Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67747/Gau-24324.inp -scrdir=/home/scan-user-1/run/67747/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24325. 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 5-Dec-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3066083.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: C -1.50846 -1.1418 -0.2067 C -0.38175 -0.69702 -1.0562 C -0.38175 0.69702 -1.0562 C -1.50846 1.1418 -0.20671 H -0.00549 -1.34298 -1.83798 H -0.00549 1.34298 -1.83798 O -2.06936 0. 0.37794 O -1.93677 2.24234 0.01584 O -1.93676 -2.24234 0.01585 C 0.93365 0.70151 1.46094 C 0.93365 -0.70154 1.46092 C 1.31073 -1.36556 0.29795 C 2.39751 -0.7791 -0.57982 C 2.39752 0.77912 -0.57979 C 1.31074 1.36556 0.29798 H 0.4276 -1.24125 2.25684 H 0.4276 1.2412 2.25687 H 3.35701 -1.1421 -0.18837 H 2.32423 -1.17509 -1.59819 H 3.35702 1.14209 -0.18831 H 2.32426 1.17515 -1.59814 H 1.15805 2.44026 0.23206 H 1.15804 -2.44026 0.232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4795 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2017 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.8727 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.394 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0817 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.8401 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.2683 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.821 calculate D2E/DX2 analytically ! ! R10 R(2,19) 2.8008 calculate D2E/DX2 analytically ! ! R11 R(2,23) 2.6588 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.4795 calculate D2E/DX2 analytically ! ! R13 R(3,6) 1.0817 calculate D2E/DX2 analytically ! ! R14 R(3,10) 2.8401 calculate D2E/DX2 analytically ! ! R15 R(3,14) 2.821 calculate D2E/DX2 analytically ! ! R16 R(3,15) 2.2683 calculate D2E/DX2 analytically ! ! R17 R(3,21) 2.8009 calculate D2E/DX2 analytically ! ! R18 R(3,22) 2.6588 calculate D2E/DX2 analytically ! ! R19 R(4,7) 1.4 calculate D2E/DX2 analytically ! ! R20 R(4,8) 1.2017 calculate D2E/DX2 analytically ! ! R21 R(4,15) 2.8727 calculate D2E/DX2 analytically ! ! R22 R(5,12) 2.509 calculate D2E/DX2 analytically ! ! R23 R(5,13) 2.7704 calculate D2E/DX2 analytically ! ! R24 R(6,14) 2.7704 calculate D2E/DX2 analytically ! ! R25 R(6,15) 2.509 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.403 calculate D2E/DX2 analytically ! ! R27 R(10,15) 1.3913 calculate D2E/DX2 analytically ! ! R28 R(10,17) 1.0867 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.3913 calculate D2E/DX2 analytically ! ! R30 R(11,16) 1.0867 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.5151 calculate D2E/DX2 analytically ! ! R32 R(12,23) 1.0875 calculate D2E/DX2 analytically ! ! R33 R(13,14) 1.5582 calculate D2E/DX2 analytically ! ! R34 R(13,18) 1.098 calculate D2E/DX2 analytically ! ! R35 R(13,19) 1.0951 calculate D2E/DX2 analytically ! ! R36 R(14,15) 1.5151 calculate D2E/DX2 analytically ! ! R37 R(14,20) 1.098 calculate D2E/DX2 analytically ! ! R38 R(14,21) 1.0951 calculate D2E/DX2 analytically ! ! R39 R(15,22) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 107.4391 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 130.7724 calculate D2E/DX2 analytically ! ! A3 A(7,1,9) 121.7866 calculate D2E/DX2 analytically ! ! A4 A(7,1,12) 112.5403 calculate D2E/DX2 analytically ! ! A5 A(9,1,12) 104.2347 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 107.4951 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.0241 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 80.9876 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 130.1333 calculate D2E/DX2 analytically ! ! A10 A(1,2,19) 142.7071 calculate D2E/DX2 analytically ! ! A11 A(1,2,23) 88.0364 calculate D2E/DX2 analytically ! ! A12 A(3,2,5) 126.6684 calculate D2E/DX2 analytically ! ! A13 A(3,2,11) 90.0912 calculate D2E/DX2 analytically ! ! A14 A(3,2,12) 107.1415 calculate D2E/DX2 analytically ! ! A15 A(3,2,13) 91.6674 calculate D2E/DX2 analytically ! ! A16 A(3,2,19) 99.828 calculate D2E/DX2 analytically ! ! A17 A(3,2,23) 130.9686 calculate D2E/DX2 analytically ! ! A18 A(5,2,11) 118.5876 calculate D2E/DX2 analytically ! ! A19 A(5,2,19) 54.6997 calculate D2E/DX2 analytically ! ! A20 A(5,2,23) 75.9474 calculate D2E/DX2 analytically ! ! A21 A(11,2,13) 52.6981 calculate D2E/DX2 analytically ! ! A22 A(11,2,19) 73.9642 calculate D2E/DX2 analytically ! ! A23 A(11,2,23) 45.6796 calculate D2E/DX2 analytically ! ! A24 A(12,2,19) 49.0299 calculate D2E/DX2 analytically ! ! A25 A(13,2,23) 47.8205 calculate D2E/DX2 analytically ! ! A26 A(19,2,23) 54.7131 calculate D2E/DX2 analytically ! ! A27 A(2,3,4) 107.4952 calculate D2E/DX2 analytically ! ! A28 A(2,3,6) 126.6687 calculate D2E/DX2 analytically ! ! A29 A(2,3,10) 90.0903 calculate D2E/DX2 analytically ! ! A30 A(2,3,14) 91.6675 calculate D2E/DX2 analytically ! ! A31 A(2,3,15) 107.1409 calculate D2E/DX2 analytically ! ! A32 A(2,3,21) 99.8288 calculate D2E/DX2 analytically ! ! A33 A(2,3,22) 130.9677 calculate D2E/DX2 analytically ! ! A34 A(4,3,6) 120.024 calculate D2E/DX2 analytically ! ! A35 A(4,3,10) 80.9878 calculate D2E/DX2 analytically ! ! A36 A(4,3,14) 130.1327 calculate D2E/DX2 analytically ! ! A37 A(4,3,21) 142.7056 calculate D2E/DX2 analytically ! ! A38 A(4,3,22) 88.0359 calculate D2E/DX2 analytically ! ! A39 A(6,3,10) 118.5875 calculate D2E/DX2 analytically ! ! A40 A(6,3,21) 54.6993 calculate D2E/DX2 analytically ! ! A41 A(6,3,22) 75.9478 calculate D2E/DX2 analytically ! ! A42 A(10,3,14) 52.6977 calculate D2E/DX2 analytically ! ! A43 A(10,3,21) 73.9634 calculate D2E/DX2 analytically ! ! A44 A(10,3,22) 45.6792 calculate D2E/DX2 analytically ! ! A45 A(14,3,22) 47.82 calculate D2E/DX2 analytically ! ! A46 A(15,3,21) 49.0292 calculate D2E/DX2 analytically ! ! A47 A(21,3,22) 54.7122 calculate D2E/DX2 analytically ! ! A48 A(3,4,7) 107.439 calculate D2E/DX2 analytically ! ! A49 A(3,4,8) 130.7727 calculate D2E/DX2 analytically ! ! A50 A(7,4,8) 121.7865 calculate D2E/DX2 analytically ! ! A51 A(7,4,15) 112.5395 calculate D2E/DX2 analytically ! ! A52 A(8,4,15) 104.2351 calculate D2E/DX2 analytically ! ! A53 A(1,7,4) 109.283 calculate D2E/DX2 analytically ! ! A54 A(3,10,11) 89.9089 calculate D2E/DX2 analytically ! ! A55 A(3,10,17) 115.7375 calculate D2E/DX2 analytically ! ! A56 A(11,10,15) 118.5084 calculate D2E/DX2 analytically ! ! A57 A(11,10,17) 119.7787 calculate D2E/DX2 analytically ! ! A58 A(15,10,17) 120.0942 calculate D2E/DX2 analytically ! ! A59 A(2,11,10) 89.9095 calculate D2E/DX2 analytically ! ! A60 A(2,11,16) 115.7371 calculate D2E/DX2 analytically ! ! A61 A(10,11,12) 118.5084 calculate D2E/DX2 analytically ! ! A62 A(10,11,16) 119.7789 calculate D2E/DX2 analytically ! ! A63 A(12,11,16) 120.094 calculate D2E/DX2 analytically ! ! A64 A(1,12,5) 48.3124 calculate D2E/DX2 analytically ! ! A65 A(1,12,11) 81.007 calculate D2E/DX2 analytically ! ! A66 A(1,12,13) 124.8907 calculate D2E/DX2 analytically ! ! A67 A(1,12,23) 85.9017 calculate D2E/DX2 analytically ! ! A68 A(5,12,11) 124.4117 calculate D2E/DX2 analytically ! ! A69 A(5,12,23) 83.3166 calculate D2E/DX2 analytically ! ! A70 A(11,12,13) 119.6009 calculate D2E/DX2 analytically ! ! A71 A(11,12,23) 118.9663 calculate D2E/DX2 analytically ! ! A72 A(13,12,23) 116.6223 calculate D2E/DX2 analytically ! ! A73 A(2,13,14) 88.3332 calculate D2E/DX2 analytically ! ! A74 A(2,13,18) 158.5513 calculate D2E/DX2 analytically ! ! A75 A(5,13,14) 101.7444 calculate D2E/DX2 analytically ! ! A76 A(5,13,18) 148.4921 calculate D2E/DX2 analytically ! ! A77 A(5,13,19) 56.3615 calculate D2E/DX2 analytically ! ! A78 A(12,13,14) 112.7723 calculate D2E/DX2 analytically ! ! A79 A(12,13,18) 106.9961 calculate D2E/DX2 analytically ! ! A80 A(12,13,19) 110.5357 calculate D2E/DX2 analytically ! ! A81 A(14,13,18) 109.304 calculate D2E/DX2 analytically ! ! A82 A(14,13,19) 111.1998 calculate D2E/DX2 analytically ! ! A83 A(18,13,19) 105.6914 calculate D2E/DX2 analytically ! ! A84 A(3,14,13) 88.3318 calculate D2E/DX2 analytically ! ! A85 A(3,14,20) 158.5523 calculate D2E/DX2 analytically ! ! A86 A(6,14,13) 101.7425 calculate D2E/DX2 analytically ! ! A87 A(6,14,20) 148.4941 calculate D2E/DX2 analytically ! ! A88 A(6,14,21) 56.3623 calculate D2E/DX2 analytically ! ! A89 A(13,14,15) 112.7725 calculate D2E/DX2 analytically ! ! A90 A(13,14,20) 109.304 calculate D2E/DX2 analytically ! ! A91 A(13,14,21) 111.1997 calculate D2E/DX2 analytically ! ! A92 A(15,14,20) 106.9959 calculate D2E/DX2 analytically ! ! A93 A(15,14,21) 110.5357 calculate D2E/DX2 analytically ! ! A94 A(20,14,21) 105.6912 calculate D2E/DX2 analytically ! ! A95 A(4,15,6) 48.312 calculate D2E/DX2 analytically ! ! A96 A(4,15,10) 81.0073 calculate D2E/DX2 analytically ! ! A97 A(4,15,14) 124.8902 calculate D2E/DX2 analytically ! ! A98 A(4,15,22) 85.9018 calculate D2E/DX2 analytically ! ! A99 A(6,15,10) 124.4111 calculate D2E/DX2 analytically ! ! A100 A(6,15,22) 83.3174 calculate D2E/DX2 analytically ! ! A101 A(10,15,14) 119.6007 calculate D2E/DX2 analytically ! ! A102 A(10,15,22) 118.9665 calculate D2E/DX2 analytically ! ! A103 A(14,15,22) 116.6223 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -5.5485 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -160.4184 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,11) 81.6829 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) 102.2486 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,19) 129.6256 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,23) 127.0645 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) 