87474 0.00000 0.00000 -0.00009 -0.00009 1.87465 A66 0.81284 0.00001 0.00000 -0.00006 -0.00006 0.81279 A67 2.28964 0.00000 0.00000 -0.00017 -0.00017 2.28947 A68 1.31807 0.00000 0.00000 -0.00015 -0.00015 1.31792 A69 1.53320 0.00000 0.00000 -0.00011 -0.00011 1.53309 A70 1.57538 0.00000 0.00000 -0.00003 -0.00003 1.57535 A71 2.19422 0.00001 0.00000 -0.00010 -0.00010 2.19412 A72 2.20956 -0.00001 0.00000 0.00001 0.00001 2.20957 A73 1.88509 0.00000 0.00000 0.00000 0.00000 1.88509 A74 2.08935 0.00001 0.00000 0.00025 0.00025 2.08960 A75 0.91767 -0.00001 0.00000 0.00002 0.00002 0.91769 A76 1.87974 -0.00001 0.00000 -0.00007 -0.00007 1.87968 A77 1.87961 -0.00001 0.00000 -0.00006 -0.00006 1.87955 A78 1.92336 -0.00001 0.00000 -0.00008 -0.00008 1.92328 A79 0.83259 0.00000 0.00000 0.00005 0.00005 0.83263 A80 1.97330 0.00001 0.00000 0.00007 0.00007 1.97337 A81 1.79164 0.00000 0.00000 -0.00001 -0.00001 1.79163 A82 1.66933 0.00000 0.00000 0.00001 0.00001 1.66934 A83 1.86162 0.00001 0.00000 0.00008 0.00008 1.86170 A84 2.28831 -0.00001 0.00000 -0.00009 -0.00009 2.28822 A85 2.13308 0.00000 0.00000 0.00002 0.00002 2.13310 A86 0.83282 -0.00001 0.00000 -0.00010 -0.00010 0.83272 A87 1.79132 0.00001 0.00000 -0.00004 -0.00004 1.79127 A88 1.97350 0.00000 0.00000 0.00003 0.00003 1.97353 A89 1.66946 -0.00001 0.00000 0.00004 0.00004 1.66949 A90 2.28806 0.00000 0.00000 0.00002 0.00002 2.28808 A91 2.13325 -0.00001 0.00000 -0.00006 -0.00006 2.13318 A92 1.86170 0.00000 0.00000 0.00004 0.00004 1.86174 D1 -0.77057 -0.00001 0.00000 -0.00013 -0.00013 -0.77069 D2 1.23912 -0.00001 0.00000 -0.00013 -0.00013 1.23899 D3 -2.97627 0.00000 0.00000 -0.00002 -0.00002 -2.97629 D4 2.77906 0.00000 0.00000 -0.00015 -0.00015 2.77891 D5 -1.49444 0.00000 0.00000 -0.00015 -0.00015 -1.49460 D6 0.57336 0.00001 0.00000 -0.00004 -0.00004 0.57331 D7 1.03619 -0.00001 0.00000 0.00003 0.00003 1.03622 D8 3.04588 0.00000 0.00000 0.00002 0.00002 3.04590 D9 -1.16951 0.00000 0.00000 0.00013 0.00013 -1.16938 D10 0.93208 0.00000 0.00000 0.00013 0.00013 0.93221 D11 2.94176 0.00000 0.00000 0.00013 0.00013 2.94189 D12 -1.27362 0.00001 0.00000 0.00024 0.00024 -1.27338 D13 0.62883 -0.00001 0.00000 0.00003 0.00003 0.62886 D14 2.63851 0.00000 0.00000 0.00003 0.00003 2.63854 D15 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0.00000 0.00051 0.00051 2.66991 D162 0.00006 0.00000 0.00000 -0.00013 -0.00013 -0.00007 D163 -0.76581 0.00000 0.00000 -0.00008 -0.00008 -0.76589 D164 -2.24856 0.00000 0.00000 -0.00011 -0.00011 -2.24867 D165 0.87282 0.00000 0.00000 -0.00005 -0.00005 0.87277 D166 -0.25944 0.00001 0.00000 0.00002 0.00002 -0.25942 D167 -1.74219 0.00000 0.00000 -0.00001 -0.00001 -1.74220 D168 1.37919 0.00000 0.00000 0.00005 0.00005 1.37924 D169 -2.02153 0.00000 0.00000 -0.00005 -0.00005 -2.02158 D170 2.77891 0.00000 0.00000 -0.00008 -0.00008 2.77883 D171 -0.38290 0.00000 0.00000 -0.00002 -0.00002 -0.38292 D172 1.55312 0.00000 0.00000 0.00009 0.00009 1.55321 D173 0.07038 0.00000 0.00000 0.00006 0.00006 0.07044 D174 -3.09143 0.00000 0.00000 0.00012 0.00012 -3.09131 D175 0.76623 0.00000 0.00000 -0.00017 -0.00017 0.76606 D176 -0.87220 0.00000 0.00000 -0.00012 -0.00012 -0.87232 D177 2.24902 0.00000 0.00000 -0.00006 -0.00006 2.24895 D178 0.25957 -0.00001 0.00000 -0.00004 -0.00004 0.25953 D179 -1.37886 -0.00001 0.00000 0.00001 0.00001 -1.37885 D180 1.74235 0.00000 0.00000 0.00007 0.00007 1.74242 D181 -1.55327 0.00000 0.00000 0.00005 0.00005 -1.55322 D182 3.09149 0.00000 0.00000 0.00010 0.00010 3.09158 D183 -0.07048 0.00000 0.00000 0.00016 0.00016 -0.07033 D184 2.02229 0.00000 0.00000 -0.00047 -0.00047 2.02183 D185 0.38387 0.00000 0.00000 -0.00042 -0.00042 0.38345 D186 -2.77810 0.00000 0.00000 -0.00036 -0.00036 -2.77846 D187 0.11970 -0.00001 0.00000 -0.00006 -0.00006 0.11964 D188 1.09052 -0.00001 0.00000 -0.00008 -0.00008 1.09044 D189 -2.03308 -0.00001 0.00000 -0.00013 -0.00013 -2.03320 D190 -1.08804 0.00000 0.00000 0.00007 0.00007 -1.08797 D191 -0.11722 0.00000 0.00000 0.00005 0.00005 -0.11717 D192 3.04237 0.00000 0.00000 0.00000 0.00000 3.04237 D193 -0.11965 0.00000 0.00000 0.00009 0.00009 -0.11955 D194 2.03301 0.00000 0.00000 0.00000 0.00000 2.03301 D195 -1.09043 0.00000 0.00000 -0.00006 -0.00006 -1.09049 D196 1.08805 0.00000 0.00000 0.00002 0.00002 1.08807 D197 -3.04248 0.00000 0.00000 -0.00007 -0.00007 -3.04256 D198 0.11726 0.00000 0.00000 -0.00013 -0.00013 0.11713 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-6.419089D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5188 -DE/DX = 0.0 ! ! R2 R(1,10) 1.074 -DE/DX = 0.0 ! ! R3 R(1,14) 1.37 -DE/DX = 0.0 ! ! R4 R(1,18) 2.2604 -DE/DX = 0.0 ! ! R5 R(1,19) 2.5068 -DE/DX = 0.0 ! ! R6 R(1,22) 2.8355 -DE/DX = 0.0 ! ! R7 R(2,6) 1.5188 -DE/DX = 0.0 ! ! R8 R(2,9) 1.074 -DE/DX = 0.0 ! ! R9 R(2,12) 1.37 -DE/DX = 0.0 ! ! R10 R(2,16) 2.2609 -DE/DX = 0.0 ! ! R11 R(2,17) 2.5066 -DE/DX = 0.0 ! ! R12 R(2,21) 2.8359 -DE/DX = 0.0 ! ! R13 R(3,4) 1.079 -DE/DX = 0.0 ! ! R14 R(3,5) 1.0848 -DE/DX = 0.0 ! ! R15 R(3,6) 1.5588 -DE/DX = 0.0 ! ! R16 R(4,11) 2.6874 -DE/DX = 0.0 ! ! R17 R(4,20) 2.6595 -DE/DX = 0.0 ! ! R18 R(4,22) 2.4258 -DE/DX = 0.0 ! ! R19 R(6,7) 1.079 -DE/DX = 0.0 ! ! R20 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R21 R(7,20) 2.6597 -DE/DX = 0.0 ! ! R22 R(7,21) 2.426 -DE/DX = 0.0 ! ! R23 R(7,23) 2.6877 -DE/DX = 0.0 ! ! R24 R(9,16) 2.638 -DE/DX = 0.0 ! ! R25 R(10,18) 2.6368 -DE/DX = 0.0 ! ! R26 R(11,22) 1.1912 -DE/DX = 0.0 ! ! R27 R(12,13) 1.0731 -DE/DX = 0.0 ! ! R28 R(12,14) 1.3976 -DE/DX = 0.0 ! ! R29 R(12,16) 2.728 -DE/DX = 0.0 ! ! R30 R(12,17) 2.7696 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0731 -DE/DX = 0.0 ! ! R32 R(14,18) 2.7276 -DE/DX = 0.0 ! ! R33 R(14,19) 2.7699 -DE/DX = 0.0 ! ! R34 R(16,17) 1.0633 -DE/DX = 0.0 ! ! R35 R(16,18) 1.3731 -DE/DX = 0.0 ! ! R36 R(16,21) 1.4814 -DE/DX = 0.0 ! ! R37 R(18,19) 1.0633 -DE/DX = 0.0 ! ! R38 R(18,22) 1.4814 -DE/DX = 0.0 ! ! R39 R(20,21) 1.3956 -DE/DX = 0.0 ! ! R40 R(20,22) 1.3955 -DE/DX = 0.0 ! ! R41 R(21,23) 1.1912 -DE/DX = 0.0 ! ! A1 A(3,1,10) 115.9957 -DE/DX = 0.0 ! ! A2 A(3,1,14) 119.597 -DE/DX = 0.0 ! ! A3 A(3,1,18) 98.6138 -DE/DX = 0.0 ! ! A4 A(3,1,19) 123.099 -DE/DX = 0.0 ! ! A5 A(3,1,22) 77.6216 -DE/DX = 0.0 ! ! A6 A(10,1,14) 120.0601 -DE/DX = 0.0 ! ! A7 A(10,1,19) 81.9314 -DE/DX = 0.0 ! ! A8 A(10,1,22) 86.8022 -DE/DX = 0.0 ! ! A9 A(14,1,22) 124.8139 -DE/DX = 0.0 ! ! A10 A(19,1,22) 48.4055 -DE/DX = 0.0 ! ! A11 A(6,2,9) 115.9771 -DE/DX = 0.0 ! ! A12 A(6,2,12) 119.5943 -DE/DX = 0.0 ! ! A13 A(6,2,16) 98.612 -DE/DX = 0.0 ! ! A14 A(6,2,17) 123.1008 -DE/DX = 0.0 ! ! A15 A(6,2,21) 77.6244 -DE/DX = 0.0 ! ! A16 A(9,2,12) 120.0618 -DE/DX = 0.0 ! ! A17 A(9,2,17) 81.9878 -DE/DX = 0.0 ! ! A18 A(9,2,21) 86.8419 -DE/DX = 0.0 ! ! A19 A(12,2,21) 124.8102 -DE/DX = 0.0 ! ! A20 A(17,2,21) 48.4077 -DE/DX = 0.0 ! ! A21 A(1,3,4) 111.4399 -DE/DX = 0.0 ! ! A22 A(1,3,5) 105.9764 -DE/DX = 0.0 ! ! A23 A(1,3,6) 112.5891 -DE/DX = 0.0 ! ! A24 A(4,3,5) 106.239 -DE/DX = 0.0 ! ! A25 A(4,3,6) 111.6726 -DE/DX = 0.0 ! ! A26 A(5,3,6) 108.5109 -DE/DX = 0.0 ! ! A27 A(3,4,11) 123.7321 -DE/DX = 0.0 ! ! A28 A(3,4,20) 109.5957 -DE/DX = 0.0 ! ! A29 A(3,4,22) 106.1034 -DE/DX = 0.0 ! ! A30 A(11,4,20) 50.1678 -DE/DX = 0.0 ! ! A31 A(2,6,3) 112.5893 -DE/DX = 0.0 ! ! A32 A(2,6,7) 111.4175 -DE/DX = 0.0 ! ! A33 A(2,6,8) 105.9745 -DE/DX = 0.0 ! ! A34 A(3,6,7) 111.6792 -DE/DX = 0.0 ! ! A35 A(3,6,8) 108.519 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.2495 -DE/DX = 0.0 ! ! A37 A(6,7,20) 109.5974 -DE/DX = 0.0 ! ! A38 A(6,7,21) 106.1209 -DE/DX = 0.0 ! ! A39 A(6,7,23) 123.7587 -DE/DX = 0.0 ! ! A40 A(20,7,23) 50.1618 -DE/DX = 0.0 ! ! A41 A(2,12,13) 120.0895 -DE/DX = 0.0 ! ! A42 A(2,12,14) 118.9891 -DE/DX = 0.0 ! ! A43 A(13,12,14) 119.3695 -DE/DX = 0.0 ! ! A44 A(13,12,16) 112.6549 -DE/DX = 0.0 ! ! A45 A(13,12,17) 90.447 -DE/DX = 0.0 ! ! A46 A(14,12,16) 89.7316 -DE/DX = 0.0 ! ! A47 A(14,12,17) 102.9588 -DE/DX = 0.0 ! ! A48 A(1,14,12) 118.9942 -DE/DX = 0.0 ! ! A49 A(1,14,15) 120.0855 -DE/DX = 0.0 ! ! A50 A(12,14,15) 119.3717 -DE/DX = 0.0 ! ! A51 A(12,14,18) 89.7535 -DE/DX = 0.0 ! ! A52 A(12,14,19) 102.9837 -DE/DX = 0.0 ! ! A53 A(15,14,18) 112.6478 -DE/DX = 0.0 ! ! A54 A(15,14,19) 90.4396 -DE/DX = 0.0 ! ! A55 A(2,16,18) 107.3985 -DE/DX = 0.0 ! ! A56 A(9,16,12) 46.5588 -DE/DX = 0.0 ! ! A57 A(9,16,17) 75.5069 -DE/DX = 0.0 ! ! A58 A(9,16,18) 131.1559 -DE/DX = 0.0 ! ! A59 A(9,16,21) 87.8473 -DE/DX = 0.0 ! ! A60 A(12,16,18) 90.2524 -DE/DX = 0.0 ! ! A61 A(12,16,21) 125.7156 -DE/DX = 0.0 ! ! A62 A(17,16,18) 126.5999 -DE/DX = 0.0 ! ! A63 A(17,16,21) 119.7354 -DE/DX = 0.0 ! ! A64 A(18,16,21) 108.0076 -DE/DX = 0.0 ! ! A65 A(1,18,16) 107.4147 -DE/DX = 0.0 ! ! A66 A(10,18,14) 46.5724 -DE/DX = 0.0 ! ! A67 A(10,18,16) 131.1864 -DE/DX = 0.0 ! ! A68 A(10,18,19) 75.5199 -DE/DX = 0.0 ! ! A69 A(10,18,22) 87.8457 -DE/DX = 0.0 ! ! A70 A(14,18,16) 90.2625 -DE/DX = 0.0 ! ! A71 A(14,18,22) 125.7196 -DE/DX = 0.0 ! ! A72 A(16,18,19) 126.5987 -DE/DX = 0.0 ! ! A73 A(16,18,22) 108.0076 -DE/DX = 0.0 ! ! A74 A(19,18,22) 119.7109 -DE/DX = 0.0 ! ! A75 A(4,20,7) 52.5786 -DE/DX = 0.0 ! ! A76 A(4,20,21) 107.7014 -DE/DX = 0.0 ! ! A77 A(7,20,22) 107.6936 -DE/DX = 0.0 ! ! A78 A(21,20,22) 110.2005 -DE/DX = 0.0 ! ! A79 A(2,21,7) 47.7038 -DE/DX = 0.0 ! ! A80 A(2,21,20) 113.0615 -DE/DX = 0.0 ! ! A81 A(2,21,23) 102.6534 -DE/DX = 0.0 ! ! A82 A(7,21,16) 95.6458 -DE/DX = 0.0 ! ! A83 A(16,21,20) 106.663 -DE/DX = 0.0 ! ! A84 A(16,21,23) 131.1106 -DE/DX = 0.0 ! ! A85 A(20,21,23) 122.2164 -DE/DX = 0.0 ! ! A86 A(1,22,4) 47.717 -DE/DX = 0.0 ! ! A87 A(1,22,11) 102.6349 -DE/DX = 0.0 ! ! A88 A(1,22,20) 113.0731 -DE/DX = 0.0 ! ! A89 A(4,22,18) 95.6527 -DE/DX = 0.0 ! ! A90 A(11,22,18) 131.0961 -DE/DX = 0.0 ! ! A91 A(11,22,20) 122.2261 -DE/DX = 0.0 ! ! A92 A(18,22,20) 106.6676 -DE/DX = 0.0 ! ! D1 D(10,1,3,4) -44.1504 -DE/DX = 0.0 ! ! D2 D(10,1,3,5) 70.9962 -DE/DX = 0.0 ! ! D3 D(10,1,3,6) -170.5278 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) 159.2282 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) -85.6252 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) 32.8508 -DE/DX = 0.0 ! ! D7 D(18,1,3,4) 59.3694 -DE/DX = 0.0 ! ! D8 D(18,1,3,5) 174.5159 -DE/DX = 0.0 ! ! D9 D(18,1,3,6) -67.008 -DE/DX = 0.0 ! ! D10 D(19,1,3,4) 53.4041 -DE/DX = 0.0 ! ! D11 D(19,1,3,5) 168.5507 -DE/DX = 0.0 ! ! D12 D(19,1,3,6) -72.9733 -DE/DX = 0.0 ! ! D13 D(22,1,3,4) 36.0291 -DE/DX = 0.0 ! ! D14 D(22,1,3,5) 151.1757 -DE/DX = 0.0 ! ! D15 D(22,1,3,6) -90.3483 -DE/DX = 0.0 ! ! D16 D(3,1,14,12) -34.9274 -DE/DX = 0.0 ! ! D17 D(3,1,14,15) 159.3489 -DE/DX = 0.0 ! ! D18 D(10,1,14,12) 169.4084 -DE/DX = 0.0 ! ! D19 D(10,1,14,15) 3.6848 -DE/DX = 0.0 ! ! D20 D(22,1,14,12) 60.5066 -DE/DX = 0.0 ! ! D21 D(22,1,14,15) -105.217 -DE/DX = 0.0 ! ! D22 D(3,1,18,16) 62.9623 -DE/DX = 0.0 ! ! D23 D(3,1,22,4) -19.2187 -DE/DX = 0.0 ! ! D24 D(3,1,22,11) -96.3137 -DE/DX = 0.0 ! ! D25 D(3,1,22,20) 37.2772 -DE/DX = 0.0 ! ! D26 D(10,1,22,4) 98.2779 -DE/DX = 0.0 ! ! D27 D(10,1,22,11) 21.1829 -DE/DX = 0.0 ! ! D28 D(10,1,22,20) 154.7738 -DE/DX = 0.0 ! ! D29 D(14,1,22,4) -136.8174 -DE/DX = 0.0 ! ! D30 D(14,1,22,11) 146.0876 -DE/DX = 0.0 ! ! D31 D(14,1,22,20) -80.3215 -DE/DX = 0.0 ! ! D32 D(19,1,22,4) -179.6761 -DE/DX = 0.0 ! ! D33 D(19,1,22,11) 103.2289 -DE/DX = 0.0 ! ! D34 D(19,1,22,20) -123.1802 -DE/DX = 0.0 ! ! D35 D(9,2,6,3) 170.5642 -DE/DX = 0.0 ! ! D36 D(9,2,6,7) 44.1958 -DE/DX = 0.0 ! ! D37 D(9,2,6,8) -70.9509 -DE/DX = 0.0 ! ! D38 D(12,2,6,3) -32.8642 -DE/DX = 0.0 ! ! D39 D(12,2,6,7) -159.2326 -DE/DX = 0.0 ! ! D40 D(12,2,6,8) 85.6207 -DE/DX = 0.0 ! ! D41 D(16,2,6,3) 66.9935 -DE/DX = 0.0 ! ! D42 D(16,2,6,7) -59.3749 -DE/DX = 0.0 ! ! D43 D(16,2,6,8) -174.5216 -DE/DX = 0.0 ! ! D44 D(17,2,6,3) 72.9471 -DE/DX = 0.0 ! ! D45 D(17,2,6,7) -53.4212 -DE/DX = 0.0 ! ! D46 D(17,2,6,8) -168.5679 -DE/DX = 0.0 ! ! D47 D(21,2,6,3) 90.3317 -DE/DX = 0.0 ! ! D48 D(21,2,6,7) -36.0367 -DE/DX = 0.0 ! ! D49 D(21,2,6,8) -151.1834 -DE/DX = 0.0 ! ! D50 D(6,2,12,13) -159.3423 -DE/DX = 0.0 ! ! D51 D(6,2,12,14) 34.949 -DE/DX = 0.0 ! ! D52 D(9,2,12,13) -3.7348 -DE/DX = 0.0 ! ! D53 D(9,2,12,14) -169.4436 -DE/DX = 0.0 ! ! D54 D(21,2,12,13) 105.2243 -DE/DX = 0.0 ! ! D55 D(21,2,12,14) -60.4844 -DE/DX = 0.0 ! ! D56 D(6,2,16,18) -62.955 -DE/DX = 0.0 ! ! D57 D(6,2,21,7) 19.2277 -DE/DX = 0.0 ! ! D58 D(6,2,21,20) -37.2696 -DE/DX = 0.0 ! ! D59 D(6,2,21,23) 96.3152 -DE/DX = 0.0 ! ! D60 D(9,2,21,7) -98.2383 -DE/DX = 0.0 ! ! D61 D(9,2,21,20) -154.7355 -DE/DX = 0.0 ! ! D62 D(9,2,21,23) -21.1508 -DE/DX = 0.0 ! ! D63 D(12,2,21,7) 136.8244 -DE/DX = 0.0 ! ! D64 D(12,2,21,20) 80.3271 -DE/DX = 0.0 ! ! D65 D(12,2,21,23) -146.0881 -DE/DX = 0.0 ! ! D66 D(17,2,21,7) 179.6753 -DE/DX = 0.0 ! ! D67 D(17,2,21,20) 123.178 -DE/DX = 0.0 ! ! D68 D(17,2,21,23) -103.2372 -DE/DX = 0.0 ! ! D69 D(1,3,4,11) -22.6477 -DE/DX = 0.0 ! ! D70 D(1,3,4,20) -77.2076 -DE/DX = 0.0 ! ! D71 D(1,3,4,22) -44.3467 -DE/DX = 0.0 ! ! D72 D(5,3,4,11) -137.6322 -DE/DX = 0.0 ! ! D73 D(5,3,4,20) 167.808 -DE/DX = 0.0 ! ! D74 D(5,3,4,22) -159.3311 -DE/DX = 0.0 ! ! D75 D(6,3,4,11) 104.231 -DE/DX = 0.0 ! ! D76 D(6,3,4,20) 49.6712 -DE/DX = 0.0 ! ! D77 D(6,3,4,22) 82.5321 -DE/DX = 0.0 ! ! D78 D(1,3,6,2) 0.0039 -DE/DX = 0.0 ! ! D79 D(1,3,6,7) 126.2316 -DE/DX = 0.0 ! ! D80 D(1,3,6,8) -116.9784 -DE/DX = 0.0 ! ! D81 D(4,3,6,2) -126.2484 -DE/DX = 0.0 ! ! D82 D(4,3,6,7) -0.0207 -DE/DX = 0.0 ! ! D83 D(4,3,6,8) 116.7693 -DE/DX = 0.0 ! ! D84 D(5,3,6,2) 116.9832 -DE/DX = 0.0 ! ! D85 D(5,3,6,7) -116.7891 -DE/DX = 0.0 ! ! D86 D(5,3,6,8) 0.0009 -DE/DX = 0.0 ! ! D87 D(3,4,20,7) -52.1883 -DE/DX = 0.0 ! ! D88 D(3,4,20,21) -15.5728 -DE/DX = 0.0 ! ! D89 D(11,4,20,7) -170.2643 -DE/DX = 0.0 ! ! D90 D(11,4,20,21) -133.6488 -DE/DX = 0.0 ! ! D91 D(3,4,22,1) 28.103 -DE/DX = 0.0 ! ! D92 D(3,4,22,18) 4.831 -DE/DX = 0.0 ! ! D93 D(2,6,7,20) 77.2311 -DE/DX = 0.0 ! ! D94 D(2,6,7,21) 44.3661 -DE/DX = 0.0 ! ! D95 D(2,6,7,23) 22.6786 -DE/DX = 0.0 ! ! D96 D(3,6,7,20) -49.6355 -DE/DX = 0.0 ! ! D97 D(3,6,7,21) -82.5005 -DE/DX = 0.0 ! ! D98 D(3,6,7,23) -104.188 -DE/DX = 0.0 ! ! D99 D(8,6,7,20) -167.792 -DE/DX = 0.0 ! ! D100 D(8,6,7,21) 159.3429 -DE/DX = 0.0 ! ! D101 D(8,6,7,23) 137.6554 -DE/DX = 0.0 ! ! D102 D(6,7,20,4) 52.1742 -DE/DX = 0.0 ! ! D103 D(6,7,20,22) 15.5442 -DE/DX = 0.0 ! ! D104 D(23,7,20,4) 170.2839 -DE/DX = 0.0 ! ! D105 D(23,7,20,22) 133.6538 -DE/DX = 0.0 ! ! D106 D(6,7,21,2) -28.1207 -DE/DX = 0.0 ! ! D107 D(6,7,21,16) -4.8518 -DE/DX = 0.0 ! ! D108 D(2,12,14,1) -0.0131 -DE/DX = 0.0 ! ! D109 D(2,12,14,15) 165.8139 -DE/DX = 0.0 ! ! D110 D(2,12,14,18) 49.7453 -DE/DX = 0.0 ! ! D111 D(2,12,14,19) 67.8352 -DE/DX = 0.0 ! ! D112 D(13,12,14,1) -165.8262 -DE/DX = 0.0 ! ! D113 D(13,12,14,15) 0.0008 -DE/DX = 0.0 ! ! D114 D(13,12,14,18) -116.0678 -DE/DX = 0.0 ! ! D115 D(13,12,14,19) -97.9778 -DE/DX = 0.0 ! ! D116 D(16,12,14,1) -49.7635 -DE/DX = 0.0 ! ! D117 D(16,12,14,15) 116.0635 -DE/DX = 0.0 ! ! D118 D(16,12,14,18) -0.0051 -DE/DX = 0.0 ! ! D119 D(16,12,14,19) 18.0849 -DE/DX = 0.0 ! ! D120 D(17,12,14,1) -67.8544 -DE/DX = 0.0 ! ! D121 D(17,12,14,15) 97.9726 -DE/DX = 0.0 ! ! D122 D(17,12,14,18) -18.096 -DE/DX = 0.0 ! ! D123 D(17,12,14,19) -0.006 -DE/DX = 0.0 ! ! D124 D(13,12,16,9) -83.5668 -DE/DX = 0.0 ! ! D125 D(13,12,16,18) 121.9815 -DE/DX = 0.0 ! ! D126 D(13,12,16,21) -125.4415 -DE/DX = 0.0 ! ! D127 D(14,12,16,9) 154.4618 -DE/DX = 0.0 ! ! D128 D(14,12,16,18) 0.0101 -DE/DX = 0.0 ! ! D129 D(14,12,16,21) 112.5871 -DE/DX = 0.0 ! ! D130 D(16,12,17,2) 61.2193 -DE/DX = 0.0 ! ! D131 D(12,14,18,10) -154.4664 -DE/DX = 0.0 ! ! D132 D(12,14,18,16) 0.0101 -DE/DX = 0.0 ! ! D133 D(12,14,18,22) -112.576 -DE/DX = 0.0 ! ! D134 D(15,14,18,10) 83.5509 -DE/DX = 0.0 ! ! D135 D(15,14,18,16) -121.9726 -DE/DX = 0.0 ! ! D136 D(15,14,18,22) 125.4413 -DE/DX = 0.0 ! ! D137 D(18,14,19,1) -61.2197 -DE/DX = 0.0 ! ! D138 D(2,16,18,1) -0.0024 -DE/DX = 0.0 ! ! D139 D(2,16,18,10) -0.5222 -DE/DX = 0.0 ! ! D140 D(2,16,18,14) -25.0924 -DE/DX = 0.0 ! ! D141 D(2,16,18,19) -104.1705 -DE/DX = 0.0 ! ! D142 D(2,16,18,22) 102.8876 -DE/DX = 0.0 ! ! D143 D(9,16,18,1) 0.5091 -DE/DX = 0.0 ! ! D144 D(9,16,18,10) -0.0108 -DE/DX = 0.0 ! ! D145 D(9,16,18,14) -24.5809 -DE/DX = 0.0 ! ! D146 D(9,16,18,19) -103.659 -DE/DX = 0.0 ! ! D147 D(9,16,18,22) 103.399 -DE/DX = 0.0 ! ! D148 D(12,16,18,1) 25.0849 -DE/DX = 0.0 ! ! D149 D(12,16,18,10) 24.565 -DE/DX = 0.0 ! ! D150 D(12,16,18,14) -0.0052 -DE/DX = 0.0 ! ! D151 D(12,16,18,19) -79.0832 -DE/DX = 0.0 ! ! D152 D(12,16,18,22) 127.9748 -DE/DX = 0.0 ! ! D153 D(17,16,18,1) 104.1075 -DE/DX = 0.0 ! ! D154 D(17,16,18,10) 103.5876 -DE/DX = 0.0 ! ! D155 D(17,16,18,14) 79.0174 -DE/DX = 0.0 ! ! D156 D(17,16,18,19) -0.0606 -DE/DX = 0.0 ! ! D157 D(17,16,18,22) -153.0026 -DE/DX = 0.0 ! ! D158 D(21,16,18,1) -102.8865 -DE/DX = 0.0 ! ! D159 D(21,16,18,10) -103.4064 -DE/DX = 0.0 ! ! D160 D(21,16,18,14) -127.9766 -DE/DX = 0.0 ! ! D161 D(21,16,18,19) 152.9454 -DE/DX = 0.0 ! ! D162 D(21,16,18,22) 0.0034 -DE/DX = 0.0 ! ! D163 D(9,16,21,7) -43.8778 -DE/DX = 0.0 ! ! D164 D(9,16,21,20) -128.8329 -DE/DX = 0.0 ! ! D165 D(9,16,21,23) 50.0089 -DE/DX = 0.0 ! ! D166 D(12,16,21,7) -14.865 -DE/DX = 0.0 ! ! D167 D(12,16,21,20) -99.8202 -DE/DX = 0.0 ! ! D168 D(12,16,21,23) 79.0217 -DE/DX = 0.0 ! ! D169 D(17,16,21,7) -115.8253 -DE/DX = 0.0 ! ! D170 D(17,16,21,20) 159.2195 -DE/DX = 0.0 ! ! D171 D(17,16,21,23) -21.9386 -DE/DX = 0.0 ! ! D172 D(18,16,21,7) 88.9875 -DE/DX = 0.0 ! ! D173 D(18,16,21,20) 4.0323 -DE/DX = 0.0 ! ! D174 D(18,16,21,23) -177.1258 -DE/DX = 0.0 ! ! D175 D(10,18,22,4) 43.9017 -DE/DX = 0.0 ! ! D176 D(10,18,22,11) -49.9733 -DE/DX = 0.0 ! ! D177 D(10,18,22,20) 128.8592 -DE/DX = 0.0 ! ! D178 D(14,18,22,4) 14.8721 -DE/DX = 0.0 ! ! D179 D(14,18,22,11) -79.0029 -DE/DX = 0.0 ! ! D180 D(14,18,22,20) 99.8295 -DE/DX = 0.0 ! ! D181 D(16,18,22,4) -88.9959 -DE/DX = 0.0 ! ! D182 D(16,18,22,11) 177.1291 -DE/DX = 0.0 ! ! D183 D(16,18,22,20) -4.0385 -DE/DX = 0.0 ! ! D184 D(19,18,22,4) 115.8689 -DE/DX = 0.0 ! ! D185 D(19,18,22,11) 21.9939 -DE/DX = 0.0 ! ! D186 D(19,18,22,20) -159.1736 -DE/DX = 0.0 ! ! D187 D(4,20,21,2) 6.8582 -DE/DX = 0.0 ! ! D188 D(4,20,21,16) 62.482 -DE/DX = 0.0 ! ! D189 D(4,20,21,23) -116.4867 -DE/DX = 0.0 ! ! D190 D(22,20,21,2) -62.3401 -DE/DX = 0.0 ! ! D191 D(22,20,21,16) -6.7164 -DE/DX = 0.0 ! ! D192 D(22,20,21,23) 174.315 -DE/DX = 0.0 ! ! D193 D(7,20,22,1) -6.8552 -DE/DX = 0.0 ! ! D194 D(7,20,22,11) 116.4829 -DE/DX = 0.0 ! ! D195 D(7,20,22,18) -62.477 -DE/DX = 0.0 ! ! D196 D(21,20,22,1) 62.3404 -DE/DX = 0.0 ! ! D197 D(21,20,22,11) -174.3215 -DE/DX = 0.0 ! ! D198 D(21,20,22,18) 6.7186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007404 0.033296 -0.007784 2 6 0 0.007366 0.033487 2.717897 3 6 0 1.409218 -0.003605 0.575639 4 1 0 1.980665 -0.827628 0.177245 5 1 0 1.899898 0.900463 0.231142 6 6 0 1.409208 -0.003441 2.134487 7 1 0 1.980314 -0.827533 2.533168 8 1 0 1.899837 0.900648 2.478942 9 1 0 -0.065263 -0.122829 3.777957 10 1 0 -0.065625 -0.123807 -1.067692 11 8 0 0.875224 -3.035169 -0.884230 12 6 0 -0.984325 0.706170 2.053852 13 1 0 -1.863311 1.025623 2.580137 14 6 0 -0.984363 0.705941 0.656207 15 1 0 -1.863354 1.025227 0.129830 16 6 0 -0.694671 -2.006415 2.041510 17 1 0 -1.545281 -1.933845 2.675381 18 6 0 -0.694509 -2.006234 0.668380 19 1 0 -1.545087 -1.934393 0.034326 20 8 0 1.224751 -3.089200 1.354942 21 6 0 0.501674 -2.750484 2.499530 22 6 0 0.501884 -2.750244 0.210454 23 8 0 0.874979 -3.035852 3.594089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725681 0.000000 3 C 1.518825 2.560436 0.000000 4 H 2.160830 3.330217 1.079020 0.000000 5 H 2.095375 3.243035 1.084797 1.730817 0.000000 6 C 2.560415 1.518846 1.558847 2.199237 2.163456 7 H 3.330141 2.160557 2.199301 2.355923 2.879542 8 H 3.243056 2.095356 2.163548 2.879458 2.247801 9 H 3.789656 1.073982 3.527485 4.200916 4.181971 10 H 1.073974 3.789559 2.211368 2.496505 2.568925 11 O 3.307075 4.810940 3.406868 2.687372 4.217014 12 C 2.384665 1.370003 2.901369 3.829537 3.417421 13 H 3.343893 2.121967 3.973256 4.897406 4.437926 14 C 1.370014 2.384593 2.497835 3.372333 2.921897 15 H 2.121933 3.343835 3.459331 4.267529 3.766682 16 C 2.975388 2.260875 3.253671 3.467339 4.296412 17 H 3.671491 2.506575 4.106557 4.460571 5.086931 18 C 2.260434 2.975501 2.905992 2.964268 3.920588 19 H 2.506751 3.672087 3.570558 3.698146 4.465767 20 O 3.617863 3.618127 3.187826 2.659527 4.199543 21 C 3.778936 2.835934 3.474239 3.358243 4.519959 22 C 2.835531 3.779019 2.915586 2.425768 3.909288 23 O 4.811013 3.307765 4.311725 4.215877 5.277731 6 7 8 9 10 6 C 0.000000 7 H 1.078998 0.000000 8 H 1.084778 1.730903 0.000000 9 H 2.211179 2.496095 2.568377 0.000000 10 H 3.527544 4.200868 4.182244 4.845650 0.000000 11 O 4.311515 4.215862 5.277444 5.576937 3.065108 12 C 2.497809 3.372102 2.921800 2.122370 3.358111 13 H 3.459329 4.267299 3.766582 2.446772 4.226053 14 C 2.901330 3.829339 3.417439 3.358114 2.122355 15 H 3.973219 4.897197 4.437956 4.226109 2.446665 16 C 2.906347 2.964293 3.920948 2.638049 3.688773 17 H 3.570438 3.697834 4.465622 2.585713 4.413187 18 C 3.253655 3.467196 4.296362 3.689530 2.636849 19 H 4.106959 4.460696 5.087349 4.414343 2.584855 20 O 3.188043 2.659742 4.199762 4.041595 4.040765 21 C 2.916011 2.425953 3.909738 2.976637 4.466132 22 C 3.474200 3.358210 4.519881 4.466772 2.975550 23 O 3.407543 2.687748 4.217809 3.066523 5.576464 11 12 13 14 15 11 O 0.000000 12 C 5.107628 0.000000 13 H 5.999287 1.073146 0.000000 14 C 4.452742 1.397645 2.139218 0.000000 15 H 5.001494 2.139240 2.450307 1.073145 0.000000 16 C 3.476040 2.728033 3.293796 3.059388 3.769774 17 H 4.443263 2.769593 2.978031 3.370483 3.916262 18 C 2.435850 3.059519 3.770023 2.727646 3.293325 19 H 2.813069 3.371278 3.917157 2.769930 2.978216 20 O 2.266932 4.446720 5.288572 4.446516 5.288270 21 C 3.416199 3.788836 4.456303 4.189633 5.046269 22 C 1.191174 4.189718 5.046457 3.788515 4.455899 23 O 4.478319 4.453321 5.002190 5.107770 5.999327 16 17 18 19 20 16 C 0.000000 17 H 1.063296 0.000000 18 C 1.373129 2.181079 0.000000 19 H 2.181097 2.641055 1.063330 0.000000 20 O 2.308241 3.278945 2.308190 3.278660 0.000000 21 C 1.481440 2.210848 2.310384 3.306429 1.395582 22 C 2.310367 3.306548 1.481420 2.210594 1.395450 23 O 2.435989 2.813557 3.476086 4.443180 2.266928 21 22 23 21 C 0.000000 22 C 2.289077 0.000000 23 O 1.191155 3.416103 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372222 1.362807 0.107008 2 6 0 -1.372451 -1.362874 0.107197 3 6 0 -0.940749 0.779462 1.441312 4 1 0 0.011166 1.177863 1.756621 5 1 0 -1.669331 1.124014 2.167421 6 6 0 -0.940928 -0.779386 1.441446 7 1 0 0.010945 -1.178059 1.756458 8 1 0 -1.669555 -1.123786 2.167556 9 1 0 -1.243040 -2.422943 -0.006573 10 1 0 -1.242142 2.422706 -0.007501 11 8 0 1.816425 2.239210 0.072414 12 6 0 -2.297918 -0.698865 -0.654060 13 1 0 -2.852720 -1.225190 -1.406934 14 6 0 -2.297691 0.698780 -0.654249 15 1 0 -2.852321 1.225117 -1.407241 16 6 0 0.385977 -0.686587 -1.142652 17 1 0 0.076015 -1.320504 -1.938058 18 6 0 0.385867 0.686542 -1.142532 19 1 0 0.076630 1.320551 -1.938192 20 8 0 1.966984 0.000056 0.392573 21 6 0 1.437750 -1.144563 -0.205264 22 6 0 1.437608 1.144514 -0.205138 23 8 0 1.816953 -2.239109 0.072267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022492 0.9010711 0.6866796 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52371 -20.47533 -20.47483 -11.35483 -11.35391 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22169 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44277 Alpha occ. eigenvalues -- -1.39050 -1.17840 -1.11760 -1.04656 -1.04305 Alpha occ. eigenvalues -- -0.94136 -0.87696 -0.84842 -0.83772 -0.79469 Alpha occ. eigenvalues -- -0.73202 -0.70684 -0.69604 -0.69208 -0.65793 Alpha occ. eigenvalues -- -0.63646 -0.63093 -0.61805 -0.61488 -0.60938 Alpha occ. eigenvalues -- -0.57839 -0.57400 -0.57259 -0.51819 -0.51784 Alpha occ. eigenvalues -- -0.49788 -0.48471 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05807 0.09592 0.21747 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27484 0.28344 0.28736 0.30204 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33927 0.35534 0.36078 0.38313 Alpha virt. eigenvalues -- 0.38937 0.40579 0.41115 0.42105 0.44814 Alpha virt. eigenvalues -- 0.47682 0.49057 0.56537 0.57763 0.64787 Alpha virt. eigenvalues -- 0.67556 0.68332 0.72616 0.83613 0.88141 Alpha virt. eigenvalues -- 0.89026 0.90479 0.93510 0.94382 0.98047 Alpha virt. eigenvalues -- 0.98421 1.00148 1.01707 1.03184 1.03627 Alpha virt. eigenvalues -- 1.07179 1.07858 1.07985 1.10523 1.11758 Alpha virt. eigenvalues -- 1.13171 1.16330 1.18565 1.21671 1.23286 Alpha virt. eigenvalues -- 1.26236 1.26631 1.29441 1.29754 1.30153 Alpha virt. eigenvalues -- 1.32034 1.33757 1.34173 1.35387 1.38444 Alpha virt. eigenvalues -- 1.40045 1.42167 1.43184 1.50873 1.54293 Alpha virt. eigenvalues -- 1.60818 1.64334 1.70215 1.76962 1.77263 Alpha virt. eigenvalues -- 1.82428 1.88869 1.90565 1.93174 1.93624 Alpha virt. eigenvalues -- 1.96263 1.96588 2.00681 2.02866 2.09149 Alpha virt. eigenvalues -- 2.14271 2.16496 2.32296 2.43108 2.51577 Alpha virt. eigenvalues -- 2.64021 3.29770 3.57302 3.74202 3.96339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.466364 -0.041929 0.263960 -0.042756 -0.053601 -0.063637 2 C -0.041929 5.466155 -0.063629 0.002901 0.003720 0.263978 3 C 0.263960 -0.063629 5.495029 0.380050 0.396842 0.219245 4 H -0.042756 0.002901 0.380050 0.457405 -0.025177 -0.032855 5 H -0.053601 0.003720 0.396842 -0.025177 0.472170 -0.043421 6 C -0.063637 0.263978 0.219245 -0.032855 -0.043421 5.495008 7 H 0.002902 -0.042798 -0.032854 -0.004038 0.001859 0.380051 8 H 0.003720 -0.053602 -0.043410 0.001859 -0.006044 0.396846 9 H 0.000027 0.397126 0.002203 -0.000038 -0.000021 -0.033040 10 H 0.397103 0.000028 -0.033005 -0.000598 -0.000869 0.002201 11 O -0.000237 0.000001 -0.002755 0.003013 -0.000020 0.000035 12 C -0.103364 0.441533 0.009943 -0.000265 0.000167 -0.105659 13 H 0.002528 -0.036910 -0.000001 0.000001 -0.000006 0.001922 14 C 0.441487 -0.103386 -0.105635 0.003840 -0.001976 0.009941 15 H -0.036914 0.002528 0.001921 -0.000026 -0.000026 0.000000 16 C -0.019634 0.046123 -0.002609 0.000570 -0.000019 -0.015577 17 H 0.000603 -0.009578 0.000012 -0.000008 0.000001 0.000205 18 C 0.046086 -0.019620 -0.015600 -0.004765 0.001203 -0.002611 19 H -0.009593 0.000603 0.000206 0.000034 0.000001 0.000012 20 O -0.000443 -0.000443 0.000849 0.000585 0.000026 0.000848 21 C 0.001201 -0.005698 0.002130 -0.000185 0.000004 -0.018092 22 C -0.005714 0.001199 -0.018114 0.002833 0.000034 0.002131 23 O 0.000001 -0.000237 0.000035 -0.000009 0.000000 -0.002749 7 8 9 10 11 12 1 C 0.002902 0.003720 0.000027 0.397103 -0.000237 -0.103364 2 C -0.042798 -0.053602 0.397126 0.000028 0.000001 0.441533 3 C -0.032854 -0.043410 0.002203 -0.033005 -0.002755 0.009943 4 H -0.004038 0.001859 -0.000038 -0.000598 0.003013 -0.000265 5 H 0.001859 -0.006044 -0.000021 -0.000869 -0.000020 0.000167 6 C 0.380051 0.396846 -0.033040 0.002201 0.000035 -0.105659 7 H 0.457473 -0.025173 -0.000602 -0.000038 -0.000009 0.003845 8 H -0.025173 0.472162 -0.000868 -0.000021 0.000000 -0.001977 9 H -0.000602 -0.000868 0.415112 0.000001 0.000000 -0.036367 10 H -0.000038 -0.000021 0.000001 0.415031 0.001414 0.003159 11 O -0.000009 0.000000 0.000000 0.001414 8.142201 0.000002 12 C 0.003845 -0.001977 -0.036367 0.003159 0.000002 5.267042 13 H -0.000026 -0.000026 -0.002021 -0.000032 0.000000 0.404826 14 C -0.000265 0.000167 0.003161 -0.036358 0.000031 0.422027 15 H 0.000001 -0.000006 -0.000032 -0.002019 0.000000 -0.034947 16 C -0.004768 0.001202 -0.009902 0.000447 0.003662 -0.026761 17 H 0.000034 0.000001 0.000215 -0.000007 -0.000003 -0.005080 18 C 0.000570 -0.000019 0.000444 -0.009935 -0.082106 -0.030580 19 H -0.000008 0.000001 -0.000007 0.000216 -0.000909 -0.000015 20 O 0.000585 0.000026 0.000022 0.000022 -0.045009 -0.000014 21 C 0.002832 0.000034 0.000760 -0.000021 -0.001271 0.000026 22 C -0.000184 0.000004 -0.000021 0.000763 0.565220 0.000285 23 O 0.003012 -0.000020 0.001405 0.000000 -0.000001 0.000031 13 14 15 16 17 18 1 C 0.002528 0.441487 -0.036914 -0.019634 0.000603 0.046086 2 C -0.036910 -0.103386 0.002528 0.046123 -0.009578 -0.019620 3 C -0.000001 -0.105635 0.001921 -0.002609 0.000012 -0.015600 4 H 0.000001 0.003840 -0.000026 0.000570 -0.000008 -0.004765 5 H -0.000006 -0.001976 -0.000026 -0.000019 0.000001 0.001203 6 C 0.001922 0.009941 0.000000 -0.015577 0.000205 -0.002611 7 H -0.000026 -0.000265 0.000001 -0.004768 0.000034 0.000570 8 H -0.000026 0.000167 -0.000006 0.001202 0.000001 -0.000019 9 H -0.002021 0.003161 -0.000032 -0.009902 0.000215 0.000444 10 H -0.000032 -0.036358 -0.002019 0.000447 -0.000007 -0.009935 11 O 0.000000 0.000031 0.000000 0.003662 -0.000003 -0.082106 12 C 0.404826 0.422027 -0.034947 -0.026761 -0.005080 -0.030580 13 H 0.422463 -0.034957 -0.001636 0.000892 0.000138 -0.000005 14 C -0.034957 5.267097 0.404822 -0.030599 -0.000015 -0.026789 15 H -0.001636 0.404822 0.422441 -0.000005 0.000000 0.000893 16 C 0.000892 -0.030599 -0.000005 5.966627 0.395164 0.187449 17 H 0.000138 -0.000015 0.000000 0.395164 0.378422 -0.024574 18 C -0.000005 -0.026789 0.000893 0.187449 -0.024574 5.966771 19 H 0.000000 -0.005090 0.000138 -0.024580 -0.000122 0.395160 20 O 0.000000 -0.000014 0.000000 -0.104346 0.001394 -0.104387 21 C -0.000020 0.000285 0.000002 0.145245 -0.025834 -0.075637 22 C 0.000002 0.000029 -0.000020 -0.075628 0.002257 0.145220 23 O 0.000000 0.000002 0.000000 -0.082088 -0.000912 0.003662 19 20 21 22 23 1 C -0.009593 -0.000443 0.001201 -0.005714 0.000001 2 C 0.000603 -0.000443 -0.005698 0.001199 -0.000237 3 C 0.000206 0.000849 0.002130 -0.018114 0.000035 4 H 0.000034 0.000585 -0.000185 0.002833 -0.000009 5 H 0.000001 0.000026 0.000004 0.000034 0.000000 6 C 0.000012 0.000848 -0.018092 0.002131 -0.002749 7 H -0.000008 0.000585 0.002832 -0.000184 0.003012 8 H 0.000001 0.000026 0.000034 0.000004 -0.000020 9 H -0.000007 0.000022 0.000760 -0.000021 0.001405 10 H 0.000216 0.000022 -0.000021 0.000763 0.000000 11 O -0.000909 -0.045009 -0.001271 0.565220 -0.000001 12 C -0.000015 -0.000014 0.000026 0.000285 0.000031 13 H 0.000000 0.000000 -0.000020 0.000002 0.000000 14 C -0.005090 -0.000014 0.000285 0.000029 0.000002 15 H 0.000138 0.000000 0.000002 -0.000020 0.000000 16 C -0.024580 -0.104346 0.145245 -0.075628 -0.082088 17 H -0.000122 0.001394 -0.025834 0.002257 -0.000912 18 C 0.395160 -0.104387 -0.075637 0.145220 0.003662 19 H 0.378502 0.001396 0.002257 -0.025864 -0.000003 20 O 0.001396 8.640085 0.185076 0.185070 -0.045013 21 C 0.002257 0.185076 4.406624 -0.082144 0.565258 22 C -0.025864 0.185070 -0.082144 4.406680 -0.001273 23 O -0.000003 -0.045013 0.565258 -0.001273 8.142125 Mulliken atomic charges: 1 1 C -0.248161 2 C -0.248064 3 C -0.454815 4 H 0.257629 5 H 0.255151 6 C -0.454781 7 H 0.257599 8 H 0.255142 9 H 0.262441 10 H 0.262518 11 O -0.583258 12 C -0.207858 13 H 0.242869 14 C -0.207807 15 H 0.242886 16 C -0.350864 17 H 0.287683 18 C -0.350832 19 H 0.287664 20 O -0.716317 21 C 0.897166 22 C 0.897233 23 O -0.583225 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014357 2 C 0.014378 3 C 0.057965 6 C 0.057960 11 O -0.583258 12 C 0.035010 14 C 0.035078 16 C -0.063181 18 C -0.063168 20 O -0.716317 21 C 0.897166 22 C 0.897233 23 O -0.583225 