Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74687/Gau-8710.inp -scrdir=/home/scan-user-1/run/74687/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8714. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4044232.cx1b/rwf -------------------------------------------------- # opt=(calcfc,ts) b3lyp/6-31g(d) geom=connectivity -------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O -2.06936 0. 0.37794 C -0.38175 -0.69702 -1.05621 C -0.38175 0.69702 -1.05621 H -0.0055 -1.34298 -1.83798 H -0.00548 1.34298 -1.83798 C -1.50846 -1.1418 -0.2067 C -1.50846 1.1418 -0.2067 O -1.93676 2.24234 0.01584 O -1.93676 -2.24234 0.01585 C 0.93365 0.70151 1.46094 C 1.31073 1.36555 0.29798 C 2.39751 0.77912 -0.57979 C 2.39751 -0.7791 -0.57982 C 1.31074 -1.36556 0.29795 C 0.93365 -0.70154 1.46092 H 0.42759 1.2412 2.25686 H 1.15804 2.44026 0.23206 H 2.32426 1.17515 -1.59814 H 2.32425 -1.1751 -1.59818 H 1.15805 -2.44026 0.23201 H 0.4276 -1.24125 2.25684 H 3.35701 -1.14209 -0.18836 H 3.35701 1.1421 -0.18831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.394 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4795 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.821 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.2683 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.8401 calculate D2E/DX2 analytically ! ! R9 R(2,19) 2.8008 calculate D2E/DX2 analytically ! ! R10 R(2,20) 2.6588 calculate D2E/DX2 analytically ! ! R11 R(3,5) 1.0817 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.4795 calculate D2E/DX2 analytically ! ! R13 R(3,10) 2.8401 calculate D2E/DX2 analytically ! ! R14 R(3,11) 2.2683 calculate D2E/DX2 analytically ! ! R15 R(3,12) 2.821 calculate D2E/DX2 analytically ! ! R16 R(3,17) 2.6588 calculate D2E/DX2 analytically ! ! R17 R(3,18) 2.8009 calculate D2E/DX2 analytically ! ! R18 R(4,13) 2.7705 calculate D2E/DX2 analytically ! ! R19 R(4,14) 2.509 calculate D2E/DX2 analytically ! ! R20 R(5,11) 2.509 calculate D2E/DX2 analytically ! ! R21 R(5,12) 2.7704 calculate D2E/DX2 analytically ! ! R22 R(6,9) 1.2017 calculate D2E/DX2 analytically ! ! R23 R(6,14) 2.8727 calculate D2E/DX2 analytically ! ! R24 R(7,8) 1.2017 calculate D2E/DX2 analytically ! ! R25 R(7,11) 2.8727 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.3913 calculate D2E/DX2 analytically ! ! R27 R(10,15) 1.403 calculate D2E/DX2 analytically ! ! R28 R(10,16) 1.0867 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.5151 calculate D2E/DX2 analytically ! ! R30 R(11,17) 1.0875 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.5582 calculate D2E/DX2 analytically ! ! R32 R(12,18) 1.0951 calculate D2E/DX2 analytically ! ! R33 R(12,23) 1.098 calculate D2E/DX2 analytically ! ! R34 R(13,14) 1.5151 calculate D2E/DX2 analytically ! ! R35 R(13,19) 1.0951 calculate D2E/DX2 analytically ! ! R36 R(13,22) 1.098 calculate D2E/DX2 analytically ! ! R37 R(14,15) 1.3913 calculate D2E/DX2 analytically ! ! R38 R(14,20) 1.0875 calculate D2E/DX2 analytically ! ! R39 R(15,21) 1.0867 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 109.2829 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 126.6685 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 107.4951 calculate D2E/DX2 analytically ! ! A4 A(3,2,13) 91.6672 calculate D2E/DX2 analytically ! ! A5 A(3,2,14) 107.1413 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 90.0911 calculate D2E/DX2 analytically ! ! A7 A(3,2,19) 99.8278 calculate D2E/DX2 analytically ! ! A8 A(3,2,20) 130.9683 calculate D2E/DX2 analytically ! ! A9 A(4,2,6) 120.024 calculate D2E/DX2 analytically ! ! A10 A(4,2,15) 118.5877 calculate D2E/DX2 analytically ! ! A11 A(4,2,19) 54.7 calculate D2E/DX2 analytically ! ! A12 A(4,2,20) 75.9474 calculate D2E/DX2 analytically ! ! A13 A(6,2,13) 130.1332 calculate D2E/DX2 analytically ! ! A14 A(6,2,15) 80.9875 calculate D2E/DX2 analytically ! ! A15 A(6,2,19) 142.7068 calculate D2E/DX2 analytically ! ! A16 A(6,2,20) 88.0366 calculate D2E/DX2 analytically ! ! A17 A(13,2,15) 52.698 calculate D2E/DX2 analytically ! ! A18 A(13,2,20) 47.8203 calculate D2E/DX2 analytically ! ! A19 A(14,2,19) 49.0296 calculate D2E/DX2 analytically ! ! A20 A(15,2,19) 73.9639 calculate D2E/DX2 analytically ! ! A21 A(15,2,20) 45.6795 calculate D2E/DX2 analytically ! ! A22 A(19,2,20) 54.7127 calculate D2E/DX2 analytically ! ! A23 A(2,3,5) 126.6685 calculate D2E/DX2 analytically ! ! A24 A(2,3,7) 107.4951 calculate D2E/DX2 analytically ! ! A25 A(2,3,10) 90.0905 calculate D2E/DX2 analytically ! ! A26 A(2,3,11) 107.1412 calculate D2E/DX2 analytically ! ! A27 A(2,3,12) 91.6677 calculate D2E/DX2 analytically ! ! A28 A(2,3,17) 130.968 calculate D2E/DX2 analytically ! ! A29 A(2,3,18) 99.8289 calculate D2E/DX2 analytically ! ! A30 A(5,3,7) 120.0242 calculate D2E/DX2 analytically ! ! A31 A(5,3,10) 118.5879 calculate D2E/DX2 analytically ! ! A32 A(5,3,17) 75.9482 calculate D2E/DX2 analytically ! ! A33 A(5,3,18) 54.6994 calculate D2E/DX2 analytically ! ! A34 A(7,3,10) 80.9875 calculate D2E/DX2 analytically ! ! A35 A(7,3,12) 130.1326 calculate D2E/DX2 analytically ! ! A36 A(7,3,17) 88.0356 calculate D2E/DX2 analytically ! ! A37 A(7,3,18) 142.7056 calculate D2E/DX2 analytically ! ! A38 A(10,3,12) 52.6978 calculate D2E/DX2 analytically ! ! A39 A(10,3,17) 45.6793 calculate D2E/DX2 analytically ! ! A40 A(10,3,18) 73.9637 calculate D2E/DX2 analytically ! ! A41 A(11,3,18) 49.0294 calculate D2E/DX2 analytically ! ! A42 A(12,3,17) 47.8202 calculate D2E/DX2 analytically ! ! A43 A(17,3,18) 54.7124 calculate D2E/DX2 analytically ! ! A44 A(1,6,2) 107.4391 calculate D2E/DX2 analytically ! ! A45 A(1,6,9) 121.7866 calculate D2E/DX2 analytically ! ! A46 A(1,6,14) 112.5401 calculate D2E/DX2 analytically ! ! A47 A(2,6,9) 130.7725 calculate D2E/DX2 analytically ! ! A48 A(9,6,14) 104.2348 calculate D2E/DX2 analytically ! ! A49 A(1,7,3) 107.4391 calculate D2E/DX2 analytically ! ! A50 A(1,7,8) 121.7865 calculate D2E/DX2 analytically ! ! A51 A(1,7,11) 112.5396 calculate D2E/DX2 analytically ! ! A52 A(3,7,8) 130.7726 calculate D2E/DX2 analytically ! ! A53 A(8,7,11) 104.2349 calculate D2E/DX2 analytically ! ! A54 A(3,10,15) 89.9091 calculate D2E/DX2 analytically ! ! A55 A(3,10,16) 115.7375 calculate D2E/DX2 analytically ! ! A56 A(11,10,15) 118.5084 calculate D2E/DX2 analytically ! ! A57 A(11,10,16) 120.0942 calculate D2E/DX2 analytically ! ! A58 A(15,10,16) 119.7788 calculate D2E/DX2 analytically ! ! A59 A(5,11,7) 48.3122 calculate D2E/DX2 analytically ! ! A60 A(5,11,10) 124.4113 calculate D2E/DX2 analytically ! ! A61 A(5,11,17) 83.3174 calculate D2E/DX2 analytically ! ! A62 A(7,11,10) 81.0073 calculate D2E/DX2 analytically ! ! A63 A(7,11,12) 124.8905 calculate D2E/DX2 analytically ! ! A64 A(7,11,17) 85.9016 calculate D2E/DX2 analytically ! ! A65 A(10,11,12) 119.6008 calculate D2E/DX2 analytically ! ! A66 A(10,11,17) 118.9665 calculate D2E/DX2 analytically ! ! A67 A(12,11,17) 116.6222 calculate D2E/DX2 analytically ! ! A68 A(3,12,13) 88.3322 calculate D2E/DX2 analytically ! ! A69 A(3,12,23) 158.552 calculate D2E/DX2 analytically ! ! A70 A(5,12,13) 101.7428 calculate D2E/DX2 analytically ! ! A71 A(5,12,18) 56.362 calculate D2E/DX2 analytically ! ! A72 A(5,12,23) 148.4936 calculate D2E/DX2 analytically ! ! A73 A(11,12,13) 112.7724 calculate D2E/DX2 analytically ! ! A74 A(11,12,18) 110.5357 calculate D2E/DX2 analytically ! ! A75 A(11,12,23) 106.996 calculate D2E/DX2 analytically ! ! A76 A(13,12,18) 111.1998 calculate D2E/DX2 analytically ! ! A77 A(13,12,23) 109.3041 calculate D2E/DX2 analytically ! ! A78 A(18,12,23) 105.6912 calculate D2E/DX2 analytically ! ! A79 A(2,13,12) 88.3329 calculate D2E/DX2 analytically ! ! A80 A(2,13,22) 158.5514 calculate D2E/DX2 analytically ! ! A81 A(4,13,12) 101.7441 calculate D2E/DX2 analytically ! ! A82 A(4,13,19) 56.3619 calculate D2E/DX2 analytically ! ! A83 A(4,13,22) 148.4924 calculate D2E/DX2 analytically ! ! A84 A(12,13,14) 112.7724 calculate D2E/DX2 analytically ! ! A85 A(12,13,19) 111.1997 calculate D2E/DX2 analytically ! ! A86 A(12,13,22) 109.3041 calculate D2E/DX2 analytically ! ! A87 A(14,13,19) 110.5356 calculate D2E/DX2 analytically ! ! A88 A(14,13,22) 106.9959 calculate D2E/DX2 