174.9475 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,5) 20.0776 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,11) -97.8211 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,13) -77.2554 calculate D2E/DX2 analytically ! ! D11 D(9,1,2,19) -49.8784 calculate D2E/DX2 analytically ! ! D12 D(9,1,2,23) -52.4395 calculate D2E/DX2 analytically ! ! D13 D(2,1,7,4) 9.1693 calculate D2E/DX2 analytically ! ! D14 D(9,1,7,4) -171.2726 calculate D2E/DX2 analytically ! ! D15 D(12,1,7,4) 63.9486 calculate D2E/DX2 analytically ! ! D16 D(7,1,12,5) -124.7273 calculate D2E/DX2 analytically ! ! D17 D(7,1,12,11) 30.3832 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,13) -89.5728 calculate D2E/DX2 analytically ! ! D19 D(7,1,12,23) 150.5764 calculate D2E/DX2 analytically ! ! D20 D(9,1,12,5) 101.3507 calculate D2E/DX2 analytically ! ! D21 D(9,1,12,11) -103.5388 calculate D2E/DX2 analytically ! ! D22 D(9,1,12,13) 136.5052 calculate D2E/DX2 analytically ! ! D23 D(9,1,12,23) 16.6544 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,6) -152.7168 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,10) 80.5756 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,14) 133.258 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,15) 104.3211 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,21) 154.3098 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,22) 103.0676 calculate D2E/DX2 analytically ! ! D31 D(5,2,3,4) 152.7157 calculate D2E/DX2 analytically ! ! D32 D(5,2,3,6) -0.001 calculate D2E/DX2 analytically ! ! D33 D(5,2,3,10) -126.7087 calculate D2E/DX2 analytically ! ! D34 D(5,2,3,14) -74.0262 calculate D2E/DX2 analytically ! ! D35 D(5,2,3,15) -102.9631 calculate D2E/DX2 analytically ! ! D36 D(5,2,3,21) -52.9745 calculate D2E/DX2 analytically ! ! D37 D(5,2,3,22) -104.2167 calculate D2E/DX2 analytically ! ! D38 D(11,2,3,4) -80.5757 calculate D2E/DX2 analytically ! ! D39 D(11,2,3,6) 126.7075 calculate D2E/DX2 analytically ! ! D40 D(11,2,3,10) -0.0002 calculate D2E/DX2 analytically ! ! D41 D(11,2,3,14) 52.6823 calculate D2E/DX2 analytically ! ! D42 D(11,2,3,15) 23.7454 calculate D2E/DX2 analytically ! ! D43 D(11,2,3,21) 73.734 calculate D2E/DX2 analytically ! ! D44 D(11,2,3,22) 22.4919 calculate D2E/DX2 analytically ! ! D45 D(12,2,3,4) -104.3218 calculate D2E/DX2 analytically ! ! D46 D(12,2,3,6) 102.9614 calculate D2E/DX2 analytically ! ! D47 D(12,2,3,10) -23.7462 calculate D2E/DX2 analytically ! ! D48 D(12,2,3,14) 28.9362 calculate D2E/DX2 analytically ! ! D49 D(12,2,3,15) -0.0007 calculate D2E/DX2 analytically ! ! D50 D(12,2,3,21) 49.9879 calculate D2E/DX2 analytically ! ! D51 D(12,2,3,22) -1.2542 calculate D2E/DX2 analytically ! ! D52 D(13,2,3,4) -133.2587 calculate D2E/DX2 analytically ! ! D53 D(13,2,3,6) 74.0246 calculate D2E/DX2 analytically ! ! D54 D(13,2,3,10) -52.6831 calculate D2E/DX2 analytically ! ! D55 D(13,2,3,14) -0.0006 calculate D2E/DX2 analytically ! ! D56 D(13,2,3,15) -28.9375 calculate D2E/DX2 analytically ! ! D57 D(13,2,3,21) 21.0511 calculate D2E/DX2 analytically ! ! D58 D(13,2,3,22) -30.1911 calculate D2E/DX2 analytically ! ! D59 D(19,2,3,4) -154.311 calculate D2E/DX2 analytically ! ! D60 D(19,2,3,6) 52.9723 calculate D2E/DX2 analytically ! ! D61 D(19,2,3,10) -73.7354 calculate D2E/DX2 analytically ! ! D62 D(19,2,3,14) -21.0529 calculate D2E/DX2 analytically ! ! D63 D(19,2,3,15) -49.9898 calculate D2E/DX2 analytically ! ! D64 D(19,2,3,21) -0.0012 calculate D2E/DX2 analytically ! ! D65 D(19,2,3,22) -51.2434 calculate D2E/DX2 analytically ! ! D66 D(23,2,3,4) -103.0688 calculate D2E/DX2 analytically ! ! D67 D(23,2,3,6) 104.2145 calculate D2E/DX2 analytically ! ! D68 D(23,2,3,10) -22.4932 calculate D2E/DX2 analytically ! ! D69 D(23,2,3,14) 30.1892 calculate D2E/DX2 analytically ! ! D70 D(23,2,3,15) 1.2523 calculate D2E/DX2 analytically ! ! D71 D(23,2,3,21) 51.241 calculate D2E/DX2 analytically ! ! D72 D(23,2,3,22) -0.0012 calculate D2E/DX2 analytically ! ! D73 D(1,2,11,10) -107.7055 calculate D2E/DX2 analytically ! ! D74 D(1,2,11,16) 15.702 calculate D2E/DX2 analytically ! ! D75 D(3,2,11,10) 0.0003 calculate D2E/DX2 analytically ! ! D76 D(3,2,11,16) 123.4078 calculate D2E/DX2 analytically ! ! D77 D(5,2,11,10) 132.9193 calculate D2E/DX2 analytically ! ! D78 D(5,2,11,16) -103.6732 calculate D2E/DX2 analytically ! ! D79 D(13,2,11,10) 92.0272 calculate D2E/DX2 analytically ! ! D80 D(13,2,11,16) -144.5654 calculate D2E/DX2 analytically ! ! D81 D(19,2,11,10) 100.2037 calculate D2E/DX2 analytically ! ! D82 D(19,2,11,16) -136.3888 calculate D2E/DX2 analytically ! ! D83 D(23,2,11,10) 156.1869 calculate D2E/DX2 analytically ! ! D84 D(23,2,11,16) -80.4057 calculate D2E/DX2 analytically ! ! D85 D(1,2,13,14) -114.7018 calculate D2E/DX2 analytically ! ! D86 D(1,2,13,18) 31.4341 calculate D2E/DX2 analytically ! ! D87 D(3,2,13,14) 0.0012 calculate D2E/DX2 analytically ! ! D88 D(3,2,13,18) 146.137 calculate D2E/DX2 analytically ! ! D89 D(11,2,13,14) -88.8428 calculate D2E/DX2 analytically ! ! D90 D(11,2,13,18) 57.2931 calculate D2E/DX2 analytically ! ! D91 D(23,2,13,14) -149.1761 calculate D2E/DX2 analytically ! ! D92 D(23,2,13,18) -3.0402 calculate D2E/DX2 analytically ! ! D93 D(2,3,4,7) 5.5485 calculate D2E/DX2 analytically ! ! D94 D(2,3,4,8) -174.9472 calculate D2E/DX2 analytically ! ! D95 D(6,3,4,7) 160.4195 calculate D2E/DX2 analytically ! ! D96 D(6,3,4,8) -20.0762 calculate D2E/DX2 analytically ! ! D97 D(10,3,4,7) -81.6819 calculate D2E/DX2 analytically ! ! D98 D(10,3,4,8) 97.8223 calculate D2E/DX2 analytically ! ! D99 D(14,3,4,7) -102.2483 calculate D2E/DX2 analytically ! ! D100 D(14,3,4,8) 77.2559 calculate D2E/DX2 analytically ! ! D101 D(21,3,4,7) -129.6253 calculate D2E/DX2 analytically ! ! D102 D(21,3,4,8) 49.8789 calculate D2E/DX2 analytically ! ! D103 D(22,3,4,7) -127.0633 calculate D2E/DX2 analytically ! ! D104 D(22,3,4,8) 52.441 calculate D2E/DX2 analytically ! ! D105 D(2,3,10,11) 0.0003 calculate D2E/DX2 analytically ! ! D106 D(2,3,10,17) -123.4068 calculate D2E/DX2 analytically ! ! D107 D(4,3,10,11) 107.7064 calculate D2E/DX2 analytically ! ! D108 D(4,3,10,17) -15.7007 calculate D2E/DX2 analytically ! ! D109 D(6,3,10,11) -132.9184 calculate D2E/DX2 analytically ! ! D110 D(6,3,10,17) 103.6745 calculate D2E/DX2 analytically ! ! D111 D(14,3,10,11) -92.0273 calculate D2E/DX2 analytically ! ! D112 D(14,3,10,17) 144.5656 calculate D2E/DX2 analytically ! ! D113 D(21,3,10,11) -100.2043 calculate D2E/DX2 analytically ! ! D114 D(21,3,10,17) 136.3886 calculate D2E/DX2 analytically ! ! D115 D(22,3,10,11) -156.1868 calculate D2E/DX2 analytically ! ! D116 D(22,3,10,17) 80.4061 calculate D2E/DX2 analytically ! ! D117 D(2,3,14,13) 0.0012 calculate D2E/DX2 analytically ! ! D118 D(2,3,14,20) -146.1322 calculate D2E/DX2 analytically ! ! D119 D(4,3,14,13) 114.7041 calculate D2E/DX2 analytically ! ! D120 D(4,3,14,20) -31.4292 calculate D2E/DX2 analytically ! ! D121 D(10,3,14,13) 88.8439 calculate D2E/DX2 analytically ! ! D122 D(10,3,14,20) -57.2894 calculate D2E/DX2 analytically ! ! D123 D(22,3,14,13) 149.1771 calculate D2E/DX2 analytically ! ! D124 D(22,3,14,20) 3.0438 calculate D2E/DX2 analytically ! ! D125 D(3,4,7,1) -9.1693 calculate D2E/DX2 analytically ! ! D126 D(8,4,7,1) 171.2724 calculate D2E/DX2 analytically ! ! D127 D(15,4,7,1) -63.9492 calculate D2E/DX2 analytically ! ! D128 D(7,4,15,6) 124.7278 calculate D2E/DX2 analytically ! ! D129 D(7,4,15,10) -30.3814 calculate D2E/DX2 analytically ! ! D130 D(7,4,15,14) 89.5745 calculate D2E/DX2 analytically ! ! D131 D(7,4,15,22) -150.5749 calculate D2E/DX2 analytically ! ! D132 D(8,4,15,6) -101.3506 calculate D2E/DX2 analytically ! ! D133 D(8,4,15,10) 103.5401 calculate D2E/DX2 analytically ! ! D134 D(8,4,15,14) -136.504 calculate D2E/DX2 analytically ! ! D135 D(8,4,15,22) -16.6534 calculate D2E/DX2 analytically ! ! D136 D(2,5,12,13) -115.4474 calculate D2E/DX2 analytically ! ! D137 D(3,6,14,15) -55.6326 calculate D2E/DX2 analytically ! ! D138 D(3,10,11,2) -0.0002 calculate D2E/DX2 analytically ! ! D139 D(3,10,11,12) 45.5553 calculate D2E/DX2 analytically ! ! D140 D(3,10,11,16) -119.9609 calculate D2E/DX2 analytically ! ! D141 D(15,10,11,2) -45.5558 calculate D2E/DX2 analytically ! ! D142 D(15,10,11,12) -0.0004 calculate D2E/DX2 analytically ! ! D143 D(15,10,11,16) -165.5165 calculate D2E/DX2 analytically ! ! D144 D(17,10,11,2) 119.9606 calculate D2E/DX2 analytically ! ! D145 D(17,10,11,12) 165.516 calculate D2E/DX2 analytically ! ! D146 D(17,10,11,16) -0.0002 calculate D2E/DX2 analytically ! ! D147 D(11,10,15,4) 89.7831 calculate D2E/DX2 analytically ! ! D148 D(11,10,15,6) 67.3886 calculate D2E/DX2 analytically ! ! D149 D(11,10,15,14) -35.397 calculate D2E/DX2 analytically ! ! D150 D(11,10,15,22) 169.9776 calculate D2E/DX2 analytically ! ! D151 D(17,10,15,4) -75.6862 calculate D2E/DX2 analytically ! ! D152 D(17,10,15,6) -98.0807 calculate D2E/DX2 analytically ! ! D153 D(17,10,15,14) 159.1337 calculate D2E/DX2 analytically ! ! D154 D(17,10,15,22) 4.5083 calculate D2E/DX2 analytically ! ! D155 D(10,11,12,1) -89.7833 calculate D2E/DX2 analytically ! ! D156 D(10,11,12,5) -67.3897 calculate D2E/DX2 analytically ! ! D157 D(10,11,12,13) 35.3972 calculate D2E/DX2 analytically ! ! D158 D(10,11,12,23) -169.9777 calculate D2E/DX2 analytically ! ! D159 D(16,11,12,1) 75.6858 calculate D2E/DX2 analytically ! ! D160 D(16,11,12,5) 98.0795 calculate D2E/DX2 analytically ! ! D161 D(16,11,12,13) -159.1337 calculate D2E/DX2 analytically ! ! D162 D(16,11,12,23) -4.5086 