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1847.3017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5103 Y= -0.0003 Z= -2.2078 Tot= 5.9361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0030 YY= -84.6386 ZZ= -70.1067 XY= 0.0026 XZ= -2.0889 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7536 YY= -4.3892 ZZ= 10.1428 XY= 0.0026 XZ= -2.0889 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5714 YYY= -0.0080 ZZZ= 1.6746 XYY= -30.7192 XXY= 0.0020 XXZ= -14.3814 XZZ= -0.5325 YZZ= 0.0032 YYZ= -5.9708 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.2634 YYYY= -857.6531 ZZZZ= -408.7228 XXXY= 0.0257 XXXZ= 12.9250 YYYX= 0.0137 YYYZ= -0.0185 ZZZX= 7.5786 ZZZY= -0.0015 XXYY= -375.3697 XXZZ= -245.8984 YYZZ= -186.0767 XXYZ= -0.0030 YYXZ= 0.9423 ZZXY= 0.0016 N-N= 8.243140910439D+02 E-N=-3.065749594894D+03 KE= 6.044420403031D+02 B after Tr= 0.552862 -2.488716 2.560742 Rot= 0.566181 0.566183 -0.423571 0.423633 Ang= 111.03 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,2,B5,1,A4,3,D3,0 H,6,B6,2,A5,1,D4,0 H,6,B7,2,A6,1,D5,0 H,2,B8,1,A7,3,D6,0 H,1,B9,3,A8,6,D7,0 O,1,B10,3,A9,6,D8,0 C,2,B11,1,A10,3,D9,0 H,12,B12,2,A11,1,D10,0 C,12,B13,2,A12,1,D11,0 H,14,B14,12,A13,2,D12,0 C,2,B15,1,A14,14,D13,0 H,16,B16,2,A15,1,D14,0 C,16,B17,2,A16,1,D15,0 H,18,B18,16,A17,2,D16,0 O,11,B19,1,A18,14,D17,0 C,20,B20,11,A19,1,D18,0 C,11,B21,1,A20,14,D19,0 O,21,B22,20,A21,11,D20,0 Variables: B1=2.72568124 B2=1.51882454 B3=1.07901996 B4=1.08479678 B5=1.51884571 B6=1.07899772 B7=1.08477845 B8=1.07398195 B9=1.07397366 B10=3.30707505 B11=1.37000306 B12=1.07314596 B13=1.39764471 B14=1.07314544 B15=2.26087499 B16=1.06329558 B17=1.37312935 B18=1.06332991 B19=2.26693172 B20=1.39558214 B21=1.19117412 B22=1.19115502 A1=67.41127182 A2=111.43987405 A3=105.97643721 A4=67.41032155 A5=111.41753118 A6=105.97454168 A7=170.76127944 A8=115.99568174 A9=80.62257671 A10=61.00988217 A11=120.08954789 A12=118.98906952 A13=119.37165966 A14=72.58865806 A15=90.48577567 A16=107.39845746 A17=126.59867585 A18=78.50973863 A19=136.422033 A20=56.78806389 A21=122.21641719 D1=126.37522569 D2=-118.47822785 D3=0.00222032 D4=-126.37053404 D5=118.48276579 D6=-113.39642348 D7=-170.52776162 D8=-111.08453348 D9=147.35817045 D10=165.71530803 D11=0.00658684 D12=165.81386287 D13=105.15299545 D14=-128.86314073 D15=0.00195025 D16=-104.17046114 D17=-71.07767555 D18=50.00176417 D19=-46.33347377 D20=170.65679106 1\1\GINC-CX1-7-36-2\FTS\RHF\3-21G\C10H10O3\SCAN-USER-1\20-Mar-2011\0\\ # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity\\PL12 08_TS_EXO_HF_3-21G\\0,1\C,0.0074039733,0.0332956754,-0.007784158\C,0.0 073657433,0.0334872564,2.7178970753\C,1.4092182506,-0.0036049312,0.575 6393982\H,1.9806653637,-0.8276282182,0.1772452415\H,1.8998980679,0.900 4628607,0.2311415065\C,1.4092076895,-0.0034413003,2.1344866397\H,1.980 313916,-0.8275328336,2.5331680967\H,1.8998372623,0.9006478611,2.478942 2773\H,-0.0652628986,-0.1228285863,3.7779572929\H,-0.0656246344,-0.123 8069201,-1.0676921782\O,0.875224039,-3.035169269,-0.8842296074\C,-0.98 43251492,0.7061696196,2.0538518958\H,-1.8633106176,1.0256234015,2.5801 370602\C,-0.9843632864,0.70594072,0.6562072039\H,-1.8633539366,1.02522 72856,0.12983028\C,-0.6946707281,-2.0064148542,2.0415097022\H,-1.54528 14167,-1.933844838,2.6753807715\C,-0.6945088082,-2.0062339062,0.668380 3744\H,-1.5450873595,-1.9343933922,0.034325519\O,1.2247507679,-3.08919 96618,1.3549423848\C,0.5016740621,-2.7504843488,2.4995303137\C,0.50188 44135,-2.7502443864,0.2104535064\O,0.8749791004,-3.0358517027,3.594089 1753\\Version=EM64L-G09RevB.01\State=1-A\HF=-605.6035911\RMSD=3.992e-0 9\RMSF=3.051e-05\Dipole=-1.4457838,1.8341437,0.0000992\Quadrupole=5.75 55113,-2.4922608,-3.2632505,4.5083071,0.0019705,0.0027059\PG=C01 [X(C1 0H10O3)]\\@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 5 minutes 36.7 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 22:23:51 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ---------------------- PL1208_TS_EXO_HF_3-21G ---------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0074039733,0.0332956754,-0.007784158 C,0,0.0073657433,0.0334872564,2.7178970753 C,0,1.4092182506,-0.0036049312,0.5756393982 H,0,1.9806653637,-0.8276282182,0.1772452415 H,0,1.8998980679,0.9004628607,0.2311415065 C,0,1.4092076895,-0.0034413003,2.1344866397 H,0,1.980313916,-0.8275328336,2.5331680967 H,0,1.8998372623,0.9006478611,2.4789422773 H,0,-0.0652628986,-0.1228285863,3.7779572929 H,0,-0.0656246344,-0.1238069201,-1.0676921782 O,0,0.875224039,-3.035169269,-0.8842296074 C,0,-0.9843251492,0.7061696196,2.0538518958 H,0,-1.8633106176,1.0256234015,2.5801370602 C,0,-0.9843632864,0.70594072,0.6562072039 H,0,-1.8633539366,1.0252272856,0.12983028 C,0,-0.6946707281,-2.0064148542,2.0415097022 H,0,-1.5452814167,-1.933844838,2.6753807715 C,0,-0.6945088082,-2.0062339062,0.6683803744 H,0,-1.5450873595,-1.9343933922,0.034325519 O,0,1.2247507679,-3.0891996618,1.3549423848 C,0,0.5016740621,-2.7504843488,2.4995303137 C,0,0.5018844135,-2.7502443864,0.2104535064 O,0,0.8749791004,-3.0358517027,3.5940891753 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5188 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.37 calculate D2E/DX2 analytically ! ! R4 R(1,18) 2.2604 calculate D2E/DX2 analytically ! ! R5 R(1,19) 2.5068 calculate D2E/DX2 analytically ! ! R6 R(1,22) 2.8355 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.5188 calculate D2E/DX2 analytically ! ! R8 R(2,9) 1.074 calculate D2E/DX2 analytically ! ! R9 R(2,12) 1.37 calculate D2E/DX2 analytically ! ! R10 R(2,16) 2.2609 calculate D2E/DX2 analytically ! ! R11 R(2,17) 2.5066 calculate D2E/DX2 analytically ! ! R12 R(2,21) 2.8359 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.079 calculate D2E/DX2 analytically ! ! R14 R(3,5) 1.0848 calculate D2E/DX2 analytically ! ! R15 R(3,6) 1.5588 calculate D2E/DX2 analytically ! ! R16 R(4,11) 2.6874 calculate D2E/DX2 analytically ! ! R17 R(4,20) 2.6595 calculate D2E/DX2 analytically ! ! R18 R(4,22) 2.4258 calculate D2E/DX2 analytically ! ! R19 R(6,7) 1.079 calculate D2E/DX2 analytically ! ! R20 R(6,8) 1.0848 calculate D2E/DX2 analytically ! ! R21 R(7,20) 2.6597 calculate D2E/DX2 analytically ! ! R22 R(7,21) 2.426 calculate D2E/DX2 analytically ! ! R23 R(7,23) 2.6877 calculate D2E/DX2 analytically ! ! R24 R(9,16) 2.638 calculate D2E/DX2 analytically ! ! R25 R(10,18) 2.6368 calculate D2E/DX2 analytically ! ! R26 R(11,22) 1.1912 calculate D2E/DX2 analytically ! ! R27 R(12,13) 1.0731 calculate D2E/DX2 analytically ! ! R28 R(12,14) 1.3976 calculate D2E/DX2 analytically ! ! R29 R(12,16) 2.728 calculate D2E/DX2 analytically ! ! R30 R(12,17) 2.7696 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0731 calculate D2E/DX2 analytically ! ! R32 R(14,18) 2.7276 calculate D2E/DX2 analytically ! ! R33 R(14,19) 2.7699 calculate D2E/DX2 analytically ! ! R34 R(16,17) 1.0633 calculate D2E/DX2 analytically ! ! R35 R(16,18) 1.3731 calculate D2E/DX2 analytically ! ! R36 R(16,21) 1.4814 calculate D2E/DX2 analytically ! ! R37 R(18,19) 1.0633 calculate D2E/DX2 analytically ! ! R38 R(18,22) 1.4814 calculate D2E/DX2 analytically ! ! R39 R(20,21) 1.3956 calculate D2E/DX2 analytically ! ! R40 R(20,22) 1.3955 calculate D2E/DX2 analytically ! ! R41 R(21,23) 1.1912 calculate D2E/DX2 analytically ! ! A1 A(3,1,10) 115.9957 calculate D2E/DX2 analytically ! ! A2 A(3,1,14) 119.597 calculate D2E/DX2 analytically ! ! A3 A(3,1,18) 98.6138 calculate D2E/DX2 analytically ! ! A4 A(3,1,19) 123.099 calculate D2E/DX2 analytically ! ! A5 A(3,1,22) 77.6216 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 120.0601 calculate D2E/DX2 analytically ! ! A7 A(10,1,19) 81.9314 calculate D2E/DX2 analytically ! ! A8 A(10,1,22) 86.8022 calculate D2E/DX2 analytically ! ! A9 A(14,1,22) 124.8139 calculate D2E/DX2 analytically ! ! A10 A(19,1,22) 48.4055 calculate D2E/DX2 analytically ! ! A11 A(6,2,9) 115.9771 calculate D2E/DX2 analytically ! ! A12 A(6,2,12) 119.5943 calculate D2E/DX2 analytically ! ! A13 A(6,2,16) 98.612 calculate D2E/DX2 analytically ! ! A14 A(6,2,17) 123.1008 calculate D2E/DX2 analytically ! ! A15 A(6,2,21) 77.6244 calculate D2E/DX2 analytically ! ! A16 A(9,2,12) 120.0618 calculate D2E/DX2 analytically ! ! A17 A(9,2,17) 81.9878 calculate D2E/DX2 analytically ! ! A18 A(9,2,21) 86.8419 calculate D2E/DX2 analytically ! ! A19 A(12,2,21) 124.8102 calculate D2E/DX2 analytically ! ! A20 A(17,2,21) 48.4077 calculate D2E/DX2 analytically ! ! A21 A(1,3,4) 111.4399 calculate D2E/DX2 analytically ! ! A22 A(1,3,5) 105.9764 calculate D2E/DX2 analytically ! ! A23 A(1,3,6) 112.5891 calculate D2E/DX2 analytically ! ! A24 A(4,3,5) 106.239 calculate D2E/DX2 analytically ! ! A25 A(4,3,6) 111.6726 calculate D2E/DX2 analytically ! ! A26 A(5,3,6) 108.5109 calculate D2E/DX2 analytically ! ! A27 A(3,4,11) 123.7321 calculate D2E/DX2 analytically ! ! A28 A(3,4,20) 109.5957 calculate D2E/DX2 analytically ! ! A29 A(3,4,22) 106.1034 calculate D2E/DX2 analytically ! ! A30 A(11,4,20) 50.1678 calculate D2E/DX2 analytically ! ! A31 A(2,6,3) 112.5893 calculate D2E/DX2 analytically ! ! A32 A(2,6,7) 111.4175 calculate D2E/DX2 analytically ! ! A33 A(2,6,8) 105.9745 calculate D2E/DX2 analytically ! ! A34 A(3,6,7) 111.6792 calculate D2E/DX2 analytically ! ! A35 A(3,6,8) 108.519 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.2495 calculate D2E/DX2 analytically ! ! A37 A(6,7,20) 109.5974 calculate D2E/DX2 analytically ! ! A38 A(6,7,21) 106.1209 calculate D2E/DX2 analytically ! ! A39 A(6,7,23) 123.7587 calculate D2E/DX2 analytically ! ! A40 A(20,7,23) 50.1618 calculate D2E/DX2 analytically ! ! A41 A(2,12,13) 120.0895 calculate D2E/DX2 analytically ! ! A42 A(2,12,14) 118.9891 calculate D2E/DX2 analytically ! ! A43 A(13,12,14) 119.3695 calculate D2E/DX2 analytically ! ! A44 A(13,12,16) 112.6549 calculate D2E/DX2 analytically ! ! A45 A(13,12,17) 90.447 calculate D2E/DX2 analytically ! ! A46 A(14,12,16) 89.7316 calculate D2E/DX2 analytically ! ! A47 A(14,12,17) 102.9588 calculate D2E/DX2 analytically ! ! A48 A(1,14,12) 118.9942 calculate D2E/DX2 analytically ! ! A49 A(1,14,15) 120.0855 calculate D2E/DX2 analytically ! ! A50 A(12,14,15) 119.3717 calculate D2E/DX2 analytically ! ! A51 A(12,14,18) 89.7535 calculate D2E/DX2 analytically ! ! A52 A(12,14,19) 102.9837 calculate D2E/DX2 analytically ! ! A53 A(15,14,18) 112.6478 calculate D2E/DX2 analytically ! ! A54 A(15,14,19) 90.4396 calculate D2E/DX2 analytically ! ! A55 A(2,16,18) 107.3985 calculate D2E/DX2 analytically ! ! A56 A(9,16,12) 46.5588 calculate D2E/DX2 analytically ! ! A57 A(9,16,17) 75.5069 calculate D2E/DX2 analytically ! ! A58 A(9,16,18) 131.1559 calculate D2E/DX2 analytically ! ! A59 A(9,16,21) 87.8473 calculate D2E/DX2 analytically ! ! A60 A(12,16,18) 90.2524 calculate D2E/DX2 analytically ! ! A61 A(12,16,21) 125.7156 calculate D2E/DX2 analytically ! ! A62 A(17,16,18) 126.5999 calculate D2E/DX2 analytically ! ! A63 A(17,16,21) 119.7354 calculate D2E/DX2 analytically ! ! A64 A(18,16,21) 108.0076 calculate D2E/DX2 analytically ! ! A65 A(1,18,16) 107.4147 calculate D2E/DX2 analytically ! ! A66 A(10,18,14) 46.5724 calculate D2E/DX2 analytically ! ! A67 A(10,18,16) 131.1864 calculate D2E/DX2 analytically ! ! A68 A(10,18,19) 75.5199 calculate D2E/DX2 analytically ! ! A69 A(10,18,22) 87.8457 calculate D2E/DX2 analytically ! ! A70 A(14,18,16) 90.2625 calculate D2E/DX2 analytically ! ! A71 A(14,18,22) 125.7196 calculate D2E/DX2 analytically ! ! A72 A(16,18,19) 126.5987 calculate D2E/DX2 analytically ! ! A73 A(16,18,22) 108.0076 calculate D2E/DX2 analytically ! ! A74 A(19,18,22) 119.7109 calculate D2E/DX2 analytically ! ! A75 A(4,20,7) 52.5786 calculate D2E/DX2 analytically ! ! A76 A(4,20,21) 107.7014 calculate D2E/DX2 analytically ! ! A77 A(7,20,22) 107.6936 calculate D2E/DX2 analytically ! ! A78 A(21,20,22) 110.2005 calculate D2E/DX2 analytically ! ! A79 A(2,21,7) 47.7038 calculate D2E/DX2 analytically ! ! A80 A(2,21,20) 113.0615 calculate D2E/DX2 analytically ! ! A81 A(2,21,23) 102.6534 calculate D2E/DX2 analytically ! ! A82 A(7,21,16) 95.6458 calculate D2E/DX2 analytically ! ! A83 A(16,21,20) 106.663 calculate D2E/DX2 analytically ! ! A84 A(16,21,23) 131.1106 calculate D2E/DX2 analytically ! ! A85 A(20,21,23) 122.2164 calculate D2E/DX2 analytically ! ! A86 A(1,22,4) 47.717 calculate D2E/DX2 analytically ! ! A87 A(1,22,11) 102.6349 calculate D2E/DX2 analytically ! ! A88 A(1,22,20) 113.0731 calculate D2E/DX2 analytically ! ! A89 A(4,22,18) 95.6527 calculate D2E/DX2 analytically ! ! A90 A(11,22,18) 131.0961 calculate D2E/DX2 analytically ! ! A91 A(11,22,20) 122.2261 calculate D2E/DX2 analytically ! ! A92 A(18,22,20) 106.6676 calculate D2E/DX2 analytically ! ! D1 D(10,1,3,4) -44.1504 calculate D2E/DX2 analytically ! ! D2 D(10,1,3,5) 70.9962 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,6) -170.5278 calculate D2E/DX2 analytically ! ! D4 D(14,1,3,4) 159.2282 calculate D2E/DX2 analytically ! ! D5 D(14,1,3,5) -85.6252 calculate D2E/DX2 analytically ! ! D6 D(14,1,3,6) 32.8508 calculate D2E/DX2 analytically ! ! D7 D(18,1,3,4) 59.3694 calculate D2E/DX2 analytically ! ! D8 D(18,1,3,5) 174.5159 calculate D2E/DX2 analytically ! ! D9 D(18,1,3,6) -67.008 calculate D2E/DX2 analytically ! ! D10 D(19,1,3,4) 53.4041 calculate D2E/DX2 analytically ! ! D11 D(19,1,3,5) 168.5507 calculate D2E/DX2 analytically ! ! D12 D(19,1,3,6) -72.9733 calculate D2E/DX2 analytically ! ! D13 D(22,1,3,4) 36.0291 calculate D2E/DX2 analytically ! ! D14 D(22,1,3,5) 151.1757 calculate D2E/DX2 analytically ! ! D15 D(22,1,3,6) -90.3483 calculate D2E/DX2 analytically ! ! D16 D(3,1,14,12) -34.9274 calculate D2E/DX2 analytically ! ! D17 D(3,1,14,15) 159.3489 calculate D2E/DX2 analytically ! ! D18 D(10,1,14,12) 169.4084 calculate D2E/DX2 analytically ! ! D19 D(10,1,14,15) 3.6848 calculate D2E/DX2 analytically ! ! D20 D(22,1,14,12) 60.5066 calculate D2E/DX2 analytically ! ! D21 D(22,1,14,15) -105.217 calculate D2E/DX2 analytically ! ! D22 D(3,1,18,16) 62.9623 calculate D2E/DX2 analytically ! ! D23 D(3,1,22,4) -19.2187 calculate D2E/DX2 analytically ! ! D24 D(3,1,22,11) -96.3137 calculate D2E/DX2 analytically ! ! D25 D(3,1,22,20) 37.2772 calculate D2E/DX2 analytically ! ! D26 D(10,1,22,4) 98.2779 calculate D2E/DX2 analytically ! ! D27 D(10,1,22,11) 21.1829 calculate D2E/DX2 analytically ! ! D28 D(10,1,22,20) 154.7738 calculate D2E/DX2 analytically ! ! D29 D(14,1,22,4) -136.8174 calculate D2E/DX2 analytically ! ! D30 D(14,1,22,11) 146.0876 calculate D2E/DX2 analytically ! ! D31 D(14,1,22,20) -80.3215 calculate D2E/DX2 analytically ! ! D32 D(19,1,22,4) -179.6761 calculate D2E/DX2 analytically ! ! D33 D(19,1,22,11) 103.2289 calculate D2E/DX2 analytically ! ! D34 D(19,1,22,20) -123.1802 calculate D2E/DX2 analytically ! ! D35 D(9,2,6,3) 170.5642 calculate D2E/DX2 analytically ! ! D36 D(9,2,6,7) 44.1958 calculate D2E/DX2 analytically ! ! D37 D(9,2,6,8) -70.9509 calculate D2E/DX2 analytically ! ! D38 D(12,2,6,3) -32.8642 calculate D2E/DX2 analytically ! ! D39 D(12,2,6,7) -159.2326 calculate D2E/DX2 analytically ! ! D40 D(12,2,6,8) 85.6207 calculate D2E/DX2 analytically ! ! D41 D(16,2,6,3) 66.9935 calculate D2E/DX2 analytically ! ! D42 D(16,2,6,7) -59.3749 calculate D2E/DX2 analytically ! ! D43 D(16,2,6,8) -174.5216 calculate D2E/DX2 analytically ! ! D44 D(17,2,6,3) 72.9471 calculate D2E/DX2 analytically ! ! D45 D(17,2,6,7) -53.4212 calculate D2E/DX2 analytically ! ! D46 D(17,2,6,8) -168.5679 calculate D2E/DX2 analytically ! ! D47 D(21,2,6,3) 90.3317 calculate D2E/DX2 analytically ! ! D48 D(21,2,6,7) -36.0367 