analytically ! ! A89 A(19,13,22) 105.6913 calculate D2E/DX2 analytically ! ! A90 A(4,14,6) 48.3122 calculate D2E/DX2 analytically ! ! A91 A(4,14,15) 124.4113 calculate D2E/DX2 analytically ! ! A92 A(4,14,20) 83.3168 calculate D2E/DX2 analytically ! ! A93 A(6,14,13) 124.8906 calculate D2E/DX2 analytically ! ! A94 A(6,14,15) 81.0068 calculate D2E/DX2 analytically ! ! A95 A(6,14,20) 85.9022 calculate D2E/DX2 analytically ! ! A96 A(13,14,15) 119.6007 calculate D2E/DX2 analytically ! ! A97 A(13,14,20) 116.6222 calculate D2E/DX2 analytically ! ! A98 A(15,14,20) 118.9665 calculate D2E/DX2 analytically ! ! A99 A(2,15,10) 89.9093 calculate D2E/DX2 analytically ! ! A100 A(2,15,21) 115.7372 calculate D2E/DX2 analytically ! ! A101 A(10,15,14) 118.5084 calculate D2E/DX2 analytically ! ! A102 A(10,15,21) 119.7788 calculate D2E/DX2 analytically ! ! A103 A(14,15,21) 120.0941 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,2) 9.1694 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,9) -171.2725 calculate D2E/DX2 analytically ! ! D3 D(7,1,6,14) 63.9489 calculate D2E/DX2 analytically ! ! D4 D(6,1,7,3) -9.1694 calculate D2E/DX2 analytically ! ! D5 D(6,1,7,8) 171.2724 calculate D2E/DX2 analytically ! ! D6 D(6,1,7,11) -63.9494 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,5) -0.0006 calculate D2E/DX2 analytically ! ! D8 D(4,2,3,7) 152.7159 calculate D2E/DX2 analytically ! ! D9 D(4,2,3,10) -126.7088 calculate D2E/DX2 analytically ! ! D10 D(4,2,3,11) -102.9632 calculate D2E/DX2 analytically ! ! D11 D(4,2,3,12) -74.0262 calculate D2E/DX2 analytically ! ! D12 D(4,2,3,17) -104.2168 calculate D2E/DX2 analytically ! ! D13 D(4,2,3,18) -52.9743 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,5) -152.7165 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,7) -0.0001 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,10) 80.5753 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,11) 104.3209 calculate D2E/DX2 analytically ! ! D18 D(6,2,3,12) 133.2579 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,17) 103.0672 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,18) 154.3098 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,5) 74.0251 calculate D2E/DX2 analytically ! ! D22 D(13,2,3,7) -133.2584 calculate D2E/DX2 analytically ! ! D23 D(13,2,3,10) -52.6831 calculate D2E/DX2 analytically ! ! D24 D(13,2,3,11) -28.9375 calculate D2E/DX2 analytically ! ! D25 D(13,2,3,12) -0.0005 calculate D2E/DX2 analytically ! ! D26 D(13,2,3,17) -30.1911 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,18) 21.0514 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,5) 102.9618 calculate D2E/DX2 analytically ! ! D29 D(14,2,3,7) -104.3217 calculate D2E/DX2 analytically ! ! D30 D(14,2,3,10) -23.7464 calculate D2E/DX2 analytically ! ! D31 D(14,2,3,11) -0.0008 calculate D2E/DX2 analytically ! ! D32 D(14,2,3,12) 28.9362 calculate D2E/DX2 analytically ! ! D33 D(14,2,3,17) -1.2544 calculate D2E/DX2 analytically ! ! D34 D(14,2,3,18) 49.9881 calculate D2E/DX2 analytically ! ! D35 D(15,2,3,5) 126.7079 calculate D2E/DX2 analytically ! ! D36 D(15,2,3,7) -80.5756 calculate D2E/DX2 analytically ! ! D37 D(15,2,3,10) -0.0003 calculate D2E/DX2 analytically ! ! D38 D(15,2,3,11) 23.7453 calculate D2E/DX2 analytically ! ! D39 D(15,2,3,12) 52.6823 calculate D2E/DX2 analytically ! ! D40 D(15,2,3,17) 22.4917 calculate D2E/DX2 analytically ! ! D41 D(15,2,3,18) 73.7342 calculate D2E/DX2 analytically ! ! D42 D(19,2,3,5) 52.973 calculate D2E/DX2 analytically ! ! D43 D(19,2,3,7) -154.3105 calculate D2E/DX2 analytically ! ! D44 D(19,2,3,10) -73.7352 calculate D2E/DX2 analytically ! ! D45 D(19,2,3,11) -49.9896 calculate D2E/DX2 analytically ! ! D46 D(19,2,3,12) -21.0526 calculate D2E/DX2 analytically ! ! D47 D(19,2,3,17) -51.2432 calculate D2E/DX2 analytically ! ! D48 D(19,2,3,18) -0.0007 calculate D2E/DX2 analytically ! ! D49 D(20,2,3,5) 104.2147 calculate D2E/DX2 analytically ! ! D50 D(20,2,3,7) -103.0689 calculate D2E/DX2 analytically ! ! D51 D(20,2,3,10) -22.4935 calculate D2E/DX2 analytically ! ! D52 D(20,2,3,11) 1.2521 calculate D2E/DX2 analytically ! ! D53 D(20,2,3,12) 30.1891 calculate D2E/DX2 analytically ! ! D54 D(20,2,3,17) -0.0015 calculate D2E/DX2 analytically ! ! D55 D(20,2,3,18) 51.241 calculate D2E/DX2 analytically ! ! D56 D(3,2,6,1) -5.5485 calculate D2E/DX2 analytically ! ! D57 D(3,2,6,9) 174.9475 calculate D2E/DX2 analytically ! ! D58 D(4,2,6,1) -160.4187 calculate D2E/DX2 analytically ! ! D59 D(4,2,6,9) 20.0773 calculate D2E/DX2 analytically ! ! D60 D(13,2,6,1) 102.2481 calculate D2E/DX2 analytically ! ! D61 D(13,2,6,9) -77.2559 calculate D2E/DX2 analytically ! ! D62 D(15,2,6,1) 81.6827 calculate D2E/DX2 analytically ! ! D63 D(15,2,6,9) -97.8213 calculate D2E/DX2 analytically ! ! D64 D(19,2,6,1) 129.6249 calculate D2E/DX2 analytically ! ! D65 D(19,2,6,9) -49.8792 calculate D2E/DX2 analytically ! ! D66 D(20,2,6,1) 127.0641 calculate D2E/DX2 analytically ! ! D67 D(20,2,6,9) -52.4399 calculate D2E/DX2 analytically ! ! D68 D(3,2,13,12) 0.0008 calculate D2E/DX2 analytically ! ! D69 D(3,2,13,22) 146.136 calculate D2E/DX2 analytically ! ! D70 D(6,2,13,12) -114.7019 calculate D2E/DX2 analytically ! ! D71 D(6,2,13,22) 31.4333 calculate D2E/DX2 analytically ! ! D72 D(15,2,13,12) -88.8431 calculate D2E/DX2 analytically ! ! D73 D(15,2,13,22) 57.2921 calculate D2E/DX2 analytically ! ! D74 D(20,2,13,12) -149.1765 calculate D2E/DX2 analytically ! ! D75 D(20,2,13,22) -3.0413 calculate D2E/DX2 analytically ! ! D76 D(3,2,15,10) 0.0005 calculate D2E/DX2 analytically ! ! D77 D(3,2,15,21) 123.4078 calculate D2E/DX2 analytically ! ! D78 D(4,2,15,10) 132.9197 calculate D2E/DX2 analytically ! ! D79 D(4,2,15,21) -103.6731 calculate D2E/DX2 analytically ! ! D80 D(6,2,15,10) -107.7053 calculate D2E/DX2 analytically ! ! D81 D(6,2,15,21) 15.702 calculate D2E/DX2 analytically ! ! D82 D(13,2,15,10) 92.0272 calculate D2E/DX2 analytically ! ! D83 D(13,2,15,21) -144.5655 calculate D2E/DX2 analytically ! ! D84 D(19,2,15,10) 100.2039 calculate D2E/DX2 analytically ! ! D85 D(19,2,15,21) -136.3889 calculate D2E/DX2 analytically ! ! D86 D(20,2,15,10) 156.1867 calculate D2E/DX2 analytically ! ! D87 D(20,2,15,21) -80.406 calculate D2E/DX2 analytically ! ! D88 D(2,3,7,1) 5.5486 calculate D2E/DX2 analytically ! ! D89 D(2,3,7,8) -174.9473 calculate D2E/DX2 analytically ! ! D90 D(5,3,7,1) 160.4192 calculate D2E/DX2 analytically ! ! D91 D(5,3,7,8) -20.0767 calculate D2E/DX2 analytically ! ! D92 D(10,3,7,1) -81.6819 calculate D2E/DX2 analytically ! ! D93 D(10,3,7,8) 97.8222 calculate D2E/DX2 analytically ! ! D94 D(12,3,7,1) -102.2484 calculate D2E/DX2 analytically ! ! D95 D(12,3,7,8) 77.2557 calculate D2E/DX2 analytically ! ! D96 D(17,3,7,1) -127.0634 calculate D2E/DX2 analytically ! ! D97 D(17,3,7,8) 52.4407 calculate D2E/DX2 analytically ! ! D98 D(18,3,7,1) -129.6253 calculate D2E/DX2 analytically ! ! D99 D(18,3,7,8) 49.8788 calculate D2E/DX2 analytically ! ! D100 D(2,3,10,15) 0.0005 calculate D2E/DX2 analytically ! ! D101 D(2,3,10,16) -123.4067 calculate D2E/DX2 analytically ! ! D102 D(5,3,10,15) -132.9182 calculate D2E/DX2 analytically ! ! D103 D(5,3,10,16) 103.6746 calculate D2E/DX2 analytically ! ! D104 D(7,3,10,15) 107.7065 calculate D2E/DX2 analytically ! ! D105 D(7,3,10,16) -15.7007 calculate D2E/DX2 analytically ! ! D106 D(12,3,10,15) -92.0272 calculate D2E/DX2 analytically ! ! D107 D(12,3,10,16) 144.5655 calculate D2E/DX2 analytically ! ! D108 D(17,3,10,15) -156.1868 calculate D2E/DX2 analytically ! ! D109 D(17,3,10,16) 80.4059 calculate D2E/DX2 analytically ! ! D110 D(18,3,10,15) -100.2042 calculate D2E/DX2 analytically ! ! D111 D(18,3,10,16) 136.3886 calculate D2E/DX2 analytically ! ! D112 D(2,3,12,13) 0.0008 calculate D2E/DX2 analytically ! ! D113 D(2,3,12,23) -146.1333 calculate D2E/DX2 analytically ! ! D114 D(7,3,12,13) 114.7038 calculate D2E/DX2 analytically ! ! D115 D(7,3,12,23) -31.4303 calculate D2E/DX2 analytically ! ! D116 D(10,3,12,13) 88.8436 calculate D2E/DX2 analytically ! ! D117 D(10,3,12,23) -57.2905 calculate D2E/DX2 analytically ! ! D118 D(17,3,12,13) 149.1768 calculate D2E/DX2 analytically ! ! D119 D(17,3,12,23) 3.0427 