calculate D2E/DX2 analytically ! ! D163 D(1,12,13,14) 66.6888 calculate D2E/DX2 analytically ! ! D164 D(1,12,13,18) -173.0984 calculate D2E/DX2 analytically ! ! D165 D(1,12,13,19) -58.4849 calculate D2E/DX2 analytically ! ! D166 D(11,12,13,14) -33.5063 calculate D2E/DX2 analytically ! ! D167 D(11,12,13,18) 86.7066 calculate D2E/DX2 analytically ! ! D168 D(11,12,13,19) -158.6799 calculate D2E/DX2 analytically ! ! D169 D(23,12,13,14) 171.2902 calculate D2E/DX2 analytically ! ! D170 D(23,12,13,18) -68.497 calculate D2E/DX2 analytically ! ! D171 D(23,12,13,19) 46.1165 calculate D2E/DX2 analytically ! ! D172 D(2,13,14,3) -0.0006 calculate D2E/DX2 analytically ! ! D173 D(2,13,14,6) -17.9099 calculate D2E/DX2 analytically ! ! D174 D(2,13,14,15) 48.6531 calculate D2E/DX2 analytically ! ! D175 D(2,13,14,20) 167.5309 calculate D2E/DX2 analytically ! ! D176 D(2,13,14,21) -76.1592 calculate D2E/DX2 analytically ! ! D177 D(5,13,14,3) 17.9085 calculate D2E/DX2 analytically ! ! D178 D(5,13,14,6) -0.0008 calculate D2E/DX2 analytically ! ! D179 D(5,13,14,15) 66.5621 calculate D2E/DX2 analytically ! ! D180 D(5,13,14,20) -174.56 calculate D2E/DX2 analytically ! ! D181 D(5,13,14,21) -58.2501 calculate D2E/DX2 analytically ! ! D182 D(12,13,14,3) -48.6545 calculate D2E/DX2 analytically ! ! D183 D(12,13,14,6) -66.5638 calculate D2E/DX2 analytically ! ! D184 D(12,13,14,15) -0.0008 calculate D2E/DX2 analytically ! ! D185 D(12,13,14,20) 118.877 calculate D2E/DX2 analytically ! ! D186 D(12,13,14,21) -124.8131 calculate D2E/DX2 analytically ! ! D187 D(18,13,14,3) -167.5324 calculate D2E/DX2 analytically ! ! D188 D(18,13,14,6) 174.5583 calculate D2E/DX2 analytically ! ! D189 D(18,13,14,15) -118.8787 calculate D2E/DX2 analytically ! ! D190 D(18,13,14,20) -0.0009 calculate D2E/DX2 analytically ! ! D191 D(18,13,14,21) 116.309 calculate D2E/DX2 analytically ! ! D192 D(19,13,14,3) 76.1576 calculate D2E/DX2 analytically ! ! D193 D(19,13,14,6) 58.2482 calculate D2E/DX2 analytically ! ! D194 D(19,13,14,15) 124.8112 calculate D2E/DX2 analytically ! ! D195 D(19,13,14,20) -116.3109 calculate D2E/DX2 analytically ! ! D196 D(19,13,14,21) -0.0011 calculate D2E/DX2 analytically ! ! D197 D(13,14,15,4) -66.6876 calculate D2E/DX2 analytically ! ! D198 D(13,14,15,10) 33.5074 calculate D2E/DX2 analytically ! ! D199 D(13,14,15,22) -171.2887 calculate D2E/DX2 analytically ! ! D200 D(20,14,15,4) 173.0996 calculate D2E/DX2 analytically ! ! D201 D(20,14,15,10) -86.7054 calculate D2E/DX2 analytically ! ! D202 D(20,14,15,22) 68.4985 calculate D2E/DX2 analytically ! ! D203 D(21,14,15,4) 58.4863 calculate D2E/DX2 analytically ! ! D204 D(21,14,15,10) 158.6813 calculate D2E/DX2 analytically ! ! D205 D(21,14,15,22) -46.1148 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 6 0 -1.508460 -1.141798 -0.206698 2 6 0 -0.381751 -0.697022 -1.056201 3 6 0 -0.381753 0.697024 -1.056204 4 6 0 -1.508462 1.141803 -0.206705 5 1 0 -0.005493 -1.342976 -1.837980 6 1 0 -0.005485 1.342981 -1.837975 7 8 0 -2.069360 0.000002 0.377937 8 8 0 -1.936768 2.242342 0.015837 9 8 0 -1.936758 -2.242339 0.015851 10 6 0 0.933654 0.701509 1.460938 11 6 0 0.933654 -0.701537 1.460921 12 6 0 1.310731 -1.365557 0.297945 13 6 0 2.397507 -0.779103 -0.579822 14 6 0 2.397517 0.779118 -0.579791 15 6 0 1.310738 1.365556 0.297982 16 1 0 0.427601 -1.241247 2.256837 17 1 0 0.427598 1.241198 2.256867 18 1 0 3.357009 -1.142101 -0.188370 19 1 0 2.324230 -1.175093 -1.598186 20 1 0 3.357018 1.142088 -0.188310 21 1 0 2.324264 1.175149 -1.598141 22 1 0 1.158047 2.440259 0.232059 23 1 0 1.158039 -2.440258 0.232003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479511 0.000000 3 C 2.317843 1.394046 0.000000 4 C 2.283601 2.317844 1.479510 0.000000 5 H 2.227210 1.081668 2.216832 3.330781 0.000000 6 H 3.330784 2.216835 1.081667 2.227208 2.685957 7 O 1.400041 2.321771 2.321770 1.400044 3.312616 8 O 3.418388 3.493881 2.440359 1.201731 4.474479 9 O 1.201731 2.440358 3.493880 3.418389 2.824062 10 C 3.484639 3.165781 2.840127 2.989786 3.993091 11 C 2.989766 2.840108 3.165784 3.484653 3.489440 12 C 2.872729 2.268291 2.992067 3.806491 2.509010 13 C 3.940476 2.820984 3.182794 4.368717 2.770437 14 C 4.368727 3.182811 2.821002 3.940483 3.443948 15 C 3.806495 2.992083 2.268321 2.872745 3.692011 16 H 3.134841 3.453614 3.922778 3.936535 4.118913 17 H 3.936514 3.922775 3.453638 3.134868 4.861409 18 H 4.865504 3.863878 4.256038 5.374882 3.750731 19 H 4.077605 2.800827 3.334803 4.689750 2.348041 20 H 5.374881 4.256049 3.863901 4.865515 4.494823 21 H 4.689790 3.334852 2.800862 4.077621 3.438931 22 H 4.487081 3.724664 2.658848 2.998128 4.466739 23 H 2.998112 2.658814 3.724644 4.487076 2.615849 6 7 8 9 10 6 H 0.000000 7 O 3.312618 0.000000 8 O 2.824061 2.275255 0.000000 9 O 4.474484 2.275254 4.484681 0.000000 10 C 3.489455 3.268501 3.563959 4.358186 0.000000 11 C 3.993088 3.268502 4.358212 3.563925 1.403046 12 C 3.691985 3.646391 4.862383 3.375575 2.401562 13 C 3.443916 4.634351 5.316943 4.613214 2.915438 14 C 2.770449 4.634356 4.613223 5.316948 2.512666 15 C 2.509037 3.646395 3.375597 4.862380 1.391265 16 H 4.861408 3.362407 4.769456 3.407990 2.159594 17 H 4.118938 3.362402 3.408039 4.769419 1.086674 18 H 4.494796 5.574099 6.286512 5.410748 3.462913 19 H 3.438861 4.958784 5.695616 4.679759 3.848841 20 H 3.750757 5.574099 5.410768 6.286501 2.964257 21 H 2.348067 4.958809 4.679767 5.695656 3.393537 22 H 2.615887 4.048739 3.108666 5.617053 2.140969 23 H 4.466710 4.048737 5.617054 3.108643 3.381025 11 12 13 14 15 11 C 0.000000 12 C 1.391267 0.000000 13 C 2.512671 1.515086 0.000000 14 C 2.915431 2.559522 1.558221 0.000000 15 C 2.401561 2.731113 2.559525 1.515085 0.000000 16 H 1.086673 2.152354 3.484357 4.001113 3.378234 17 H 2.159593 3.378235 4.001120 3.484355 2.152355 18 H 2.964272 2.115110 1.098019 2.182869 3.272936 19 H 3.393537 2.158418 1.095099 2.204867 3.328290 20 H 3.462890 3.272922 2.182869 1.098019 2.115107 21 H 3.848845 3.328300 2.204867 1.095100 2.158419 22 H 3.381026 3.809447 3.543967 2.225933 1.087496 23 H 2.140967 1.087495 2.225933 3.543966 3.809448 16 17 18 19 20 16 H 0.000000 17 H 2.482445 0.000000 18 H 3.817106 4.498972 0.000000 19 H 4.296834 4.929210 1.747942 0.000000 20 H 4.498946 3.817095 2.284189 2.902366 0.000000 21 H 4.929214 4.296835 2.902355 2.350242 1.747941 22 H 4.264594 2.463970 4.224393 4.216699 2.587940 23 H 2.463964 4.264591 2.587932 2.512018 4.224379 21 22 23 21 H 0.000000 22 H 2.512011 0.000000 23 H 4.216714 4.880517 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 -1.508460 -1.141798 -0.206698 2 6 0 -0.381751 -0.697022 -1.056201 3 6 0 -0.381753 0.697024 -1.056204 4 6 0 -1.508462 1.141803 -0.206705 5 1 0 -0.005492 -1.342976 -1.837980 6 1 0 -0.005485 1.342981 -1.837975 7 8 0 -2.069360 0.000001 0.377937 8 8 0 -1.936769 2.242341 0.015837 9 8 0 -1.936757 -2.242340 0.015851 10 6 0 0.933654 0.701509 1.460938 11 6 0 0.933654 -0.701537 1.460921 12 6 0 1.310732 -1.365557 0.297945 13 6 0 2.397507 -0.779102 -0.579822 14 6 0 2.397517 0.779119 -0.579791 15 6 0 1.310738 1.365556 0.297982 16 1 0 0.427602 -1.241247 2.256837 17 1 0 0.427598 1.241198 2.256867 18 1 0 3.357009 -1.142100 -0.188370 19 1 0 2.324230 -1.175092 -1.598186 20 1 0 3.357018 1.142089 -0.188310 21 1 0 2.324264 1.175150 -1.598141 22 1 0 1.158046 2.440259 0.232059 23 1 0 1.158040 -2.440258 0.232003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240719 0.8477951 0.6467476 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 813.3787912440 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) = -612.683396699 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= 2.31D-01 1.81D-01. 66 vectors produced by pass 2 Test12= 1.10D-10 1.39D-07 XBig12= 2.55D-03 9.14D-03. 66 vectors produced by pass 3 Test12= 1.10D-10 1.39D-07 XBig12= 2.67D-05 7.25D-04. 44 vectors produced by pass 4 Test12= 1.10D-10 1.39D-07 XBig12= 1.01D-07 4.25D-05. 8 vectors produced by pass 5 Test12= 1.10D-10 1.39D-07 XBig12= 1.81D-10 1.63D-06. Inverted reduced A of dimension 316 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 -- 1.14959 1.15946 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 -- 1.92883 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 -- 2.37561 2.38758 2.41451 2.42268 2.46730 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 2.92080 Alpha virt. eigenvalues -- 2.99341 3.03258 3.08485 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03896 4.09585 4.10943 4.17763 4.30251 Alpha virt. eigenvalues -- 4.34178 4.40755 4.41733 4.50921 4.54863 Alpha virt. eigenvalues -- 4.55471 4.74086 4.93957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305788 0.325392 -0.030439 -0.025532 -0.026616 0.003712 2 C 0.325392 5.397129 0.368435 -0.030439 0.356131 -0.030383 3 C -0.030439 0.368435 5.397121 0.325395 -0.030383 0.356131 4 C -0.025532 -0.030439 0.325395 4.305787 0.003712 -0.026617 5 H -0.026616 0.356131 -0.030383 0.003712 0.527673 -0.002602 6 H 0.003712 -0.030383 0.356131 -0.026617 -0.002602 0.527674 7 O 0.215518 -0.099409 -0.099408 0.215516 0.002655 0.002655 8 O 0.000059 0.003663 -0.074188 0.610145 -0.000034 0.000417 9 O 0.610144 -0.074189 0.003663 0.000059 0.000418 -0.000034 10 C -0.000914 -0.030025 -0.003744 -0.002575 0.000617 0.000293 11 C -0.002575 -0.003746 -0.030026 -0.000914 0.000293 0.000617 12 C -0.005503 0.100707 -0.018695 0.000234 -0.009880 0.000943 13 C 0.000742 -0.012749 -0.010359 0.000133 -0.003138 -0.000388 14 C 0.000133 -0.010358 -0.012748 0.000742 -0.000388 -0.003138 15 C 0.000234 -0.018693 0.100704 -0.005502 0.000943 -0.009879 16 H 0.001553 0.000664 -0.000076 -0.000066 -0.000073 0.000007 17 H -0.000066 -0.000076 0.000664 0.001553 0.000007 -0.000073 18 H -0.000028 0.002101 0.000187 0.000002 0.000061 0.000014 19 H 0.000255 -0.005206 0.001200 -0.000019 0.004555 -0.000242 20 H 0.000002 0.000187 0.002101 -0.000028 0.000014 0.000061 21 H -0.000019 0.001200 -0.005205 0.000255 -0.000242 0.004554 22 H -0.000021 0.001416 -0.013643 -0.000207 -0.000042 -0.000242 23 H -0.000207 -0.013644 0.001416 -0.000021 -0.000242 -0.000042 7 8 9 10 11 12 1 C 0.215518 0.000059 0.610144 -0.000914 -0.002575 -0.005503 2 C -0.099409 0.003663 -0.074189 -0.030025 -0.003746 0.100707 3 C -0.099408 -0.074188 0.003663 -0.003744 -0.030026 -0.018695 4 C 0.215516 0.610145 0.000059 -0.002575 -0.000914 0.000234 5 H 0.002655 -0.000034 0.000418 0.000617 0.000293 -0.009880 6 H 0.002655 0.000417 -0.000034 0.000293 0.000617 0.000943 7 O 8.360725 -0.065074 -0.065074 0.003596 0.003596 -0.002031 8 O -0.065074 7.984618 -0.000027 -0.002278 0.000144 0.000023 9 O -0.065074 -0.000027 7.984620 0.000144 -0.002278 -0.002597 10 C 0.003596 -0.002278 0.000144 4.896008 0.512312 -0.042803 11 C 0.003596 0.000144 -0.002278 0.512312 4.896011 0.546416 12 C -0.002031 0.000023 -0.002597 -0.042803 0.546416 4.989208 13 C -0.000007 0.000000 0.000089 -0.028368 -0.031220 0.372816 14 C -0.000007 0.000089 0.000000 -0.031220 -0.028368 -0.031955 15 C -0.002031 -0.002597 0.000023 0.546417 -0.042803 -0.021650 16 H -0.000306 0.000002 0.000300 -0.045388 0.372198 -0.047015 17 H -0.000306 0.000300 0.000002 0.372198 -0.045388 0.005500 18 H 0.000000 0.000000 -0.000001 0.001668 -0.005806 -0.035597 19 H 0.000000 0.000000 0.000004 0.000743 0.003594 -0.033833 20 H 0.000000 -0.000001 0.000000 -0.005806 0.001668 0.001682 21 H 0.000000 0.000004 0.000000 0.003594 0.000743 0.001400 22 H 0.000070 0.002777 0.000000 -0.038226 0.006672 0.000227 23 H 0.000070 0.000000 0.002777 0.006672 -0.038226 0.364727 13 14 15 16 17 18 1 C 0.000742 0.000133 0.000234 0.001553 -0.000066 -0.000028 2 C -0.012749 -0.010358 -0.018693 0.000664 -0.000076 0.002101 3 C -0.010359 -0.012748 0.100704 -0.000076 0.000664 0.000187 4 C 0.000133 0.000742 -0.005502 -0.000066 0.001553 0.000002 5 H -0.003138 -0.000388 0.000943 -0.000073 0.000007 0.000061 6 H -0.000388 -0.003138 -0.009879 0.000007 -0.000073 0.000014 7 O -0.000007 -0.000007 -0.002031 -0.000306 -0.000306 0.000000 8 O 0.000000 0.000089 -0.002597 0.000002 0.000300 0.000000 9 O 0.000089 0.000000 0.000023 0.000300 0.000002 -0.000001 10 C -0.028368 -0.031220 0.546417 -0.045388 0.372198 0.001668 11 C -0.031220 -0.028368 -0.042803 0.372198 -0.045388 -0.005806 12 C 0.372816 -0.031955 -0.021650 -0.047015 0.005500 -0.035597 13 C 5.061494 0.327561 -0.031955 0.005056 -0.000087 0.375138 14 C 0.327561 5.061494 0.372817 -0.000087 0.005056 -0.032129 15 C -0.031955 0.372817 4.989204 0.005500 -0.047015 0.001682 16 H 0.005056 -0.000087 0.005500 0.557637 -0.006170 -0.000088 17 H -0.000087 0.005056 -0.047015 -0.006170 0.557638 -0.000002 18 H 0.375138 -0.032129 0.001682 -0.000088 -0.000002 0.570713 19 H 0.364450 -0.029471 0.001400 -0.000151 0.000012 -0.037924 20 H -0.032129 0.375138 -0.035597 -0.000002 -0.000088 -0.011444 21 H -0.029471 0.364451 -0.033832 0.000012 -0.000151 0.004233 22 H 0.004711 -0.045640 0.364727 -0.000121 -0.006574 -0.000094 23 H -0.045639 0.004711 0.000227 -0.006575 -0.000121 -0.000719 19 20 21 22 23 1 C 0.000255 0.000002 -0.000019 -0.000021 -0.000207 2 C -0.005206 0.000187 0.001200 0.001416 -0.013644 3 C 0.001200 0.002101 -0.005205 -0.013643 0.001416 4 C -0.000019 -0.000028 0.000255 -0.000207 -0.000021 5 H 0.004555 0.000014 -0.000242 -0.000042 -0.000242 6 H -0.000242 0.000061 0.004554 -0.000242 -0.000042 7 O 0.000000 0.000000 0.000000 0.000070 0.000070 8 O 0.000000 -0.000001 0.000004 0.002777 0.000000 9 O 0.000004 0.000000 0.000000 0.000000 0.002777 10 C 0.000743 -0.005806 0.003594 -0.038226 0.006672 11 C 0.003594 0.001668 0.000743 0.006672 -0.038226 12 C -0.033833 0.001682 0.001400 0.000227 0.364727 13 C 0.364450 -0.032129 -0.029471 0.004711 -0.045639 14 C -0.029471 0.375138 0.364451 -0.045640 0.004711 15 C 0.001400 -0.035597 -0.033832 0.364727 0.000227 16 H -0.000151 -0.000002 0.000012 -0.000121 -0.006575 17 H 0.000012 -0.000088 -0.000151 -0.006574 -0.000121 18 H -0.037924 -0.011444 0.004233 -0.000094 -0.000719 19 H 0.587028 0.004233 -0.009551 -0.000143 -0.001300 20 H 0.004233 0.570713 -0.037924 -0.000719 -0.000094 21 H -0.009551 -0.037924 0.587027 -0.001300 -0.000143 22 H -0.000143 -0.000719 -0.001300 0.559472 -0.000004 23 H -0.001300 -0.000094 -0.000143 -0.000004 0.559472 Mulliken atomic charges: 1 1 C 0.628387 2 C -0.228107 3 C -0.228103 4 C 0.628385 5 H 0.176564 6 H 0.176562 7 O -0.470748 8 O -0.458041 9 O -0.458041 10 C -0.112916 11 C -0.112916 12 C -0.132325 13 C -0.286681 14 C -0.286683 15 C -0.132324 16 H 0.163189 17 H 0.163188 18 H 0.168034 19 H 0.150366 20 H 0.168034 21 H 0.150366 22 H 0.166905 23 H 0.166905 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.628387 2 C -0.051543 3 C -0.051541 4 C 0.628385 7 O -0.470748 8 O -0.458041 9 O -0.458041 10 C 0.050272 11 C 0.050273 12 C 0.034580 13 C 0.031719 14 C 0.031717 15 C 0.034581 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.389589 2 C -0.567948 3 C -0.567947 4 C -0.389596 5 H 0.522822 6 H 0.522820 7 O -0.173387 8 O 0.420360 9 O 0.420351 10 C -0.451723 11 C -0.451723 12 C -0.520994 13 C -0.989627 14 C -0.989634 15 C -0.520993 16 H 0.499566 17 H 0.499566 18 H 0.630803 19 H 0.428204 20 H 0.630801 21 H 0.428212 22 H 0.504830 23 H 0.504828 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.389589 2 C -0.045126 3 C -0.045127 4 C -0.389596 5 H 0.000000 6 H 0.000000 7 O -0.173387 8 O 0.420360 9 O 0.420351 10 C 0.047843 11 C 0.047843 12 C -0.016166 13 C 0.069380 14 C 0.069378 15 C -0.016163 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): = 1919.8364 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= -82.0844 ZZ= -69.1610 XY= 0.0001 XZ= 0.6969 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7001 YY= -4.6116 ZZ= 8.3118 XY= 0.0001 XZ= 0.6969 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7891 YYY= 0.0000 ZZZ= 1.7474 XYY= 27.6207 XXY= -0.0001 XXZ= -9.5743 XZZ= -7.9236 YZZ= 0.0000 YYZ= -1.0016 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.6375 YYYY= -846.9284 ZZZZ= -371.7316 XXXY= 0.0004 XXXZ= 3.5632 YYYX= 0.0004 YYYZ= 0.0003 ZZZX= -14.3716 ZZZY= -0.0001 XXYY= -393.4551 XXZZ= -282.7768 YYZZ= -183.2066 XXYZ= 0.0003 YYXZ= -1.2281 ZZXY= 0.0001 N-N= 8.133787912440D+02 E-N=-3.054128634260D+03 KE= 6.071003152314D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 182.093 -0.001 232.683 16.761 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 6 0.000005066 -0.000009585 0.000002835 2 6 -0.000003008 0.000046303 0.000016605 3 6 -0.000003220 -0.000045651 0.000017276 4 6 0.000005332 0.000008890 0.000002961 5 1 -0.000008599 -0.000004555 0.000006503 6 1 -0.000008363 0.000004439 0.000006192 7 8 0.000003419 0.000000099 -0.000006037 8 8 0.000000926 0.000004445 0.000009667 9 8 0.000000769 -0.000004214 0.000009657 10 6 0.000009643 0.000011315 0.000000753 11 6 0.000010593 -0.000011563 -0.000000056 12 6 0.000000922 0.000001259 -0.000004369 13 6 -0.000006621 0.000003120 0.000000786 14 6 -0.000006324 -0.000002723 -0.000000186 15 6 0.000001370 -0.000000907 -0.000004977 16 1 0.000010316 0.000000223 -0.000000965 17 1 0.000010488 -0.000000195 -0.000001253 18 1 -0.000002827 -0.000001472 -0.000009795 19 1 -0.000006512 -0.000005535 -0.000015586 20 1 -0.000002829 0.000001427 -0.000009677 21 1 -0.000006803 0.000005437 -0.000015503 22 1 -0.000001982 -0.000004816 -0.000002358 23 1 -0.000001754 0.000004258 -0.000002474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046303 RMS 0.000010315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018179 RMS 0.000002017 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: R8 R16 R11 R18 R4 1 0.31410 0.31318 0.23047 0.22940 0.17639 R21 R25 R22 R9 R15 1 0.17552 0.16069 0.15955 0.14336 0.14296 RFO step: Lambda0=1.187353020D-10 Lambda=-2.97929359D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009037 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 2.79587 -0.00001 0.00000 -0.00002 -0.00002 2.79585 R2 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R3 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R4 5.42867 0.00000 0.00000 0.00036 0.00036 5.42903 R5 2.63437 -0.00002 0.00000 -0.00013 -0.00013 2.63424 R6 2.04406 0.00000 0.00000 0.00000 0.00000 2.04405 R7 5.36703 0.00000 0.00000 0.00015 0.00015 5.36718 R8 4.28645 0.00000 0.00000 0.00009 0.00009 4.28654 R9 5.33089 0.00000 0.00000 -0.00017 -0.00017 5.33072 R10 5.29280 0.00000 0.00000 -0.00022 -0.00022 5.29258 R11 5.02443 0.00000 0.00000 -0.00002 -0.00002 5.02441 R12 2.79587 -0.00001 0.00000 -0.00002 -0.00002 2.79585 R13 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R14 5.36706 0.00000 0.00000 0.00012 0.00012 5.36718 R15 5.33092 0.00000 0.00000 -0.00021 -0.00021 5.33072 R16 4.28651 0.00000 0.00000 0.00003 0.00003 4.28654 R17 5.29286 0.00000 0.00000 -0.00029 -0.00029 5.29257 R18 5.02449 0.00000 0.00000 -0.00008 -0.00008 5.02441 R19 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R20 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R21 5.42870 0.00000 0.00000 0.00033 0.00033 5.42903 R22 4.74134 0.00000 0.00000 -0.00028 -0.00028 4.74107 R23 5.23537 0.00000 0.00000 -0.00054 -0.00054 5.23483 R24 5.23539 0.00000 0.00000 -0.00056 -0.00056 5.23483 R25 4.74139 0.00000 0.00000 -0.00033 -0.00033 4.74107 R26 2.65137 0.00001 0.00000 0.00005 0.00005 2.65142 