calculate D2E/DX2 analytically ! ! D49 D(21,2,6,8) -151.1834 calculate D2E/DX2 analytically ! ! D50 D(6,2,12,13) -159.3423 calculate D2E/DX2 analytically ! ! D51 D(6,2,12,14) 34.949 calculate D2E/DX2 analytically ! ! D52 D(9,2,12,13) -3.7348 calculate D2E/DX2 analytically ! ! D53 D(9,2,12,14) -169.4436 calculate D2E/DX2 analytically ! ! D54 D(21,2,12,13) 105.2243 calculate D2E/DX2 analytically ! ! D55 D(21,2,12,14) -60.4844 calculate D2E/DX2 analytically ! ! D56 D(6,2,16,18) -62.955 calculate D2E/DX2 analytically ! ! D57 D(6,2,21,7) 19.2277 calculate D2E/DX2 analytically ! ! D58 D(6,2,21,20) -37.2696 calculate D2E/DX2 analytically ! ! D59 D(6,2,21,23) 96.3152 calculate D2E/DX2 analytically ! ! D60 D(9,2,21,7) -98.2383 calculate D2E/DX2 analytically ! ! D61 D(9,2,21,20) -154.7355 calculate D2E/DX2 analytically ! ! D62 D(9,2,21,23) -21.1508 calculate D2E/DX2 analytically ! ! D63 D(12,2,21,7) 136.8244 calculate D2E/DX2 analytically ! ! D64 D(12,2,21,20) 80.3271 calculate D2E/DX2 analytically ! ! D65 D(12,2,21,23) -146.0881 calculate D2E/DX2 analytically ! ! D66 D(17,2,21,7) 179.6753 calculate D2E/DX2 analytically ! ! D67 D(17,2,21,20) 123.178 calculate D2E/DX2 analytically ! ! D68 D(17,2,21,23) -103.2372 calculate D2E/DX2 analytically ! ! D69 D(1,3,4,11) -22.6477 calculate D2E/DX2 analytically ! ! D70 D(1,3,4,20) -77.2076 calculate D2E/DX2 analytically ! ! D71 D(1,3,4,22) -44.3467 calculate D2E/DX2 analytically ! ! D72 D(5,3,4,11) -137.6322 calculate D2E/DX2 analytically ! ! D73 D(5,3,4,20) 167.808 calculate D2E/DX2 analytically ! ! D74 D(5,3,4,22) -159.3311 calculate D2E/DX2 analytically ! ! D75 D(6,3,4,11) 104.231 calculate D2E/DX2 analytically ! ! D76 D(6,3,4,20) 49.6712 calculate D2E/DX2 analytically ! ! D77 D(6,3,4,22) 82.5321 calculate D2E/DX2 analytically ! ! D78 D(1,3,6,2) 0.0039 calculate D2E/DX2 analytically ! ! D79 D(1,3,6,7) 126.2316 calculate D2E/DX2 analytically ! ! D80 D(1,3,6,8) -116.9784 calculate D2E/DX2 analytically ! ! D81 D(4,3,6,2) -126.2484 calculate D2E/DX2 analytically ! ! D82 D(4,3,6,7) -0.0207 calculate D2E/DX2 analytically ! ! D83 D(4,3,6,8) 116.7693 calculate D2E/DX2 analytically ! ! D84 D(5,3,6,2) 116.9832 calculate D2E/DX2 analytically ! ! D85 D(5,3,6,7) -116.7891 calculate D2E/DX2 analytically ! ! D86 D(5,3,6,8) 0.0009 calculate D2E/DX2 analytically ! ! D87 D(3,4,20,7) -52.1883 calculate D2E/DX2 analytically ! ! D88 D(3,4,20,21) -15.5728 calculate D2E/DX2 analytically ! ! D89 D(11,4,20,7) -170.2643 calculate D2E/DX2 analytically ! ! D90 D(11,4,20,21) -133.6488 calculate D2E/DX2 analytically ! ! D91 D(3,4,22,1) 28.103 calculate D2E/DX2 analytically ! ! D92 D(3,4,22,18) 4.831 calculate D2E/DX2 analytically ! ! D93 D(2,6,7,20) 77.2311 calculate D2E/DX2 analytically ! ! D94 D(2,6,7,21) 44.3661 calculate D2E/DX2 analytically ! ! D95 D(2,6,7,23) 22.6786 calculate D2E/DX2 analytically ! ! D96 D(3,6,7,20) -49.6355 calculate D2E/DX2 analytically ! ! D97 D(3,6,7,21) -82.5005 calculate D2E/DX2 analytically ! ! D98 D(3,6,7,23) -104.188 calculate D2E/DX2 analytically ! ! D99 D(8,6,7,20) -167.792 calculate D2E/DX2 analytically ! ! D100 D(8,6,7,21) 159.3429 calculate D2E/DX2 analytically ! ! D101 D(8,6,7,23) 137.6554 calculate D2E/DX2 analytically ! ! D102 D(6,7,20,4) 52.1742 calculate D2E/DX2 analytically ! ! D103 D(6,7,20,22) 15.5442 calculate D2E/DX2 analytically ! ! D104 D(23,7,20,4) 170.2839 calculate D2E/DX2 analytically ! ! D105 D(23,7,20,22) 133.6538 calculate D2E/DX2 analytically ! ! D106 D(6,7,21,2) -28.1207 calculate D2E/DX2 analytically ! ! D107 D(6,7,21,16) -4.8518 calculate D2E/DX2 analytically ! ! D108 D(2,12,14,1) -0.0131 calculate D2E/DX2 analytically ! ! D109 D(2,12,14,15) 165.8139 calculate D2E/DX2 analytically ! ! D110 D(2,12,14,18) 49.7453 calculate D2E/DX2 analytically ! ! D111 D(2,12,14,19) 67.8352 calculate D2E/DX2 analytically ! ! D112 D(13,12,14,1) -165.8262 calculate D2E/DX2 analytically ! ! D113 D(13,12,14,15) 0.0008 calculate D2E/DX2 analytically ! ! D114 D(13,12,14,18) -116.0678 calculate D2E/DX2 analytically ! ! D115 D(13,12,14,19) -97.9778 calculate D2E/DX2 analytically ! ! D116 D(16,12,14,1) -49.7635 calculate D2E/DX2 analytically ! ! D117 D(16,12,14,15) 116.0635 calculate D2E/DX2 analytically ! ! D118 D(16,12,14,18) -0.0051 calculate D2E/DX2 analytically ! ! D119 D(16,12,14,19) 18.0849 calculate D2E/DX2 analytically ! ! D120 D(17,12,14,1) -67.8544 calculate D2E/DX2 analytically ! ! D121 D(17,12,14,15) 97.9726 calculate D2E/DX2 analytically ! ! D122 D(17,12,14,18) -18.096 calculate D2E/DX2 analytically ! ! D123 D(17,12,14,19) -0.006 calculate D2E/DX2 analytically ! ! D124 D(13,12,16,9) -83.5668 calculate D2E/DX2 analytically ! ! D125 D(13,12,16,18) 121.9815 calculate D2E/DX2 analytically ! ! D126 D(13,12,16,21) -125.4415 calculate D2E/DX2 analytically ! ! D127 D(14,12,16,9) 154.4618 calculate D2E/DX2 analytically ! ! D128 D(14,12,16,18) 0.0101 calculate D2E/DX2 analytically ! ! D129 D(14,12,16,21) 112.5871 calculate D2E/DX2 analytically ! ! D130 D(16,12,17,2) 61.2193 calculate D2E/DX2 analytically ! ! D131 D(12,14,18,10) -154.4664 calculate D2E/DX2 analytically ! ! D132 D(12,14,18,16) 0.0101 calculate D2E/DX2 analytically ! ! D133 D(12,14,18,22) -112.576 calculate D2E/DX2 analytically ! ! D134 D(15,14,18,10) 83.5509 calculate D2E/DX2 analytically ! ! D135 D(15,14,18,16) -121.9726 calculate D2E/DX2 analytically ! ! D136 D(15,14,18,22) 125.4413 calculate D2E/DX2 analytically ! ! D137 D(18,14,19,1) -61.2197 calculate D2E/DX2 analytically ! ! D138 D(2,16,18,1) -0.0024 calculate D2E/DX2 analytically ! ! D139 D(2,16,18,10) -0.5222 calculate D2E/DX2 analytically ! ! D140 D(2,16,18,14) -25.0924 calculate D2E/DX2 analytically ! ! D141 D(2,16,18,19) -104.1705 calculate D2E/DX2 analytically ! ! D142 D(2,16,18,22) 102.8876 calculate D2E/DX2 analytically ! ! D143 D(9,16,18,1) 0.5091 calculate D2E/DX2 analytically ! ! D144 D(9,16,18,10) -0.0108 calculate D2E/DX2 analytically ! ! D145 D(9,16,18,14) -24.5809 calculate D2E/DX2 analytically ! ! D146 D(9,16,18,19) -103.659 calculate D2E/DX2 analytically ! ! D147 D(9,16,18,22) 103.399 calculate D2E/DX2 analytically ! ! D148 D(12,16,18,1) 25.0849 calculate D2E/DX2 analytically ! ! D149 D(12,16,18,10) 24.565 calculate D2E/DX2 analytically ! ! D150 D(12,16,18,14) -0.0052 calculate D2E/DX2 analytically ! ! D151 D(12,16,18,19) -79.0832 calculate D2E/DX2 analytically ! ! D152 D(12,16,18,22) 127.9748 calculate D2E/DX2 analytically ! ! D153 D(17,16,18,1) 104.1075 calculate D2E/DX2 analytically ! ! D154 D(17,16,18,10) 103.5876 calculate D2E/DX2 analytically ! ! D155 D(17,16,18,14) 79.0174 calculate D2E/DX2 analytically ! ! D156 D(17,16,18,19) -0.0606 calculate D2E/DX2 analytically ! ! D157 D(17,16,18,22) -153.0026 calculate D2E/DX2 analytically ! ! D158 D(21,16,18,1) -102.8865 calculate D2E/DX2 analytically ! ! D159 D(21,16,18,10) -103.4064 calculate D2E/DX2 analytically ! ! D160 D(21,16,18,14) -127.9766 calculate D2E/DX2 analytically ! ! D161 D(21,16,18,19) 152.9454 calculate D2E/DX2 analytically ! ! D162 D(21,16,18,22) 0.0034 calculate D2E/DX2 analytically ! ! D163 D(9,16,21,7) -43.8778 calculate D2E/DX2 analytically ! ! D164 D(9,16,21,20) -128.8329 calculate D2E/DX2 analytically ! ! D165 D(9,16,21,23) 50.0089 calculate D2E/DX2 analytically ! ! D166 D(12,16,21,7) -14.865 calculate D2E/DX2 analytically ! ! D167 D(12,16,21,20) -99.8202 calculate D2E/DX2 analytically ! ! D168 D(12,16,21,23) 79.0217 calculate D2E/DX2 analytically ! ! D169 D(17,16,21,7) -115.8253 calculate D2E/DX2 analytically ! ! D170 D(17,16,21,20) 159.2195 calculate D2E/DX2 analytically ! ! D171 D(17,16,21,23) -21.9386 calculate D2E/DX2 analytically ! ! D172 D(18,16,21,7) 88.9875 calculate D2E/DX2 analytically ! ! D173 D(18,16,21,20) 4.0323 calculate D2E/DX2 analytically ! ! D174 D(18,16,21,23) -177.1258 calculate D2E/DX2 analytically ! ! D175 D(10,18,22,4) 43.9017 calculate D2E/DX2 analytically ! ! D176 D(10,18,22,11) -49.9733 calculate D2E/DX2 analytically ! ! D177 D(10,18,22,20) 128.8592 calculate D2E/DX2 analytically ! ! D178 D(14,18,22,4) 14.8721 calculate D2E/DX2 analytically ! ! D179 D(14,18,22,11) -79.0029 calculate D2E/DX2 analytically ! ! D180 D(14,18,22,20) 99.8295 calculate D2E/DX2 analytically ! ! D181 D(16,18,22,4) -88.9959 calculate D2E/DX2 analytically ! ! D182 D(16,18,22,11) 177.1291 calculate D2E/DX2 analytically ! ! D183 D(16,18,22,20) -4.0385 calculate D2E/DX2 analytically ! ! D184 D(19,18,22,4) 115.8689 calculate D2E/DX2 analytically ! ! D185 D(19,18,22,11) 21.9939 calculate D2E/DX2 analytically ! ! D186 D(19,18,22,20) -159.1736 calculate D2E/DX2 analytically ! ! D187 D(4,20,21,2) 6.8582 calculate D2E/DX2 analytically ! ! D188 D(4,20,21,16) 62.482 calculate D2E/DX2 analytically ! ! D189 D(4,20,21,23) -116.4867 calculate D2E/DX2 analytically ! ! D190 D(22,20,21,2) -62.3401 calculate D2E/DX2 analytically ! ! D191 D(22,20,21,16) -6.7164 calculate D2E/DX2 analytically ! ! D192 D(22,20,21,23) 174.315 calculate D2E/DX2 analytically ! ! D193 D(7,20,22,1) -6.8552 calculate D2E/DX2 analytically ! ! D194 D(7,20,22,11) 116.4829 calculate D2E/DX2 analytically ! ! D195 D(7,20,22,18) -62.477 calculate D2E/DX2 analytically ! ! D196 D(21,20,22,1) 62.3404 calculate D2E/DX2 analytically ! ! D197 D(21,20,22,11) -174.3215 calculate D2E/DX2 analytically ! ! D198 D(21,20,22,18) 6.7186 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 0.007404 0.033296 -0.007784 2 6 0 0.007366 0.033487 2.717897 3 6 0 1.409218 -0.003605 0.575639 4 1 0 1.980665 -0.827628 0.177245 5 1 0 1.899898 0.900463 0.231142 6 6 0 1.409208 -0.003441 2.134487 7 1 0 1.980314 -0.827533 2.533168 8 1 0 1.899837 0.900648 2.478942 9 1 0 -0.065263 -0.122829 3.777957 10 1 0 -0.065625 -0.123807 -1.067692 11 8 0 0.875224 -3.035169 -0.884230 12 6 0 -0.984325 0.706170 2.053852 13 1 0 -1.863311 1.025623 2.580137 14 6 0 -0.984363 0.705941 0.656207 15 1 0 -1.863354 1.025227 0.129830 16 6 0 -0.694671 -2.006415 2.041510 17 1 0 -1.545281 -1.933845 2.675381 18 6 0 -0.694509 -2.006234 0.668380 19 1 0 -1.545087 -1.934393 0.034326 20 8 0 1.224751 -3.089200 1.354942 21 6 0 0.501674 -2.750484 2.499530 22 6 0 0.501884 -2.750244 0.210454 23 8 0 0.874979 -3.035852 3.594089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725681 0.000000 3 C 1.518825 2.560436 0.000000 4 H 2.160830 3.330217 1.079020 0.000000 5 H 2.095375 3.243035 1.084797 1.730817 0.000000 6 C 2.560415 1.518846 1.558847 2.199237 2.163456 7 H 3.330141 2.160557 2.199301 2.355923 2.879542 8 H 3.243056 2.095356 2.163548 2.879458 2.247801 9 H 3.789656 1.073982 3.527485 4.200916 4.181971 10 H 1.073974 3.789559 2.211368 2.496505 2.568925 11 O 3.307075 4.810940 3.406868 2.687372 4.217014 12 C 2.384665 1.370003 2.901369 3.829537 3.417421 13 H 3.343893 2.121967 3.973256 4.897406 4.437926 14 C 1.370014 2.384593 2.497835 3.372333 2.921897 15 H 2.121933 3.343835 3.459331 4.267529 3.766682 16 C 2.975388 2.260875 3.253671 3.467339 4.296412 17 H 3.671491 2.506575 4.106557 4.460571 5.086931 18 C 2.260434 2.975501 2.905992 2.964268 3.920588 19 H 2.506751 3.672087 3.570558 3.698146 4.465767 20 O 3.617863 3.618127 3.187826 2.659527 4.199543 21 C 3.778936 2.835934 3.474239 3.358243 4.519959 22 C 2.835531 3.779019 2.915586 2.425768 3.909288 23 O 4.811013 3.307765 4.311725 4.215877 5.277731 6 7 8 9 10 6 C 0.000000 7 H 1.078998 0.000000 8 H 1.084778 1.730903 0.000000 9 H 2.211179 2.496095 2.568377 0.000000 10 H 3.527544 4.200868 4.182244 4.845650 0.000000 11 O 4.311515 4.215862 5.277444 5.576937 3.065108 12 C 2.497809 3.372102 2.921800 2.122370 3.358111 13 H 3.459329 4.267299 3.766582 2.446772 4.226053 14 C 2.901330 3.829339 3.417439 3.358114 2.122355 15 H 3.973219 4.897197 4.437956 4.226109 2.446665 16 C 2.906347 2.964293 3.920948 2.638049 3.688773 17 H 3.570438 3.697834 4.465622 2.585713 4.413187 18 C 3.253655 3.467196 4.296362 3.689530 2.636849 19 H 4.106959 4.460696 5.087349 4.414343 2.584855 20 O 3.188043 2.659742 4.199762 4.041595 4.040765 21 C 2.916011 2.425953 3.909738 2.976637 4.466132 22 C 3.474200 3.358210 4.519881 4.466772 2.975550 23 O 3.407543 2.687748 4.217809 3.066523 5.576464 11 12 13 14 15 11 O 0.000000 12 C 5.107628 0.000000 13 H 5.999287 1.073146 0.000000 14 C 4.452742 1.397645 2.139218 0.000000 15 H 5.001494 2.139240 2.450307 1.073145 0.000000 16 C 3.476040 2.728033 3.293796 3.059388 3.769774 17 H 4.443263 2.769593 2.978031 3.370483 3.916262 18 C 2.435850 3.059519 3.770023 2.727646 3.293325 19 H 2.813069 3.371278 3.917157 2.769930 2.978216 20 O 2.266932 4.446720 5.288572 4.446516 5.288270 21 C 3.416199 3.788836 4.456303 4.189633 5.046269 22 C 1.191174 4.189718 5.046457 3.788515 4.455899 23 O 4.478319 4.453321 5.002190 5.107770 5.999327 16 17 18 19 20 16 C 0.000000 17 H 1.063296 0.000000 18 C 1.373129 2.181079 0.000000 19 H 2.181097 2.641055 1.063330 0.000000 20 O 2.308241 3.278945 2.308190 3.278660 0.000000 21 C 1.481440 2.210848 2.310384 3.306429 1.395582 22 C 2.310367 3.306548 1.481420 2.210594 1.395450 23 O 2.435989 2.813557 3.476086 4.443180 2.266928 21 22 23 21 C 0.000000 22 C 2.289077 0.000000 23 O 1.191155 3.416103 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372222 1.362807 0.107008 2 6 0 -1.372451 -1.362874 0.107197 3 6 0 -0.940749 0.779462 1.441312 4 1 0 0.011166 1.177863 1.756621 5 1 0 -1.669331 1.124014 2.167421 6 6 0 -0.940928 -0.779386 1.441446 7 1 0 0.010945 -1.178059 1.756458 8 1 0 -1.669555 -1.123786 2.167556 9 1 0 -1.243040 -2.422943 -0.006573 10 1 0 -1.242142 2.422706 -0.007501 11 8 0 1.816425 2.239210 0.072414 12 6 0 -2.297918 -0.698865 -0.654060 13 1 0 -2.852720 -1.225190 -1.406934 14 6 0 -2.297691 0.698780 -0.654249 15 1 0 -2.852321 1.225117 -1.407241 16 6 0 0.385977 -0.686587 -1.142652 17 1 0 0.076015 -1.320504 -1.938058 18 6 0 0.385867 0.686542 -1.142532 19 1 0 0.076630 1.320551 -1.938192 20 8 0 1.966984 0.000056 0.392573 21 6 0 1.437750 -1.144563 -0.205264 22 6 0 1.437608 1.144514 -0.205138 23 8 0 1.816953 -2.239109 0.072267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022492 0.9010711 0.6866796 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3140910439 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: chk.chk 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603591094 A.U. after 1 cycles Convg = 0.1231D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.96D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.80D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.49D-05 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.51D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.64D-10 2.76D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.27D-11 6.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.76D-13 2.62D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.30D-14 5.30D-08. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 9.60D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 6.01D-03 1.57D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.00D-05 1.11D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 5.10D-07 1.24D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.29D-09 7.89D-06. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.50D-11 6.25D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-13 3.43D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.44D-16 2.46D-09. Inverted reduced A of dimension 475 with in-core refinement. Isotropic polarizability for W= 0.000000 96.