calculate D2E/DX2 analytically ! ! D120 D(2,4,13,14) 55.6332 calculate D2E/DX2 analytically ! ! D121 D(3,5,11,12) 115.4482 calculate D2E/DX2 analytically ! ! D122 D(1,6,14,4) -124.7275 calculate D2E/DX2 analytically ! ! D123 D(1,6,14,13) -89.5727 calculate D2E/DX2 analytically ! ! D124 D(1,6,14,15) 30.3829 calculate D2E/DX2 analytically ! ! D125 D(1,6,14,20) 150.5764 calculate D2E/DX2 analytically ! ! D126 D(9,6,14,4) 101.3506 calculate D2E/DX2 analytically ! ! D127 D(9,6,14,13) 136.5055 calculate D2E/DX2 analytically ! ! D128 D(9,6,14,15) -103.5389 calculate D2E/DX2 analytically ! ! D129 D(9,6,14,20) 16.6545 calculate D2E/DX2 analytically ! ! D130 D(1,7,11,5) 124.7277 calculate D2E/DX2 analytically ! ! D131 D(1,7,11,10) -30.3814 calculate D2E/DX2 analytically ! ! D132 D(1,7,11,12) 89.5746 calculate D2E/DX2 analytically ! ! D133 D(1,7,11,17) -150.5748 calculate D2E/DX2 analytically ! ! D134 D(8,7,11,5) -101.3508 calculate D2E/DX2 analytically ! ! D135 D(8,7,11,10) 103.54 calculate D2E/DX2 analytically ! ! D136 D(8,7,11,12) -136.504 calculate D2E/DX2 analytically ! ! D137 D(8,7,11,17) -16.6534 calculate D2E/DX2 analytically ! ! D138 D(15,10,11,5) 67.3887 calculate D2E/DX2 analytically ! ! D139 D(15,10,11,7) 89.7834 calculate D2E/DX2 analytically ! ! D140 D(15,10,11,12) -35.3971 calculate D2E/DX2 analytically ! ! D141 D(15,10,11,17) 169.9778 calculate D2E/DX2 analytically ! ! D142 D(16,10,11,5) -98.0807 calculate D2E/DX2 analytically ! ! D143 D(16,10,11,7) -75.686 calculate D2E/DX2 analytically ! ! D144 D(16,10,11,12) 159.1336 calculate D2E/DX2 analytically ! ! D145 D(16,10,11,17) 4.5084 calculate D2E/DX2 analytically ! ! D146 D(3,10,15,2) -0.0003 calculate D2E/DX2 analytically ! ! D147 D(3,10,15,14) 45.5553 calculate D2E/DX2 analytically ! ! D148 D(3,10,15,21) -119.9609 calculate D2E/DX2 analytically ! ! D149 D(11,10,15,2) -45.5558 calculate D2E/DX2 analytically ! ! D150 D(11,10,15,14) -0.0002 calculate D2E/DX2 analytically ! ! D151 D(11,10,15,21) -165.5164 calculate D2E/DX2 analytically ! ! D152 D(16,10,15,2) 119.9606 calculate D2E/DX2 analytically ! ! D153 D(16,10,15,14) 165.5161 calculate D2E/DX2 analytically ! ! D154 D(16,10,15,21) -0.0001 calculate D2E/DX2 analytically ! ! D155 D(7,11,12,13) -66.688 calculate D2E/DX2 analytically ! ! D156 D(7,11,12,18) 58.4858 calculate D2E/DX2 analytically ! ! D157 D(7,11,12,23) 173.0991 calculate D2E/DX2 analytically ! ! D158 D(10,11,12,13) 33.5072 calculate D2E/DX2 analytically ! ! D159 D(10,11,12,18) 158.681 calculate D2E/DX2 analytically ! ! D160 D(10,11,12,23) -86.7057 calculate D2E/DX2 analytically ! ! D161 D(17,11,12,13) -171.2891 calculate D2E/DX2 analytically ! ! D162 D(17,11,12,18) -46.1154 calculate D2E/DX2 analytically ! ! D163 D(17,11,12,23) 68.4979 calculate D2E/DX2 analytically ! ! D164 D(3,12,13,2) -0.0004 calculate D2E/DX2 analytically ! ! D165 D(3,12,13,4) 17.9086 calculate D2E/DX2 analytically ! ! D166 D(3,12,13,14) -48.6541 calculate D2E/DX2 analytically ! ! D167 D(3,12,13,19) 76.158 calculate D2E/DX2 analytically ! ! D168 D(3,12,13,22) -167.532 calculate D2E/DX2 analytically ! ! D169 D(5,12,13,2) -17.9098 calculate D2E/DX2 analytically ! ! D170 D(5,12,13,4) -0.0008 calculate D2E/DX2 analytically ! ! D171 D(5,12,13,14) -66.5635 calculate D2E/DX2 analytically ! ! D172 D(5,12,13,19) 58.2486 calculate D2E/DX2 analytically ! ! D173 D(5,12,13,22) 174.5586 calculate D2E/DX2 analytically ! ! D174 D(11,12,13,2) 48.6532 calculate D2E/DX2 analytically ! ! D175 D(11,12,13,4) 66.5623 calculate D2E/DX2 analytically ! ! D176 D(11,12,13,14) -0.0005 calculate D2E/DX2 analytically ! ! D177 D(11,12,13,19) 124.8116 calculate D2E/DX2 analytically ! ! D178 D(11,12,13,22) -118.8784 calculate D2E/DX2 analytically ! ! D179 D(18,12,13,2) -76.1589 calculate D2E/DX2 analytically ! ! D180 D(18,12,13,4) -58.2499 calculate D2E/DX2 analytically ! ! D181 D(18,12,13,14) -124.8126 calculate D2E/DX2 analytically ! ! D182 D(18,12,13,19) -0.0005 calculate D2E/DX2 analytically ! ! D183 D(18,12,13,22) 116.3095 calculate D2E/DX2 analytically ! ! D184 D(23,12,13,2) 167.5312 calculate D2E/DX2 analytically ! ! D185 D(23,12,13,4) -174.5598 calculate D2E/DX2 analytically ! ! D186 D(23,12,13,14) 118.8775 calculate D2E/DX2 analytically ! ! D187 D(23,12,13,19) -116.3104 calculate D2E/DX2 analytically ! ! D188 D(23,12,13,22) -0.0004 calculate D2E/DX2 analytically ! ! D189 D(12,13,14,6) 66.6881 calculate D2E/DX2 analytically ! ! D190 D(12,13,14,15) -33.5065 calculate D2E/DX2 analytically ! ! D191 D(12,13,14,20) 171.29 calculate D2E/DX2 analytically ! ! D192 D(19,13,14,6) -58.4857 calculate D2E/DX2 analytically ! ! D193 D(19,13,14,15) -158.6803 calculate D2E/DX2 analytically ! ! D194 D(19,13,14,20) 46.1163 calculate D2E/DX2 analytically ! ! D195 D(22,13,14,6) -173.099 calculate D2E/DX2 analytically ! ! D196 D(22,13,14,15) 86.7064 calculate D2E/DX2 analytically ! ! D197 D(22,13,14,20) -68.497 calculate D2E/DX2 analytically ! ! D198 D(4,14,15,10) -67.3896 calculate D2E/DX2 analytically ! ! D199 D(4,14,15,21) 98.0796 calculate D2E/DX2 analytically ! ! D200 D(6,14,15,10) -89.7831 calculate D2E/DX2 analytically ! ! D201 D(6,14,15,21) 75.686 calculate D2E/DX2 analytically ! ! D202 D(13,14,15,10) 35.3971 calculate D2E/DX2 analytically ! ! D203 D(13,14,15,21) -159.1337 calculate D2E/DX2 analytically ! ! D204 D(20,14,15,10) -169.978 calculate D2E/DX2 analytically ! ! D205 D(20,14,15,21) -4.5088 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 8 0 -2.069357 0.000003 0.377939 2 6 0 -0.381752 -0.697022 -1.056205 3 6 0 -0.381750 0.697024 -1.056205 4 1 0 -0.005496 -1.342978 -1.837983 5 1 0 -0.005484 1.342978 -1.837980 6 6 0 -1.508461 -1.141797 -0.206701 7 6 0 -1.508458 1.141803 -0.206703 8 8 0 -1.936760 2.242343 0.015842 9 8 0 -1.936763 -2.242337 0.015846 10 6 0 0.933647 0.701507 1.460936 11 6 0 1.310730 1.365554 0.297979 12 6 0 2.397514 0.779120 -0.579792 13 6 0 2.397513 -0.779100 -0.579815 14 6 0 1.310735 -1.365560 0.297948 15 6 0 0.933652 -0.701539 1.460921 16 1 0 0.427589 1.241196 2.256863 17 1 0 1.158037 2.440256 0.232057 18 1 0 2.324256 1.175146 -1.598144 19 1 0 2.324246 -1.175095 -1.598177 20 1 0 1.158052 -2.440262 0.232005 21 1 0 0.427598 -1.241249 2.256838 22 1 0 3.357014 -1.142092 -0.188355 23 1 0 3.357013 1.142099 -0.188314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.321772 0.000000 3 C 2.321772 1.394046 0.000000 4 H 3.312617 1.081667 2.216834 0.000000 5 H 3.312620 2.216833 1.081668 2.685956 0.000000 6 C 1.400041 1.479512 2.317843 2.227209 3.330783 7 C 1.400043 2.317843 1.479511 3.330782 2.227211 8 O 2.275255 3.493881 2.440359 4.474480 2.824065 9 O 2.275254 2.440359 3.493881 2.824061 4.474482 10 C 3.268489 3.165779 2.840121 3.993091 3.489455 11 C 3.646383 2.992078 2.268311 3.692009 2.509034 12 C 4.634351 3.182811 2.820996 3.443951 2.770446 13 C 4.634352 2.820992 3.182796 2.770451 3.443921 14 C 3.646393 2.268300 2.992071 2.509019 3.691991 15 C 3.268497 2.840111 3.165783 3.489443 3.993091 16 H 3.362388 3.922772 3.453632 4.861407 4.118938 17 H 4.048727 3.724659 2.658838 4.466736 2.615885 18 H 4.958800 3.334845 2.800851 3.438927 2.348058 19 H 4.958794 2.800841 3.334813 2.348061 3.438872 20 H 4.048748 2.658828 3.724653 2.615861 4.466717 21 H 3.362403 3.453619 3.922780 4.118917 4.861412 22 H 5.574098 3.863887 4.256039 3.750747 4.494800 23 H 5.574093 4.256050 3.863894 4.494828 3.750751 6 7 8 9 10 6 C 0.000000 7 C 2.283600 0.000000 8 O 3.418387 1.201731 0.000000 9 O 1.201731 3.418388 4.484680 0.000000 10 C 3.484634 2.989775 3.563946 4.358183 0.000000 11 C 3.806488 2.872732 3.375582 4.862375 1.391265 12 C 4.368725 3.940476 4.613213 5.316949 2.512668 13 C 3.940482 4.368717 5.316940 4.613223 2.915436 14 C 2.872735 3.806493 4.862383 3.375583 2.401562 15 C 2.989767 3.484649 4.358206 3.563928 1.403046 16 H 3.936508 3.134855 3.408022 4.769415 1.086673 17 H 4.487073 2.998114 3.108647 5.617047 2.140968 18 H 4.689782 4.077612 4.679756 5.695651 3.393538 19 H 4.077617 4.689759 5.695622 4.679773 3.848840 20 H 2.998127 4.487085 5.617061 3.108662 3.381027 21 H 3.134843 3.936532 4.769451 3.407994 2.159594 22 H 4.865510 5.374880 6.286505 5.410759 3.462907 23 H 5.374882 4.865506 5.410753 6.286506 2.964262 