R27 2.62911 0.00000 0.00000 -0.00003 -0.00003 2.62908 R28 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R29 2.62911 0.00000 0.00000 -0.00004 -0.00004 2.62908 R30 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R31 2.86310 0.00000 0.00000 -0.00002 -0.00002 2.86308 R32 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R33 2.94461 0.00000 0.00000 0.00001 0.00001 2.94463 R34 2.07496 0.00000 0.00000 0.00000 0.00000 2.07495 R35 2.06944 0.00001 0.00000 0.00003 0.00003 2.06947 R36 2.86310 0.00000 0.00000 -0.00001 -0.00001 2.86308 R37 2.07496 0.00000 0.00000 0.00000 0.00000 2.07495 R38 2.06944 0.00001 0.00000 0.00003 0.00003 2.06947 R39 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 A1 1.87517 0.00000 0.00000 -0.00002 -0.00002 1.87515 A2 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A3 2.12558 0.00000 0.00000 0.00002 0.00002 2.12560 A4 1.96420 0.00000 0.00000 0.00017 0.00017 1.96437 A5 1.81924 0.00000 0.00000 -0.00005 -0.00005 1.81919 A6 1.87614 0.00000 0.00000 0.00003 0.00003 1.87618 A7 2.09482 0.00000 0.00000 -0.00009 -0.00009 2.09473 A8 1.41350 0.00000 0.00000 0.00019 0.00019 1.41369 A9 2.27126 0.00000 0.00000 0.00017 0.00017 2.27142 A10 2.49071 0.00000 0.00000 0.00009 0.00009 2.49080 A11 1.53653 0.00000 0.00000 0.00008 0.00008 1.53660 A12 2.21078 0.00000 0.00000 0.00008 0.00008 2.21086 A13 1.57239 0.00000 0.00000 0.00001 0.00001 1.57240 A14 1.86997 0.00000 0.00000 0.00001 0.00001 1.86998 A15 1.59990 0.00000 0.00000 0.00001 0.00001 1.59991 A16 1.74233 0.00000 0.00000 0.00004 0.00004 1.74237 A17 2.28583 0.00000 0.00000 0.00001 0.00001 2.28584 A18 2.06974 0.00000 0.00000 -0.00022 -0.00022 2.06953 A19 0.95469 0.00000 0.00000 -0.00020 -0.00020 0.95449 A20 1.32553 0.00000 0.00000 -0.00017 -0.00017 1.32536 A21 0.91976 0.00000 0.00000 0.00000 0.00000 0.91975 A22 1.29092 0.00000 0.00000 0.00001 0.00001 1.29093 A23 0.79726 0.00000 0.00000 -0.00002 -0.00002 0.79724 A24 0.85573 0.00000 0.00000 0.00003 0.00003 0.85576 A25 0.83463 0.00000 0.00000 0.00002 0.00002 0.83465 A26 0.95492 0.00000 0.00000 0.00002 0.00002 0.95494 A27 1.87614 0.00000 0.00000 0.00003 0.00003 1.87618 A28 2.21079 0.00000 0.00000 0.00007 0.00007 2.21086 A29 1.57237 0.00000 0.00000 0.00002 0.00002 1.57240 A30 1.59990 0.00000 0.00000 0.00001 0.00001 1.59991 A31 1.86996 0.00000 0.00000 0.00002 0.00002 1.86998 A32 1.74234 0.00000 0.00000 0.00002 0.00002 1.74237 A33 2.28582 0.00000 0.00000 0.00003 0.00003 2.28584 A34 2.09481 0.00000 0.00000 -0.00008 -0.00008 2.09473 A35 1.41350 0.00000 0.00000 0.00019 0.00019 1.41369 A36 2.27124 0.00000 0.00000 0.00018 0.00018 2.27142 A37 2.49068 0.00000 0.00000 0.00012 0.00012 2.49080 A38 1.53652 0.00000 0.00000 0.00009 0.00009 1.53660 A39 2.06974 0.00000 0.00000 -0.00021 -0.00021 2.06953 A40 0.95468 0.00000 0.00000 -0.00019 -0.00019 0.95449 A41 1.32554 0.00000 0.00000 -0.00018 -0.00018 1.32536 A42 0.91975 0.00000 0.00000 0.00000 0.00000 0.91975 A43 1.29090 0.00000 0.00000 0.00002 0.00002 1.29093 A44 0.79725 0.00000 0.00000 -0.00001 -0.00001 0.79724 A45 0.83462 0.00000 0.00000 0.00003 0.00003 0.83465 A46 0.85572 0.00000 0.00000 0.00004 0.00004 0.85576 A47 0.95491 0.00000 0.00000 0.00004 0.00004 0.95494 A48 1.87516 0.00000 0.00000 -0.00002 -0.00002 1.87515 A49 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A50 2.12558 0.00000 0.00000 0.00002 0.00002 2.12560 A51 1.96419 0.00000 0.00000 0.00018 0.00018 1.96437 A52 1.81925 0.00000 0.00000 -0.00006 -0.00006 1.81919 A53 1.90735 0.00000 0.00000 0.00002 0.00002 1.90737 A54 1.56921 0.00000 0.00000 -0.00001 -0.00001 1.56920 A55 2.02000 0.00000 0.00000 0.00003 0.00003 2.02003 A56 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A57 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A58 2.09604 0.00000 0.00000 -0.00001 -0.00001 2.09603 A59 1.56922 0.00000 0.00000 -0.00002 -0.00002 1.56920 A60 2.01999 0.00000 0.00000 0.00003 0.00003 2.02003 A61 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A62 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A63 2.09604 0.00000 0.00000 0.00000 0.00000 2.09603 A64 0.84321 0.00000 0.00000 -0.00005 -0.00005 0.84316 A65 1.41384 0.00000 0.00000 0.00013 0.00013 1.41397 A66 2.17975 0.00000 0.00000 -0.00015 -0.00015 2.17960 A67 1.49927 0.00000 0.00000 -0.00008 -0.00008 1.49918 A68 2.17139 0.00000 0.00000 0.00007 0.00007 2.17147 A69 1.45415 0.00000 0.00000 -0.00006 -0.00006 1.45409 A70 2.08743 0.00000 0.00000 0.00002 0.00002 2.08744 A71 2.07635 0.00000 0.00000 0.00001 0.00001 2.07636 A72 2.03544 0.00000 0.00000 0.00003 0.00003 2.03547 A73 1.54171 0.00000 0.00000 -0.00003 -0.00003 1.54168 A74 2.76724 0.00000 0.00000 0.00005 0.00005 2.76729 A75 1.77578 0.00000 0.00000 0.00001 0.00001 1.77579 A76 2.59168 0.00000 0.00000 -0.00002 -0.00002 2.59165 A77 0.98369 0.00000 0.00000 -0.00005 -0.00005 0.98365 A78 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A79 1.86743 0.00000 0.00000 -0.00002 -0.00002 1.86741 A80 1.92921 0.00000 0.00000 0.00001 0.00001 1.92922 A81 1.90772 0.00000 0.00000 0.00000 0.00000 1.90771 A82 1.94080 0.00000 0.00000 0.00002 0.00002 1.94082 A83 1.84466 0.00000 0.00000 -0.00001 -0.00001 1.84465 A84 1.54168 0.00000 0.00000 0.00000 0.00000 1.54168 A85 2.76726 0.00000 0.00000 0.00003 0.00003 2.76729 A86 1.77574 0.00000 0.00000 0.00005 0.00005 1.77579 A87 2.59171 0.00000 0.00000 -0.00006 -0.00006 2.59165 A88 0.98371 0.00000 0.00000 -0.00006 -0.00006 0.98364 A89 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A90 1.90772 0.00000 0.00000 0.00000 0.00000 1.90771 A91 1.94080 0.00000 0.00000 0.00002 0.00002 1.94082 A92 1.86743 0.00000 0.00000 -0.00002 -0.00002 1.86741 A93 1.92921 0.00000 0.00000 0.00000 0.00000 1.92922 A94 1.84466 0.00000 0.00000 -0.00001 -0.00001 1.84465 A95 0.84320 0.00000 0.00000 -0.00005 -0.00005 0.84316 A96 1.41384 0.00000 0.00000 0.00012 0.00012 1.41397 A97 2.17975 0.00000 0.00000 -0.00014 -0.00014 2.17960 A98 1.49927 0.00000 0.00000 -0.00008 -0.00008 1.49918 A99 2.17138 0.00000 0.00000 0.00008 0.00008 2.17147 A100 1.45416 0.00000 0.00000 -0.00007 -0.00007 1.45409 A101 2.08743 0.00000 0.00000 0.00002 0.00002 2.08744 A102 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A103 2.03544 0.00000 0.00000 0.00003 0.00003 2.03547 D1 -0.09684 0.00000 0.00000 0.00015 0.00015 -0.09669 D2 -2.79983 0.00000 0.00000 0.00006 0.00006 -2.79977 D3 1.42564 0.00000 0.00000 0.00022 0.00022 1.42585 D4 1.78457 0.00000 0.00000 0.00031 0.00031 1.78488 D5 2.26239 0.00001 0.00000 0.00048 0.00048 2.26287 D6 2.21769 0.00000 0.00000 0.00020 0.00020 2.21790 D7 3.05341 0.00000 0.00000 0.00011 0.00011 3.05352 D8 0.35042 0.00000 0.00000 0.00002 0.00002 0.35044 D9 -1.70730 0.00000 0.00000 0.00017 0.00017 -1.70713 D10 -1.34836 0.00000 0.00000 0.00026 0.00026 -1.34810 D11 -0.87054 0.00000 0.00000 0.00044 0.00044 -0.87011 D12 -0.91524 0.00000 0.00000 0.00016 0.00016 -0.91508 D13 0.16003 0.00000 0.00000 -0.00025 -0.00025 0.15978 D14 -2.98927 0.00000 0.00000 -0.00021 -0.00021 -2.98948 D15 1.11611 0.00000 0.00000 -0.00033 -0.00033 1.11578 D16 -2.17690 0.00000 0.00000 0.00009 0.00009 -2.17681 D17 0.53029 0.00000 0.00000 0.00009 0.00009 0.53038 D18 -1.56334 0.00000 0.00000 0.00001 0.00001 -1.56333 D19 2.62805 0.00000 0.00000 0.00009 0.00009 2.62815 D20 1.76890 0.00000 0.00000 -0.00002 -0.00002 1.76888 D21 -1.80709 0.00000 0.00000 -0.00002 -0.00002 -1.80711 D22 2.38246 0.00000 0.00000 -0.00010 -0.00010 2.38237 D23 0.29067 0.00000 0.00000 -0.00002 -0.00002 0.29066 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -2.66541 0.00000 0.00000 -0.00002 -0.00002 -2.66543 D26 1.40631 0.00000 0.00000 0.00021 0.00021 1.40652 D27 2.32579 0.00000 0.00000 0.00021 0.00021 2.32600 D28 1.82075 0.00000 0.00000 0.00018 0.00018 1.82093 D29 2.69321 0.00000 0.00000 0.00023 0.00023 2.69345 D30 1.79887 0.00000 0.00000 0.00017 0.00017 1.79904 D31 2.66539 0.00000 0.00000 0.00004 0.00004 2.66543 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D33 -2.21148 0.00000 0.00000 0.00025 0.00025 -2.21124 D34 -1.29200 0.00000 0.00000 0.00025 0.00025 -1.29175 D35 -1.79705 0.00000 0.00000 0.00022 0.00022 -1.79682 D36 -0.92458 0.00000 0.00000 0.00027 0.00027 -0.92431 D37 -1.81892 0.00000 0.00000 0.00021 0.00021 -1.81871 D38 -1.40631 0.00000 0.00000 -0.00020 -0.00020 -1.40652 D39 2.21146 0.00000 0.00000 -0.00022 -0.00022 2.21124 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.91948 0.00000 0.00000 0.00001 0.00001 0.91949 D42 0.41444 0.00000 0.00000 -0.00002 -0.00002 0.41441 D43 1.28690 0.00000 0.00000 0.00003 0.00003 1.28693 D44 0.39256 0.00000 0.00000 -0.00003 -0.00003 0.39252 D45 -1.82076 0.00000 0.00000 -0.00017 -0.00017 -1.82093 D46 1.79702 0.00000 0.00000 -0.00019 -0.00019 1.79682 D47 -0.41445 0.00000 0.00000 0.00004 0.00004 -0.41441 D48 0.50503 0.00000 0.00000 0.00004 0.00004 0.50507 D49 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D50 0.87245 0.00000 0.00000 0.00006 0.00006 0.87252 D51 -0.02189 0.00000 0.00000 0.00000 0.00000 -0.02189 D52 -2.32580 0.00000 0.00000 -0.00020 -0.00020 -2.32600 D53 1.29197 0.00000 0.00000 -0.00022 -0.00022 1.29175 D54 -0.91949 0.00000 0.00000 0.00001 0.00001 -0.91949 D55 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D56 -0.50506 0.00000 0.00000 -0.00002 -0.00002 -0.50507 D57 0.36741 0.00000 0.00000 0.00003 0.00003 0.36745 D58 -0.52693 0.00000 0.00000 -0.00003 -0.00003 -0.52696 D59 -2.69323 0.00000 0.00000 -0.00021 -0.00021 -2.69345 D60 0.92454 0.00000 0.00000 -0.00023 -0.00023 0.92431 D61 -1.28692 0.00000 0.00000 -0.00001 -0.00001 -1.28693 D62 -0.36744 0.00000 0.00000 0.00000 0.00000 -0.36744 D63 -0.87249 