Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672940/Gau-4170.inp" -scrdir="/scratch/webmo-13362/672940/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4171. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- C14H14O2Fe UW-Bootcamp diacetylferrocene ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 3 B6 4 A5 5 D4 0 H 7 B7 3 A6 4 D5 0 H 6 B8 7 A7 3 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 O 2 B11 3 A10 4 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 C 1 B15 2 A14 3 D13 0 C 16 B16 1 A15 2 D14 0 C 17 B17 16 A16 1 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 20 D21 0 C 16 B24 17 A23 18 D22 0 O 25 B25 16 A24 17 D23 0 C 25 B26 16 A25 17 D24 0 H 27 B27 25 A26 16 D25 0 H 27 B28 28 A27 25 D26 0 H 27 B29 28 A28 29 D27 0 Fe 1 B30 2 A29 3 D28 0 Variables: B1 1.51616 B2 1.47821 B3 1.43584 B4 1.41815 B5 1.42562 B6 1.43203 B7 1.07759 B8 1.07881 B9 1.07885 B10 1.07829 B11 1.21775 B12 1.08816 B13 1.09255 B14 1.09387 B15 5.56489 B16 1.42362 B17 1.42377 B18 1.42251 B19 1.42391 B20 1.07869 B21 1.07845 B22 1.07889 B23 1.07872 B24 1.07869 B25 1.47222 B26 1.39139 B27 1.09 B28 1.09 B29 1.09 B30 4.01277 A1 117.82767 A2 128.0486 A3 107.9925 A4 108.16126 A5 107.43612 A6 124.67208 A7 125.9537 A8 125.88872 A9 125.70961 A10 121.10775 A11 109.22289 A12 111.17287 A13 110.00887 A14 61.47347 A15 38.66227 A16 107.93117 A17 108.11157 A18 107.89985 A19 125.9547 A20 125.88012 A21 126.17095 A22 125.97793 A23 126.01072 A24 140.88633 A25 121.50323 A26 109.47122 A27 109.47122 A28 109.47122 A29 45.90466 D1 1.45664 D2 178.81169 D3 -0.24135 D4 0.40193 D5 178.99249 D6 178.71258 D7 -178.88753 D8 179.30864 D9 -179.70441 D10 -175.41742 D11 -54.08232 D12 64.68127 D13 -44.5553 D14 -130.77898 D15 76.58688 D16 -0.03531 D17 0.04985 D18 -178.72823 D19 -178.5148 D20 -178.3929 D21 -179.13749 D22 178.80888 D23 -178.59125 D24 -12.24018 D25 -36.324 D26 -120. D27 -120. D28 -36.44841 3 tetrahedral angles replaced. Add virtual bond connecting atoms Fe31 and C3 Dist= 3.92D+00. Add virtual bond connecting atoms Fe31 and C4 Dist= 3.92D+00. Add virtual bond connecting atoms Fe31 and C5 Dist= 3.95D+00. Add virtual bond connecting atoms Fe31 and C6 Dist= 3.95D+00. Add virtual bond connecting atoms Fe31 and C7 Dist= 3.93D+00. Add virtual bond connecting atoms Fe31 and C16 Dist= 3.93D+00. Add virtual bond connecting atoms Fe31 and C17 Dist= 3.94D+00. Add virtual bond connecting atoms Fe31 and C18 Dist= 3.93D+00. Add virtual bond connecting atoms Fe31 and C19 Dist= 3.93D+00. Add virtual bond connecting atoms Fe31 and C20 Dist= 3.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 estimate D2E/DX2 ! ! R2 R(1,13) 1.0882 estimate D2E/DX2 ! ! R3 R(1,14) 1.0926 estimate D2E/DX2 ! ! R4 R(1,15) 1.0939 estimate D2E/DX2 ! ! R5 R(2,3) 1.4782 estimate D2E/DX2 ! ! R6 R(2,12) 1.2178 estimate D2E/DX2 ! ! R7 R(3,4) 1.4358 estimate D2E/DX2 ! ! R8 R(3,7) 1.432 estimate D2E/DX2 ! ! R9 R(3,31) 2.0729 estimate D2E/DX2 ! ! R10 R(4,5) 1.4181 estimate D2E/DX2 ! ! R11 R(4,11) 1.0783 estimate D2E/DX2 ! ! R12 R(4,31) 2.0733 estimate D2E/DX2 ! ! R13 R(5,6) 1.4256 estimate D2E/DX2 ! ! R14 R(5,10) 1.0788 estimate D2E/DX2 ! ! R15 R(5,31) 2.0877 estimate D2E/DX2 ! ! R16 R(6,7) 1.4161 estimate D2E/DX2 ! ! R17 R(6,9) 1.0788 