11 12 13 14 15 11 C 0.000000 12 C 1.515086 0.000000 13 C 2.559523 1.558220 0.000000 14 C 2.731114 2.559525 1.515087 0.000000 15 C 2.401561 2.915434 2.512670 1.391266 0.000000 16 H 2.152354 3.484355 4.001117 3.378235 2.159593 17 H 1.087495 2.225932 3.543965 3.809448 3.381025 18 H 2.158419 1.095100 2.204867 3.328299 3.848845 19 H 3.328291 2.204866 1.095099 2.158419 3.393536 20 H 3.809449 3.543967 2.225932 1.087495 2.140969 21 H 3.378235 4.001116 3.484357 2.152356 1.086674 22 H 3.272933 2.182869 1.098019 2.115109 2.964267 23 H 2.115109 1.098020 2.182869 3.272928 3.462897 16 17 18 19 20 16 H 0.000000 17 H 2.463968 0.000000 18 H 4.296835 2.512012 0.000000 19 H 4.929209 4.216700 2.350241 0.000000 20 H 4.264594 4.880518 4.216711 2.512016 0.000000 21 H 2.482445 4.264594 4.929215 4.296835 2.463969 22 H 4.498965 4.224389 2.902359 1.747941 2.587930 23 H 3.817098 2.587937 1.747942 2.902363 4.224383 21 22 23 21 H 0.000000 22 H 3.817103 0.000000 23 H 4.498954 2.284191 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 8 0 -2.069357 0.000002 0.377939 2 6 0 -0.381752 -0.697022 -1.056205 3 6 0 -0.381750 0.697024 -1.056205 4 1 0 -0.005496 -1.342978 -1.837983 5 1 0 -0.005484 1.342978 -1.837980 6 6 0 -1.508461 -1.141797 -0.206701 7 6 0 -1.508458 1.141803 -0.206703 8 8 0 -1.936761 2.242342 0.015842 9 8 0 -1.936763 -2.242338 0.015846 10 6 0 0.933647 0.701507 1.460936 11 6 0 1.310730 1.365554 0.297979 12 6 0 2.397514 0.779120 -0.579792 13 6 0 2.397513 -0.779100 -0.579815 14 6 0 1.310735 -1.365560 0.297948 15 6 0 0.933652 -0.701539 1.460921 16 1 0 0.427589 1.241196 2.256863 17 1 0 1.158036 2.440256 0.232057 18 1 0 2.324256 1.175146 -1.598144 19 1 0 2.324246 -1.175095 -1.598177 20 1 0 1.158053 -2.440262 0.232005 21 1 0 0.427598 -1.241249 2.256838 22 1 0 3.357014 -1.142091 -0.188355 23 1 0 3.357013 1.142100 -0.188314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240722 0.8477960 0.6467482 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3789271394 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396698 A.U. after 16 cycles Convg = 0.2453D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 1.10D-10 1.39D-07 XBig12= 2.35D-01 1.17D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-10 1.39D-07 XBig12= 1.39D-01 1.52D-01. 66 vectors produced by pass 2 Test12= 1.10D-10 1.39D-07 XBig12= 3.79D-04 3.19D-03. 66 vectors produced by pass 3 Test12= 1.10D-10 1.39D-07 XBig12= 4.06D-06 4.11D-04. 44 vectors produced by pass 4 Test12= 1.10D-10 1.39D-07 XBig12= 1.27D-08 1.85D-05. 7 vectors produced by pass 5 Test12= 1.10D-10 1.39D-07 XBig12= 2.20D-11 6.52D-07. Inverted reduced A of dimension 315 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. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20129 -19.14544 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23151 -10.23149 -10.22562 -10.22506 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81555 -0.77179 -0.77019 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62295 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48968 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43821 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38853 -0.38176 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06772 -0.05260 0.01824 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10576 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14170 0.15263 0.16666 0.17507 0.17706 Alpha virt. eigenvalues -- 0.19837 0.21243 0.22065 0.22442 0.25424 Alpha virt. eigenvalues -- 0.27490 0.27657 0.30573 0.32446 0.38983 Alpha virt. eigenvalues -- 0.39924 0.42225 0.44298 0.45565 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49904 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55882 0.56253 0.57121 0.59321 0.61786 Alpha virt. eigenvalues -- 0.62010 0.63279 0.64374 0.65599 0.67825 Alpha virt. eigenvalues -- 0.70068 0.71689 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77520 0.78678 0.81831 0.82097 0.82294 Alpha virt. eigenvalues -- 0.82949 0.83576 0.84458 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86572 0.87610 0.89303 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94366 0.94390 0.97261 0.99763 1.03103 Alpha virt. eigenvalues -- 1.04348 1.04431 1.07566 1.07800 1.08167 Alpha virt. eigenvalues -- 1.14960 1.15947 1.18249 1.19680 1.23765 Alpha virt. eigenvalues -- 1.24273 1.31784 1.35085 1.35626 1.37406 Alpha virt. eigenvalues -- 1.38492 1.40378 1.43688 1.45295 1.48598 Alpha virt. eigenvalues -- 1.50210 1.51630 1.52386 1.61584 1.63364 Alpha virt. eigenvalues -- 1.69145 1.71420 1.72025 1.73008 1.76306 Alpha virt. eigenvalues -- 1.77756 1.77920 1.79648 1.80456 1.82034 Alpha virt. eigenvalues -- 1.82444 1.84879 1.85992 1.86528 1.89841 Alpha virt. eigenvalues -- 1.92882 1.95319 1.96030 1.98628 2.01079 Alpha virt. eigenvalues -- 2.04057 2.05344 2.07180 2.08686 2.08816 Alpha virt. eigenvalues -- 2.13521 2.14455 2.22479 2.22565 2.25999 Alpha virt. eigenvalues -- 2.26703 2.29474 2.29542 2.31465 2.37114 Alpha virt. eigenvalues -- 2.37560 2.38758 2.41451 2.42268 2.46729 Alpha virt. eigenvalues -- 2.52129 2.57991 2.58154 2.62353 2.64350 Alpha virt. eigenvalues -- 2.65795 2.67080 2.67364 2.69214 2.69767 Alpha virt. eigenvalues -- 2.72642 2.81355 2.83418 2.89748 2.92079 Alpha virt. eigenvalues -- 2.99341 3.03258 3.08484 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03897 4.09585 4.10943 4.17763 4.30251 Alpha virt. eigenvalues -- 4.34178 4.40755 4.41733 4.50921 4.54864 Alpha virt. eigenvalues -- 4.55471 4.74086 4.93957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.360725 -0.099408 -0.099408 0.002655 0.002655 0.215517 2 C -0.099408 5.397126 0.368434 0.356131 -0.030383 0.325393 3 C -0.099408 0.368434 5.397125 -0.030383 0.356131 -0.030439 4 H 0.002655 0.356131 -0.030383 0.527673 -0.002602 -0.026616 5 H 0.002655 -0.030383 0.356131 -0.002602 0.527674 0.003712 6 C 0.215517 0.325393 -0.030439 -0.026616 0.003712 4.305789 7 C 0.215516 -0.030439 0.325394 0.003712 -0.026616 -0.025532 8 O -0.065074 0.003663 -0.074189 -0.000034 0.000417 0.000059 9 O -0.065074 -0.074189 0.003663 0.000418 -0.000034 0.610144 10 C 0.003596 -0.030026 -0.003745 0.000617 0.000293 -0.000914 11 C -0.002031 -0.018694 0.100705 0.000943 -0.009879 0.000234 12 C -0.000007 -0.010358 -0.012748 -0.000388 -0.003138 0.000133 13 C -0.000007 -0.012749 -0.010359 -0.003138 -0.000388 0.000742 14 C -0.002031 0.100706 -0.018694 -0.009880 0.000943 -0.005503 15 C 0.003596 -0.003745 -0.030026 0.000293 0.000617 -0.002575 16 H -0.000306 -0.000076 0.000664 0.000007 -0.000073 -0.000066 17 H 0.000070 0.001416 -0.013644 -0.000042 -0.000242 -0.000021 18 H 0.000000 0.001200 -0.005205 -0.000242 0.004554 -0.000019 19 H 0.000000 -0.005205 0.001200 0.004554 -0.000242 0.000255 20 H 0.000070 -0.013644 0.001416 -0.000242 -0.000042 -0.000207 21 H -0.000306 0.000664 -0.000076 -0.000073 0.000007 0.001553 22 H 0.000000 0.002101 0.000187 0.000061 0.000014 -0.000028 23 H 0.000000 0.000187 0.002101 0.000014 0.000061 0.000002 7 8 9 10 11 12 1 O 0.215516 -0.065074 -0.065074 0.003596 -0.002031 -0.000007 2 C -0.030439 0.003663 -0.074189 -0.030026 -0.018694 -0.010358 3 C 0.325394 -0.074189 0.003663 -0.003745 0.100705 -0.012748 4 H 0.003712 -0.000034 0.000418 0.000617 0.000943 -0.000388 5 H -0.026616 0.000417 -0.000034 0.000293 -0.009879 -0.003138 6 C -0.025532 0.000059 0.610144 -0.000914 0.000234 0.000133 7 C 4.305788 0.610145 0.000059 -0.002575 -0.005502 0.000742 8 O 0.610145 7.984618 -0.000027 -0.002278 -0.002598 0.000089 9 O 0.000059 -0.000027 7.984619 0.000144 0.000023 0.000000 10 C -0.002575 -0.002278 0.000144 4.896010 0.546417 -0.031220 11 C -0.005502 -0.002598 0.000023 0.546417 4.989206 0.372817 12 C 0.000742 0.000089 0.000000 -0.031220 0.372817 5.061493 13 C 0.000133 0.000000 0.000089 -0.028368 -0.031955 0.327561 14 C 0.000234 0.000023 -0.002597 -0.042803 -0.021650 -0.031955 15 C -0.000914 0.000144 -0.002278 0.512312 -0.042802 -0.028368 16 H 0.001553 0.000300 0.000002 0.372198 -0.047015 0.005056 17 H -0.000207 0.002777 0.000000 -0.038226 0.364727 -0.045639 18 H 0.000255 0.000004 0.000000 0.003594 -0.033833 0.364451 19 H -0.000019 0.000000 0.000004 0.000743 0.001400 -0.029471 20 H -0.000021 0.000000 0.002777 