0.00000 0.00000 -0.00003 -0.00003 -0.87252 D64 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D65 -0.89437 0.00000 0.00000 -0.00004 -0.00004 -0.89441 D66 -1.79889 0.00000 0.00000 -0.00015 -0.00015 -1.79904 D67 1.81889 0.00000 0.00000 -0.00017 -0.00017 1.81871 D68 -0.39258 0.00000 0.00000 0.00006 0.00006 -0.39252 D69 0.52690 0.00000 0.00000 0.00006 0.00006 0.52696 D70 0.02186 0.00000 0.00000 0.00003 0.00003 0.02189 D71 0.89432 0.00000 0.00000 0.00008 0.00008 0.89441 D72 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D73 -1.87982 0.00000 0.00000 -0.00003 -0.00003 -1.87984 D74 0.27405 0.00000 0.00000 -0.00003 -0.00003 0.27402 D75 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D76 2.15387 0.00000 0.00000 -0.00001 -0.00001 2.15386 D77 2.31988 0.00000 0.00000 -0.00001 -0.00001 2.31987 D78 -1.80944 0.00000 0.00000 -0.00001 -0.00001 -1.80945 D79 1.60618 0.00000 0.00000 0.00001 0.00001 1.60618 D80 -2.52314 0.00000 0.00000 0.00000 0.00000 -2.52314 D81 1.74888 0.00000 0.00000 0.00003 0.00003 1.74892 D82 -2.38043 0.00000 0.00000 0.00003 0.00003 -2.38040 D83 2.72598 0.00000 0.00000 0.00005 0.00005 2.72602 D84 -1.40334 0.00000 0.00000 0.00004 0.00004 -1.40330 D85 -2.00192 0.00000 0.00000 -0.00015 -0.00015 -2.00208 D86 0.54863 0.00000 0.00000 -0.00008 -0.00008 0.54854 D87 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D88 2.55057 0.00000 0.00000 0.00005 0.00005 2.55062 D89 -1.55060 0.00000 0.00000 -0.00002 -0.00002 -1.55062 D90 0.99995 0.00000 0.00000 0.00005 0.00005 1.00000 D91 -2.60361 0.00000 0.00000 0.00001 0.00001 -2.60360 D92 -0.05306 0.00000 0.00000 0.00008 0.00008 -0.05298 D93 0.09684 0.00000 0.00000 -0.00015 -0.00015 0.09669 D94 -3.05341 0.00000 0.00000 -0.00011 -0.00011 -3.05352 D95 2.79985 0.00000 0.00000 -0.00008 -0.00008 2.79977 D96 -0.35040 0.00000 0.00000 -0.00004 -0.00004 -0.35044 D97 -1.42562 0.00000 0.00000 -0.00023 -0.00023 -1.42585 D98 1.70732 0.00000 0.00000 -0.00019 -0.00019 1.70713 D99 -1.78457 0.00000 0.00000 -0.00031 -0.00031 -1.78488 D100 1.34837 0.00000 0.00000 -0.00027 -0.00027 1.34810 D101 -2.26239 -0.00001 0.00000 -0.00049 -0.00049 -2.26287 D102 0.87055 0.00000 0.00000 -0.00045 -0.00045 0.87011 D103 -2.21767 0.00000 0.00000 -0.00022 -0.00022 -2.21790 D104 0.91527 0.00000 0.00000 -0.00018 -0.00018 0.91509 D105 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D106 -2.15385 0.00000 0.00000 -0.00001 -0.00001 -2.15386 D107 1.87983 0.00000 0.00000 0.00001 0.00001 1.87984 D108 -0.27403 0.00000 0.00000 0.00001 0.00001 -0.27402 D109 -2.31986 0.00000 0.00000 -0.00001 -0.00001 -2.31987 D110 1.80946 0.00000 0.00000 -0.00001 -0.00001 1.80945 D111 -1.60618 0.00000 0.00000 0.00000 0.00000 -1.60618 D112 2.52315 0.00000 0.00000 -0.00001 -0.00001 2.52314 D113 -1.74890 0.00000 0.00000 -0.00002 -0.00002 -1.74892 D114 2.38043 0.00000 0.00000 -0.00003 -0.00003 2.38040 D115 -2.72597 0.00000 0.00000 -0.00005 -0.00005 -2.72602 D116 1.40335 0.00000 0.00000 -0.00005 -0.00005 1.40330 D117 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D118 -2.55049 0.00000 0.00000 -0.00013 -0.00013 -2.55062 D119 2.00196 0.00000 0.00000 0.00011 0.00011 2.00207 D120 -0.54854 0.00000 0.00000 0.00000 0.00000 -0.54855 D121 1.55062 0.00000 0.00000 0.00000 0.00000 1.55062 D122 -0.99989 0.00000 0.00000 -0.00011 -0.00011 -1.00000 D123 2.60363 0.00000 0.00000 -0.00003 -0.00003 2.60360 D124 0.05312 0.00000 0.00000 -0.00015 -0.00015 0.05298 D125 -0.16003 0.00000 0.00000 0.00025 0.00025 -0.15978 D126 2.98927 0.00000 0.00000 0.00021 0.00021 2.98948 D127 -1.11612 0.00000 0.00000 0.00034 0.00034 -1.11578 D128 2.17691 0.00000 0.00000 -0.00010 -0.00010 2.17681 D129 -0.53026 0.00000 0.00000 -0.00012 -0.00012 -0.53038 D130 1.56337 0.00000 0.00000 -0.00004 -0.00004 1.56333 D131 -2.62803 0.00000 0.00000 -0.00012 -0.00012 -2.62815 D132 -1.76890 0.00000 0.00000 0.00002 0.00002 -1.76888 D133 1.80712 0.00000 0.00000 0.00000 0.00000 1.80711 D134 -2.38244 0.00000 0.00000 0.00008 0.00008 -2.38237 D135 -0.29066 0.00000 0.00000 0.00000 0.00000 -0.29066 D136 -2.01494 0.00000 0.00000 0.00002 0.00002 -2.01492 D137 -0.97097 0.00000 0.00000 -0.00010 -0.00010 -0.97107 D138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D139 0.79509 0.00000 0.00000 -0.00004 -0.00004 0.79505 D140 -2.09371 0.00000 0.00000 -0.00002 -0.00002 -2.09373 D141 -0.79510 0.00000 0.00000 0.00005 0.00005 -0.79505 D142 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D143 -2.88881 0.00000 0.00000 0.00002 0.00002 -2.88878 D144 2.09371 0.00000 0.00000 0.00003 0.00003 2.09373 D145 2.88880 0.00000 0.00000 -0.00001 -0.00001 2.88878 D146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D147 1.56701 0.00000 0.00000 -0.00006 -0.00006 1.56695 D148 1.17615 0.00000 0.00000 -0.00004 -0.00004 1.17611 D149 -0.61779 0.00000 0.00000 0.00003 0.00003 -0.61776 D150 2.96667 0.00000 0.00000 -0.00008 -0.00008 2.96658 D151 -1.32097 0.00000 0.00000 -0.00004 -0.00004 -1.32101 D152 -1.71183 0.00000 0.00000 -0.00002 -0.00002 -1.71186 D153 2.77741 0.00000 0.00000 0.00005 0.00005 2.77746 D154 0.07869 0.00000 0.00000 -0.00006 -0.00006 0.07862 D155 -1.56702 0.00000 0.00000 0.00006 0.00006 -1.56695 D156 -1.17617 0.00000 0.00000 0.00006 0.00006 -1.17611 D157 0.61780 0.00000 0.00000 -0.00003 -0.00003 0.61776 D158 -2.96667 0.00000 0.00000 0.00009 0.00009 -2.96659 D159 1.32097 0.00000 0.00000 0.00005 0.00005 1.32101 D160 1.71181 0.00000 0.00000 0.00004 0.00004 1.71185 D161 -2.77741 0.00000 0.00000 -0.00005 -0.00005 -2.77746 D162 -0.07869 0.00000 0.00000 0.00007 0.00007 -0.07862 D163 1.16394 0.00000 0.00000 0.00011 0.00011 1.16405 D164 -3.02114 0.00000 0.00000 0.00010 0.00009 -3.02104 D165 -1.02075 0.00000 0.00000 0.00007 0.00007 -1.02068 D166 -0.58479 0.00000 0.00000 0.00002 0.00002 -0.58477 D167 1.51332 0.00000 0.00000 0.00001 0.00001 1.51332 D168 -2.76949 0.00000 0.00000 -0.00002 -0.00002 -2.76950 D169 2.98958 0.00000 0.00000 -0.00009 -0.00009 2.98948 D170 -1.19550 0.00000 0.00000 -0.00011 -0.00011 -1.19560 D171 0.80488 0.00000 0.00000 -0.00013 -0.00013 0.80476 D172 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D173 -0.31259 0.00000 0.00000 0.00002 0.00002 -0.31257 D174 0.84916 0.00000 0.00000 0.00009 0.00009 0.84925 D175 2.92397 0.00000 0.00000 0.00007 0.00007 2.92403 D176 -1.32923 0.00000 0.00000 0.00007 0.00007 -1.32916 D177 0.31256 0.00000 0.00000 0.00001 0.00001 0.31257 D178 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D179 1.16173 0.00000 0.00000 0.00009 0.00009 1.16182 D180 -3.04665 0.00000 0.00000 0.00006 0.00006 -3.04658 D181 -1.01666 0.00000 0.00000 0.00007 0.00007 -1.01659 D182 -0.84918 0.00000 0.00000 -0.00007 -0.00007 -0.84925 D183 -1.16176 0.00000 0.00000 -0.00006 -0.00006 -1.16182 D184 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D185 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07479 D186 -2.17840 0.00000 0.00000 -0.00001 -0.00001 -2.17841 D187 -2.92399 0.00000 0.00000 -0.00004 -0.00004 -2.92403 D188 3.04662 0.00000 0.00000 -0.00003 -0.00003 3.04658 D189 -2.07483 0.00000 0.00000 0.00004 0.00004 -2.07478 D190 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D191 2.02997 0.00000 0.00000 0.00002 0.00002 2.02999 D192 1.32920 0.00000 0.00000 -0.00004 -0.00004 1.32916 D193 1.01662 0.00000 0.00000 -0.00003 -0.00003 1.01659 D194 2.17837 0.00000 0.00000 0.00004 0.00004 2.17841 D195 -2.03001 0.00000 0.00000 0.00002 0.00002 -2.02999 D196 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D197 -1.16392 0.00000 0.00000 -0.00013 -0.00013 -1.16405 D198 0.58481 0.00000 0.00000 -0.00004 -0.00004 0.58477 D199 -2.98955 0.00000 0.00000 0.00007 0.00007 -2.98948 D200 3.02116 0.00000 0.00000 -0.00012 -0.00012 3.02104 D201 -1.51330 0.00000 0.00000 -0.00003 -0.00003 -1.51332 D202 1.19552 0.00000 0.00000 0.00008 0.00008 1.19560 D203 1.02078 0.00000 0.00000 -0.00010 -0.00010 1.02068 D204 2.76951 0.00000 0.00000 -0.00001 -0.00001 2.76950 D205 -0.80486 0.00000 0.00000 0.00010 0.00010 -0.80476 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-1.483710D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4795 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2017 -DE/DX = 0.0 ! ! R4 R(1,12) 2.8727 -DE/DX = 0.0 ! ! R5 R(2,3) 1.394 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0817 -DE/DX = 0.0 ! ! R7 R(2,11) 2.8401 -DE/DX = 0.0 ! ! R8 R(2,12) 2.2683 -DE/DX = 0.0 ! ! R9 R(2,13) 2.821 -DE/DX = 0.0 ! ! R10 R(2,19) 2.8008 -DE/DX = 0.0 ! ! R11 R(2,23) 2.6588 -DE/DX = 0.0 ! ! R12 R(3,4) 1.4795 -DE/DX = 0.0 ! ! R13 R(3,6) 1.0817 -DE/DX = 0.0 ! ! R14 R(3,10) 2.8401 -DE/DX = 0.0 ! ! R15 R(3,14) 2.821 -DE/DX = 0.0 ! ! R16 R(3,15) 2.2683 -DE/DX = 0.0 ! ! R17 R(3,21) 2.8009 -DE/DX = 0.0 ! ! R18 R(3,22) 2.6588 -DE/DX = 0.0 ! ! R19 R(4,7) 1.4 -DE/DX = 0.0 ! ! R20 R(4,8) 1.2017 -DE/DX = 0.0 ! ! R21 R(4,15) 2.8727 -DE/DX = 0.0 ! ! R22 R(5,12) 2.509 -DE/DX = 0.0 ! ! R23 R(5,13) 2.7704 -DE/DX = 0.0 ! ! R24 R(6,14) 2.7704 -DE/DX = 0.0 ! ! R25 R(6,15) 2.509 -DE/DX = 0.0 ! ! R26 R(10,11) 1.403 -DE/DX = 0.0 ! ! R27 R(10,15) 1.3913 -DE/DX = 0.0 ! ! R28 R(10,17) 1.0867 -DE/DX = 0.0 ! ! R29 R(11,12) 1.3913 -DE/DX = 0.0 ! ! R30 R(11,16) 1.0867 -DE/DX = 0.0 ! ! R31 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R32 R(12,23) 1.0875 -DE/DX = 0.0 ! ! R33 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R34 R(13,18) 1.098 -DE/DX = 0.0 ! ! R35 R(13,19) 1.0951 -DE/DX = 0.0 ! ! R36 R(14,15) 1.5151 -DE/DX = 0.0 ! ! R37 R(14,20) 1.098 -DE/DX = 0.0 ! ! R38 R(14,21) 1.0951 -DE/DX = 0.0 ! ! R39 R(15,22) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.4391 -DE/DX = 0.0 ! ! A2 A(2,1,9) 130.7724 -DE/DX = 0.0 ! ! A3 A(7,1,9) 121.7866 -DE/DX = 0.0 ! ! A4 A(7,1,12) 112.5403 -DE/DX = 0.0 ! ! A5 A(9,1,12) 104.2347 -DE/DX = 0.0 ! ! A6 A(1,2,3) 107.4951 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.0241 -DE/DX = 0.0 ! ! A8 A(1,2,11) 80.9876 -DE/DX = 0.0 ! ! A9 A(1,2,13) 130.1333 -DE/DX = 0.0 ! ! A10 A(1,2,19) 142.7071 -DE/DX = 0.0 ! ! A11 A(1,2,23) 88.0364 -DE/DX = 0.0 ! ! A12 A(3,2,5) 126.6684 -DE/DX = 0.0 ! ! A13 A(3,2,11) 90.0912 -DE/DX = 0.0 ! ! A14 A(3,2,12) 107.1415 -DE/DX = 0.0 ! ! A15 A(3,2,13) 91.6674 -DE/DX = 0.0 ! ! A16 A(3,2,19) 99.828 -DE/DX = 0.0 ! ! A17 A(3,2,23) 130.9686 -DE/DX = 0.0 ! ! A18 A(5,2,11) 118.5876 -DE/DX = 0.0 ! ! A19 A(5,2,19) 54.6997 -DE/DX = 0.0 ! ! A20 A(5,2,23) 75.9474 -DE/DX = 0.0 ! ! A21 A(11,2,13) 52.6981 -DE/DX = 0.0 ! ! A22 A(11,2,19) 73.9642 -DE/DX = 0.0 ! ! A23 A(11,2,23) 45.6796 -DE/DX = 0.0 ! ! A24 A(12,2,19) 49.0299 -DE/DX = 0.0 ! ! A25 A(13,2,23) 47.8205 -DE/DX = 0.0 ! ! A26 A(19,2,23) 54.7131 -DE/DX = 0.0 ! ! A27 A(2,3,4) 107.4952 -DE/DX = 0.0 ! ! A28 A(2,3,6) 126.6687 -DE/DX = 0.0 ! ! A29 A(2,3,10) 90.0903 -DE/DX = 0.0 ! ! A30 A(2,3,14) 91.6675 -DE/DX = 0.0 ! ! A31 A(2,3,15) 107.1409 -DE/DX = 0.0 ! ! A32 A(2,3,21) 99.8288 -DE/DX = 0.0 ! ! A33 A(2,3,22) 130.9677 -DE/DX = 0.0 ! ! A34 A(4,3,6) 120.024 -DE/DX = 0.0 ! ! A35 A(4,3,10) 80.9878 -DE/DX = 0.0 ! ! A36 A(4,3,14) 130.1327 -DE/DX = 0.0 ! ! A37 A(4,3,21) 142.7056 -DE/DX = 0.0 ! ! A38 A(4,3,22) 88.0359 -DE/DX = 0.0 ! ! A39 A(6,3,10) 118.5875 -DE/DX = 0.0 ! ! A40 A(6,3,21) 54.6993 -DE/DX = 0.0 ! ! A41 A(6,3,22) 75.9478 -DE/DX = 0.0 ! ! A42 A(10,3,14) 52.6977 -DE/DX = 0.0 ! ! A43 A(10,3,21) 73.9634 -DE/DX = 0.0 ! ! A44 A(10,3,22) 45.6792 -DE/DX = 0.0 ! ! A45 A(14,3,22) 47.82 -DE/DX = 0.0 ! ! A46 A(15,3,21) 49.0292 -DE/DX = 0.0 ! ! A47 A(21,3,22) 54.7122 -DE/DX = 0.0 ! ! A48 A(3,4,7) 107.439 -DE/DX = 0.0 ! ! A49 A(3,4,8) 130.7727 -DE/DX = 0.0 ! ! A50 A(7,4,8) 121.7865 -DE/DX = 0.0 ! ! A51 A(7,4,15) 112.5395 -DE/DX = 0.0 ! ! A52 A(8,4,15) 104.2351 -DE/DX = 0.0 ! ! A53 A(1,7,4) 109.283 -DE/DX = 0.0 ! ! A54 A(3,10,11) 89.9089 -DE/DX = 0.0 ! ! A55 A(3,10,17) 115.7375 -DE/DX = 0.0 ! ! A56 A(11,10,15) 118.5084 -DE/DX = 0.0 ! ! A57 A(11,10,17) 119.7787 -DE/DX = 0.0 ! ! A58 A(15,10,17) 120.0942 -DE/DX = 0.0 ! ! A59 A(2,11,10) 89.9095 -DE/DX = 0.0 ! ! A60 A(2,11,16) 115.7371 -DE/DX = 0.0 ! ! A61 A(10,11,12) 118.5084 -DE/DX = 0.0 ! ! A62 A(10,11,16) 119.7789 -DE/DX = 0.0 ! ! A63 A(12,11,16) 120.094 -DE/DX = 0.0 ! ! A64 A(1,12,5) 48.3124 -DE/DX = 0.0 ! ! A65 A(1,12,11) 81.007 -DE/DX = 0.0 ! ! A66 A(1,12,13) 124.8907 -DE/DX = 0.0 ! ! A67 A(1,12,23) 85.9017 -DE/DX = 0.0 ! ! A68 A(5,12,11) 124.4117 -DE/DX = 0.0 ! ! A69 A(5,12,23) 83.3166 -DE/DX = 0.0 ! ! A70 A(11,12,13) 119.6009 -DE/DX = 0.0 ! ! A71 A(11,12,23) 118.9663 -DE/DX = 0.0 ! ! A72 A(13,12,23) 116.6223 -DE/DX = 0.0 ! ! A73 A(2,13,14) 88.3332 -DE/DX = 0.0 ! ! A74 A(2,13,18) 158.5513 -DE/DX = 0.0 ! ! A75 A(5,13,14) 101.7444 -DE/DX = 0.0 ! ! A76 A(5,13,18) 148.4921 -DE/DX = 0.0 ! ! A77 A(5,13,19) 56.3615 -DE/DX = 0.0 ! ! A78 A(12,13,14) 112.7723 -DE/DX = 0.0 ! ! A79 A(12,13,18) 106.9961 -DE/DX = 0.0 ! ! A80 A(12,13,19) 110.5357 -DE/DX = 0.0 ! ! A81 A(14,13,18) 109.304 -DE/DX = 0.0 ! ! A82 A(14,13,19) 111.1998 -DE/DX = 0.0 ! ! A83 A(18,13,19) 105.6914 -DE/DX = 0.0 ! ! A84 A(3,14,13) 88.3318 -DE/DX = 0.0 ! ! A85 A(3,14,20) 158.5523 -DE/DX = 0.0 ! ! A86 A(6,14,13) 101.7425 -DE/DX = 0.0 ! ! A87 A(6,14,20) 148.4941 -DE/DX = 0.0 ! ! A88 A(6,14,21) 56.3623 -DE/DX = 0.0 ! ! A89 A(13,14,15) 112.7725 -DE/DX = 0.0 ! ! A90 A(13,14,20) 109.304 -DE/DX = 0.0 ! ! A91 A(13,14,21) 111.1997 -DE/DX = 0.0 ! ! A92 A(15,14,20) 106.9959 -DE/DX = 0.0 ! ! A93 A(15,14,21) 110.5357 -DE/DX = 0.0 ! ! A94 A(20,14,21) 105.6912 -DE/DX = 0.0 ! ! A95 A(4,15,6) 48.312 -DE/DX = 0.0 ! ! A96 A(4,15,10) 81.0073 -DE/DX = 0.0 ! ! A97 A(4,15,14) 124.8902 -DE/DX = 0.0 ! ! A98 A(4,15,22) 85.9018 -DE/DX = 0.0 ! ! A99 A(6,15,10) 124.4111 -DE/DX = 0.0 ! ! A100 A(6,15,22) 83.3174 -DE/DX = 0.0 ! ! A101 A(10,15,14) 119.6007 -DE/DX = 0.0 ! ! A102 A(10,15,22) 118.9665 -DE/DX = 0.0 ! ! A103 A(14,15,22) 116.6223 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -5.5485 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -160.4184 -DE/DX = 0.0 ! ! D3 D(7,1,2,11) 81.6829 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 102.2486 -DE/DX = 0.0 ! ! D5 D(7,1,2,19) 129.6256 -DE/DX = 0.0 ! ! D6 D(7,1,2,23) 127.0645 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 174.9475 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) 20.0776 -DE/DX = 0.0 ! ! D9 D(9,1,2,11) -97.8211 -DE/DX = 0.0 ! ! D10 D(9,1,2,13) -77.2554 -DE/DX = 0.0 ! ! D11 D(9,1,2,19) -49.8784 -DE/DX = 0.0 ! ! D12 D(9,1,2,23) -52.4395 -DE/DX = 0.0 ! ! D13 D(2,1,7,4) 9.1693 -DE/DX = 0.0 ! ! D14 D(9,1,7,4) -171.2726 -DE/DX = 0.0 ! ! D15 D(12,1,7,4) 63.9486 -DE/DX = 0.0 ! ! D16 D(7,1,12,5) -124.7273 -DE/DX = 0.0 ! ! D17 D(7,1,12,11) 30.3832 -DE/DX = 0.0 ! ! D18 D(7,1,12,13) -89.5728 -DE/DX = 0.0 ! ! D19 D(7,1,12,23) 150.5764 -DE/DX = 0.0 ! ! D20 D(9,1,12,5) 101.3507 -DE/DX = 0.0 ! ! D21 D(9,1,12,11) -103.5388 -DE/DX = 0.0 ! ! D22 D(9,1,12,13) 136.5052 -DE/DX = 0.0 ! ! D23 D(9,1,12,23) 16.6544 -DE/DX = 0.0 ! ! D24 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D25 D(1,2,3,6) -152.7168 -DE/DX = 0.0 ! ! D26 D(1,2,3,10) 80.5756 -DE/DX = 0.0 ! ! D27 D(1,2,3,14) 133.258 -DE/DX = 0.0 ! ! D28 D(1,2,3,15) 104.3211 -DE/DX = 0.0 ! ! D29 D(1,2,3,21) 154.3098 -DE/DX = 0.0 ! ! D30 D(1,2,3,22) 103.0676 -DE/DX = 0.0 ! ! D31 D(5,2,3,4) 152.7157 -DE/DX = 0.0 ! ! D32 D(5,2,3,6) -0.001 -DE/DX = 0.0 ! ! D33 D(5,2,3,10) -126.7087 -DE/DX = 0.0 ! ! D34 D(5,2,3,14) -74.0262 -DE/DX = 0.0 ! ! D35 D(5,2,3,15) -102.9631 -DE/DX = 0.0 ! ! D36 D(5,2,3,21) -52.9745 -DE/DX = 0.0 ! ! D37 D(5,2,3,22) -104.2167 -DE/DX = 0.0 ! ! D38 D(11,2,3,4) -80.5757 -DE/DX = 0.0 ! ! D39 D(11,2,3,6) 126.7075 -DE/DX = 0.0 ! ! D40 D(11,2,3,10) -0.0002 -DE/DX = 0.0 ! ! D41 D(11,2,3,14) 52.6823 -DE/DX = 0.0 ! ! D42 D(11,2,3,15) 23.7454 -DE/DX = 0.0 ! ! D43 D(11,2,3,21) 73.734 -DE/DX = 0.0 ! ! D44 D(11,2,3,22) 22.4919 -DE/DX = 0.0 ! ! D45 D(12,2,3,4) -104.3218 -DE/DX = 0.0 ! ! D46 D(12,2,3,6) 102.9614 -DE/DX = 0.0 ! ! D47 D(12,2,3,10) -23.7462 -DE/DX = 0.0 ! ! D48 D(12,2,3,14) 28.9362 -DE/DX = 0.0 ! ! D49 D(12,2,3,15) -0.0007 -DE/DX = 0.0 ! ! D50 D(12,2,3,21) 49.9879 -DE/DX = 0.0 ! ! D51 D(12,2,3,22) -1.2542 -DE/DX = 0.0 ! ! D52 D(13,2,3,4) -133.2587 -DE/DX = 0.0 ! ! D53 D(13,2,3,6) 74.0246 -DE/DX = 0.0 ! ! D54 D(13,2,3,10) -52.6831 -DE/DX = 0.0 ! ! D55 D(13,2,3,14) -0.0006 -DE/DX = 0.0 ! ! D56 D(13,2,3,15) -28.9375 -DE/DX = 0.0 ! ! D57 D(13,2,3,21) 21.0511 -DE/DX = 0.0 ! ! D58 D(13,2,3,22) -30.1911 -DE/DX = 0.0 ! ! D59 D(19,2,3,4) -154.311 -DE/DX = 0.0 ! ! D60 D(19,2,3,6) 52.9723 -DE/DX = 0.0 ! ! D61 D(19,2,3,10) -73.7354 -DE/DX = 0.0 ! ! D62 D(19,2,3,14) -21.0529 -DE/DX = 0.0 ! ! D63 D(19,2,3,15) -49.9898 -DE/DX = 0.0 ! ! D64 D(19,2,3,21) -0.0012 -DE/DX = 0.0 ! ! D65 D(19,2,3,22) -51.2434 -DE/DX = 0.0 ! ! D66 D(23,2,3,4) -103.0688 -DE/DX = 0.0 ! ! D67 D(23,2,3,6) 104.2145 -DE/DX = 0.0 ! ! D68 D(23,2,3,10) -22.4932 -DE/DX = 0.0 ! ! D69 D(23,2,3,14) 30.1892 -DE/DX = 0.0 ! ! D70 D(23,2,3,15) 1.2523 -DE/DX = 0.0 ! ! D71 D(23,2,3,21) 51.241 -DE/DX = 0.0 ! ! D72 D(23,2,3,22) -0.0012 -DE/DX = 0.0 ! ! D73 D(1,2,11,10) -107.7055 -DE/DX = 0.0 ! ! D74 D(1,2,11,16) 15.702 -DE/DX = 0.0 ! ! D75 D(3,2,11,10) 0.0003 -DE/DX = 0.0 ! ! D76 D(3,2,11,16) 123.4078 -DE/DX = 0.0 ! ! D77 D(5,2,11,10) 132.9193 -DE/DX = 0.0 ! ! D78 D(5,2,11,16) -103.6732 -DE/DX = 0.0 ! ! D79 D(13,2,11,10) 92.0272 -DE/DX = 0.0 ! ! D80 D(13,2,11,16) -144.5654 -DE/DX = 0.0 ! ! D81 D(19,2,11,10) 100.2037 -DE/DX = 0.0 ! ! D82 D(19,2,11,16) -136.3888 -DE/DX = 0.0 ! ! D83 D(23,2,11,10) 156.1869 -DE/DX = 0.0 ! ! D84 D(23,2,11,16) -80.4057 -DE/DX = 0.0 ! ! D85 D(1,2,13,14) -114.7018 -DE/DX = 0.0 ! ! D86 D(1,2,13,18) 31.4341 -DE/DX = 0.0 ! ! D87 D(3,2,13,14) 0.0012 -DE/DX = 0.0 ! ! D88 D(3,2,13,18) 146.137 -DE/DX = 0.0 ! ! D89 D(11,2,13,14) -88.8428 -DE/DX = 0.0 ! ! D90 D(11,2,13,18) 57.2931 -DE/DX = 0.0 ! ! D91 D(23,2,13,14) -149.1761 -DE/DX = 0.0 ! ! D92 D(23,2,13,18) -3.0402 -DE/DX = 0.0 ! ! D93 D(2,3,4,7) 5.5485 -DE/DX = 0.0 ! ! D94 D(2,3,4,8) -174.9472 -DE/DX = 0.0 ! ! D95 D(6,3,4,7) 160.4195 -DE/DX = 0.0 ! ! D96 D(6,3,4,8) -20.0762 -DE/DX = 0.0 ! ! D97 D(10,3,4,7) -81.6819 -DE/DX = 0.0 ! ! D98 D(10,3,4,8) 97.8223 -DE/DX = 0.0 ! ! D99 D(14,3,4,7) -102.2483 -DE/DX = 0.0 ! ! D100 D(14,3,4,8) 77.2559 -DE/DX = 0.0 ! ! D101 D(21,3,4,7) -129.6253 -DE/DX = 0.0 ! ! D102 D(21,3,4,8) 49.8789 -DE/DX = 0.0 ! ! D103 D(22,3,4,7) -127.0633 -DE/DX = 0.0 ! ! D104 D(22,3,4,8) 52.441 -DE/DX = 0.0 ! ! D105 D(2,3,10,11) 0.0003 -DE/DX = 0.0 ! ! D106 D(2,3,10,17) -123.4068 -DE/DX = 0.0 ! ! D107 D(4,3,10,11) 107.7064 -DE/DX = 0.0 ! ! D108 D(4,3,10,17) -15.7007 -DE/DX = 0.0 ! ! D109 D(6,3,10,11) -132.9184 -DE/DX = 0.0 ! ! D110 D(6,3,10,17) 103.6745 -DE/DX = 0.0 ! ! D111 D(14,3,10,11) -92.0273 -DE/DX = 0.0 ! ! D112 D(14,3,10,17) 144.5656 -DE/DX = 0.0 ! ! D113 D(21,3,10,11) -100.2043 -DE/DX = 0.0 ! ! D114 D(21,3,10,17) 136.3886 -DE/DX = 0.0 ! ! D115 D(22,3,10,11) -156.1868 -DE/DX = 0.0 ! ! D116 D(22,3,10,17) 80.4061 -DE/DX = 0.0 ! ! D117 D(2,3,14,13) 0.0012 -DE/DX = 0.0 ! ! D118 D(2,3,14,20) -146.1322 -DE/DX = 0.0 ! ! D119 D(4,3,14,13) 114.7041 -DE/DX = 0.0 ! ! D120 D(4,3,14,20) -31.4292 -DE/DX = 0.0 ! ! D121 D(10,3,14,13) 88.8439 -DE/DX = 0.0 ! ! D122 D(10,3,14,20) -57.2894 -DE/DX = 0.0 ! ! D123 D(22,3,14,13) 149.1771 -DE/DX = 0.0 ! ! D124 D(22,3,14,20) 3.0438 -DE/DX = 0.0 ! ! D125 