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52371 -20.47533 -20.47483 -11.35483 -11.35391 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22169 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44277 Alpha occ. eigenvalues -- -1.39050 -1.17840 -1.11760 -1.04656 -1.04305 Alpha occ. eigenvalues -- -0.94136 -0.87696 -0.84842 -0.83772 -0.79469 Alpha occ. eigenvalues -- -0.73202 -0.70684 -0.69604 -0.69208 -0.65793 Alpha occ. eigenvalues -- -0.63646 -0.63093 -0.61805 -0.61488 -0.60938 Alpha occ. eigenvalues -- -0.57839 -0.57400 -0.57259 -0.51819 -0.51784 Alpha occ. eigenvalues -- -0.49788 -0.48471 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05807 0.09592 0.21747 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27484 0.28344 0.28736 0.30204 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33927 0.35534 0.36078 0.38313 Alpha virt. eigenvalues -- 0.38937 0.40579 0.41115 0.42105 0.44814 Alpha virt. eigenvalues -- 0.47682 0.49057 0.56537 0.57763 0.64787 Alpha virt. eigenvalues -- 0.67556 0.68332 0.72616 0.83613 0.88141 Alpha virt. eigenvalues -- 0.89026 0.90479 0.93510 0.94382 0.98047 Alpha virt. eigenvalues -- 0.98421 1.00148 1.01707 1.03184 1.03627 Alpha virt. eigenvalues -- 1.07179 1.07858 1.07985 1.10523 1.11758 Alpha virt. eigenvalues -- 1.13171 1.16330 1.18565 1.21671 1.23286 Alpha virt. eigenvalues -- 1.26236 1.26631 1.29441 1.29754 1.30153 Alpha virt. eigenvalues -- 1.32034 1.33757 1.34173 1.35387 1.38444 Alpha virt. eigenvalues -- 1.40045 1.42167 1.43184 1.50873 1.54293 Alpha virt. eigenvalues -- 1.60818 1.64334 1.70215 1.76962 1.77263 Alpha virt. eigenvalues -- 1.82428 1.88869 1.90565 1.93174 1.93624 Alpha virt. eigenvalues -- 1.96263 1.96588 2.00681 2.02866 2.09149 Alpha virt. eigenvalues -- 2.14271 2.16496 2.32296 2.43108 2.51577 Alpha virt. eigenvalues -- 2.64021 3.29770 3.57302 3.74202 3.96339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.466364 -0.041929 0.263960 -0.042756 -0.053601 -0.063637 2 C -0.041929 5.466155 -0.063629 0.002901 0.003720 0.263978 3 C 0.263960 -0.063629 5.495029 0.380050 0.396842 0.219245 4 H -0.042756 0.002901 0.380050 0.457405 -0.025177 -0.032855 5 H -0.053601 0.003720 0.396842 -0.025177 0.472170 -0.043421 6 C -0.063637 0.263978 0.219245 -0.032855 -0.043421 5.495008 7 H 0.002902 -0.042798 -0.032854 -0.004038 0.001859 0.380051 8 H 0.003720 -0.053602 -0.043410 0.001859 -0.006044 0.396846 9 H 0.000027 0.397126 0.002203 -0.000038 -0.000021 -0.033040 10 H 0.397103 0.000028 -0.033005 -0.000598 -0.000869 0.002201 11 O -0.000237 0.000001 -0.002755 0.003013 -0.000020 0.000035 12 C -0.103364 0.441533 0.009943 -0.000265 0.000167 -0.105659 13 H 0.002528 -0.036910 -0.000001 0.000001 -0.000006 0.001922 14 C 0.441487 -0.103386 -0.105635 0.003840 -0.001976 0.009941 15 H -0.036914 0.002528 0.001921 -0.000026 -0.000026 0.000000 16 C -0.019634 0.046123 -0.002609 0.000570 -0.000019 -0.015577 17 H 0.000603 -0.009578 0.000012 -0.000008 0.000001 0.000205 18 C 0.046086 -0.019620 -0.015600 -0.004765 0.001203 -0.002611 19 H -0.009593 0.000603 0.000206 0.000034 0.000001 0.000012 20 O -0.000443 -0.000443 0.000849 0.000585 0.000026 0.000848 21 C 0.001201 -0.005698 0.002130 -0.000185 0.000004 -0.018092 22 C -0.005714 0.001199 -0.018114 0.002833 0.000034 0.002131 23 O 0.000001 -0.000237 0.000035 -0.000009 0.000000 -0.002749 7 8 9 10 11 12 1 C 0.002902 0.003720 0.000027 0.397103 -0.000237 -0.103364 2 C -0.042798 -0.053602 0.397126 0.000028 0.000001 0.441533 3 C -0.032854 -0.043410 0.002203 -0.033005 -0.002755 0.009943 4 H -0.004038 0.001859 -0.000038 -0.000598 0.003013 -0.000265 5 H 0.001859 -0.006044 -0.000021 -0.000869 -0.000020 0.000167 6 C 0.380051 0.396846 -0.033040 0.002201 0.000035 -0.105659 7 H 0.457473 -0.025173 -0.000602 -0.000038 -0.000009 0.003845 8 H -0.025173 0.472162 -0.000868 -0.000021 0.000000 -0.001977 9 H -0.000602 -0.000868 0.415112 0.000001 0.000000 -0.036367 10 H -0.000038 -0.000021 0.000001 0.415031 0.001414 0.003159 11 O -0.000009 0.000000 0.000000 0.001414 8.142201 0.000002 12 C 0.003845 -0.001977 -0.036367 0.003159 0.000002 5.267042 13 H -0.000026 -0.000026 -0.002021 -0.000032 0.000000 0.404826 14 C -0.000265 0.000167 0.003161 -0.036358 0.000031 0.422027 15 H 0.000001 -0.000006 -0.000032 -0.002019 0.000000 -0.034947 16 C -0.004768 0.001202 -0.009902 0.000447 0.003662 -0.026761 17 H 0.000034 0.000001 0.000215 -0.000007 -0.000003 -0.005080 18 C 0.000570 -0.000019 0.000444 -0.009935 -0.082106 -0.030580 19 H -0.000008 0.000001 -0.000007 0.000216 -0.000909 -0.000015 20 O 0.000585 0.000026 0.000022 0.000022 -0.045009 -0.000014 21 C 0.002832 0.000034 0.000760 -0.000021 -0.001271 0.000026 22 C -0.000184 0.000004 -0.000021 0.000763 0.565220 0.000285 23 O 0.003012 -0.000020 0.001405 0.000000 -0.000001 0.000031 13 14 15 16 17 18 1 C 0.002528 0.441487 -0.036914 -0.019634 0.000603 0.046086 2 C -0.036910 -0.103386 0.002528 0.046123 -0.009578 -0.019620 3 C -0.000001 -0.105635 0.001921 -0.002609 0.000012 -0.015600 4 H 0.000001 0.003840 -0.000026 0.000570 -0.000008 -0.004765 5 H -0.000006 -0.001976 -0.000026 -0.000019 0.000001 0.001203 6 C 0.001922 0.009941 0.000000 -0.015577 0.000205 -0.002611 7 H -0.000026 -0.000265 0.000001 -0.004768 0.000034 0.000570 8 H -0.000026 0.000167 -0.000006 0.001202 0.000001 -0.000019 9 H -0.002021 0.003161 -0.000032 -0.009902 0.000215 0.000444 10 H -0.000032 -0.036358 -0.002019 0.000447 -0.000007 -0.009935 11 O 0.000000 0.000031 0.000000 0.003662 -0.000003 -0.082106 12 C 0.404826 0.422027 -0.034947 -0.026761 -0.005080 -0.030580 13 H 0.422463 -0.034957 -0.001636 0.000892 0.000138 -0.000005 14 C -0.034957 5.267097 0.404822 -0.030599 -0.000015 -0.026789 15 H -0.001636 0.404822 0.422441 -0.000005 0.000000 0.000893 16 C 0.000892 -0.030599 -0.000005 5.966627 0.395164 0.187449 17 H 0.000138 -0.000015 0.000000 0.395164 0.378422 -0.024574 18 C -0.000005 -0.026789 0.000893 0.187449 -0.024574 5.966771 19 H 0.000000 -0.005090 0.000138 -0.024580 -0.000122 0.395160 20 O 0.000000 -0.000014 0.000000 -0.104346 0.001394 -0.104387 21 C -0.000020 0.000285 0.000002 0.145245 -0.025834 -0.075637 22 C 0.000002 0.000029 -0.000020 -0.075628 0.002257 0.145220 23 O 0.000000 0.000002 0.000000 -0.082088 -0.000912 0.003662 19 20 21 22 23 1 C -0.009593 -0.000443 0.001201 -0.005714 0.000001 2 C 0.000603 -0.000443 -0.005698 0.001199 -0.000237 3 C 0.000206 0.000849 0.002130 -0.018114 0.000035 4 H 0.000034 0.000585 -0.000185 0.002833 -0.000009 5 H 0.000001 0.000026 0.000004 0.000034 0.000000 6 C 0.000012 0.000848 -0.018092 0.002131 -0.002749 7 H -0.000008 0.000585 0.002832 -0.000184 0.003012 8 H 0.000001 0.000026 0.000034 0.000004 -0.000020 9 H -0.000007 0.000022 0.000760 -0.000021 0.001405 10 H 0.000216 0.000022 -0.000021 0.000763 0.000000 11 O -0.000909 -0.045009 -0.001271 0.565220 -0.000001 12 C -0.000015 -0.000014 0.000026 0.000285 0.000031 13 H 0.000000 0.000000 -0.000020 0.000002 0.000000 14 C -0.005090 -0.000014 0.000285 0.000029 0.000002 15 H 0.000138 0.000000 0.000002 -0.000020 0.000000 16 C -0.024580 -0.104346 0.145245 -0.075628 -0.082088 17 H -0.000122 0.001394 -0.025834 0.002257 -0.000912 18 C 0.395160 -0.104387 -0.075637 0.145220 0.003662 19 H 0.378502 0.001396 0.002257 -0.025864 -0.000003 20 O 0.001396 8.640085 0.185076 0.185070 -0.045013 21 C 0.002257 0.185076 4.406624 -0.082144 0.565258 22 C -0.025864 0.185070 -0.082144 4.406680 -0.001273 23 O -0.000003 -0.045013 0.565258 -0.001273 8.142125 Mulliken atomic charges: 1 1 C -0.248161 2 C -0.248064 3 C -0.454815 4 H 0.257629 5 H 0.255151 6 C -0.454782 7 H 0.257599 8 H 0.255142 9 H 0.262442 10 H 0.262518 11 O -0.583258 12 C -0.207858 13 H 0.242869 14 C -0.207807 15 H 0.242886 16 C -0.350864 17 H 0.287683 18 C -0.350832 19 H 0.287664 20 O -0.716317 21 C 0.897166 22 C 0.897233 23 O -0.583225 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014357 2 C 0.014378 3 C 0.057965 6 C 0.057960 11 O -0.583258 12 C 0.035010 14 C 0.035078 16 C -0.063181 18 C -0.063168 20 O -0.716317 21 C 0.897166 22 C 0.897233 23 O -0.583225 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.059839 2 C -0.059510 3 C 0.049057 4 H 0.028744 5 H 0.008234 6 C 0.049037 7 H 0.028710 8 H 0.008233 9 H 0.038172 10 H 0.038306 11 O -0.765525 12 C -0.094256 13 H 0.058596 14 C -0.094198 15 H 0.058619 16 C -0.090611 17 H 0.039342 18 C -0.089897 19 H 0.039197 20 O -0.869376 21 C 1.222372 22 C 1.222156 23 O -0.765561 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021533 2 C -0.021339 3 C 0.086035 4 H 0.000000 5 H 0.000000 6 C 0.085980 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.765525 12 C -0.035659 13 H 0.000000 14 C -0.035579 15 H 0.000000 16 C -0.051270 17 H 0.000000 18 C -0.050700 19 H 0.000000 20 O -0.869376 21 C 1.222372 22 C 1.222156 23 O -0.765561 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.3017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5103 Y= -0.0003 Z= -2.2078 Tot= 5.9361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0030 YY= -84.6386 ZZ= -70.1067 XY= 0.0026 XZ= -2.0889 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7536 YY= -4.3892 ZZ= 10.1428 XY= 0.0026 XZ= -2.0889 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5714 YYY= -0.0080 ZZZ= 1.6746 XYY= -30.7192 XXY= 0.0020 XXZ= -14.3814 XZZ= -0.5325 YZZ= 0.0032 YYZ= -5.9708 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.2634 YYYY= -857.6531 ZZZZ= -408.7228 XXXY= 0.0257 XXXZ= 12.9250 YYYX= 0.0137 YYYZ= -0.0185 ZZZX= 7.5786 ZZZY= -0.0015 XXYY= -375.3697 XXZZ= -245.8984 YYZZ= -186.0767 XXYZ= -0.0030 YYXZ= 0.9423 ZZXY= 0.0016 N-N= 8.243140910439D+02 E-N=-3.065749594984D+03 KE= 6.044420403565D+02 Exact polarizability: 102.627 -0.004 111.377 5.200 -0.002 74.905 Approx polarizability: 99.857 -0.008 122.584 7.892 -0.002 70.675 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -647.4848 -1.3572 -0.0006 0.0006 0.0007 1.4097 Low frequencies --- 1.9167 42.7085 131.5053 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -647.4848 42.7082 131.5053 Red. masses -- 7.8764 4.4560 6.9207 Frc consts -- 1.9455 0.0048 0.0705 IR Inten -- 67.5024 0.5158 0.0051 Raman Activ -- 122.9308 0.4895 3.1668 Depolar (P) -- 0.5617 0.7500 0.7500 Depolar (U) -- 0.7193 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 -0.17 -0.11 0.04 -0.11 0.19 0.04 -0.06 2 6 0.33 0.09 -0.17 0.11 0.04 0.11 -0.19 0.04 0.06 3 6 0.01 0.00 0.00 -0.11 0.19 -0.05 0.04 0.03 -0.01 4 1 -0.02 -0.01 0.10 -0.18 0.34 -0.03 0.03 -0.01 0.07 5 1 -0.10 0.03 -0.13 -0.19 0.14 -0.11 -0.01 0.08 -0.09 6 6 0.01 0.00 0.00 0.11 0.19 0.05 -0.04 0.03 0.01 7 1 -0.02 0.01 0.10 0.18 0.34 0.03 -0.03 -0.01 -0.07 8 1 -0.10 -0.03 -0.13 0.19 0.14 0.11 0.01 0.08 0.09 9 1 0.13 0.06 -0.07 0.17 0.04 0.20 -0.35 0.02 0.09 10 1 0.13 -0.06 -0.07 -0.17 0.04 -0.20 0.35 0.02 -0.09 11 8 0.02 0.00 0.00 -0.01 -0.07 0.18 -0.32 -0.01 0.11 12 6 -0.04 0.10 -0.04 0.05 -0.09 0.07 -0.10 0.14 0.04 13 1 -0.21 0.00 0.15 0.07 -0.19 0.12 -0.18 0.18 0.07 14 6 -0.04 -0.10 -0.04 -0.05 -0.09 -0.07 0.10 0.14 -0.04 15 1 -0.21 0.00 0.15 -0.07 -0.19 -0.12 0.18 0.18 -0.07 16 6 -0.29 -0.11 0.23 -0.02 0.02 -0.03 0.02 -0.15 0.04 17 1 0.21 0.04 -0.10 -0.05 0.07 -0.04 0.00 -0.20 0.08 18 6 -0.29 0.11 0.23 0.02 0.02 0.03 -0.02 -0.15 -0.03 19 1 0.21 -0.04 -0.10 0.05 0.07 0.04 0.00 -0.20 -0.08 20 8 -0.01 0.00 -0.03 0.00 -0.09 0.00 0.00 0.00 0.00 21 6 -0.03 -0.01 0.00 0.00 -0.05 -0.08 0.11 -0.06 -0.02 22 6 -0.03 0.01 0.00 0.00 -0.05 0.08 -0.11 -0.06 0.02 23 8 0.02 0.00 0.00 0.01 -0.07 -0.18 0.32 -0.01 -0.11 4 5 6 A A A Frequencies -- 155.1212 192.6739 230.1614 Red. masses -- 8.9870 13.6504 5.5494 Frc consts -- 0.1274 0.2986 0.1732 IR Inten -- 6.3329 0.2319 0.8697 Raman Activ -- 1.5743 0.1588 2.2013 Depolar (P) -- 0.4320 0.7496 0.7500 Depolar (U) -- 0.6033 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 -0.02 -0.08 0.00 -0.01 0.23 -0.13 -0.19 2 6 0.18 0.00 -0.02 -0.08 0.00 -0.01 -0.23 -0.13 0.19 3 6 0.23 0.00 -0.03 -0.12 0.00 0.00 0.08 -0.05 -0.09 4 1 0.22 0.02 -0.04 -0.12 0.02 -0.01 0.09 -0.13 -0.04 5 1 0.24 -0.01 -0.02 -0.12 0.00 0.00 0.05 0.10 -0.20 6 6 0.23 0.00 -0.03 -0.12 0.00 0.00 -0.08 -0.05 0.09 7 1 0.22 -0.02 -0.04 -0.12 -0.02 -0.01 -0.09 -0.12 0.04 8 1 0.24 0.01 -0.02 -0.12 0.00 0.00 -0.05 0.10 0.20 9 1 0.20 0.01 -0.04 -0.08 0.00 0.00 -0.25 -0.14 0.23 10 1 0.20 -0.01 -0.04 -0.08 0.00 0.00 0.25 -0.14 -0.22 11 8 -0.33 0.02 0.20 -0.15 0.04 0.23 0.10 0.05 0.06 12 6 0.12 0.00 0.05 -0.07 0.00 -0.03 -0.10 -0.10 0.09 13 1 0.07 0.00 0.08 -0.05 0.00 -0.04 -0.16 -0.12 0.15 14 6 0.12 0.00 0.05 -0.07 0.00 -0.03 0.10 -0.10 -0.09 15 1 0.07 0.00 0.08 -0.05 0.00 -0.04 0.16 -0.12 -0.15 16 6 0.05 0.00 -0.19 -0.02 0.00 0.10 0.04 0.12 -0.06 17 1 0.05 -0.02 -0.17 -0.09 0.00 0.13 -0.08 0.15 -0.02 18 6 0.05 0.00 -0.19 -0.02 0.00 0.10 -0.04 0.12 0.06 19 1 0.05 0.01 -0.17 -0.09 0.00 0.13 0.08 0.15 0.02 20 8 -0.11 0.00 -0.04 0.60 0.00 -0.50 0.00 0.05 0.00 21 6 -0.12 -0.01 -0.03 0.13 -0.01 -0.04 -0.04 0.07 -0.06 22 6 -0.12 0.01 -0.03 0.13 0.01 -0.04 0.04 0.07 0.06 23 8 -0.33 -0.02 0.19 -0.15 -0.04 0.23 -0.10 0.05 -0.06 7 8 9 A A A Frequencies -- 263.4820 265.2456 403.3316 Red. masses -- 1.9071 3.7357 3.4718 Frc consts -- 0.0780 0.1549 0.3328 IR Inten -- 0.0177 3.6758 5.7779 Raman Activ -- 0.7919 4.9226 12.2052 Depolar (P) -- 0.7500 0.7459 0.4464 Depolar (U) -- 0.8571 0.8544 0.6172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 0.07 0.00 0.09 0.10 -0.02 -0.04 2 6 0.05 0.00 0.00 0.06 0.00 0.09 0.10 0.02 -0.04 3 6 0.16 0.03 -0.05 -0.14 0.00 0.16 -0.15 0.01 0.05 4 1 0.30 -0.13 -0.29 -0.18 -0.01 0.29 -0.20 0.00 0.25 5 1 0.41 0.23 0.11 -0.26 0.01 0.05 -0.32 0.01 -0.13 6 6 -0.16 0.03 0.06 -0.13 0.00 0.16 -0.15 -0.01 0.05 7 1 -0.31 -0.12 0.30 -0.15 0.02 0.26 -0.20 0.00 0.25 8 1 -0.42 0.23 -0.11 -0.22 -0.03 0.06 -0.32 -0.01 -0.13 9 1 0.11 0.01 0.01 0.10 0.01 0.11 0.16 0.03 -0.08 10 1 -0.10 0.01 -0.01 0.11 -0.01 0.11 0.16 -0.03 -0.08 11 8 -0.03 0.00 0.04 -0.05 0.02 -0.07 0.06 -0.04 0.07 12 6 0.05 -0.04 -0.04 0.20 0.00 -0.07 -0.08 0.00 0.13 13 1 0.12 -0.04 -0.09 0.38 0.01 -0.20 -0.21 0.01 0.22 14 6 -0.04 -0.04 0.04 0.21 0.00 -0.08 -0.08 0.00 0.13 15 1 -0.10 -0.04 0.08 0.39 0.00 -0.21 -0.21 -0.01 0.22 16 6 -0.02 0.00 0.02 -0.03 0.00 -0.02 0.09 -0.01 -0.15 17 1 0.00 0.00 0.01 -0.05 0.00 -0.01 0.10 0.00 -0.17 18 6 0.01 0.00 -0.02 -0.03 0.00 -0.02 0.09 0.01 -0.15 19 1 0.00 0.00 -0.01 -0.05 0.00 0.00 0.10 0.00 -0.17 20 8 0.00 -0.01 0.00 -0.01 0.00 -0.05 -0.05 0.00 -0.04 21 6 0.00 0.00 0.00 -0.03 0.00 -0.05 0.03 0.00 -0.06 22 6 0.00 0.00 -0.01 -0.03 0.00 -0.05 0.03 0.00 -0.06 23 8 0.02 0.00 -0.05 -0.05 -0.01 -0.07 0.06 0.04 0.07 10 11 12 A A A Frequencies -- 436.1608 483.8118 588.0826 Red. masses -- 8.3153 6.0031 4.1020 Frc consts -- 0.9320 0.8279 0.8358 IR Inten -- 11.0821 0.3520 0.2498 Raman Activ -- 1.5569 10.4237 5.7890 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.06 -0.05 0.00 -0.02 -0.02 0.03 -0.15 2 6 -0.07 0.00 0.06 0.05 0.00 0.02 0.02 0.03 0.15 3 6 0.07 -0.01 0.02 -0.03 -0.11 -0.04 -0.03 -0.15 -0.16 4 1 0.11 0.00 -0.11 -0.06 -0.06 -0.03 -0.08 -0.09 -0.11 5 1 0.17 0.01 0.12 -0.06 -0.12 -0.06 -0.09 -0.09 -0.25 6 6 0.07 0.01 0.02 0.03 -0.11 0.04 0.03 -0.15 0.16 7 1 0.11 0.00 -0.11 0.06 -0.06 0.03 0.08 -0.09 0.11 8 1 0.17 -0.01 0.12 0.06 -0.12 0.06 0.09 -0.09 0.25 9 1 -0.15 -0.02 0.12 -0.03 -0.01 -0.03 -0.03 0.05 -0.07 10 1 -0.15 0.02 0.12 0.03 -0.01 0.03 0.03 0.05 0.07 11 8 0.22 -0.20 0.24 0.03 0.04 0.14 -0.02 -0.02 -0.03 12 6 0.07 0.01 -0.10 -0.02 0.02 0.08 0.20 0.14 0.00 13 1 0.20 -0.01 -0.18 -0.05 -0.03 0.13 0.47 0.06 -0.14 14 6 0.07 -0.01 -0.10 0.02 0.02 -0.08 -0.20 0.14 0.00 15 1 0.20 0.01 -0.18 0.05 -0.03 -0.13 -0.47 0.06 0.14 16 6 -0.18 -0.03 -0.07 -0.24 -0.04 0.27 0.02 0.03 -0.02 17 1 -0.23 0.01 -0.08 -0.21 -0.19 0.38 -0.04 0.06 -0.02 18 6 -0.18 0.03 -0.07 0.24 -0.04 -0.27 -0.02 0.03 0.02 19 1 -0.23 -0.01 -0.07 0.21 -0.19 -0.38 0.04 0.06 