0.006672 0.000227 0.004711 21 H -0.000066 0.000002 0.000300 -0.045388 0.005500 -0.000087 22 H 0.000002 0.000000 -0.000001 0.001668 0.001682 -0.032128 23 H -0.000028 -0.000001 0.000000 -0.005806 -0.035597 0.375138 13 14 15 16 17 18 1 O -0.000007 -0.002031 0.003596 -0.000306 0.000070 0.000000 2 C -0.012749 0.100706 -0.003745 -0.000076 0.001416 0.001200 3 C -0.010359 -0.018694 -0.030026 0.000664 -0.013644 -0.005205 4 H -0.003138 -0.009880 0.000293 0.000007 -0.000042 -0.000242 5 H -0.000388 0.000943 0.000617 -0.000073 -0.000242 0.004554 6 C 0.000742 -0.005503 -0.002575 -0.000066 -0.000021 -0.000019 7 C 0.000133 0.000234 -0.000914 0.001553 -0.000207 0.000255 8 O 0.000000 0.000023 0.000144 0.000300 0.002777 0.000004 9 O 0.000089 -0.002597 -0.002278 0.000002 0.000000 0.000000 10 C -0.028368 -0.042803 0.512312 0.372198 -0.038226 0.003594 11 C -0.031955 -0.021650 -0.042802 -0.047015 0.364727 -0.033833 12 C 0.327561 -0.031955 -0.028368 0.005056 -0.045639 0.364451 13 C 5.061494 0.372816 -0.031220 -0.000087 0.004711 -0.029471 14 C 0.372816 4.989207 0.546416 0.005500 0.000227 0.001400 15 C -0.031220 0.546416 4.896011 -0.045388 0.006672 0.000743 16 H -0.000087 0.005500 -0.045388 0.557637 -0.006575 -0.000151 17 H 0.004711 0.000227 0.006672 -0.006575 0.559472 -0.001300 18 H -0.029471 0.001400 0.000743 -0.000151 -0.001300 0.587027 19 H 0.364451 -0.033833 0.003594 0.000012 -0.000143 -0.009551 20 H -0.045639 0.364727 -0.038226 -0.000121 -0.000004 -0.000143 21 H 0.005056 -0.047015 0.372198 -0.006170 -0.000121 0.000012 22 H 0.375138 -0.035597 -0.005806 -0.000002 -0.000094 0.004233 23 H -0.032129 0.001682 0.001668 -0.000088 -0.000719 -0.037924 19 20 21 22 23 1 O 0.000000 0.000070 -0.000306 0.000000 0.000000 2 C -0.005205 -0.013644 0.000664 0.002101 0.000187 3 C 0.001200 0.001416 -0.000076 0.000187 0.002101 4 H 0.004554 -0.000242 -0.000073 0.000061 0.000014 5 H -0.000242 -0.000042 0.000007 0.000014 0.000061 6 C 0.000255 -0.000207 0.001553 -0.000028 0.000002 7 C -0.000019 -0.000021 -0.000066 0.000002 -0.000028 8 O 0.000000 0.000000 0.000002 0.000000 -0.000001 9 O 0.000004 0.002777 0.000300 -0.000001 0.000000 10 C 0.000743 0.006672 -0.045388 0.001668 -0.005806 11 C 0.001400 0.000227 0.005500 0.001682 -0.035597 12 C -0.029471 0.004711 -0.000087 -0.032128 0.375138 13 C 0.364451 -0.045639 0.005056 0.375138 -0.032129 14 C -0.033833 0.364727 -0.047015 -0.035597 0.001682 15 C 0.003594 -0.038226 0.372198 -0.005806 0.001668 16 H 0.000012 -0.000121 -0.006170 -0.000002 -0.000088 17 H -0.000143 -0.000004 -0.000121 -0.000094 -0.000719 18 H -0.009551 -0.000143 0.000012 0.004233 -0.037924 19 H 0.587027 -0.001300 -0.000151 -0.037924 0.004233 20 H -0.001300 0.559472 -0.006574 -0.000719 -0.000094 21 H -0.000151 -0.006574 0.557637 -0.000088 -0.000002 22 H -0.037924 -0.000719 -0.000088 0.570713 -0.011444 23 H 0.004233 -0.000094 -0.000002 -0.011444 0.570713 Mulliken atomic charges: 1 1 O -0.470747 2 C -0.228105 3 C -0.228104 4 H 0.176563 5 H 0.176562 6 C 0.628387 7 C 0.628386 8 O -0.458041 9 O -0.458042 10 C -0.112916 11 C -0.132324 12 C -0.286682 13 C -0.286681 14 C -0.132325 15 C -0.112916 16 H 0.163189 17 H 0.166905 18 H 0.150366 19 H 0.150366 20 H 0.166905 21 H 0.163189 22 H 0.168034 23 H 0.168034 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.470747 2 C -0.051542 3 C -0.051542 6 C 0.628387 7 C 0.628386 8 O -0.458041 9 O -0.458042 10 C 0.050273 11 C 0.034581 12 C 0.031717 13 C 0.031718 14 C 0.034580 15 C 0.050273 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.173386 2 C -0.567949 3 C -0.567947 4 H 0.522822 5 H 0.522821 6 C -0.389592 7 C -0.389595 8 O 0.420357 9 O 0.420353 10 C -0.451723 11 C -0.520993 12 C -0.989632 13 C -0.989629 14 C -0.520995 15 C -0.451723 16 H 0.499565 17 H 0.504829 18 H 0.428209 19 H 0.428206 20 H 0.504832 21 H 0.499566 22 H 0.630802 23 H 0.630801 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.173386 2 C -0.045126 3 C -0.045126 4 H 0.000000 5 H 0.000000 6 C -0.389592 7 C -0.389595 8 O 0.420357 9 O 0.420353 10 C 0.047842 11 C -0.016164 12 C 0.069379 13 C 0.069379 14 C -0.016164 15 C 0.047843 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1919.8351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9143 Y= 0.0000 Z= -1.5516 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1728 YY= -82.0843 ZZ= -69.1610 XY= 0.0000 XZ= 0.6969 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7001 YY= -4.6116 ZZ= 8.3117 XY= 0.0000 XZ= 0.6969 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7891 YYY= -0.0001 ZZZ= 1.7474 XYY= 27.6207 XXY= 0.0000 XXZ= -9.5743 XZZ= -7.9236 YZZ= 0.0000 YYZ= -1.0016 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.6360 YYYY= -846.9281 ZZZZ= -371.7315 XXXY= 0.0000 XXXZ= 3.5634 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -14.3716 ZZZY= -0.0001 XXYY= -393.4547 XXZZ= -282.7766 YYZZ= -183.2066 XXYZ= 0.0002 YYXZ= -1.2280 ZZXY= 0.0001 N-N= 8.133789271394D+02 E-N=-3.054128905645D+03 KE= 6.071003110069D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 182.092 0.000 232.682 16.760 0.000 170.743 Calling FoFJK, ICntrl= 100147 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 8 0.000003823 0.000000274 -0.000006564 2 6 -0.000003371 0.000045744 0.000017183 3 6 -0.000003459 -0.000045876 0.000017297 4 1 -0.000008374 -0.000004470 0.000006322 5 1 -0.000008546 0.000004601 0.000006583 6 6 0.000005182 -0.000010007 0.000002982 7 6 0.000005293 0.000009367 0.000002827 8 8 0.000000857 0.000004391 0.000009625 9 8 0.000000959 -0.000004044 0.000009507 10 6 0.000010194 0.000011095 0.000000341 11 6 0.000001724 -0.000001407 -0.000005073 12 6 -0.000006680 -0.000002350 0.000000103 13 6 -0.000006969 0.000002428 0.000001035 14 6 0.000001791 0.000002281 -0.000004926 15 6 0.000009829 -0.000011970 0.000000857 16 1 0.000010298 -0.000000124 -0.000000971 17 1 -0.000002068 -0.000004281 -0.000002454 18 1 -0.000006662 0.000005311 -0.000015284 19 1 -0.000006690 -0.000005704 -0.000016061 20 1 -0.000002147 0.000004214 -0.000002346 21 1 0.000010716 0.000000533 -0.000001558 22 1 -0.000002743 -0.000001359 -0.000009730 23 1 -0.000002958 0.000001352 -0.000009694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045876 RMS 0.000010348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017882 RMS 0.000002031 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00885 0.00033 0.00101 0.00193 0.00268 Eigenvalues --- 0.00354 0.00530 0.00532 0.00577 0.00759 Eigenvalues --- 0.00822 0.00828 0.01046 0.01056 0.01110 Eigenvalues --- 0.01199 0.01364 0.01624 0.01751 0.01807 Eigenvalues --- 0.01861 0.02093 0.02151 0.02308 0.02401 Eigenvalues --- 0.03008 0.03062 0.03436 0.03586 0.03759 Eigenvalues --- 0.04469 0.04527 0.05799 0.06220 0.06601 Eigenvalues --- 0.07025 0.07786 0.08492 0.09283 0.09546 Eigenvalues --- 0.10882 0.13531 0.14823 0.17016 0.19871 Eigenvalues --- 0.22255 0.23021 0.24354 0.25259 0.25443 Eigenvalues --- 0.25980 0.26991 0.27199 0.27675 0.29307 Eigenvalues --- 0.30531 0.32773 0.33109 0.36136 0.36193 Eigenvalues --- 0.41117 0.90194 0.91389 Eigenvectors required to have negative eigenvalues: R14 R7 R16 R10 R25 1 -0.31409 -0.31318 -0.23047 -0.22940 -0.17638 R23 R19 R20 R15 R6 1 -0.17553 -0.16069 -0.15955 -0.14336 -0.14296 RFO step: Lambda0=1.246887081D-10 Lambda=-3.05750249D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009161 RMS(Int)= 0.00000001 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 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R2 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R3 2.63437 -0.00002 0.00000 -0.00013 -0.00013 2.63424 R4 2.04406 0.00000 0.00000 0.00000 0.00000 2.04405 R5 2.79587 -0.00001 0.00000 -0.00002 -0.00002 2.79585 R6 5.33090 0.00000 0.00000 -0.00019 -0.00019 5.33072 R7 4.28647 0.00000 0.00000 0.00007 0.00007 4.28654 R8 5.36703 0.00000 0.00000 0.00015 0.00015 5.36718 R9 5.29282 0.00000 0.00000 -0.00025 -0.00025 5.29257 R10 5.02446 0.00000 0.00000 -0.00005 -0.00005 5.02441 R11 2.04406 0.00000 0.00000 0.00000 0.00000 2.04405 R12 2.79587 -0.00001 0.00000 -0.00002 -0.00002 2.79585 R13 5.36705 0.00000 0.00000 0.00013 0.00013 5.36718 R14 4.28649 0.00000 0.00000 0.00005 0.00005 4.28654 R15 5.33091 0.00000 0.00000 -0.00019 -0.00019 5.33072 R16 5.02448 