D(3,4,7,1) -9.1693 -DE/DX = 0.0 ! ! D126 D(8,4,7,1) 171.2724 -DE/DX = 0.0 ! ! D127 D(15,4,7,1) -63.9492 -DE/DX = 0.0 ! ! D128 D(7,4,15,6) 124.7278 -DE/DX = 0.0 ! ! D129 D(7,4,15,10) -30.3814 -DE/DX = 0.0 ! ! D130 D(7,4,15,14) 89.5745 -DE/DX = 0.0 ! ! D131 D(7,4,15,22) -150.5749 -DE/DX = 0.0 ! ! D132 D(8,4,15,6) -101.3506 -DE/DX = 0.0 ! ! D133 D(8,4,15,10) 103.5401 -DE/DX = 0.0 ! ! D134 D(8,4,15,14) -136.504 -DE/DX = 0.0 ! ! D135 D(8,4,15,22) -16.6534 -DE/DX = 0.0 ! ! D136 D(2,5,12,13) -115.4474 -DE/DX = 0.0 ! ! D137 D(3,6,14,15) -55.6326 -DE/DX = 0.0 ! ! D138 D(3,10,11,2) -0.0002 -DE/DX = 0.0 ! ! D139 D(3,10,11,12) 45.5553 -DE/DX = 0.0 ! ! D140 D(3,10,11,16) -119.9609 -DE/DX = 0.0 ! ! D141 D(15,10,11,2) -45.5558 -DE/DX = 0.0 ! ! D142 D(15,10,11,12) -0.0004 -DE/DX = 0.0 ! ! D143 D(15,10,11,16) -165.5165 -DE/DX = 0.0 ! ! D144 D(17,10,11,2) 119.9606 -DE/DX = 0.0 ! ! D145 D(17,10,11,12) 165.516 -DE/DX = 0.0 ! ! D146 D(17,10,11,16) -0.0002 -DE/DX = 0.0 ! ! D147 D(11,10,15,4) 89.7831 -DE/DX = 0.0 ! ! D148 D(11,10,15,6) 67.3886 -DE/DX = 0.0 ! ! D149 D(11,10,15,14) -35.397 -DE/DX = 0.0 ! ! D150 D(11,10,15,22) 169.9776 -DE/DX = 0.0 ! ! D151 D(17,10,15,4) -75.6862 -DE/DX = 0.0 ! ! D152 D(17,10,15,6) -98.0807 -DE/DX = 0.0 ! ! D153 D(17,10,15,14) 159.1337 -DE/DX = 0.0 ! ! D154 D(17,10,15,22) 4.5083 -DE/DX = 0.0 ! ! D155 D(10,11,12,1) -89.7833 -DE/DX = 0.0 ! ! D156 D(10,11,12,5) -67.3897 -DE/DX = 0.0 ! ! D157 D(10,11,12,13) 35.3972 -DE/DX = 0.0 ! ! D158 D(10,11,12,23) -169.9777 -DE/DX = 0.0 ! ! D159 D(16,11,12,1) 75.6858 -DE/DX = 0.0 ! ! D160 D(16,11,12,5) 98.0795 -DE/DX = 0.0 ! ! D161 D(16,11,12,13) -159.1337 -DE/DX = 0.0 ! ! D162 D(16,11,12,23) -4.5086 -DE/DX = 0.0 ! ! D163 D(1,12,13,14) 66.6888 -DE/DX = 0.0 ! ! D164 D(1,12,13,18) -173.0984 -DE/DX = 0.0 ! ! D165 D(1,12,13,19) -58.4849 -DE/DX = 0.0 ! ! D166 D(11,12,13,14) -33.5063 -DE/DX = 0.0 ! ! D167 D(11,12,13,18) 86.7066 -DE/DX = 0.0 ! ! D168 D(11,12,13,19) -158.6799 -DE/DX = 0.0 ! ! D169 D(23,12,13,14) 171.2902 -DE/DX = 0.0 ! ! D170 D(23,12,13,18) -68.497 -DE/DX = 0.0 ! ! D171 D(23,12,13,19) 46.1165 -DE/DX = 0.0 ! ! D172 D(2,13,14,3) -0.0006 -DE/DX = 0.0 ! ! D173 D(2,13,14,6) -17.9099 -DE/DX = 0.0 ! ! D174 D(2,13,14,15) 48.6531 -DE/DX = 0.0 ! ! D175 D(2,13,14,20) 167.5309 -DE/DX = 0.0 ! ! D176 D(2,13,14,21) -76.1592 -DE/DX = 0.0 ! ! D177 D(5,13,14,3) 17.9085 -DE/DX = 0.0 ! ! D178 D(5,13,14,6) -0.0008 -DE/DX = 0.0 ! ! D179 D(5,13,14,15) 66.5621 -DE/DX = 0.0 ! ! D180 D(5,13,14,20) -174.56 -DE/DX = 0.0 ! ! D181 D(5,13,14,21) -58.2501 -DE/DX = 0.0 ! ! D182 D(12,13,14,3) -48.6545 -DE/DX = 0.0 ! ! D183 D(12,13,14,6) -66.5638 -DE/DX = 0.0 ! ! D184 D(12,13,14,15) -0.0008 -DE/DX = 0.0 ! ! D185 D(12,13,14,20) 118.877 -DE/DX = 0.0 ! ! D186 D(12,13,14,21) -124.8131 -DE/DX = 0.0 ! ! D187 D(18,13,14,3) -167.5324 -DE/DX = 0.0 ! ! D188 D(18,13,14,6) 174.5583 -DE/DX = 0.0 ! ! D189 D(18,13,14,15) -118.8787 -DE/DX = 0.0 ! ! D190 D(18,13,14,20) -0.0009 -DE/DX = 0.0 ! ! D191 D(18,13,14,21) 116.309 -DE/DX = 0.0 ! ! D192 D(19,13,14,3) 76.1576 -DE/DX = 0.0 ! ! D193 D(19,13,14,6) 58.2482 -DE/DX = 0.0 ! ! D194 D(19,13,14,15) 124.8112 -DE/DX = 0.0 ! ! D195 D(19,13,14,20) -116.3109 -DE/DX = 0.0 ! ! D196 D(19,13,14,21) -0.0011 -DE/DX = 0.0 ! ! D197 D(13,14,15,4) -66.6876 -DE/DX = 0.0 ! ! D198 D(13,14,15,10) 33.5074 -DE/DX = 0.0 ! ! D199 D(13,14,15,22) -171.2887 -DE/DX = 0.0 ! ! D200 D(20,14,15,4) 173.0996 -DE/DX = 0.0 ! ! D201 D(20,14,15,10) -86.7054 -DE/DX = 0.0 ! ! D202 D(20,14,15,22) 68.4985 -DE/DX = 0.0 ! ! D203 D(21,14,15,4) 58.4863 -DE/DX = 0.0 ! ! D204 D(21,14,15,10) 158.6813 -DE/DX = 0.0 ! ! D205 D(21,14,15,22) -46.1148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508460 -1.141798 -0.206698 2 6 0 -0.381751 -0.697022 -1.056201 3 6 0 -0.381753 0.697024 -1.056204 4 6 0 -1.508462 1.141803 -0.206705 5 1 0 -0.005493 -1.342976 -1.837980 6 1 0 -0.005485 1.342981 -1.837975 7 8 0 -2.069360 0.000002 0.377937 8 8 0 -1.936768 2.242342 0.015837 9 8 0 -1.936758 -2.242339 0.015851 10 6 0 0.933654 0.701509 1.460938 11 6 0 0.933654 -0.701537 1.460921 12 6 0 1.310731 -1.365557 0.297945 13 6 0 2.397507 -0.779103 -0.579822 14 6 0 2.397517 0.779118 -0.579791 15 6 0 1.310738 1.365556 0.297982 16 1 0 0.427601 -1.241247 2.256837 17 1 0 0.427598 1.241198 2.256867 18 1 0 3.357009 -1.142101 -0.188370 19 1 0 2.324230 -1.175093 -1.598186 20 1 0 3.357018 1.142088 -0.188310 21 1 0 2.324264 1.175149 -1.598141 22 1 0 1.158047 2.440259 0.232059 23 1 0 1.158039 -2.440258 0.232003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479511 0.000000 3 C 2.317843 1.394046 0.000000 4 C 2.283601 2.317844 1.479510 0.000000 5 H 2.227210 1.081668 2.216832 3.330781 0.000000 6 H 3.330784 2.216835 1.081667 2.227208 2.685957 7 O 1.400041 2.321771 2.321770 1.400044 3.312616 8 O 3.418388 3.493881 2.440359 1.201731 4.474479 9 O 1.201731 2.440358 3.493880 3.418389 2.824062 10 C 3.484639 3.165781 2.840127 2.989786 3.993091 11 C 2.989766 2.840108 3.165784 3.484653 3.489440 12 C 2.872729 2.268291 2.992067 3.806491 2.509010 13 C 3.940476 2.820984 3.182794 4.368717 2.770437 14 C 4.368727 3.182811 2.821002 3.940483 3.443948 15 C 3.806495 2.992083 2.268321 2.872745 3.692011 16 H 3.134841 3.453614 3.922778 3.936535 4.118913 17 H 3.936514 3.922775 3.453638 3.134868 4.861409 18 H 4.865504 3.863878 4.256038 5.374882 3.750731 19 H 4.077605 2.800827 3.334803 4.689750 2.348041 20 H 5.374881 4.256049 3.863901 4.865515 4.494823 21 H 4.689790 3.334852 2.800862 4.077621 3.438931 22 H 4.487081 3.724664 2.658848 2.998128 4.466739 23 H 2.998112 2.658814 3.724644 4.487076 2.615849 6 7 8 9 10 6 H 0.000000 7 O 3.312618 0.000000 8 O 2.824061 2.275255 0.000000 9 O 4.474484 2.275254 4.484681 0.000000 10 C 3.489455 3.268501 3.563959 4.358186 0.000000 11 C 3.993088 3.268502 4.358212 3.563925 1.403046 12 C 3.691985 3.646391 4.862383 3.375575 2.401562 13 C 3.443916 4.634351 5.316943 4.613214 2.915438 14 C 2.770449 4.634356 4.613223 5.316948 2.512666 15 C 2.509037 3.646395 3.375597 4.862380 1.391265 16 H 4.861408 3.362407 4.769456 3.407990 2.159594 17 H 4.118938 3.362402 3.408039 4.769419 1.086674 18 H 4.494796 5.574099 6.286512 5.410748 3.462913 19 H 3.438861 4.958784 5.695616 4.679759 3.848841 20 H 3.750757 5.574099 5.410768 6.286501 2.964257 21 H 2.348067 4.958809 4.679767 5.695656 3.393537 22 H 2.615887 4.048739 3.108666 5.617053 2.140969 23 H 4.466710 4.048737 5.617054 3.108643 3.381025 11 12 13 14 15 11 C 0.000000 12 C 1.391267 0.000000 13 C 2.512671 1.515086 0.000000 14 C 2.915431 2.559522 1.558221 0.000000 15 C 2.401561 2.731113 2.559525 1.515085 0.000000 16 H 1.086673 2.152354 3.484357 4.001113 3.378234 17 H 2.159593 3.378235 4.001120 3.484355 2.152355 18 H 2.964272 2.115110 1.098019 2.182869 3.272936 19 H 3.393537 2.158418 1.095099 2.204867 3.328290 20 H 3.462890 3.272922 2.182869 1.098019 2.115107 21 H 3.848845 3.328300 2.204867 1.095100 2.158419 22 H 3.381026 3.809447 3.543967 2.225933 1.087496 23 H 2.140967 1.087495 2.225933 3.543966 3.809448 16 17 18 19 20 16 H 0.000000 17 H 2.482445 0.000000 18 H 3.817106 4.498972 0.000000 19 H 4.296834 4.929210 1.747942 0.000000 20 H 4.498946 3.817095 2.284189 2.902366 0.000000 21 H 4.929214 4.296835 2.902355 2.350242 1.747941 22 H 4.264594 2.463970 4.224393 4.216699 2.587940 23 H 2.463964 4.264591 2.587932 2.512018 4.224379 21 22 23 21 H 0.000000 22 H 2.512011 0.000000 23 H 4.216714 4.880517 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 -1.508460 -1.141798 -0.206698 2 6 0 -0.381751 -0.697022 -1.056201 3 6 0 -0.381753 0.697024 -1.056204 4 6 0 -1.508462 1.141803 -0.206705 5 1 0 -0.005492 -1.342976 -1.837980 6 1 0 -0.005485 1.342981 -1.837975 7 8 0 -2.069360 0.000001 0.377937 8 8 0 -1.936769 2.242341 0.015837 9 8 0 -1.936757 -2.242340 0.015851 10 6 0 0.933654 0.701509 1.460938 11 6 0 0.933654 -0.701537 1.460921 12 6 0 1.310732 -1.365557 0.297945 13 6 0 2.397507 -0.779102 -0.579822 14 6 0 2.397517 0.779119 -0.579791 15 6 0 1.310738 1.365556 0.297982 16 1 0 0.427602 -1.241247 2.256837 17 1 0 0.427598 1.241198 2.256867 18 1 0 3.357009 -1.142100 -0.188370 19 1 0 2.324230 -1.175092 -1.598186 20 1 0 3.357018 1.142089 -0.188310 21 1 0 2.324264 1.175150 -1.598141 22 1 0 1.158046 2.440259 0.232059 23 1 0 1.158040 -2.440258 0.232003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240719 0.8477951 0.6467476 1\1\GINC-CX1-15-14-1\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\05-Dec-2 012\0\\# opt=(calcfc,ts) b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1\C,-1.50846,-1.141798,-0.206698\C,-0.381751,-0.697022,-1. 056201\C,-0.381753,0.697024,-1.056204\C,-1.508462,1.141803,-0.206705\H ,-0.005493,-1.342976,-1.83798\H,-0.005485,1.342981,-1.837975\O,-2.0693 6,0.000002,0.377937\O,-1.936768,2.242342,0.015837\O,-1.936758,-2.24233 9,0.015851\C,0.933654,0.701509,1.460938\C,0.933654,-0.701537,1.460921\ C,1.310731,-1.365557,0.297945\C,2.397507,-0.779103,-0.579822\C,2.39751 7,0.779118,-0.579791\C,1.310738,1.365556,0.297982\H,0.427601,-1.241247 ,2.256837\H,0.427598,1.241198,2.256867\H,3.357009,-1.142101,-0.18837\H ,2.32423,-1.175093,-1.598186\H,3.357018,1.142088,-0.18831\H,2.324264,1 .175149,-1.598141\H,1.158047,2.440259,0.232059\H,1.158039,-2.440258,0. 232003\\Version=EM64L-G09RevC.01\State=1-A\HF=-612.6833967\RMSD=2.453e -09\RMSF=1.031e-05\Dipole=2.3268588,-0.0000045,-0.6104645\Polar=0.,0., 0.,0.,0.,0.\Quadrupole=-2.7509518,-3.4286327,6.1795845,0.0000591,0.518 1324,0.0000582\PG=C01 [X(C10H10O3)]\\@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 26 minutes 20.3 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 5 18:47:48 2012.