0.02 20 8 -0.19 0.00 -0.22 0.00 0.06 0.00 0.00 -0.03 0.00 21 6 -0.07 0.01 -0.08 -0.13 0.07 0.14 0.02 -0.02 -0.01 22 6 -0.07 -0.01 -0.08 0.13 0.07 -0.14 -0.02 -0.02 0.01 23 8 0.22 0.20 0.24 -0.03 0.04 -0.14 0.02 -0.02 0.03 13 14 15 A A A Frequencies -- 619.4595 635.2611 648.8514 Red. masses -- 3.0806 5.8157 4.5350 Frc consts -- 0.6965 1.3828 1.1249 IR Inten -- 0.5178 0.0774 11.1438 Raman Activ -- 3.9527 16.4082 1.2310 Depolar (P) -- 0.7500 0.2757 0.7500 Depolar (U) -- 0.8571 0.4323 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 0.02 0.03 0.30 -0.02 -0.08 0.04 0.00 2 6 0.12 0.04 -0.02 0.03 -0.30 -0.02 0.08 0.04 0.00 3 6 0.00 -0.07 -0.04 -0.07 0.06 -0.20 -0.01 -0.05 -0.03 4 1 0.07 -0.10 -0.22 -0.12 -0.02 0.05 0.04 -0.07 -0.16 5 1 0.18 -0.04 0.12 -0.16 -0.12 -0.22 0.12 -0.02 0.08 6 6 0.00 -0.07 0.04 -0.07 -0.06 -0.20 0.01 -0.05 0.03 7 1 -0.07 -0.10 0.22 -0.11 0.02 0.05 -0.04 -0.07 0.16 8 1 -0.18 -0.04 -0.12 -0.16 0.12 -0.22 -0.12 -0.02 -0.08 9 1 0.02 0.03 -0.05 0.10 -0.28 -0.14 -0.02 0.03 -0.03 10 1 -0.02 0.03 0.05 0.10 0.28 -0.14 0.02 0.03 0.03 11 8 -0.06 0.01 -0.07 0.01 -0.07 -0.02 0.12 -0.05 0.09 12 6 -0.09 0.04 0.18 0.15 -0.03 0.18 -0.03 0.06 0.12 13 1 -0.28 -0.06 0.39 0.08 0.20 0.06 -0.13 -0.01 0.25 14 6 0.09 0.04 -0.18 0.15 0.03 0.18 0.03 0.06 -0.12 15 1 0.28 -0.06 -0.39 0.08 -0.20 0.06 0.13 -0.01 -0.25 16 6 -0.05 0.07 -0.05 -0.06 0.02 0.05 0.20 -0.12 0.01 17 1 -0.11 0.19 -0.13 -0.12 0.00 0.10 0.36 -0.28 0.07 18 6 0.05 0.07 0.05 -0.06 -0.02 0.05 -0.20 -0.12 -0.01 19 1 0.11 0.19 0.13 -0.12 0.00 0.10 -0.36 -0.28 -0.08 20 8 0.00 -0.06 0.00 0.03 0.00 -0.03 0.00 0.10 0.00 21 6 -0.01 -0.05 -0.06 -0.06 0.05 0.05 0.15 0.09 0.05 22 6 0.01 -0.05 0.06 -0.06 -0.05 0.05 -0.15 0.09 -0.05 23 8 0.06 0.01 0.07 0.01 0.07 -0.01 -0.12 -0.05 -0.09 16 17 18 A A A Frequencies -- 685.7541 791.5361 810.3938 Red. masses -- 10.5915 8.3410 3.4307 Frc consts -- 2.9346 3.0790 1.3275 IR Inten -- 1.7448 20.7646 3.5203 Raman Activ -- 10.3067 0.4412 5.9545 Depolar (P) -- 0.1273 0.7500 0.3481 Depolar (U) -- 0.2259 0.8571 0.5164 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.01 0.04 0.00 0.00 -0.01 0.06 0.02 2 6 0.02 0.11 -0.01 -0.04 0.00 0.00 -0.01 -0.06 0.02 3 6 0.02 -0.02 0.05 0.01 0.00 0.01 -0.03 -0.01 0.00 4 1 0.00 0.06 0.04 -0.01 0.01 0.09 0.02 -0.09 -0.07 5 1 -0.01 0.01 0.01 -0.07 -0.01 -0.05 0.04 0.05 0.04 6 6 0.02 0.02 0.05 -0.01 0.00 -0.01 -0.03 0.01 0.00 7 1 0.00 -0.06 0.04 0.01 0.01 -0.09 0.02 0.09 -0.07 8 1 -0.01 -0.01 0.01 0.07 -0.01 0.05 0.04 -0.05 0.04 9 1 0.13 0.13 -0.05 0.11 0.03 -0.06 -0.37 -0.14 0.25 10 1 0.13 -0.13 -0.05 -0.11 0.03 0.06 -0.37 0.14 0.25 11 8 -0.10 -0.39 -0.09 -0.08 -0.21 -0.01 -0.06 -0.02 0.04 12 6 -0.05 0.00 -0.03 -0.04 -0.03 -0.01 0.05 0.02 -0.03 13 1 0.03 -0.06 -0.04 -0.07 -0.01 -0.01 -0.30 0.00 0.25 14 6 -0.05 0.00 -0.03 0.04 -0.03 0.01 0.05 -0.02 -0.03 15 1 0.03 0.06 -0.04 0.06 -0.01 0.01 -0.30 0.00 0.25 16 6 0.00 0.05 -0.05 0.12 0.35 0.15 -0.04 -0.03 0.02 17 1 0.20 -0.21 0.08 0.03 0.30 0.24 -0.06 -0.03 0.03 18 6 0.00 -0.05 -0.05 -0.12 0.35 -0.15 -0.04 0.03 0.02 19 1 0.20 0.21 0.08 -0.03 0.30 -0.24 -0.06 0.03 0.03 20 8 0.21 0.00 0.13 0.00 -0.03 0.00 -0.04 0.00 0.13 21 6 -0.03 0.36 0.06 0.13 -0.04 0.28 0.20 0.05 -0.19 22 6 -0.03 -0.36 0.06 -0.13 -0.04 -0.28 0.20 -0.05 -0.19 23 8 -0.10 0.39 -0.09 0.08 -0.21 0.01 -0.06 0.02 0.04 19 20 21 A A A Frequencies -- 819.3601 847.7762 861.2857 Red. masses -- 1.4489 6.5390 3.5410 Frc consts -- 0.5731 2.7690 1.5476 IR Inten -- 131.1046 1.6509 12.2490 Raman Activ -- 7.8906 10.2423 16.5468 Depolar (P) -- 0.2207 0.7500 0.0223 Depolar (U) -- 0.3617 0.8571 0.0437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 -0.02 -0.04 0.01 -0.03 0.14 -0.10 2 6 -0.01 -0.04 -0.01 0.02 -0.04 -0.01 -0.03 -0.14 -0.10 3 6 0.02 0.00 0.04 -0.04 0.01 0.00 0.05 0.21 0.17 4 1 -0.02 0.05 0.10 0.00 0.04 -0.16 0.08 0.21 0.09 5 1 -0.04 -0.01 -0.02 0.04 0.01 0.08 0.06 0.17 0.19 6 6 0.02 0.00 0.04 0.04 0.01 0.00 0.05 -0.21 0.17 7 1 -0.02 -0.05 0.10 0.00 0.04 0.16 0.08 -0.21 0.09 8 1 -0.04 0.01 -0.02 -0.04 0.01 -0.08 0.06 -0.17 0.19 9 1 -0.37 -0.12 0.21 -0.16 -0.07 0.04 0.07 -0.11 -0.40 10 1 -0.37 0.12 0.21 0.16 -0.07 -0.04 0.07 0.11 -0.40 11 8 0.01 0.00 -0.02 -0.07 0.04 0.07 -0.01 0.00 0.01 12 6 0.04 0.02 -0.05 0.04 0.04 0.02 -0.07 -0.01 -0.04 13 1 -0.31 -0.04 0.25 -0.05 0.01 0.11 0.05 0.11 -0.21 14 6 0.04 -0.02 -0.05 -0.04 0.04 -0.02 -0.07 0.01 -0.04 15 1 -0.31 0.04 0.25 0.05 0.01 -0.11 0.05 -0.11 -0.21 16 6 0.02 -0.02 -0.03 0.14 -0.02 -0.17 -0.02 -0.01 0.00 17 1 0.29 0.01 -0.16 0.33 -0.03 -0.25 0.10 0.03 -0.09 18 6 0.02 0.02 -0.03 -0.14 -0.02 0.17 -0.02 0.01 0.00 19 1 0.29 -0.01 -0.16 -0.33 -0.03 0.25 0.10 -0.03 -0.09 20 8 0.03 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 0.02 21 6 -0.07 -0.01 0.06 -0.33 -0.03 0.26 0.03 0.00 -0.02 22 6 -0.07 0.01 0.06 0.33 -0.03 -0.26 0.03 0.00 -0.02 23 8 0.01 0.00 -0.02 0.07 0.04 -0.07 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 897.4137 926.2915 937.8812 Red. masses -- 1.1937 7.1381 1.7705 Frc consts -- 0.5664 3.6085 0.9176 IR Inten -- 4.4755 1.1659 0.9721 Raman Activ -- 10.1990 4.0394 16.0114 Depolar (P) -- 0.4452 0.5380 0.7500 Depolar (U) -- 0.6161 0.6996 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.12 0.05 2 6 -0.01 0.02 0.00 0.01 -0.01 -0.03 0.03 -0.12 -0.05 3 6 0.07 0.02 0.00 -0.03 0.01 0.02 -0.04 0.04 -0.01 4 1 -0.15 0.34 0.28 0.07 -0.11 -0.11 -0.01 0.09 -0.17 5 1 -0.27 -0.26 -0.21 0.11 0.14 0.10 0.06 0.09 0.07 6 6 0.07 -0.02 0.00 -0.03 -0.01 0.02 0.04 0.04 0.01 7 1 -0.15 -0.34 0.28 0.07 0.11 -0.11 0.01 0.09 0.17 8 1 -0.27 0.26 -0.21 0.11 -0.14 0.10 -0.06 0.09 -0.07 9 1 -0.04 0.02 0.00 0.09 0.01 -0.07 -0.50 -0.21 0.20 10 1 -0.04 -0.02 0.00 0.09 -0.01 -0.07 0.50 -0.21 -0.20 11 8 0.00 0.00 0.00 -0.05 -0.09 -0.03 0.01 -0.01 0.00 12 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.08 0.05 -0.02 13 1 -0.05 -0.06 0.05 -0.19 -0.03 0.13 -0.16 0.06 0.14 14 6 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.08 0.05 0.02 15 1 -0.05 0.06 0.05 -0.19 0.03 0.13 0.16 0.06 -0.14 16 6 0.01 0.02 0.02 0.27 0.03 0.28 -0.05 0.02 0.01 17 1 -0.24 -0.02 0.16 0.15 0.14 0.27 0.09 0.09 -0.10 18 6 0.01 -0.02 0.02 0.27 -0.03 0.28 0.05 0.02 -0.01 19 1 -0.24 0.02 0.16 0.15 -0.14 0.27 -0.09 0.09 0.10 20 8 -0.02 0.00 -0.01 -0.28 0.00 -0.27 0.00 0.01 0.00 21 6 0.01 0.00 -0.01 -0.01 0.06 -0.06 0.05 0.01 0.00 22 6 0.01 0.00 -0.01 -0.01 -0.06 -0.06 -0.05 0.01 0.00 23 8 0.00 0.00 0.00 -0.05 0.09 -0.03 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 952.8243 973.8427 1009.9066 Red. masses -- 2.3850 1.2463 7.6811 Frc consts -- 1.2757 0.6964 4.6157 IR Inten -- 3.4075 21.5637 101.7375 Raman Activ -- 1.4823 23.2640 0.1491 Depolar (P) -- 0.7500 0.5499 0.7500 Depolar (U) -- 0.8571 0.7096 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.09 -0.02 -0.01 0.04 0.00 0.03 -0.02 2 6 0.00 0.07 0.09 -0.02 0.01 0.04 0.00 0.03 0.02 3 6 0.03 -0.02 0.19 0.02 0.00 -0.04 0.01 -0.01 0.01 4 1 0.11 -0.21 0.18 -0.07 0.14 0.05 0.01 -0.02 0.03 5 1 0.08 -0.12 0.28 -0.09 -0.16 -0.06 -0.01 -0.03 0.00 6 6 -0.03 -0.02 -0.19 0.02 0.00 -0.04 -0.01 -0.01 -0.01 7 1 -0.11 -0.21 -0.18 -0.07 -0.14 0.05 -0.01 -0.02 -0.03 8 1 -0.08 -0.12 -0.28 -0.09 0.16 -0.06 0.01 -0.03 0.00 9 1 -0.22 0.02 0.33 -0.09 0.00 0.07 0.05 0.04 -0.01 10 1 0.22 0.02 -0.33 -0.09 0.00 0.07 -0.05 0.04 0.01 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 12 6 0.10 -0.01 0.04 -0.03 0.02 0.04 -0.01 -0.01 0.01 13 1 0.12 -0.20 0.16 0.27 0.07 -0.21 0.09 -0.03 -0.05 14 6 -0.10 -0.01 -0.04 -0.03 -0.02 0.04 0.01 -0.01 -0.01 15 1 -0.12 -0.20 -0.16 0.27 -0.07 -0.21 -0.09 -0.03 0.05 16 6 0.01 0.01 0.01 0.00 -0.02 0.03 -0.14 -0.04 -0.14 17 1 -0.07 -0.02 0.06 0.46 0.09 -0.26 -0.27 0.25 -0.33 18 6 -0.01 0.01 -0.01 0.00 0.02 0.03 0.14 -0.04 0.14 19 1 0.07 -0.02 -0.06 0.46 -0.09 -0.26 0.27 0.25 0.33 20 8 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.55 0.00 21 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 -0.12 0.04 22 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.12 -0.04 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 28 29 30 A A A Frequencies -- 1066.0490 1067.3434 1097.1519 Red. masses -- 2.6873 1.7604 2.2139 Frc consts -- 1.7993 1.1816 1.5702 IR Inten -- 7.2273 4.6882 22.3152 Raman Activ -- 10.1437 14.9257 2.8584 Depolar (P) -- 0.2238 0.7499 0.7500 Depolar (U) -- 0.3658 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.14 -0.01 0.00 0.07 -0.02 0.01 -0.11 -0.02 2 6 -0.01 0.13 -0.01 0.00 0.07 0.02 -0.01 -0.11 0.02 3 6 -0.04 0.16 -0.05 0.04 -0.02 -0.03 0.02 0.04 0.08 4 1 0.00 0.20 -0.22 -0.01 -0.05 0.17 0.03 0.05 0.03 5 1 0.03 0.25 -0.02 -0.09 -0.07 -0.14 0.00 0.07 0.06 6 6 -0.04 -0.16 -0.05 -0.04 -0.03 0.03 -0.02 0.04 -0.08 7 1 0.00 -0.20 -0.21 0.01 -0.05 -0.17 -0.03 0.05 -0.03 8 1 0.02 -0.25 -0.02 0.09 -0.07 0.14 0.00 0.07 -0.06 9 1 -0.43 0.10 -0.13 -0.04 0.06 0.13 0.18 -0.06 -0.19 10 1 -0.43 -0.10 -0.13 0.03 0.05 -0.13 -0.18 -0.06 0.19 11 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.08 0.12 0.08 -0.02 -0.03 -0.04 -0.02 0.05 0.15 13 1 0.11 0.13 0.07 -0.07 -0.07 0.03 0.46 0.12 -0.26 14 6 0.08 -0.12 0.08 0.02 -0.04 0.04 0.02 0.05 -0.15 15 1 0.11 -0.13 0.07 0.07 -0.07 -0.03 -0.46 0.12 0.26 16 6 0.02 -0.01 -0.01 -0.09 -0.03 -0.03 -0.05 -0.01 -0.01 17 1 -0.10 -0.09 0.10 0.41 0.18 -0.41 0.14 0.10 -0.18 18 6 0.02 0.01 -0.01 0.09 -0.03 0.03 0.05 -0.01 0.01 19 1 -0.09 0.09 0.10 -0.41 0.18 0.41 -0.14 0.10 0.18 20 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.04 0.00 21 6 -0.01 0.00 0.01 0.06 0.05 0.07 0.04 0.03 0.03 22 6 -0.01 0.00 0.02 -0.06 0.05 -0.07 -0.04 0.03 -0.03 23 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1116.4806 1149.1142 1161.0469 Red. masses -- 1.4137 1.5525 2.1294 Frc consts -- 1.0382 1.2078 1.6913 IR Inten -- 2.4822 0.1803 27.6041 Raman Activ -- 2.0248 0.2550 0.7518 Depolar (P) -- 0.6966 0.7500 0.7494 Depolar (U) -- 0.8212 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.07 0.01 -0.06 0.00 -0.02 -0.02 0.02 2 6 -0.04 0.03 0.07 -0.01 -0.06 0.01 0.02 -0.02 -0.02 3 6 -0.02 0.06 -0.03 0.08 0.02 0.02 0.09 0.01 0.00 4 1 -0.03 0.15 -0.11 0.00 0.07 0.21 -0.02 0.09 0.23 5 1 0.01 -0.01 0.03 -0.12 -0.01 -0.16 -0.13 -0.05 -0.18 6 6 -0.02 -0.06 -0.03 -0.08 0.02 -0.02 -0.09 0.01 0.00 7 1 -0.03 -0.15 -0.11 0.00 0.07 -0.21 0.02 0.09 -0.23 8 1 0.01 0.01 0.03 0.12 -0.01 0.16 0.13 -0.05 0.18 9 1 0.39 0.11 -0.15 0.28 0.00 -0.20 -0.01 -0.02 -0.04 10 1 0.39 -0.11 -0.15 -0.28 0.00 0.20 0.00 -0.02 0.04 11 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 6 0.05 -0.01 -0.04 0.09 0.04 0.00 0.03 0.02 0.03 13 1 -0.23 -0.14 0.27 -0.30 -0.03 0.34 -0.02 -0.03 0.11 14 6 0.05 0.01 -0.04 -0.09 0.04 0.00 -0.03 0.02 -0.03 15 1 -0.23 0.14 0.27 0.30 -0.03 -0.34 0.02 -0.03 -0.11 16 6 -0.02 0.02 0.01 -0.01 -0.02 -0.04 0.03 0.04 0.10 17 1 0.14 0.22 -0.21 -0.23 0.00 0.03 0.56 -0.07 -0.03 18 6 -0.03 -0.02 0.01 0.01 -0.02 0.04 -0.03 0.04 -0.10 19 1 0.14 -0.22 -0.21 0.23 0.00 -0.03 -0.57 -0.07 0.03 20 8 0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.07 0.00 21 6 0.00 -0.01 -0.02 0.02 0.02 0.03 -0.08 -0.08 -0.10 22 6 0.00 0.01 -0.02 -0.02 0.02 -0.03 0.08 -0.08 0.10 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1166.1162 1182.1400 1189.0619 Red. masses -- 1.5250 1.5744 1.6783 Frc consts -- 1.2218 1.2963 1.3981 IR Inten -- 27.6542 15.3817 2.6015 Raman Activ -- 29.1551 1.6056 8.9006 Depolar (P) -- 0.2223 0.7500 0.4808 Depolar (U) -- 0.3638 0.8571 0.6494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 -0.07 0.01 0.07 -0.07 0.00 -0.02 2 6 -0.02 0.01 -0.05 0.07 0.01 -0.07 -0.07 0.00 -0.02 3 6 0.01 -0.05 0.03 0.10 0.00 -0.03 0.01 -0.09 0.03 4 1 0.01 -0.10 0.08 -0.04 0.11 0.24 -0.01 -0.04 0.04 5 1 -0.02 -0.02 -0.02 -0.16 -0.09 -0.23 0.01 -0.24 0.09 6 6 0.01 0.05 0.03 -0.10 0.00 0.03 0.01 0.09 0.03 7 1 0.01 0.10 0.08 0.04 0.11 -0.24 -0.01 0.04 0.04 8 1 -0.02 0.02 -0.02 0.16 -0.09 0.23 0.01 0.24 0.09 9 1 -0.16 0.01 -0.14 -0.34 -0.07 0.20 0.13 0.07 -0.38 10 1 -0.16 -0.01 -0.14 0.34 -0.07 -0.20 0.14 -0.07 -0.38 11 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 6 0.02 0.04 0.03 -0.03 -0.02 0.05 0.06 0.10 0.01 13 1 0.01 0.14 -0.03 0.20 0.02 -0.14 -0.19 0.33 0.04 14 6 0.02 -0.04 0.03 0.03 -0.02 -0.05 0.06 -0.10 0.01 15 1 0.01 -0.14 -0.03 -0.20 0.02 0.14 -0.19 -0.33 0.04 16 6 0.02 0.08 0.03 0.03 0.00 -0.04 -0.02 -0.03 -0.01 17 1 -0.20 0.54 -0.24 -0.28 -0.04 0.12 0.14 -0.24 0.09 18 6 0.02 -0.08 0.03 -0.03 0.00 0.04 -0.02 0.03 -0.01 19 1 -0.20 -0.54 -0.24 0.28 -0.04 -0.12 0.14 0.24 0.09 20 8 0.04 0.00 0.04 0.00 -0.01 0.00 -0.02 0.00 -0.02 21 6 -0.04 -0.02 -0.04 0.00 0.01 0.02 0.02 0.01 0.01 22 6 -0.04 0.02 -0.04 0.00 0.01 -0.02 0.02 -0.01 0.01 23 8 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1294.3378 1303.2993 1317.4774 Red. masses -- 1.2203 2.0895 1.5897 Frc consts -- 1.2045 2.0912 1.6258 IR Inten -- 1.1496 220.7387 115.2728 Raman Activ -- 9.8110 61.1312 10.9200 Depolar (P) -- 0.7500 0.2229 0.2185 Depolar (U) -- 0.8571 0.3646 0.3586 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.05 0.02 0.02 0.03 -0.02 0.00 0.01 2 6 -0.05 0.04 -0.05 0.02 -0.02 0.03 -0.02 0.00 0.01 3 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.01 -0.01 4 1 -0.01 0.03 -0.03 -0.04 0.19 -0.14 0.05 -0.25 0.17 5 1 0.01 0.09 -0.02 0.02 -0.06 0.05 -0.04 -0.04 -0.04 6 6 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 7 1 0.01 0.03 0.03 -0.04 -0.19 -0.14 0.05 0.25 0.17 8 1 -0.01 0.09 0.02 0.02 0.05 0.05 -0.04 0.04 -0.04 9 1 -0.29 0.06 -0.47 0.19 -0.03 0.31 -0.16 0.03 -0.34 10 1 0.29 0.06 0.47 0.19 0.03 0.31 -0.16 -0.03 -0.34 11 8 0.00 0.00 0.00 0.01 -0.03 0.01 0.01 -0.01 0.01 12 6 0.03 -0.04 0.02 -0.03 0.05 -0.02 0.00 -0.02 0.00 13 1 0.17 -0.35 0.14 -0.17 0.41 -0.17 0.15 -0.34 0.13 14 6 -0.03 -0.04 -0.02 -0.03 -0.05 -0.02 0.00 0.02 0.00 15 1 -0.17 -0.35 -0.14 -0.17 -0.41 -0.17 0.15 0.34 0.13 16 6 0.00 0.00 0.00 0.07 -0.05 0.02 0.02 -0.03 0.03 17 1 -0.01 0.02 -0.02 -0.04 -0.10 0.11 0.15 -0.21 0.11 18 6 0.00 0.00 0.00 0.07 0.05 0.02 0.02 0.03 0.03 19 1 0.01 0.02 0.02 -0.04 0.10 0.11 0.15 0.21 0.11 20 8 0.00 -0.01 0.00 0.08 0.00 0.07 0.05 0.00 0.05 21 6 0.01 0.00 0.00 -0.12 -0.06 -0.10 -0.08 -0.05 -0.09 22 6 -0.01 0.00 0.00 -0.12 0.06 -0.10 -0.08 0.05 -0.09 23 8 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.01 0.01 40 41 42 A A A Frequencies -- 1380.1038 1407.6679 1419.9461 Red. masses -- 1.1122 1.8132 1.0865 Frc consts -- 1.2482 2.1169 1.2907 IR Inten -- 5.0069 21.8751 1.5942 Raman Activ -- 8.5419 31.6501 3.9240 Depolar (P) -- 0.5588 0.2894 0.7500 Depolar (U) -- 0.7170 0.4489 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 -0.05 0.00 -0.09 0.03 0.00 -0.02 2 6 -0.04 0.01 0.02 -0.05 0.00 -0.09 -0.03 0.00 0.02 3 6 0.04 0.01 -0.01 0.01 -0.09 0.06 0.05 -0.01 0.00 4 1 0.07 -0.23 0.22 -0.09 0.43 -0.29 -0.09 0.48 -0.19 5 1 -0.13 0.42 -0.35 -0.04 0.29 -0.16 0.06 -0.42 0.20 6 6 0.04 -0.01 -0.01 0.01 0.09 0.06 -0.05 -0.01 0.00 7 1 0.07 0.23 0.22 -0.09 -0.43 -0.29 0.09 0.48 0.19 8 1 -0.13 -0.42 -0.35 -0.04 -0.29 -0.17 -0.06 -0.42 -0.20 9 1 0.13 0.03 0.08 0.04 0.00 0.05 0.01 0.01 -0.01 10 1 0.13 -0.03 0.08 0.04 0.00 0.05 -0.01 0.01 0.01 11 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.01 -0.01 0.05 -0.07 0.06 0.00 0.00 -0.01 13 1 -0.08 0.17 -0.06 0.07 -0.11 0.07 0.02 -0.04 0.00 14 6 0.00 -0.01 -0.01 0.05 0.07 0.06 0.00 0.00 0.01 15 1 -0.08 -0.17 -0.06 0.07 0.11 0.07 -0.02 -0.04 -0.01 16 6 -0.01 0.01 0.01 -0.02 0.03 0.02 0.00 0.00 0.01 17 1 0.08 -0.04 0.01 0.17 -0.12 0.06 -0.01 0.04 -0.02 18 6 -0.01 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.00 -0.01 19 1 0.08 0.04 0.01 0.17 0.12 0.06 0.01 0.04 0.02 20 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 