0.00000 0.00000 -0.00006 -0.00006 5.02441 R17 5.29284 0.00000 0.00000 -0.00027 -0.00027 5.29257 R18 5.23539 0.00000 0.00000 -0.00056 -0.00056 5.23483 R19 4.74136 0.00000 0.00000 -0.00029 -0.00029 4.74107 R20 4.74139 0.00000 0.00000 -0.00032 -0.00032 4.74107 R21 5.23538 0.00000 0.00000 -0.00055 -0.00055 5.23483 R22 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R23 5.42868 0.00000 0.00000 0.00035 0.00035 5.42903 R24 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R25 5.42868 0.00000 0.00000 0.00036 0.00036 5.42903 R26 2.62911 0.00000 0.00000 -0.00003 -0.00003 2.62908 R27 2.65137 0.00001 0.00000 0.00005 0.00005 2.65142 R28 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R29 2.86310 -0.00001 0.00000 -0.00002 -0.00002 2.86308 R30 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R31 2.94461 0.00000 0.00000 0.00002 0.00002 2.94463 R32 2.06944 0.00001 0.00000 0.00003 0.00003 2.06947 R33 2.07496 0.00000 0.00000 0.00000 0.00000 2.07495 R34 2.86310 -0.00001 0.00000 -0.00002 -0.00002 2.86308 R35 2.06944 0.00001 0.00000 0.00003 0.00003 2.06947 R36 2.07496 0.00000 0.00000 0.00000 0.00000 2.07495 R37 2.62911 0.00000 0.00000 -0.00004 -0.00004 2.62908 R38 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R39 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 A1 1.90735 0.00000 0.00000 0.00002 0.00002 1.90737 A2 2.21078 0.00000 0.00000 0.00008 0.00008 2.21086 A3 1.87614 0.00000 0.00000 0.00003 0.00003 1.87618 A4 1.59989 0.00000 0.00000 0.00002 0.00002 1.59991 A5 1.86997 0.00000 0.00000 0.00001 0.00001 1.86998 A6 1.57239 0.00000 0.00000 0.00001 0.00001 1.57240 A7 1.74232 0.00000 0.00000 0.00004 0.00004 1.74237 A8 2.28583 0.00000 0.00000 0.00002 0.00002 2.28584 A9 2.09481 0.00000 0.00000 -0.00008 -0.00008 2.09473 A10 2.06975 0.00000 0.00000 -0.00022 -0.00022 2.06953 A11 0.95470 0.00000 0.00000 -0.00020 -0.00020 0.95449 A12 1.32553 0.00000 0.00000 -0.00017 -0.00017 1.32536 A13 2.27125 0.00000 0.00000 0.00017 0.00017 2.27142 A14 1.41350 0.00000 0.00000 0.00020 0.00020 1.41369 A15 2.49070 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-1.16182 D172 1.01663 0.00000 0.00000 -0.00004 -0.00004 1.01659 D173 3.04662 0.00000 0.00000 -0.00004 -0.00004 3.04658 D174 0.84916 0.00000 0.00000 0.00009 0.00009 0.84925 D175 1.16173 0.00000 0.00000 0.00009 0.00009 1.16182 D176 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D177 2.17837 0.00000 0.00000 0.00003 0.00003 2.17841 D178 -2.07482 0.00000 0.00000 0.00003 0.00003 -2.07479 D179 -1.32922 0.00000 0.00000 0.00006 0.00006 -1.32916 D180 -1.01665 0.00000 0.00000 0.00006 0.00006 -1.01659 D181 -2.17839 0.00000 0.00000 -0.00002 -0.00002 -2.17841 D182 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D183 2.02998 0.00000 0.00000 0.00001 0.00001 2.02999 D184 2.92397 0.00000 0.00000 0.00006 0.00006 2.92403 D185 -3.04664 0.00000 0.00000 0.00006 0.00006 -3.04658 D186 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07479 D187 -2.03000 0.00000 0.00000 0.00001 0.00001 -2.02999 D188 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D189 1.16393 0.00000 0.00000 0.00012 0.00012 1.16405 D190 -0.58480 0.00000 0.00000 0.00002 0.00002 -0.58477 D191 2.98957 0.00000 0.00000 -0.00009 -0.00009 2.98948 D192 -1.02077 0.00000 0.00000 0.00009 0.00009 -1.02068 D193 -2.76949 0.00000 0.00000 -0.00001 -0.00001 -2.76950 D194 0.80488 0.00000 0.00000 -0.00012 -0.00012 0.80476 D195 -3.02115 0.00000 0.00000 0.00011 0.00011 -3.02104 D196 1.51331 0.00000 0.00000 0.00001 0.00001 1.51332 D197 -1.19550 0.00000 0.00000 -0.00011 -0.00011 -1.19560 D198 -1.17617 0.00000 0.00000 0.00006 0.00006 -1.17611 D199 1.71181 0.00000 0.00000 0.00004 0.00004 1.71185 D200 -1.56701 0.00000 0.00000 0.00006 0.00006 -1.56695 D201 1.32097 0.00000 0.00000 0.00004 0.00004 1.32101 D202 0.61780 0.00000 0.00000 -0.00003 -0.00003 0.61776 D203 -2.77741 0.00000 0.00000 -0.00005 -0.00005 -2.77746 D204 -2.96668 0.00000 0.00000 0.00009 0.00009 -2.96659 D205 -0.07869 0.00000 0.00000 0.00007 0.00007 -0.07862 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000706 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.522517D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4 -DE/DX = 0.0 ! ! R3 R(2,3) 1.394 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4795 -DE/DX = 0.0 ! ! R6 R(2,13) 2.821 -DE/DX = 0.0 ! ! R7 R(2,14) 2.2683 -DE/DX = 0.0 ! ! R8 R(2,15) 2.8401 -DE/DX = 0.0 ! ! R9 R(2,19) 2.8008 -DE/DX = 0.0 ! ! R10 R(2,20) 2.6588 -DE/DX = 0.0 ! ! R11 R(3,5) 1.0817 -DE/DX = 0.0 ! ! R12 R(3,7) 1.4795 -DE/DX = 0.0 ! ! R13 R(3,10) 2.8401 -DE/DX = 0.0 ! ! R14 R(3,11) 2.2683 -DE/DX = 0.0 ! ! R15 R(3,12) 2.821 -DE/DX = 0.0 ! ! R16 R(3,17) 2.6588 -DE/DX = 0.0 ! ! R17 R(3,18) 2.8009 -DE/DX = 0.0 ! ! R18 R(4,13) 2.7705 -DE/DX = 0.0 ! ! R19 R(4,14) 2.509 -DE/DX = 0.0 ! ! R20 R(5,11) 2.509 -DE/DX = 0.0 ! ! R21 R(5,12) 2.7704 -DE/DX = 0.0 ! ! R22 R(6,9) 1.2017 -DE/DX = 0.0 ! ! R23 R(6,14) 2.8727 -DE/DX = 0.0 ! ! R24 R(7,8) 1.2017 -DE/DX = 0.0 ! ! R25 R(7,11) 2.8727 -DE/DX = 0.0 ! ! R26 R(10,11) 1.3913 -DE/DX = 0.0 ! ! R27 R(10,15) 1.403 -DE/DX = 0.0 ! ! R28 R(10,16) 1.0867 -DE/DX = 0.0 ! ! R29 R(11,12) 1.5151 -DE/DX = 0.0 ! ! R30 R(11,17) 1.0875 -DE/DX = 0.0 ! ! R31 R(12,13) 1.5582 -DE/DX = 0.0 ! ! R32 R(12,18) 1.0951 -DE/DX = 0.0 ! ! R33 R(12,23) 1.098 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5151 -DE/DX = 0.0 ! ! R35 R(13,19) 1.0951 -DE/DX = 0.0 ! ! R36 R(13,22) 1.098 -DE/DX = 0.0 ! ! R37 R(14,15) 1.3913 -DE/DX = 0.0 ! ! R38 R(14,20) 1.0875 -DE/DX = 0.0 ! ! R39 R(15,21) 1.0867 -DE/DX = 0.0 ! ! A1 A(6,1,7) 109.2829 -DE/DX = 0.0 ! ! A2 A(3,2,4) 126.6685 -DE/DX = 0.0 ! ! A3 A(3,2,6) 107.4951 -DE/DX = 0.0 ! ! A4 A(3,2,13) 91.6672 -DE/DX = 0.0 ! ! A5 A(3,2,14) 107.1413 -DE/DX = 0.0 ! ! A6 A(3,2,15) 90.0911 -DE/DX = 0.0 ! ! A7 A(3,2,19) 99.8278 -DE/DX = 0.0 ! ! A8 A(3,2,20) 130.9683 -DE/DX = 0.0 ! ! A9 A(4,2,6) 120.024 -DE/DX = 0.0 ! ! A10 A(4,2,15) 118.5877 -DE/DX = 0.0 ! ! A11 A(4,2,19) 54.7 -DE/DX = 0.0 ! ! A12 A(4,2,20) 75.9474 -DE/DX = 0.0 ! ! A13 A(6,2,13) 130.1332 -DE/DX = 0.0 ! ! A14 A(6,2,15) 80.9875 -DE/DX = 0.0 ! ! A15 A(6,2,19) 142.7068 -DE/DX = 0.0 ! ! A16 A(6,2,20) 88.0366 -DE/DX = 0.0 ! ! A17 A(13,2,15) 52.698 -DE/DX = 0.0 ! ! A18 A(13,2,20) 47.8203 -DE/DX = 0.0 ! ! A19 A(14,2,19) 49.0296 -DE/DX = 0.0 ! ! A20 A(15,2,19) 73.9639 -DE/DX = 0.0 ! ! A21 A(15,2,20) 45.6795 -DE/DX = 0.0 ! ! A22 A(19,2,20) 54.7127 -DE/DX = 0.0 ! ! A23 A(2,3,5) 126.6685 -DE/DX = 0.0 ! ! A24 A(2,3,7) 107.4951 -DE/DX = 0.0 ! ! A25 A(2,3,10) 90.0905 -DE/DX = 0.0 ! ! A26 A(2,3,11) 107.1412 -DE/DX = 0.0 ! ! A27 A(2,3,12) 91.6677 -DE/DX = 0.0 ! ! A28 A(2,3,17) 130.968 -DE/DX = 0.0 ! ! A29 A(2,3,18) 99.8289 -DE/DX = 0.0 ! ! A30 A(5,3,7) 120.0242 -DE/DX = 0.0 ! ! A31 A(5,3,10) 118.5879 -DE/DX = 0.0 ! ! A32 A(5,3,17) 75.9482 -DE/DX = 0.0 ! ! A33 A(5,3,18) 54.6994 -DE/DX = 0.0 ! ! A34 A(7,3,10) 80.9875 -DE/DX = 0.0 ! ! A35 A(7,3,12) 130.1326 -DE/DX = 0.0 ! ! A36 A(7,3,17) 88.0356 -DE/DX = 0.0 ! ! A37 A(7,3,18) 142.7056 -DE/DX = 0.0 ! ! A38 A(10,3,12) 52.6978 -DE/DX = 0.0 ! ! A39 A(10,3,17) 45.6793 -DE/DX = 0.0 ! ! A40 A(10,3,18) 73.9637 -DE/DX = 0.0 ! ! A41 A(11,3,18) 49.0294 -DE/DX = 0.0 ! ! A42 A(12,3,17) 47.8202 -DE/DX = 0.0 ! ! A43 A(17,3,18) 54.7124 -DE/DX = 0.0 ! ! A44 A(1,6,2) 107.4391 -DE/DX = 0.0 ! ! A45 A(1,6,9) 121.7866 -DE/DX = 0.0 ! ! A46 A(1,6,14) 112.5401 -DE/DX = 0.0 ! ! A47 A(2,6,9) 130.7725 -DE/DX = 0.0 ! ! A48 A(9,6,14) 104.2348 -DE/DX = 0.0 ! ! A49 A(1,7,3) 107.4391 -DE/DX = 0.0 ! ! A50 A(1,7,8) 121.7865 -DE/DX = 0.0 ! ! A51 A(1,7,11) 112.5396 -DE/DX = 0.0 ! ! A52 A(3,7,8) 130.7726 -DE/DX = 0.0 ! ! A53 A(8,7,11) 104.2349 -DE/DX = 0.0 ! ! A54 A(3,10,15) 89.9091 -DE/DX = 0.0 ! ! A55 A(3,10,16) 115.7375 -DE/DX = 0.0 ! ! A56 A(11,10,15) 118.5084 -DE/DX = 0.0 ! ! A57 A(11,10,16) 120.0942 -DE/DX = 0.0 ! ! A58 A(15,10,16) 119.7788 -DE/DX = 0.0 ! ! A59 A(5,11,7) 48.3122 -DE/DX = 0.0 ! ! A60 A(5,11,10) 124.4113 -DE/DX = 0.0 ! ! A61 A(5,11,17) 83.3174 -DE/DX = 0.0 ! ! A62 A(7,11,10) 81.0073 -DE/DX = 0.0 ! ! A63 A(7,11,12) 124.8905 -DE/DX = 0.0 ! ! A64 A(7,11,17) 85.9016 -DE/DX = 0.0 ! ! A65 A(10,11,12) 119.6008 -DE/DX = 0.0 ! ! A66 A(10,11,17) 118.9665 -DE/DX = 0.0 ! ! A67 A(12,11,17) 116.6222 -DE/DX = 0.0 ! ! A68 A(3,12,13) 88.3322 -DE/DX = 0.0 ! ! A69 A(3,12,23) 158.552 -DE/DX = 0.0 ! ! A70 A(5,12,13) 101.7428 -DE/DX = 0.0 ! ! A71 A(5,12,18) 56.362 -DE/DX = 0.0 ! ! A72 A(5,12,23) 148.4936 -DE/DX = 0.0 ! ! A73 A(11,12,13) 112.7724 -DE/DX = 0.0 ! ! A74 A(11,12,18) 110.5357 -DE/DX = 0.0 ! ! A75 A(11,12,23) 106.996 -DE/DX = 0.0 ! ! A76 A(13,12,18) 111.1998 -DE/DX = 0.0 ! ! A77 A(13,12,23) 109.3041 -DE/DX = 0.0 ! ! A78 A(18,12,23) 105.6912 -DE/DX = 0.0 ! ! A79 A(2,13,12) 88.3329 -DE/DX = 0.0 ! ! A80 A(2,13,22) 158.5514 -DE/DX = 0.0 ! ! A81 A(4,13,12) 101.7441 -DE/DX = 0.0 ! ! A82 A(4,13,19) 56.3619 -DE/DX = 0.0 ! ! A83 A(4,13,22) 148.4924 -DE/DX = 0.0 ! ! A84 A(12,13,14) 112.7724 -DE/DX = 0.0 ! ! A85 A(12,13,19) 111.1997 -DE/DX = 0.0 ! ! A86 A(12,13,22) 109.3041 -DE/DX = 0.0 ! ! A87 A(14,13,19) 110.5356 -DE/DX = 0.0 ! ! A88 A(14,13,22) 106.9959 -DE/DX = 0.0 ! ! A89 A(19,13,22) 105.6913 -DE/DX = 0.0 ! ! A90 A(4,14,6) 48.3122 -DE/DX = 0.0 ! ! A91 A(4,14,15) 124.4113 -DE/DX = 0.0 ! ! A92 A(4,14,20) 83.3168 -DE/DX = 0.0 ! ! A93 A(6,14,13) 124.8906 -DE/DX = 0.0 ! ! A94 A(6,14,15) 81.0068 -DE/DX = 0.0 ! ! A95 A(6,14,20) 85.9022 -DE/DX = 0.0 ! ! A96 A(13,14,15) 119.6007 -DE/DX = 0.0 ! ! A97 A(13,14,20) 116.6222 -DE/DX = 0.0 ! ! A98 A(15,14,20) 118.9665 -DE/DX = 0.0 ! ! A99 A(2,15,10) 89.9093 -DE/DX = 0.0 ! ! A100 A(2,15,21) 115.7372 -DE/DX = 0.0 ! ! A101 A(10,15,14) 118.5084 -DE/DX = 0.0 ! ! A102 A(10,15,21) 119.7788 -DE/DX = 0.0 ! ! A103 A(14,15,21) 120.0941 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) 9.1694 -DE/DX = 0.0 ! ! D2 D(7,1,6,9) -171.2725 -DE/DX = 0.0 ! ! D3 D(7,1,6,14) 63.9489 -DE/DX = 0.0 ! ! D4 D(6,1,7,3) -9.1694 -DE/DX = 0.0 ! ! D5 D(6,1,7,8) 171.2724 -DE/DX = 0.0 ! ! D6 D(6,1,7,11) -63.9494 -DE/DX = 0.0 ! ! D7 D(4,2,3,5) -0.0006 -DE/DX = 0.0 ! ! D8 D(4,2,3,7) 152.7159 -DE/DX = 0.0 ! ! D9 D(4,2,3,10) -126.7088 -DE/DX = 0.0 ! ! D10 D(4,2,3,11) -102.9632 -DE/DX = 0.0 ! ! D11 D(4,2,3,12) -74.0262 -DE/DX = 0.0 ! ! D12 D(4,2,3,17) -104.2168 -DE/DX = 0.0 ! ! D13 D(4,2,3,18) -52.9743 -DE/DX = 0.0 ! ! D14 D(6,2,3,5) -152.7165 -DE/DX = 0.0 ! ! D15 D(6,2,3,7) -0.0001 -DE/DX = 0.0 ! ! D16 D(6,2,3,10) 80.5753 -DE/DX = 0.0 ! ! D17 D(6,2,3,11) 104.3209 -DE/DX = 0.0 ! ! D18 D(6,2,3,12) 133.2579 -DE/DX = 0.0 ! ! D19 D(6,2,3,17) 103.0672 -DE/DX = 0.0 ! ! D20 D(6,2,3,18) 154.3098 -DE/DX = 0.0 ! ! D21 D(13,2,3,5) 74.0251 -DE/DX = 0.0 ! ! D22 D(13,2,3,7) -133.2584 -DE/DX = 0.0 ! ! D23 D(13,2,3,10) -52.6831 -DE/DX = 0.0 ! ! D24 D(13,2,3,11) -28.9375 -DE/DX = 0.0 ! ! D25 D(13,2,3,12) -0.0005 -DE/DX = 0.0 ! ! D26 D(13,2,3,17) -30.1911 -DE/DX = 0.0 ! ! D27 D(13,2,3,18) 21.0514 -DE/DX = 0.0 ! ! D28 D(14,2,3,5) 102.9618 -DE/DX = 0.0 ! ! D29 D(14,2,3,7) -104.3217 -DE/DX = 0.0 ! ! D30 D(14,2,3,10) -23.7464 -DE/DX = 0.0 ! ! D31 D(14,2,3,11) -0.0008 -DE/DX = 0.0 ! ! D32 D(14,2,3,12) 28.9362 -DE/DX = 0.0 ! ! D33 D(14,2,3,17) -1.2544 -DE/DX = 0.0 ! ! D34 D(14,2,3,18) 49.9881 -DE/DX = 0.0 ! ! D35 D(15,2,3,5) 126.7079 -DE/DX = 0.0 ! ! D36 D(15,2,3,7) -80.5756 -DE/DX = 0.0 ! ! D37 D(15,2,3,10) -0.0003 -DE/DX = 0.0 ! ! D38 D(15,2,3,11) 23.7453 -DE/DX = 0.0 ! ! D39 D(15,2,3,12) 52.6823 -DE/DX = 0.0 ! ! D40 D(15,2,3,17) 22.4917 -DE/DX = 0.0 ! ! D41 D(15,2,3,18) 73.7342 -DE/DX = 0.0 ! ! D42 D(19,2,3,5) 52.973 -DE/DX = 0.0 ! ! D43 D(19,2,3,7) -154.3105 -DE/DX = 0.0 ! ! D44 D(19,2,3,10) -73.7352 -DE/DX = 0.0 ! ! D45 D(19,2,3,11) -49.9896 -DE/DX = 0.0 ! ! D46 D(19,2,3,12) -21.0526 -DE/DX = 0.0 ! ! D47 D(19,2,3,17) -51.2432 -DE/DX = 0.0 ! ! D48 D(19,2,3,18) -0.0007 -DE/DX = 0.0 ! ! D49 D(20,2,3,5) 104.2147 -DE/DX = 0.0 ! ! D50 D(20,2,3,7) -103.0689 -DE/DX = 0.0 ! ! D51 D(20,2,3,10) -22.4935 -DE/DX = 0.0 ! ! D52 D(20,2,3,11) 1.2521 -DE/DX = 0.0 ! ! D53 D(20,2,3,12) 30.1891 -DE/DX = 0.0 ! ! D54 D(20,2,3,17) -0.0015 -DE/DX = 0.0 ! ! D55 D(20,2,3,18) 51.241 -DE/DX = 0.0 ! ! D56 D(3,2,6,1) -5.5485 -DE/DX = 0.0 ! ! D57 D(3,2,6,9) 174.9475 -DE/DX = 0.0 ! ! D58 D(4,2,6,1) -160.4187 -DE/DX = 0.0 ! ! D59 D(4,2,6,9) 20.0773 -DE/DX = 0.0 ! ! D60 D(13,2,6,1) 102.2481 -DE/DX = 0.0 ! ! D61 D(13,2,6,9) -77.2559 -DE/DX = 0.0 ! ! D62 D(15,2,6,1) 81.6827 -DE/DX = 0.0 ! ! D63 D(15,2,6,9) -97.8213 -DE/DX = 0.0 ! ! D64 D(19,2,6,1) 129.6249 -DE/DX = 0.0 ! ! D65 D(19,2,6,9) -49.8792 -DE/DX = 0.0 ! ! D66 D(20,2,6,1) 127.0641 -DE/DX = 0.0 ! ! D67 D(20,2,6,9) -52.4399 -DE/DX = 0.0 ! ! D68 D(3,2,13,12) 0.0008 -DE/DX = 0.0 ! ! D69 D(3,2,13,22) 146.136 -DE/DX = 0.0 ! ! D70 D(6,2,13,12) -114.7019 -DE/DX = 0.0 ! ! D71 D(6,2,13,22) 31.4333 -DE/DX = 0.0 ! ! D72 D(15,2,13,12) -88.8431 -DE/DX = 0.0 ! ! D73 D(15,2,13,22) 57.2921 -DE/DX = 0.0 ! ! D74 D(20,2,13,12) -149.1765 -DE/DX = 0.0 ! ! D75 D(20,2,13,22) -3.0413 -DE/DX = 0.0 ! ! D76 D(3,2,15,10) 0.0005 -DE/DX = 0.0 ! ! D77 D(3,2,15,21) 123.4078 -DE/DX = 0.0 ! ! D78 D(4,2,15,10) 132.9197 -DE/DX = 0.0 ! ! D79 D(4,2,15,21) -103.6731 -DE/DX = 0.0 ! ! D80 D(6,2,15,10) -107.7053 -DE/DX = 0.0 ! ! D81 D(6,2,15,21) 15.702 -DE/DX = 0.0 ! ! D82 D(13,2,15,10) 92.0272 -DE/DX = 0.0 ! ! D83 D(13,2,15,21) -144.5655 -DE/DX = 0.0 ! ! D84 D(19,2,15,10) 100.2039 -DE/DX = 0.0 ! ! D85 D(19,2,15,21) -136.3889 -DE/DX = 0.0 ! ! D86 D(20,2,15,10) 156.1867 -DE/DX = 0.0 ! ! D87 D(20,2,15,21) -80.406 -DE/DX = 0.0 ! ! D88 D(2,3,7,1) 5.5486 -DE/DX = 0.0 ! ! D89 D(2,3,7,8) -174.9473 -DE/DX = 0.0 ! ! D90 D(5,3,7,1) 160.4192 -DE/DX = 0.0 ! ! D91 D(5,3,7,8) -20.0767 -DE/DX = 0.0 ! ! D92 D(10,3,7,1) -81.6819 -DE/DX = 0.0 ! ! D93 D(10,3,7,8) 97.8222 -DE/DX = 0.0 ! ! D94 D(12,3,7,1) -102.2484 -DE/DX = 0.0 ! ! D95 D(12,3,7,8) 77.2557 -DE/DX = 0.0 ! ! D96 D(17,3,7,1) -127.0634 -DE/DX = 0.0 ! ! D97 D(17,3,7,8) 52.4407 -DE/DX = 0.0 ! ! D98 D(18,3,7,1) -129.6253 -DE/DX = 0.0 ! ! D99 D(18,3,7,8) 49.8788 -DE/DX = 0.0 ! ! D100 D(2,3,10,15) 0.0005 -DE/DX = 0.0 ! ! D101 D(2,3,10,16) -123.4067 -DE/DX = 0.0 ! ! D102 D(5,3,10,15) -132.9182 -DE/DX = 0.0 ! ! D103 D(5,3,10,16) 103.6746 -DE/DX = 0.0 ! ! D104 D(7,3,10,15) 107.7065 -DE/DX = 0.0 ! ! D105 D(7,3,10,16) -15.7007 -DE/DX = 0.0 ! ! D106 D(12,3,10,15) -92.0272 -DE/DX = 0.0 ! ! D107 D(12,3,10,16) 144.5655 -DE/DX = 0.0 ! ! D108 D(17,3,10,15) -156.1868 -DE/DX = 0.0 ! ! D109 D(17,3,10,16) 80.4059 -DE/DX = 0.0 ! ! D110 D(18,3,10,15) -100.2042 -DE/DX = 0.0 ! ! D111 D(18,3,10,16) 136.3886 -DE/DX = 0.0 ! ! D112 D(2,3,12,13) 0.0008 -DE/DX = 0.0 ! ! D113 D(2,3,12,23) -146.1333 -DE/DX = 0.0 ! ! D114 D(7,3,12,13) 114.7038 -DE/DX = 0.0 ! ! D115 D(7,3,12,23) -31.4303 -DE/DX = 0.0 ! ! D116 D(10,3,12,13) 88.8436 -DE/DX = 0.0 ! ! D117 D(10,3,12,23) -57.2905 -DE/DX = 0.0 ! ! D118 D(17,3,12,13) 149.1768 -DE/DX = 0.0 ! ! D119 D(17,3,12,23) 3.0427 -DE/DX = 0.0 ! ! D120 D(2,4,13,14) 55.6332 -DE/DX = 0.0 ! ! D121 D(3,5,11,12) 115.4482 -DE/DX = 0.0 ! ! D122 D(1,6,14,4) -124.7275 -DE/DX = 0.0 ! ! D123 D(1,6,14,13) -89.5727 -DE/DX = 0.0 ! ! D124 D(1,6,14,15) 30.3829 -DE/DX = 0.0 ! ! D125 D(1,6,14,20) 150.5764 -DE/DX = 0.0 ! ! D126 D(9,6,14,4) 101.3506 -DE/DX = 0.0 ! ! D127 D(9,6,14,13) 136.5055 -DE/DX = 0.0 ! ! D128 D(9,6,14,15) -103.5389 -DE/DX = 0.0 ! ! D129 D(9,6,14,20) 16.6545 -DE/DX = 0.0 ! ! D130 D(1,7,11,5) 124.7277 -DE/DX = 0.0 ! ! D131 D(1,7,11,10) -30.3814 -DE/DX = 0.0 ! ! D132 D(1,7,11,12) 89.5746 -DE/DX = 0.0 ! ! D133 D(1,7,11,17) -150.5748 -DE/DX = 0.0 ! ! D134 D(8,7,11,5) -101.3508 -DE/DX = 0.0 ! ! D135 D(8,7,11,10) 103.54 -DE/DX = 0.0 ! ! D136 D(8,7,11,12) -136.504 -DE/DX = 0.0 ! ! D137 D(8,7,11,17) -16.6534 -DE/DX = 0.0 ! ! D138 D(15,10,11,5) 67.3887 -DE/DX = 0.0 ! ! D139 D(15,10,11,7) 89.7834 -DE/DX = 0.0 ! ! D140 D(15,10,11,12) -35.3971 -DE/DX = 0.0 ! ! D141 D(15,10,11,17) 169.9778 -DE/DX = 0.0 ! ! D142 D(16,10,11,5) -98.0807 -DE/DX = 0.0 ! ! D143 D(16,10,11,7) -75.686 -DE/DX = 0.0 ! ! D144 D(16,10,11,12) 159.1336 -DE/DX = 0.0 ! ! D145 D(16,10,11,17) 4.5084 -DE/DX = 0.0 ! ! D146 D(3,10,15,2) -0.0003 -DE/DX = 0.0 ! ! D147 D(3,10,15,14) 45.5553 -DE/DX = 0.0 ! ! D148 D(3,10,15,21) -119.9609 -DE/DX = 0.0 ! ! D149 D(11,10,15,2) -45.5558 -DE/DX = 0.0 ! ! D150 D(11,10,15,14) -0.0002 -DE/DX = 0.0 ! ! D151 D(11,10,15,21) -165.5164 -DE/DX = 0.0 ! ! D152 D(16,10,15,2) 119.9606 -DE/DX = 0.0 ! ! D153 D(16,10,15,14) 165.5161 -DE/DX = 0.0 ! ! D154 D(16,10,15,21) -0.0001 -DE/DX = 0.0 ! ! D155 D(7,11,12,13) -66.688 -DE/DX = 0.0 ! ! D156 D(7,11,12,18) 58.4858 -DE/DX = 0.0 ! ! D157 D(7,11,12,23) 173.0991 -DE/DX = 0.0 ! ! D158 D(10,11,12,13) 33.5072 -DE/DX = 0.0 ! ! D159 D(10,11,12,18) 158.681 -DE/DX = 0.0 ! ! D160 D(10,11,12,23) -86.7057 -DE/DX = 0.0 ! ! D161 D(17,11,12,13) -171.2891 -DE/DX = 0.0 ! ! D162 D(17,11,12,18) -46.1154 -DE/DX = 0.0 ! ! D163 D(17,11,12,23) 68.4979 -DE/DX = 0.0 ! ! D164 D(3,12,13,2) -0.0004 -DE/DX = 0.0 ! ! D165 D(3,12,13,4) 17.9086 -DE/DX = 0.0 ! ! D166 D(3,12,13,14) -48.6541 -DE/DX = 0.0 ! ! D167 D(3,12,13,19) 76.158 -DE/DX = 0.0 ! ! D168 D(3,12,13,22) -167.532 -DE/DX = 0.0 ! ! D169 D(5,12,13,2) -17.9098 -DE/DX = 0.0 ! ! D170 D(5,12,13,4) -0.0008 -DE/DX = 0.0 ! ! D171 D(5,12,13,14) -66.5635 -DE/DX = 0.0 ! ! D172 D(5,12,13,19) 58.2486 -DE/DX = 0.0 ! ! D173 D(5,12,13,22) 174.5586 -DE/DX = 0.0 ! ! D174 D(11,12,13,2) 48.6532 -DE/DX = 0.0 ! ! D175 D(11,12,13,4) 66.5623 -DE/DX = 0.0 ! ! D176 D(11,12,13,14) -0.0005 -DE/DX = 0.0 ! ! D177 D(11,12,13,19) 124.8116 -DE/DX = 0.0 ! ! D178 D(11,12,13,22) -118.8784 -DE/DX = 0.0 ! ! D179 D(18,12,13,2) -76.1589 -DE/DX = 0.0 ! ! D180 D(18,12,13,4) -58.2499 -DE/DX = 0.0 ! ! D181 D(18,12,13,14) -124.8126 -DE/DX = 0.0 ! ! D182 D(18,12,13,19) -0.0005 -DE/DX = 0.0 ! ! D183 D(18,12,13,22) 116.3095 -DE/DX = 0.0 ! ! D184 D(23,12,13,2) 167.5312 -DE/DX = 0.0 ! ! D185 D(23,12,13,4) -174.5598 -DE/DX = 0.0 ! ! D186 D(23,12,13,14) 118.8775 -DE/DX = 0.0 ! ! D187 D(23,12,13,19) -116.3104 -DE/DX = 0.0 ! ! D188 D(23,12,13,22) -0.0004 -DE/DX = 0.0 ! ! D189 D(12,13,14,6) 66.6881 -DE/DX = 0.0 ! ! D190 D(12,13,14,15) -33.5065 -DE/DX = 0.0 ! ! D191 D(12,13,14,20) 171.29 -DE/DX = 0.0 ! ! D192 D(19,13,14,6) -58.4857 -DE/DX = 0.0 ! ! D193 D(19,13,14,15) -158.6803 -DE/DX = 0.0 ! ! D194 D(19,13,14,20) 46.1163 -DE/DX = 0.0 ! ! D195 D(22,13,14,6) -173.099 -DE/DX = 0.0 ! ! D196 D(22,13,14,15) 86.7064 -DE/DX = 0.0 ! ! D197 D(22,13,14,20) -68.497 -DE/DX = 0.0 ! ! D198 D(4,14,15,10) -67.3896 -DE/DX = 0.0 ! ! D199 D(4,14,15,21) 98.0796 -DE/DX = 0.0 ! ! D200 D(6,14,15,10) -89.7831 -DE/DX = 0.0 ! ! D201 D(6,14,15,21) 75.686 -DE/DX = 0.0 ! ! D202 D(13,14,15,10) 35.3971 -DE/DX = 0.0 ! ! D203 D(13,14,15,21) -159.1337 -DE/DX = 0.0 ! ! D204 D(20,14,15,10) -169.978 -DE/DX = 0.0 ! ! D205 D(20,14,15,21) -4.5088 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.069357 0.000003 0.377939 2 6 0 -0.381752 -0.697022 -1.056205 3 6 0 -0.381750 0.697024 -1.056205 4 1 0 -0.005496 -1.342978 -1.837983 5 1 0 -0.005484 1.342978 -1.837980 6 6 0 -1.508461 -1.141797 -0.206701 7 6 0 -1.508458 1.141803 -0.206703 8 8 0 -1.936760 2.242343 0.015842 9 8 0 -1.936763 -2.242337 0.015846 10 6 0 0.933647 0.701507 1.460936 11 6 0 1.310730 1.365554 0.297979 12 6 0 2.397514 0.779120 -0.579792 13 6 0 2.397513 -0.779100 -0.579815 14 6 0 1.310735 -1.365560 0.297948 15 6 0 0.933652 -0.701539 1.460921 16 1 0 0.427589 1.241196 2.256863 17 1 0 1.158037 2.440256 0.232057 18 1 0 2.324256 1.175146 -1.598144 19 1 0 2.324246 -1.175095 -1.598177 20 1 0 1.158052 -2.440262 0.232005 21 1 0 0.427598 -1.241249 2.256838 22 1 0 3.357014 -1.142092 -0.188355 23 1 0 3.357013 1.142099 -0.188314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.321772 0.000000 3 C 2.321772 1.394046 0.000000 4 H 3.312617 1.081667 2.216834 0.000000 5 H 3.312620 2.216833 1.081668 2.685956 0.000000 6 C 1.400041 1.479512 2.317843 2.227209 3.330783 7 C 1.400043 2.317843 1.479511 3.330782 2.227211 8 O 2.275255 3.493881 2.440359 4.474480 2.824065 9 O 2.275254 2.440359 3.493881 2.824061 4.474482 10 C 3.268489 3.165779 2.840121 3.993091 3.489455 11 C 3.646383 2.992078 2.268311 3.692009 2.509034 12 C 4.634351 3.182811 2.820996 3.443951 2.770446 13 C 4.634352 2.820992 3.182796 2.770451 3.443921 14 C 3.646393 2.268300 2.992071 2.509019 3.691991 15 C 3.268497 2.840111 3.165783 3.489443 3.993091 16 H 3.362388 3.922772 3.453632 4.861407 4.118938 17 H 4.048727 3.724659 2.658838 4.466736 2.615885 18 H 4.958800 3.334845 2.800851 3.438927 2.348058 19 H 4.958794 2.800841 3.334813 2.348061 3.438872 20 H 4.048748 2.658828 3.724653 2.615861 4.466717 21 H 3.362403 3.453619 3.922780 4.118917 4.861412 22 H 5.574098 3.863887 4.256039 3.750747 4.494800 23 H 5.574093 4.256050 3.863894 4.494828 3.750751 6 7 8 9 10 6 C 0.000000 7 C 2.283600 0.000000 8 O 3.418387 1.201731 0.000000 9 O 1.201731 3.418388 4.484680 0.000000 10 C 3.484634 2.989775 3.563946 4.358183 0.000000 11 C 3.806488 2.872732 3.375582 4.862375 1.391265 12 C 4.368725 3.940476 4.613213 5.316949 2.512668 13 C 3.940482 4.368717 5.316940 4.613223 2.915436 14 C 2.872735 3.806493 4.862383 3.375583 2.401562 15 C 2.989767 3.484649 4.358206 3.563928 1.403046 16 H 3.936508 3.134855 3.408022 4.769415 1.086673 17 H 4.487073 2.998114 3.108647 5.617047 2.140968 18 H 4.689782 4.077612 4.679756 5.695651 3.393538 19 H 4.077617 4.689759 5.695622 4.679773 3.848840 20 H 2.998127 4.487085 5.617061 3.108662 3.381027 21 H 3.134843 3.936532 4.769451 3.407994 2.159594 22 H 4.865510 5.374880 6.286505 5.410759 3.462907 23 H 5.374882 4.865506 5.410753 6.286506 2.964262 11 12 13 14 15 11 C 0.000000 12 C 1.515086 0.000000 13 C 2.559523 1.558220 0.000000 14 C 2.731114 2.559525 1.515087 0.000000 15 C 2.401561 2.915434 2.512670 1.391266 0.000000 16 H 2.152354 3.484355 4.001117 3.378235 2.159593 17 H 1.087495 2.225932 3.543965 3.809448 3.381025 18 H 2.158419 1.095100 2.204867 3.328299 3.848845 19 H 3.328291 2.204866 1.095099 2.158419 3.393536 20 H 3.809449 3.543967 2.225932 1.087495 2.140969 21 H 3.378235 4.001116 3.484357 2.152356 1.086674 22 H 3.272933 2.182869 1.098019 2.115109 2.964267 23 H 2.115109 1.098020 2.182869 3.272928 3.462897 16 17 18 19 20 16 H 0.000000 17 H 2.463968 0.000000 18 H 4.296835 2.512012 0.000000 19 H 4.929209 4.216700 2.350241 0.000000 20 H 4.264594 4.880518 4.216711 2.512016 0.000000 21 H 2.482445 4.264594 4.929215 4.296835 2.463969 22 H 4.498965 4.224389 2.902359 1.747941 2.587930 23 H 3.817098 2.587937 1.747942 2.902363 4.224383 21 22 23 21 H 0.000000 22 H 3.817103 0.000000 23 H 4.498954 2.284191 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 8 0 -2.069357 0.000002 0.377939 2 6 0 -0.381752 -0.697022 -1.056205 3 6 0 -0.381750 0.697024 -1.056205 4 1 0 -0.005496 -1.342978 -1.837983 5 1 0 -0.005484 1.342978 -1.837980 6 6 0 -1.508461 -1.141797 -0.206701 7 6 0 -1.508458 1.141803 -0.206703 8 8 0 -1.936761 2.242342 0.015842 9 8 0 -1.936763 -2.242338 0.015846 10 6 0 0.933647 0.701507 1.460936 11 6 0 1.310730 1.365554 0.297979 12 6 0 2.397514 0.779120 -0.579792 13 6 0 2.397513 -0.779100 -0.579815 14 6 0 1.310735 -1.365560 0.297948 15 6 0 0.933652 -0.701539 1.460921 16 1 0 0.427589 1.241196 2.256863 17 1 0 1.158036 2.440256 0.232057 18 1 0 2.324256 1.175146 -1.598144 19 1 0 2.324246 -1.175095 -1.598177 20 1 0 1.158053 -2.440262 0.232005 21 1 0 0.427598 -1.241249 2.256838 22 1 0 3.357014 -1.142091 -0.188355 23 1 0 3.357013 1.142100 -0.188314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240722 0.8477960 0.6467482 1\1\GINC-CX1-7-36-2\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\15-Mar-20 13\0\\# opt=(calcfc,ts) b3lyp/6-31g(d) geom=connectivity\\Title Card R equired\\0,1\O,-2.069357,0.000003,0.377939\C,-0.381752,-0.697022,-1.05 6205\C,-0.38175,0.697024,-1.056205\H,-0.005496,-1.342978,-1.837983\H,- 0.005484,1.342978,-1.83798\C,-1.508461,-1.141797,-0.206701\C,-1.508458 ,1.141803,-0.206703\O,-1.93676,2.242343,0.015842\O,-1.936763,-2.242337 ,0.015846\C,0.933647,0.701507,1.460936\C,1.31073,1.365554,0.297979\C,2 .397514,0.77912,-0.579792\C,2.397513,-0.7791,-0.579815\C,1.310735,-1.3 6556,0.297948\C,0.933652,-0.701539,1.460921\H,0.427589,1.241196,2.2568 63\H,1.158037,2.440256,0.232057\H,2.324256,1.175146,-1.598144\H,2.3242 46,-1.175095,-1.598177\H,1.158052,-2.440262,0.232005\H,0.427598,-1.241 249,2.256838\H,3.357014,-1.142092,-0.188355\H,3.357013,1.142099,-0.188 314\\Version=EM64L-G09RevC.01\State=1-A\HF=-612.6833967\RMSD=2.453e-09 \RMSF=1.035e-05\Dipole=2.3268571,-0.0000055,-0.6104657\Polar=0.,0.,0., 0.,0.,0.\Quadrupole=-2.7509435,-3.4286368,6.1795803,0.0000079,0.518137 8,0.0000266\PG=C01 [X(C10H10O3)]\\@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 31 minutes 49.6 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 13:06:02 2013.