21 6 0.01 0.00 0.00 -0.02 -0.02 -0.04 0.00 0.00 0.00 22 6 0.01 0.00 0.00 -0.02 0.02 -0.04 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1465.3387 1515.0842 1529.0013 Red. masses -- 1.5289 1.3789 1.4037 Frc consts -- 1.9342 1.8649 1.9334 IR Inten -- 4.8819 7.4898 1.1215 Raman Activ -- 1.6420 0.3291 0.3166 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.02 -0.09 2 6 0.01 0.00 0.00 0.00 0.02 0.00 0.06 0.02 0.09 3 6 0.00 0.00 0.00 0.01 -0.09 0.08 0.02 0.00 0.04 4 1 0.01 -0.05 0.02 -0.07 0.36 -0.23 0.01 0.06 -0.02 5 1 -0.01 0.02 -0.02 -0.06 0.46 -0.24 -0.03 0.04 -0.03 6 6 0.00 0.00 0.00 -0.01 -0.09 -0.08 -0.02 0.00 -0.04 7 1 -0.01 -0.05 -0.02 0.07 0.36 0.23 -0.01 0.06 0.02 8 1 0.01 0.02 0.02 0.06 0.46 0.24 0.03 0.04 0.03 9 1 -0.01 0.00 0.02 0.05 0.02 0.11 -0.27 0.03 -0.38 10 1 0.01 0.00 -0.02 -0.05 0.02 -0.11 0.27 0.03 0.38 11 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 -0.06 0.00 13 1 -0.02 0.03 0.00 0.02 -0.08 0.02 -0.23 0.42 -0.16 14 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 -0.06 0.00 15 1 0.02 0.03 0.00 -0.02 -0.08 -0.02 0.23 0.42 0.16 16 6 0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.23 0.58 -0.28 0.00 0.01 -0.01 0.01 0.00 0.00 18 6 -0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.23 0.58 0.28 0.00 0.01 0.01 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1545.5414 1600.8746 1655.5189 Red. masses -- 2.3407 1.7026 3.6803 Frc consts -- 3.2942 2.5708 5.9430 IR Inten -- 31.2752 4.0466 7.2436 Raman Activ -- 92.7640 5.2957 5.9583 Depolar (P) -- 0.2791 0.4924 0.7428 Depolar (U) -- 0.4363 0.6599 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.06 0.08 0.00 0.11 0.05 0.09 0.05 2 6 0.00 0.06 -0.06 0.08 0.00 0.11 0.05 -0.09 0.05 3 6 -0.01 0.07 0.00 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 4 1 0.07 -0.21 0.10 -0.06 0.15 -0.10 -0.14 0.22 0.09 5 1 0.02 -0.31 0.19 0.01 0.13 -0.07 0.17 0.23 0.04 6 6 -0.01 -0.07 0.00 -0.01 0.04 -0.01 -0.01 0.05 -0.02 7 1 0.07 0.21 0.10 -0.06 -0.15 -0.10 -0.15 -0.22 0.10 8 1 0.02 0.31 0.19 0.01 -0.13 -0.07 0.17 -0.23 0.05 9 1 -0.02 0.03 0.22 -0.31 0.00 -0.42 0.07 -0.10 0.00 10 1 -0.02 -0.03 0.22 -0.31 0.00 -0.42 0.07 0.10 0.00 11 8 0.01 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.01 12 6 0.03 -0.08 0.02 -0.02 -0.09 -0.03 -0.08 0.22 -0.05 13 1 -0.11 0.19 -0.06 -0.20 0.26 -0.17 0.19 -0.28 0.12 14 6 0.03 0.08 0.02 -0.02 0.09 -0.03 -0.08 -0.22 -0.05 15 1 -0.12 -0.19 -0.06 -0.20 -0.26 -0.17 0.19 0.28 0.12 16 6 -0.05 0.19 0.00 -0.01 0.05 0.00 -0.01 0.21 -0.02 17 1 0.30 -0.16 0.17 0.05 -0.02 0.04 0.13 -0.10 0.21 18 6 -0.05 -0.19 0.00 -0.01 -0.05 0.00 -0.01 -0.21 -0.02 19 1 0.30 0.16 0.17 0.05 0.02 0.04 0.13 0.10 0.21 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 22 6 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 23 8 0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 49 50 51 A A A Frequencies -- 1669.5618 1702.9785 1725.3102 Red. masses -- 1.1683 1.1364 2.6369 Frc consts -- 1.9187 1.9418 4.6247 IR Inten -- 17.5069 6.2648 14.1853 Raman Activ -- 14.0534 19.3563 12.3530 Depolar (P) -- 0.7500 0.7005 0.7500 Depolar (U) -- 0.8571 0.8239 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.01 -0.02 -0.02 0.11 0.07 0.12 2 6 -0.02 0.01 -0.02 -0.01 0.02 -0.02 -0.11 0.07 -0.12 3 6 -0.01 -0.04 -0.04 -0.01 -0.02 -0.05 -0.01 0.00 0.00 4 1 -0.22 0.19 0.40 -0.21 0.16 0.44 0.09 -0.03 -0.32 5 1 0.35 0.23 0.23 0.35 0.19 0.25 -0.18 -0.09 -0.15 6 6 0.01 -0.04 0.04 -0.01 0.02 -0.05 0.01 0.00 0.00 7 1 0.22 0.19 -0.40 -0.21 -0.16 0.44 -0.09 -0.03 0.32 8 1 -0.35 0.23 -0.23 0.35 -0.19 0.25 0.18 -0.09 0.15 9 1 0.03 0.02 0.04 0.00 0.02 0.01 0.12 0.09 0.20 10 1 -0.03 0.02 -0.04 0.00 -0.02 0.01 -0.12 0.09 -0.20 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.03 0.03 0.01 -0.03 0.01 0.13 -0.10 0.12 13 1 -0.03 0.13 -0.02 -0.03 0.04 -0.01 -0.10 0.42 -0.05 14 6 -0.03 -0.03 -0.03 0.01 0.03 0.01 -0.13 -0.10 -0.12 15 1 0.03 0.13 0.02 -0.03 -0.04 -0.01 0.10 0.42 0.05 16 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.01 -0.03 0.02 -0.01 -0.01 18 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.02 -0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.6718 2064.4957 3206.6776 Red. masses -- 12.7054 12.3336 1.0742 Frc consts -- 29.3672 30.9720 6.5082 IR Inten -- 637.9710 229.8831 9.0426 Raman Activ -- 34.3006 96.3864 54.1549 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 4 1 -0.01 -0.03 0.04 0.01 -0.04 0.02 -0.10 -0.03 -0.01 5 1 0.02 0.01 0.03 0.00 -0.01 0.01 0.48 -0.21 -0.47 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 7 1 0.01 -0.03 -0.04 0.01 0.04 0.02 0.10 -0.03 0.01 8 1 -0.02 0.01 -0.03 0.00 0.01 0.01 -0.48 -0.21 0.46 9 1 0.04 0.00 0.00 -0.02 0.01 0.01 0.00 0.01 0.00 10 1 -0.04 0.00 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 11 8 0.13 0.34 0.09 0.11 0.32 0.08 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 6 -0.02 0.05 -0.02 0.03 -0.04 0.02 0.00 0.00 0.00 17 1 0.05 -0.09 0.05 -0.08 0.13 -0.03 0.00 0.00 0.00 18 6 0.02 0.05 0.02 0.03 0.04 0.02 0.00 0.00 0.00 19 1 -0.05 -0.09 -0.05 -0.08 -0.13 -0.03 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.00 21 6 0.22 -0.51 0.16 -0.19 0.54 -0.14 0.00 0.00 0.00 22 6 -0.22 -0.51 -0.16 -0.19 -0.54 -0.14 0.00 0.00 0.00 23 8 -0.13 0.34 -0.09 0.11 -0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3227.9091 3289.7799 3304.3977 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5737 6.9389 7.0213 IR Inten -- 20.7374 3.3046 7.8773 Raman Activ -- 182.1548 18.4286 38.7244 Depolar (P) -- 0.1832 0.7500 0.5734 Depolar (U) -- 0.3096 0.8571 0.7289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 0.04 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 4 1 -0.15 -0.05 -0.03 0.63 0.25 0.19 0.61 0.25 0.19 5 1 0.47 -0.20 -0.45 0.05 -0.03 -0.06 0.09 -0.05 -0.10 6 6 -0.03 -0.02 0.04 0.06 -0.02 0.01 -0.06 0.02 -0.01 7 1 -0.15 0.05 -0.03 -0.62 0.25 -0.19 0.62 -0.25 0.19 8 1 0.47 0.20 -0.46 -0.05 -0.03 0.06 0.09 0.05 -0.10 9 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 10 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.4202 3350.4149 3362.7803 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1328 7.1942 7.2866 IR Inten -- 1.1660 4.0821 10.0504 Raman Activ -- 48.8998 88.7968 19.7447 Depolar (P) -- 0.7500 0.7498 0.7499 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.01 0.05 -0.01 -0.01 -0.05 0.00 2 6 0.00 0.03 0.00 0.01 -0.05 -0.01 0.01 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.01 -0.01 -0.04 -0.02 -0.01 0.03 0.01 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 0.01 -0.04 0.02 -0.01 -0.03 0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 9 1 0.04 -0.32 -0.04 -0.07 0.54 0.06 -0.08 0.61 0.07 10 1 -0.04 -0.32 0.04 -0.07 -0.54 0.06 0.08 0.61 -0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.03 -0.04 0.02 0.02 0.03 -0.02 -0.01 -0.02 13 1 0.33 0.31 0.44 -0.23 -0.22 -0.31 0.17 0.16 0.23 14 6 0.03 -0.03 0.04 0.02 -0.02 0.03 0.02 -0.01 0.02 15 1 -0.33 0.31 -0.44 -0.23 0.22 -0.31 -0.17 0.15 -0.23 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3373.0260 3469.9838 3487.5975 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3631 7.7393 7.8859 IR Inten -- 13.0761 0.1234 1.2539 Raman Activ -- 212.3684 42.8636 73.3869 Depolar (P) -- 0.1480 0.7498 0.1018 Depolar (U) -- 0.2578 0.8570 0.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 0.43 0.05 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.06 -0.44 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.28 0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.28 -0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 17 1 0.00 0.00 0.00 0.22 0.41 0.52 0.22 0.43 0.53 18 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 19 1 0.00 0.00 0.00 -0.22 0.42 -0.53 0.22 -0.42 0.52 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.137352002.884272628.21429 X 1.00000 0.00003 0.00152 Y -0.00003 1.00000 -0.00001 Z -0.00152 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03296 Rotational constants (GHZ): 1.20225 0.90107 0.68668 1 imaginary frequencies ignored. Zero-point vibrational energy 513161.0 (Joules/Mol) 122.64843 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.45 189.21 223.18 277.21 331.15 (Kelvin) 379.09 381.63 580.30 627.54 696.10 846.12 891.26 914.00 933.55 986.65 1138.84 1165.97 1178.88 1219.76 1239.20 1291.18 1332.73 1349.40 1370.90 1401.14 1453.03 1533.80 1535.67 1578.55 1606.36 1653.32 1670.49 1677.78 1700.83 1710.79 1862.26 1875.15 1895.55 1985.66 2025.32 2042.98 2108.29 2179.87 2199.89 2223.69 2303.30 2381.92 2402.12 2450.20 2482.33 2849.74 2970.35 4613.69 4644.24 4733.25 4754.29 4804.67 4820.49 4838.28 4853.03 4992.53 5017.87 Zero-point correction= 0.195453 (Hartree/Particle) Thermal correction to Energy= 0.204911 Thermal correction to Enthalpy= 0.205856 Thermal correction to Gibbs Free Energy= 0.159910 Sum of electronic and zero-point Energies= -605.408138 Sum of electronic and thermal Energies= -605.398680 Sum of electronic and thermal Enthalpies= -605.397735 Sum of electronic and thermal Free Energies= -605.443681 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.584 37.053 96.701 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.806 31.091 24.816 Vibration 1 0.595 1.980 5.129 Vibration 2 0.612 1.922 2.924 Vibration 3 0.620 1.897 2.608 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.639 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.950 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.279759D-73 -73.553217 -169.362540 Total V=0 0.223150D+17 16.348597 37.644036 Vib (Bot) 0.297682D-87 -87.526247 -201.536632 Vib (Bot) 1 0.484354D+01 0.685163 1.577645 Vib (Bot) 2 0.154966D+01 0.190236 0.438033 Vib (Bot) 3 0.130520D+01 0.115678 0.266358 Vib (Bot) 4 0.103774D+01 0.016087 0.037041 Vib (Bot) 5 0.855680D+00 -0.067689 -0.155859 Vib (Bot) 6 0.735903D+00 -0.133179 -0.306656 Vib (Bot) 7 0.730367D+00 -0.136459 -0.314209 Vib (Bot) 8 0.440830D+00 -0.355729 -0.819096 Vib (Bot) 9 0.397556D+00 -0.400602 -0.922420 Vib (Bot) 10 0.344553D+00 -0.462744 -1.065506 Vib (Bot) 11 0.257016D+00 -0.590039 -1.358615 Vib (Bot) 12 0.236213D+00 -0.626697 -1.443023 Vib (V=0) 0.237447D+03 2.375567 5.469944 Vib (V=0) 1 0.536928D+01 0.729916 1.680693 Vib (V=0) 2 0.212832D+01 0.328038 0.755334 Vib (V=0) 3 0.189770D+01 0.278227 0.640640 Vib (V=0) 4 0.165191D+01 0.217986 0.501932 Vib (V=0) 5 0.149105D+01 0.173493 0.399483 Vib (V=0) 6 0.138969D+01 0.142919 0.329083 Vib (V=0) 7 0.138512D+01 0.141487 0.325786 Vib (V=0) 8 0.116658D+01 0.066915 0.154078 Vib (V=0) 9 0.113879D+01 0.056443 0.129965 Vib (V=0) 10 0.110722D+01 0.044234 0.101853 Vib (V=0) 11 0.106219D+01 0.026202 0.060333 Vib (V=0) 12 0.105299D+01 0.022424 0.051632 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100627D+07 6.002715 13.821762 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009691 -0.000103417 0.000002390 2 6 0.000057405 0.000008062 0.000014668 3 6 0.000078248 0.000072538 -0.000003864 4 1 -0.000076280 -0.000005190 0.000000621 5 1 -0.000008522 -0.000002017 0.000001867 6 6 0.000005056 0.000014904 0.000015531 7 1 -0.000026793 -0.000005341 -0.000015115 8 1 0.000005717 -0.000000886 -0.000006671 9 1 -0.000015163 -0.000022329 -0.000005908 10 1 0.000025528 0.000026419 -0.000005237 11 8 0.000004205 -0.000018671 0.000008341 12 6 -0.000043440 -0.000013814 -0.000082709 13 1 0.000004734 -0.000001299 0.000012085 14 6 -0.000022271 0.000032175 0.000064542 15 1 -0.000000112 -0.000005272 -0.000007937 16 6 0.000026777 0.000030621 0.000024218 17 1 -0.000012418 -0.000009209 0.000002779 18 6 -0.000030586 -0.000035184 -0.000022045 19 1 -0.000005000 0.000045591 0.000017167 20 8 0.000031183 -0.000025903 0.000024879 21 6 -0.000002266 0.000004239 -0.000057237 22 6 0.000000225 0.000015231 0.000007737 23 8 -0.000005918 -0.000001248 0.000009899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103417 RMS 0.000030509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042578 RMS 0.000005897 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02158 0.00020 0.00164 0.00305 0.00344 Eigenvalues --- 0.00459 0.00493 0.00734 0.00795 0.00841 Eigenvalues --- 0.00884 0.01068 0.01070 0.01275 0.01337 Eigenvalues --- 0.01477 0.01713 0.01773 0.02281 0.02329 Eigenvalues --- 0.02385 0.02586 0.02711 0.03450 0.03569 Eigenvalues --- 0.03798 0.03954 0.04156 0.04386 0.04531 Eigenvalues --- 0.04835 0.05161 0.05436 0.06233 0.06794 Eigenvalues --- 0.07523 0.07792 0.07792 0.10259 0.11435 Eigenvalues --- 0.11808 0.13339 0.14728 0.17188 0.21959 Eigenvalues --- 0.21982 0.23715 0.24194 0.27480 0.29718 Eigenvalues --- 0.29824 0.30694 0.31819 0.32705 0.34133 Eigenvalues --- 0.36654 0.36825 0.37071 0.39661 0.39842 Eigenvalues --- 0.47548 0.81918 0.83493 Eigenvectors required to have negative eigenvalues: R4 R10 R24 R25 R12 1 -0.33956 -0.33952 -0.23313 -0.23297 -0.17666 R6 R5 R11 R29 R32 1 -0.17666 -0.17302 -0.17299 -0.14233 -0.14233 Angle between quadratic step and forces= 57.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019155 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87016 0.00000 0.00000 -0.00001 -0.00001 2.87016 R2 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R3 2.58895 0.00003 0.00000 0.00004 0.00004 2.58899 R4 4.27160 -0.00001 0.00000 0.00055 0.00055 4.27215 R5 4.73707 -0.00001 0.00000 -0.00049 -0.00049 4.73658 R6 5.35838 0.00000 0.00000 0.00103 0.00103 5.35941 R7 2.87020 -0.00001 0.00000 -0.00005 -0.00005 2.87016 R8 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02953 R9 2.58893 0.00003 0.00000 0.00006 0.00006 2.58899 R10 4.27243 0.00000 0.00000 -0.00028 -0.00028 4.27216 R11 4.73674 0.00000 0.00000 -0.00016 -0.00016 4.73658 R12 5.35914 0.00000 0.00000 0.00027 0.00027 5.35941 R13 2.03905 -0.00002 0.00000 -0.00008 -0.00008 2.03897 R14 2.04997 -0.00001 0.00000 -0.00004 -0.00004 2.04993 R15 2.94579 -0.00001 0.00000 -0.00004 -0.00004 2.94575 R16 5.07840 0.00000 0.00000 0.00091 0.00091 5.07931 R17 5.02578 0.00001 0.00000 0.00056 0.00056 5.02634 R18 4.58404 0.00000 0.00000 0.00017 0.00017 4.58421 R19 2.03901 -0.00001 0.00000 -0.00004 -0.00004 2.03897 R20 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04993 R21 5.02618 0.00000 0.00000 0.00015 0.00015 5.02634 R22 4.58439 0.00000 0.00000 -0.00018 -0.00018 4.58421 R23 5.07911 0.00000 0.00000 0.00020 0.00020 5.07931 R24 4.98519 -0.00001 0.00000 -0.00094 -0.00094 4.98425 R25 4.98292 0.00000 0.00000 0.00133 0.00133 4.98425 R26 2.25099 0.00000 0.00000 -0.00001 -0.00001 2.25098 R27 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R28 2.64117 -0.00004 0.00000 -0.00010 -0.00010 2.64107 R29 5.15524 0.00000 0.00000 -0.00058 -0.00058 5.15465 R30 5.23377 0.00000 0.00000 -0.00059 -0.00059 5.23319 R31 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R32 5.15450 0.00001 0.00000 0.00015 0.00015 5.15465 R33 5.23441 -0.00001 0.00000 -0.00122 -0.00122 5.23319 R34 2.00934 0.00000 0.00000 0.00003 0.00003 2.00937 R35 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-1.37886 -0.00001 0.00000 -0.00018 -0.00018 -1.37904 D180 1.74235 0.00000 0.00000 0.00001 0.00001 1.74237 D181 -1.55327 0.00000 0.00000 -0.00001 -0.00001 -1.55328 D182 3.09149 0.00000 0.00000 -0.00016 -0.00016 3.09132 D183 -0.07048 0.00000 0.00000 0.00003 0.00003 -0.07046 D184 2.02229 0.00000 0.00000 -0.00053 -0.00053 2.02176 D185 0.38387 0.00000 0.00000 -0.00069 -0.00069 0.38318 D186 -2.77810 0.00000 0.00000 -0.00050 -0.00050 -2.77860 D187 0.11970 -0.00001 0.00000 -0.00014 -0.00014 0.11956 D188 1.09052 -0.00001 0.00000 -0.00029 -0.00029 1.09022 D189 -2.03308 -0.00001 0.00000 -0.00032 -0.00032 -2.03339 D190 -1.08804 0.00000 0.00000 0.00010 0.00010 -1.08794 D191 -0.11722 0.00000 0.00000 -0.00006 -0.00006 -0.11728 D192 3.04237 0.00000 0.00000 -0.00008 -0.00008 3.04229 D193 -0.11965 0.00000 0.00000 0.00009 0.00009 -0.11956 D194 2.03301 0.00000 0.00000 0.00038 0.00038 2.03339 D195 -1.09043 0.00000 0.00000 0.00021 0.00021 -1.09022 D196 1.08805 0.00000 0.00000 -0.00011 -0.00011 1.08794 D197 -3.04248 0.00000 0.00000 0.00019 0.00019 -3.04229 D198 0.11726 0.00000 0.00000 0.00002 0.00002 0.11728 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001427 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.604645D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5188 -DE/DX = 0.0 ! ! R2 R(1,10) 1.074 -DE/DX = 0.0 ! ! R3 R(1,14) 1.37 -DE/DX = 0.0 ! ! R4 R(1,18) 2.2604 -DE/DX = 0.0 ! ! R5 R(1,19) 2.5068 -DE/DX = 0.0 ! ! R6 R(1,22) 2.8355 -DE/DX = 0.0 ! ! R7 R(2,6) 1.5188 -DE/DX = 0.0 ! ! R8 R(2,9) 1.074 -DE/DX = 0.0 ! ! R9 R(2,12) 1.37 -DE/DX = 0.0 ! ! R10 R(2,16) 2.2609 -DE/DX = 0.0 ! ! R11 R(2,17) 2.5066 -DE/DX = 0.0 ! ! R12 R(2,21) 2.8359 -DE/DX = 0.0 ! ! R13 R(3,4) 1.079 -DE/DX = 0.0 ! ! R14 R(3,5) 1.0848 -DE/DX = 0.0 ! ! R15 R(3,6) 1.5588 -DE/DX = 0.0 ! ! R16 R(4,11) 2.6874 -DE/DX = 0.0 ! ! R17 R(4,20) 2.6595 -DE/DX = 0.0 ! ! R18 R(4,22) 2.4258 -DE/DX = 0.0 ! ! R19 R(6,7) 1.079 -DE/DX = 0.0 ! ! R20 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R21 R(7,20) 2.6597 -DE/DX = 0.0 ! ! R22 R(7,21) 2.426 -DE/DX = 0.0 ! ! R23 R(7,23) 2.6877 -DE/DX = 0.0 ! ! R24 R(9,16) 2.638 -DE/DX = 0.0 ! ! R25 R(10,18) 2.6368 -DE/DX = 0.0 ! ! R26 R(11,22) 1.1912 -DE/DX = 0.0 ! ! R27 R(12,13) 1.0731 -DE/DX = 0.0 ! ! R28 R(12,14) 1.3976 -DE/DX = 0.0 ! ! R29 R(12,16) 2.728 -DE/DX = 0.0 ! ! R30 R(12,17) 2.7696 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0731 -DE/DX = 0.0 ! ! R32 R(14,18) 2.7276 -DE/DX = 0.0 ! ! R33 R(14,19) 2.7699 -DE/DX = 0.0 ! ! R34 R(16,17) 1.0633 -DE/DX = 0.0 ! ! R35 R(16,18) 1.3731 -DE/DX = 0.0 ! ! R36 R(16,21) 1.4814 -DE/DX = 0.0 ! ! R37 R(18,19) 1.0633 -DE/DX = 0.0 ! ! R38 R(18,22) 1.4814 -DE/DX = 0.0 ! ! R39 R(20,21) 1.3956 -DE/DX = 0.0 ! ! R40 R(20,22) 1.3955 -DE/DX = 0.0 ! ! R41 R(21,23) 1.1912 -DE/DX = 0.0 ! ! A1 A(3,1,10) 115.9957 -DE/DX = 0.0 ! ! A2 A(3,1,14) 119.597 -DE/DX = 0.0 ! ! A3 A(3,1,18) 98.6138 -DE/DX = 0.0 ! ! A4 A(3,1,19) 123.099 -DE/DX = 0.0 ! ! A5 A(3,1,22) 77.6216 -DE/DX = 0.0 ! ! A6 A(10,1,14) 120.0601 -DE/DX = 0.0 ! ! A7 A(10,1,19) 81.9314 -DE/DX = 0.0 ! ! A8 A(10,1,22) 86.8022 -DE/DX = 0.0 ! ! A9 A(14,1,22) 124.8139 -DE/DX = 0.0 ! ! A10 A(19,1,22) 48.4055 -DE/DX = 0.0 ! ! A11 A(6,2,9) 115.9771 -DE/DX = 0.0 ! ! A12 A(6,2,12) 119.5943 -DE/DX = 0.0 ! ! A13 A(6,2,16) 98.612 -DE/DX = 0.0 ! ! A14 A(6,2,17) 123.1008 -DE/DX = 0.0 ! ! A15 A(6,2,21) 77.6244 -DE/DX = 0.0 ! ! A16 A(9,2,12) 120.0618 -DE/DX = 0.0 ! ! A17 A(9,2,17) 81.9878 -DE/DX = 0.0 ! ! A18 A(9,2,21) 86.8419 -DE/DX = 0.0 ! ! A19 A(12,2,21) 124.8102 -DE/DX = 0.0 ! ! A20 A(17,2,21) 48.4077 -DE/DX = 0.0 ! ! A21 A(1,3,4) 111.4399 -DE/DX = 0.0 ! ! A22 A(1,3,5) 105.9764 -DE/DX = 0.0 ! ! A23 A(1,3,6) 112.5891 -DE/DX = 0.0 ! ! A24 A(4,3,5) 106.239 -DE/DX = 0.0 ! ! A25 A(4,3,6) 111.6726 -DE/DX = 0.0 ! ! A26 A(5,3,6) 108.5109 -DE/DX = 0.0 ! ! A27 A(3,4,11) 123.7321 -DE/DX = 0.0 ! ! A28 A(3,4,20) 109.5957 -DE/DX = 0.0 ! ! A29 A(3,4,22) 106.1034 -DE/DX = 0.0 ! ! A30 A(11,4,20) 50.1678 -DE/DX = 0.0 ! ! A31 A(2,6,3) 112.5893 -DE/DX = 0.0 ! ! A32 A(2,6,7) 111.4175 -DE/DX = 0.0 ! ! A33 A(2,6,8) 105.9745 -DE/DX = 0.0 ! ! A34 A(3,6,7) 111.6792 -DE/DX = 0.0 ! ! A35 A(3,6,8) 108.519 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.2495 -DE/DX = 0.0 ! ! A37 A(6,7,20) 109.5974 -DE/DX = 0.0 ! ! A38 A(6,7,21) 106.1209 -DE/DX = 0.0 ! ! A39 A(6,7,23) 123.7587 -DE/DX = 0.0 ! ! A40 A(20,7,23) 50.1618 -DE/DX = 0.0 ! ! A41 A(2,12,13) 120.0895 -DE/DX = 0.0 ! ! A42 A(2,12,14) 118.9891 -DE/DX = 0.0 ! ! A43 A(13,12,14) 119.3695 -DE/DX = 0.0 ! ! A44 A(13,12,16) 112.6549 -DE/DX = 0.0 ! ! A45 A(13,12,17) 90.447 -DE/DX = 0.0 ! ! A46 A(14,12,16) 89.7316 -DE/DX = 0.0 ! ! A47 A(14,12,17) 102.9588 -DE/DX = 0.0 ! ! A48 A(1,14,12) 118.9942 -DE/DX = 0.0 ! ! A49 A(1,14,15) 120.0855 -DE/DX = 0.0 ! ! A50 A(12,14,15) 119.3717 -DE/DX = 0.0 ! ! A51 A(12,14,18) 89.7535 -DE/DX = 0.0 ! ! A52 A(12,14,19) 102.9837 -DE/DX = 0.0 ! ! A53 A(15,14,18) 112.6478 -DE/DX = 0.0 ! ! A54 A(15,14,19) 90.4396 -DE/DX = 0.0 ! ! A55 A(2,16,18) 107.3985 -DE/DX = 0.0 ! ! A56 A(9,16,12) 46.5588 -DE/DX = 0.0 ! ! A57 A(9,16,17) 75.5069 -DE/DX = 0.0 ! ! A58 A(9,16,18) 131.1559 -DE/DX = 0.0 ! ! A59 A(9,16,21) 87.8473 -DE/DX = 0.0 ! ! A60 A(12,16,18) 90.2524 -DE/DX = 0.0 ! ! A61 A(12,16,21) 125.7156 -DE/DX = 0.0 ! ! A62 A(17,16,18) 126.5999 -DE/DX = 0.0 ! ! A63 A(17,16,21) 119.7354 -DE/DX = 0.0 ! ! A64 A(18,16,21) 108.0076 -DE/DX = 0.0 ! ! A65 A(1,18,16) 107.4147 -DE/DX = 0.0 ! ! A66 A(10,18,14) 46.5724 -DE/DX = 0.0 ! ! A67 A(10,18,16) 131.1864 -DE/DX = 0.0 ! ! A68 A(10,18,19) 75.5199 -DE/DX = 0.0 ! ! A69 A(10,18,22) 87.8457 -DE/DX = 0.0 ! ! A70 A(14,18,16) 90.2625 -DE/DX = 0.0 ! ! A71 A(14,18,22) 125.7196 -DE/DX = 0.0 ! ! A72 A(16,18,19) 126.5987 -DE/DX = 0.0 ! ! A73 A(16,18,22) 108.0076 -DE/DX = 0.0 ! ! A74 A(19,18,22) 119.7109 -DE/DX = 0.0 ! ! A75 A(4,20,7) 52.5786 -DE/DX = 0.0 ! ! A76 A(4,20,21) 107.7014 -DE/DX = 0.0 ! ! A77 A(7,20,22) 107.6936 -DE/DX = 0.0 ! ! A78 A(21,20,22) 110.2005 -DE/DX = 0.0 ! ! A79 A(2,21,7) 47.7038 -DE/DX = 0.0 ! ! A80 A(2,21,20) 113.0615 -DE/DX = 0.0 ! ! A81 A(2,21,23) 102.6534 -DE/DX = 0.0 ! ! A82 A(7,21,16) 95.6458 -DE/DX = 0.0 ! ! A83 A(16,21,20) 106.663 -DE/DX = 0.0 ! ! A84 A(16,21,23) 131.1106 -DE/DX = 0.0 ! ! A85 A(20,21,23) 122.2164 -DE/DX = 0.0 ! ! A86 A(1,22,4) 47.717 -DE/DX = 0.0 ! ! A87 A(1,22,11) 102.6349 -DE/DX = 0.0 ! ! A88 A(1,22,20) 113.0731 -DE/DX = 0.0 ! ! A89 A(4,22,18) 95.6527 -DE/DX = 0.0 ! ! A90 A(11,22,18) 131.0961 -DE/DX = 0.0 ! ! A91 A(11,22,20) 122.2261 -DE/DX = 0.0 ! ! A92 A(18,22,20) 106.6676 -DE/DX = 0.0 ! ! D1 D(10,1,3,4) -44.1504 -DE/DX = 0.0 ! ! D2 D(10,1,3,5) 70.9962 -DE/DX = 0.0 ! ! D3 D(10,1,3,6) -170.5278 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) 159.2282 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) -85.6252 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) 32.8508 -DE/DX = 0.0 ! ! D7 D(18,1,3,4) 59.3694 -DE/DX = 0.0 ! ! D8 D(18,1,3,5) 174.5159 -DE/DX = 0.0 ! ! D9 D(18,1,3,6) -67.008 -DE/DX = 0.0 ! ! D10 D(19,1,3,4) 53.4041 -DE/DX = 0.0 ! ! D11 D(19,1,3,5) 168.5507 -DE/DX = 0.0 ! ! D12 D(19,1,3,6) -72.9733 -DE/DX = 0.0 ! ! D13 D(22,1,3,4) 36.0291 -DE/DX = 0.0 ! ! D14 D(22,1,3,5) 151.1757 -DE/DX = 0.0 ! ! D15 D(22,1,3,6) -90.3483 -DE/DX = 0.0 ! ! D16 D(3,1,14,12) -34.9274 -DE/DX = 0.0 ! ! D17 D(3,1,14,15) 159.3489 -DE/DX = 0.0 ! ! D18 D(10,1,14,12) 169.4084 -DE/DX = 0.0 ! ! D19 D(10,1,14,15) 3.6848 -DE/DX = 0.0 ! ! D20 D(22,1,14,12) 60.5066 -DE/DX = 0.0 ! ! D21 D(22,1,14,15) -105.217 -DE/DX = 0.0 ! ! D22 D(3,1,18,16) 62.9623 -DE/DX = 0.0 ! ! D23 D(3,1,22,4) -19.2187 -DE/DX = 0.0 ! ! D24 D(3,1,22,11) -96.3137 -DE/DX = 0.0 ! ! D25 D(3,1,22,20) 37.2772 -DE/DX = 0.0 ! ! D26 D(10,1,22,4) 98.2779 -DE/DX = 0.0 ! ! D27 D(10,1,22,11) 21.1829 -DE/DX = 0.0 ! ! D28 D(10,1,22,20) 154.7738 -DE/DX = 0.0 ! ! D29 D(14,1,22,4) -136.8174 -DE/DX = 0.0 ! ! D30 D(14,1,22,11) 146.0876 -DE/DX = 0.0 ! ! D31 D(14,1,22,20) -80.3215 -DE/DX = 0.0 ! ! D32 D(19,1,22,4) -179.6761 -DE/DX = 0.0 ! ! D33 D(19,1,22,11) 103.2289 -DE/DX = 0.0 ! ! D34 D(19,1,22,20) -123.1802 -DE/DX = 0.0 ! ! D35 D(9,2,6,3) 170.5642 -DE/DX = 0.0 ! ! D36 D(9,2,6,7) 44.1958 -DE/DX = 0.0 ! ! D37 D(9,2,6,8) -70.9509 -DE/DX = 0.0 ! ! D38 D(12,2,6,3) -32.8642 -DE/DX = 0.0 ! ! D39 D(12,2,6,7) -159.2326 -DE/DX = 0.0 ! ! D40 D(12,2,6,8) 85.6207 -DE/DX = 0.0 ! ! D41 D(16,2,6,3) 66.9935 -DE/DX = 0.0 ! ! D42 D(16,2,6,7) -59.3749 -DE/DX = 0.0 ! ! D43 D(16,2,6,8) -174.5216 -DE/DX = 0.0 ! ! D44 D(17,2,6,3) 72.9471 -DE/DX = 0.0 ! ! D45 D(17,2,6,7) -53.4212 -DE/DX = 0.0 ! ! D46 D(17,2,6,8) -168.5679 -DE/DX = 0.0 ! ! D47 D(21,2,6,3) 90.3317 -DE/DX = 0.0 ! ! D48 D(21,2,6,7) -36.0367 -DE/DX = 0.0 ! ! D49 D(21,2,6,8) -151.1834 -DE/DX = 0.0 ! ! D50 D(6,2,12,13) -159.3423 -DE/DX = 0.0 ! ! D51 D(6,2,12,14) 34.949 -DE/DX = 0.0 ! ! D52 D(9,2,12,13) -3.7348 -DE/DX = 0.0 ! ! D53 D(9,2,12,14) -169.4436 -DE/DX = 0.0 ! ! D54 D(21,2,12,13) 105.2243 -DE/DX = 0.0 ! ! D55 D(21,2,12,14) -60.4844 -DE/DX = 0.0 ! ! D56 D(6,2,16,18) -62.955 -DE/DX = 0.0 ! ! D57 D(6,2,21,7) 19.2277 -DE/DX = 0.0 ! ! D58 D(6,2,21,20) -37.2696 -DE/DX = 0.0 ! ! D59 D(6,2,21,23) 96.3152 -DE/DX = 0.0 ! ! D60 D(9,2,21,7) -98.2383 -DE/DX = 0.0 ! ! D61 D(9,2,21,20) -154.7355 -DE/DX = 0.0 ! ! D62 D(9,2,21,23) -21.1508 -DE/DX = 0.0 ! ! D63 D(12,2,21,7) 136.8244 -DE/DX = 0.0 ! ! D64 D(12,2,21,20) 80.3271 -DE/DX = 0.0 ! ! D65 D(12,2,21,23) -146.0881 -DE/DX = 0.0 ! ! D66 D(17,2,21,7) 179.6753 -DE/DX = 0.0 ! ! D67 D(17,2,21,20) 123.178 -DE/DX = 0.0 ! ! D68 D(17,2,21,23) -103.2372 -DE/DX = 0.0 ! ! D69 D(1,3,4,11) -22.6477 -DE/DX = 0.0 ! ! D70 D(1,3,4,20) -77.2076 -DE/DX = 0.0 ! ! D71 D(1,3,4,22) -44.3467 -DE/DX = 0.0 ! ! D72 D(5,3,4,11) -137.6322 -DE/DX = 0.0 ! ! D73 D(5,3,4,20) 167.808 -DE/DX = 0.0 ! ! D74 D(5,3,4,22) -159.3311 -DE/DX = 0.0 ! ! D75 D(6,3,4,11) 104.231 -DE/DX = 0.0 ! ! D76 D(6,3,4,20) 49.6712 -DE/DX = 0.0 ! ! D77 D(6,3,4,22) 82.5321 -DE/DX = 0.0 ! ! D78 D(1,3,6,2) 0.0039 -DE/DX = 0.0 ! ! D79 D(1,3,6,7) 126.2316 -DE/DX = 0.0 ! ! D80 D(1,3,6,8) -116.9784 -DE/DX = 0.0 ! ! D81 D(4,3,6,2) -126.2484 -DE/DX = 0.0 ! ! D82 D(4,3,6,7) -0.0207 -DE/DX = 0.0 ! ! D83 D(4,3,6,8) 116.7693 -DE/DX = 0.0 ! ! D84 D(5,3,6,2) 116.9832 -DE/DX = 0.0 ! ! D85 D(5,3,6,7) -116.7891 -DE/DX = 0.0 ! ! D86 D(5,3,6,8) 0.0009 -DE/DX = 0.0 ! ! D87 D(3,4,20,7) -52.1883 -DE/DX = 0.0 ! ! D88 D(3,4,20,21) -15.5728 -DE/DX = 0.0 ! ! D89 D(11,4,20,7) -170.2643 -DE/DX = 0.0 ! ! D90 D(11,4,20,21) -133.6488 -DE/DX = 0.0 ! ! D91 D(3,4,22,1) 28.103 -DE/DX = 0.0 ! ! D92 D(3,4,22,18) 4.831 -DE/DX = 0.0 ! ! D93 D(2,6,7,20) 77.2311 -DE/DX = 0.0 ! ! D94 D(2,6,7,21) 44.3661 -DE/DX = 0.0 ! ! D95 D(2,6,7,23) 22.6786 -DE/DX = 0.0 ! ! D96 D(3,6,7,20) -49.6355 -DE/DX = 0.0 ! ! D97 D(3,6,7,21) -82.5005 -DE/DX = 0.0 ! ! D98 D(3,6,7,23) -104.188 -DE/DX = 0.0 ! ! D99 D(8,6,7,20) -167.792 -DE/DX = 0.0 ! ! D100 D(8,6,7,21) 159.3429 -DE/DX = 0.0 ! ! D101 D(8,6,7,23) 137.6554 -DE/DX = 0.0 ! ! D102 D(6,7,20,4) 52.1742 -DE/DX = 0.0 ! ! D103 D(6,7,20,22) 15.5442 -DE/DX = 0.0 ! ! D104 D(23,7,20,4) 170.2839 -DE/DX = 0.0 ! ! D105 D(23,7,20,22) 133.6538 -DE/DX = 0.0 ! ! D106 D(6,7,21,2) -28.1207 -DE/DX = 0.0 ! ! D107 D(6,7,21,16) -4.8518 -DE/DX = 0.0 ! ! D108 D(2,12,14,1) -0.0131 -DE/DX = 0.0 ! ! D109 D(2,12,14,15) 165.8139 -DE/DX = 0.0 ! ! D110 D(2,12,14,18) 49.7453 -DE/DX = 0.0 ! ! D111 D(2,12,14,19) 67.8352 -DE/DX = 0.0 ! ! D112 D(13,12,14,1) -165.8262 -DE/DX = 0.0 ! ! D113 D(13,12,14,15) 0.0008 -DE/DX = 0.0 ! ! D114 D(13,12,14,18) -116.0678 -DE/DX = 0.0 ! ! D115 D(13,12,14,19) -97.9778 -DE/DX = 0.0 ! ! D116 D(16,12,14,1) -49.7635 -DE/DX = 0.0 ! ! D117 D(16,12,14,15) 116.0635 -DE/DX = 0.0 ! ! D118 D(16,12,14,18) -0.0051 -DE/DX = 0.0 ! ! D119 D(16,12,14,19) 18.0849 -DE/DX = 0.0 ! ! D120 D(17,12,14,1) -67.8544 -DE/DX = 0.0 ! ! D121 D(17,12,14,15) 97.9726 -DE/DX = 0.0 ! ! D122 D(17,12,14,18) -18.096 -DE/DX = 0.0 ! ! D123 D(17,12,14,19) -0.006 -DE/DX = 0.0 ! ! D124 D(13,12,16,9) -83.5668 -DE/DX = 0.0 ! ! D125 D(13,12,16,18) 121.9815 -DE/DX = 0.0 ! ! D126 D(13,12,16,21) -125.4415 -DE/DX = 0.0 ! ! D127 D(14,12,16,9) 154.4618 -DE/DX = 0.0 ! ! D128 D(14,12,16,18) 0.0101 -DE/DX = 0.0 ! ! D129 D(14,12,16,21) 112.5871 -DE/DX = 0.0 ! ! D130 D(16,12,17,2) 61.2193 -DE/DX = 0.0 ! ! D131 D(12,14,18,10) -154.4664 -DE/DX = 0.0 ! ! D132 D(12,14,18,16) 0.0101 -DE/DX = 0.0 ! ! D133 D(12,14,18,22) -112.576 -DE/DX = 0.0 ! ! D134 D(15,14,18,10) 83.5509 -DE/DX = 0.0 ! ! D135 D(15,14,18,16) -121.9726 -DE/DX = 0.0 ! ! D136 D(15,14,18,22) 125.4413 -DE/DX = 0.0 ! ! D137 D(18,14,19,1) -61.2197 -DE/DX = 0.0 ! ! D138 D(2,16,18,1) -0.0024 -DE/DX = 0.0 ! ! D139 D(2,16,18,10) -0.5222 -DE/DX = 0.0 ! ! D140 D(2,16,18,14) -25.0924 -DE/DX = 0.0 ! ! D141 D(2,16,18,19) -104.1705 -DE/DX = 0.0 ! ! D142 D(2,16,18,22) 102.8876 -DE/DX = 0.0 ! ! D143 D(9,16,18,1) 0.5091 -DE/DX = 0.0 ! ! D144 D(9,16,18,10) -0.0108 -DE/DX = 0.0 ! ! D145 D(9,16,18,14) -24.5809 -DE/DX = 0.0 ! ! D146 D(9,16,18,19) -103.659 -DE/DX = 0.0 ! ! D147 D(9,16,18,22) 103.399 -DE/DX = 0.0 ! ! D148 D(12,16,18,1) 25.0849 -DE/DX = 0.0 ! ! D149 D(12,16,18,10) 24.565 -DE/DX = 0.0 ! ! D150 D(12,16,18,14) -0.0052 -DE/DX = 0.0 ! ! D151 D(12,16,18,19) -79.0832 -DE/DX = 0.0 ! ! D152 D(12,16,18,22) 127.9748 -DE/DX = 0.0 ! ! D153 D(17,16,18,1) 104.1075 -DE/DX = 0.0 ! ! D154 D(17,16,18,10) 103.5876 -DE/DX = 0.0 ! ! D155 D(17,16,18,14) 79.0174 -DE/DX = 0.0 ! ! D156 D(17,16,18,19) -0.0606 -DE/DX = 0.0 ! ! D157 D(17,16,18,22) -153.0026 -DE/DX = 0.0 ! ! D158 D(21,16,18,1) -102.8865 -DE/DX = 0.0 ! ! D159 D(21,16,18,10) -103.4064 -DE/DX = 0.0 ! ! D160 D(21,16,18,14) -127.9766 -DE/DX = 0.0 ! ! D161 D(21,16,18,19) 152.9454 -DE/DX = 0.0 ! ! D162 D(21,16,18,22) 0.0034 -DE/DX = 0.0 ! ! D163 D(9,16,21,7) -43.8778 -DE/DX = 0.0 ! ! D164 D(9,16,21,20) -128.8329 -DE/DX = 0.0 ! ! D165 D(9,16,21,23) 50.0089 -DE/DX = 0.0 ! ! D166 D(12,16,21,7) -14.865 -DE/DX = 0.0 ! ! D167 D(12,16,21,20) -99.8202 -DE/DX = 0.0 ! ! D168 D(12,16,21,23) 79.0217 -DE/DX = 0.0 ! ! D169 D(17,16,21,7) -115.8253 -DE/DX = 0.0 ! ! D170 D(17,16,21,20) 159.2195 -DE/DX = 0.0 ! ! D171 D(17,16,21,23) -21.9386 -DE/DX = 0.0 ! ! D172 D(18,16,21,7) 88.9875 -DE/DX = 0.0 ! ! D173 D(18,16,21,20) 4.0323 -DE/DX = 0.0 ! ! D174 D(18,16,21,23) -177.1258 -DE/DX = 0.0 ! ! D175 D(10,18,22,4) 43.9017 -DE/DX = 0.0 ! ! D176 D(10,18,22,11) -49.9733 -DE/DX = 0.0 ! ! D177 D(10,18,22,20) 128.8592 -DE/DX = 0.0 ! ! D178 D(14,18,22,4) 14.8721 -DE/DX = 0.0 ! ! D179 D(14,18,22,11) -79.0029 -DE/DX = 0.0 ! ! D180 D(14,18,22,20) 99.8295 -DE/DX = 0.0 ! ! D181 D(16,18,22,4) -88.9959 -DE/DX = 0.0 ! ! D182 D(16,18,22,11) 177.1291 -DE/DX = 0.0 ! ! D183 D(16,18,22,20) -4.0385 -DE/DX = 0.0 ! ! D184 D(19,18,22,4) 115.8689 -DE/DX = 0.0 ! ! D185 D(19,18,22,11) 21.9939 -DE/DX = 0.0 ! ! D186 D(19,18,22,20) -159.1736 -DE/DX = 0.0 ! ! D187 D(4,20,21,2) 6.8582 -DE/DX = 0.0 ! ! D188 D(4,20,21,16) 62.482 -DE/DX = 0.0 ! ! D189 D(4,20,21,23) -116.4867 -DE/DX = 0.0 ! ! D190 D(22,20,21,2) -62.3401 -DE/DX = 0.0 ! ! D191 D(22,20,21,16) -6.7164 -DE/DX = 0.0 ! ! D192 D(22,20,21,23) 174.315 -DE/DX = 0.0 ! ! D193 D(7,20,22,1) -6.8552 -DE/DX = 0.0 ! ! D194 D(7,20,22,11) 116.4829 -DE/DX = 0.0 ! ! D195 D(7,20,22,18) -62.477 -DE/DX = 0.0 ! ! D196 D(21,20,22,1) 62.3404 -DE/DX = 0.0 ! ! D197 D(21,20,22,11) -174.3215 -DE/DX = 0.0 ! ! D198 D(21,20,22,18) 6.7186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RHF\3-21G\C10H10O3\SCAN-USER-1\20-Mar-2011\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq\\PL120 8_TS_EXO_HF_3-21G\\0,1\C,0.0074039733,0.0332956754,-0.007784158\C,0.00 73657433,0.0334872564,2.7178970753\C,1.4092182506,-0.0036049312,0.5756 393982\H,1.9806653637,-0.8276282182,0.1772452415\H,1.8998980679,0.9004 628607,0.2311415065\C,1.4092076895,-0.0034413003,2.1344866397\H,1.9803 13916,-0.8275328336,2.5331680967\H,1.8998372623,0.9006478611,2.4789422 773\H,-0.0652628986,-0.1228285863,3.7779572929\H,-0.0656246344,-0.1238 069201,-1.0676921782\O,0.875224039,-3.035169269,-0.8842296074\C,-0.984 3251492,0.7061696196,2.0538518958\H,-1.8633106176,1.0256234015,2.58013 70602\C,-0.9843632864,0.70594072,0.6562072039\H,-1.8633539366,1.025227 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I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 2 minutes 26.0 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 22:24:32 2011.