estimate D2E/DX2 ! ! R18 R(6,31) 2.0902 estimate D2E/DX2 ! ! R19 R(7,8) 1.0776 estimate D2E/DX2 ! ! R20 R(7,31) 2.0778 estimate D2E/DX2 ! ! R21 R(16,17) 1.4236 estimate D2E/DX2 ! ! R22 R(16,20) 1.423 estimate D2E/DX2 ! ! R23 R(16,25) 1.0787 estimate D2E/DX2 ! ! R24 R(16,31) 2.0807 estimate D2E/DX2 ! ! R25 R(17,18) 1.4238 estimate D2E/DX2 ! ! R26 R(17,24) 1.0787 estimate D2E/DX2 ! ! R27 R(17,31) 2.0824 estimate D2E/DX2 ! ! R28 R(18,19) 1.4225 estimate D2E/DX2 ! ! R29 R(18,23) 1.0789 estimate D2E/DX2 ! ! R30 R(18,31) 2.082 estimate D2E/DX2 ! ! R31 R(19,20) 1.4239 estimate D2E/DX2 ! ! R32 R(19,22) 1.0784 estimate D2E/DX2 ! ! R33 R(19,31) 2.0811 estimate D2E/DX2 ! ! R34 R(20,21) 1.0787 estimate D2E/DX2 ! ! R35 R(20,31) 2.0795 estimate D2E/DX2 ! ! R36 R(25,26) 1.4722 estimate D2E/DX2 ! ! R37 R(25,27) 1.3914 estimate D2E/DX2 ! ! R38 R(27,28) 1.09 estimate D2E/DX2 ! ! R39 R(27,29) 1.09 estimate D2E/DX2 ! ! R40 R(27,30) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.2229 estimate D2E/DX2 ! ! A2 A(2,1,14) 111.1729 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.0089 estimate D2E/DX2 ! ! A4 A(13,1,14) 109.8149 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.2472 estimate D2E/DX2 ! ! A6 A(14,1,15) 107.3402 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.8277 estimate D2E/DX2 ! ! A8 A(1,2,12) 121.0542 estimate D2E/DX2 ! ! A9 A(3,2,12) 121.1078 estimate D2E/DX2 ! ! A10 A(2,3,4) 128.0486 estimate D2E/DX2 ! ! A11 A(2,3,7) 124.4952 estimate D2E/DX2 ! ! A12 A(2,3,31) 124.2826 estimate D2E/DX2 ! ! A13 A(4,3,7) 107.4361 estimate D2E/DX2 ! ! A14 A(3,4,5) 107.9925 estimate D2E/DX2 ! ! A15 A(3,4,11) 126.2962 estimate D2E/DX2 ! ! A16 A(5,4,11) 125.7096 estimate D2E/DX2 ! ! A17 A(11,4,31) 124.874 estimate D2E/DX2 ! ! A18 A(4,5,6) 108.1613 estimate D2E/DX2 ! ! A19 A(4,5,10) 125.8887 estimate D2E/DX2 ! ! A20 A(6,5,10) 125.9348 estimate D2E/DX2 ! ! A21 A(10,5,31) 124.8941 estimate D2E/DX2 ! ! A22 A(5,6,7) 108.281 estimate D2E/DX2 ! ! A23 A(5,6,9) 125.7454 estimate D2E/DX2 ! ! A24 A(7,6,9) 125.9537 estimate D2E/DX2 ! ! A25 A(9,6,31) 124.8411 estimate D2E/DX2 ! ! A26 A(3,7,6) 108.1274 estimate D2E/DX2 ! ! A27 A(3,7,8) 124.6721 estimate D2E/DX2 ! ! A28 A(6,7,8) 127.1975 estimate D2E/DX2 ! ! A29 A(8,7,31) 124.8856 estimate D2E/DX2 ! ! A30 A(17,16,20) 107.9846 estimate D2E/DX2 ! ! A31 A(17,16,25) 126.0107 estimate D2E/DX2 ! ! A32 A(20,16,25) 125.9928 estimate D2E/DX2 ! ! A33 A(25,16,31) 124.5862 estimate D2E/DX2 ! ! A34 A(16,17,18) 107.9312 estimate D2E/DX2 ! ! A35 A(16,17,24) 125.9779 estimate D2E/DX2 ! ! A36 A(18,17,24) 126.0848 estimate D2E/DX2 ! ! A37 A(24,17,31) 124.9222 estimate D2E/DX2 ! ! A38 A(17,18,19) 108.1116 estimate D2E/DX2 ! ! A39 A(17,18,23) 126.171 estimate D2E/DX2 ! ! A40 A(19,18,23) 125.6952 estimate D2E/DX2 ! ! A41 A(23,18,31) 124.302 estimate D2E/DX2 ! ! A42 A(18,19,20) 107.8999 estimate D2E/DX2 ! ! A43 A(18,19,22) 125.8801 estimate D2E/DX2 ! ! A44 A(20,19,22) 126.2029 estimate D2E/DX2 ! ! A45 A(22,19,31) 124.3916 estimate D2E/DX2 ! ! A46 A(16,20,19) 108.0728 estimate D2E/DX2 ! ! A47 A(16,20,21) 125.9581 estimate D2E/DX2 ! ! A48 A(19,20,21) 125.9547 estimate D2E/DX2 ! ! A49 A(21,20,31) 124.4626 estimate D2E/DX2 ! ! A50 A(16,25,26) 140.8863 estimate D2E/DX2 ! ! A51 A(16,25,27) 121.5032 estimate D2E/DX2 ! ! A52 A(26,25,27) 96.7332 estimate D2E/DX2 ! ! A53 A(25,27,28) 109.4712 estimate D2E/DX2 ! ! A54 A(25,27,29) 109.4712 estimate D2E/DX2 ! ! A55 A(25,27,30) 109.4712 estimate D2E/DX2 ! ! A56 A(28,27,29) 109.4712 estimate D2E/DX2 ! ! A57 A(28,27,30) 109.4712 estimate D2E/DX2 ! ! A58 A(29,27,30) 109.4712 estimate D2E/DX2 ! ! A59 A(3,31,5) 67.4102 estimate D2E/DX2 ! ! A60 A(3,31,6) 67.2725 estimate D2E/DX2 ! ! A61 A(3,31,16) 159.5526 estimate D2E/DX2 ! ! A62 A(3,31,17) 124.2819 estimate D2E/DX2 ! ! A63 A(3,31,18) 109.3161 estimate D2E/DX2 ! ! A64 A(3,31,19) 124.0101 estimate D2E/DX2 ! ! A65 A(3,31,20) 159.2217 estimate D2E/DX2 ! ! A66 A(4,31,6) 67.1649 estimate D2E/DX2 ! ! A67 A(4,31,7) 67.6877 estimate D2E/DX2 ! ! A68 A(4,31,16) 123.5708 estimate D2E/DX2 ! ! A69 A(4,31,17) 109.4421 estimate D2E/DX2 ! ! A70 A(4,31,18) 125.0225 estimate D2E/DX2 ! ! A71 A(4,31,19) 160.4192 estimate D2E/DX2 ! ! A72 A(4,31,20) 158.4117 estimate D2E/DX2 ! ! A73 A(5,31,7) 67.1314 estimate D2E/DX2 ! ! A74 A(5,31,16) 108.6905 estimate D2E/DX2 ! ! A75 A(5,31,17) 124.4981 estimate D2E/DX2 ! ! A76 A(5,31,18) 160.3765 estimate D2E/DX2 ! ! A77 A(5,31,19) 158.1517 estimate D2E/DX2 ! ! A78 A(5,31,20) 122.9714 estimate D2E/DX2 ! ! A79 A(6,31,16) 123.5797 estimate D2E/DX2 ! ! A80 A(6,31,17) 159.5465 estimate D2E/DX2 ! ! A81 A(6,31,18) 158.5927 estimate D2E/DX2 ! ! A82 A(6,31,19) 122.9186 estimate D2E/DX2 ! ! A83 A(6,31,20) 108.0626 estimate D2E/DX2 ! ! A84 A(7,31,16) 158.6117 estimate D2E/DX2 ! ! A85 A(7,31,17) 159.7016 estimate D2E/DX2 ! ! A86 A(7,31,18) 123.8729 estimate D2E/DX2 ! ! A87 A(7,31,19) 108.3254 estimate D2E/DX2 ! ! A88 A(7,31,20) 123.0997 estimate D2E/DX2 ! ! A89 A(16,31,18) 67.1659 estimate D2E/DX2 ! ! A90 A(16,31,19) 67.2379 estimate D2E/DX2 ! ! A91 A(17,31,19) 67.2083 estimate D2E/DX2 ! ! A92 A(17,31,20) 67.1864 estimate D2E/DX2 ! ! A93 A(18,31,20) 67.1465 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -175.4174 estimate D2E/DX2 ! ! D2 D(13,1,2,12) 5.743 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -54.0823 estimate D2E/DX2 ! ! D4 D(14,1,2,12) 127.0781 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 64.6813 estimate D2E/DX2 ! ! D6 D(15,1,2,12) -114.1583 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 1.4566 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 179.6157 estimate D2E/DX2 ! ! D9 D(1,2,3,31) 91.5525 estimate D2E/DX2 ! ! D10 D(12,2,3,4) -179.7044 estimate D2E/DX2 ! ! D11 D(12,2,3,7) -1.5453 estimate D2E/DX2 ! ! D12 D(12,2,3,31) -89.6086 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 178.8117 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -0.7349 estimate D2E/DX2 ! ! D15 D(7,3,4,5) 0.4019 estimate D2E/DX2 ! ! D16 D(7,3,4,11) -179.1447 estimate D2E/DX2 ! ! D17 D(2,3,7,6) -178.8916 estimate D2E/DX2 ! ! D18 D(2,3,7,8) 0.5119 estimate D2E/DX2 ! ! D19 D(4,3,7,6) -0.4111 estimate D2E/DX2 ! ! D20 D(4,3,7,8) 178.9925 estimate D2E/DX2 ! ! D21 D(2,3,31,5) -160.4634 estimate D2E/DX2 ! ! D22 D(2,3,31,6) 156.1346 estimate D2E/DX2 ! ! D23 D(2,3,31,16) -77.4927 estimate D2E/DX2 ! ! D24 D(2,3,31,17) -43.1537 estimate D2E/DX2 ! ! D25 D(2,3,31,18) -1.2007 estimate D2E/DX2 ! ! D26 D(2,3,31,19) 40.7848 estimate D2E/DX2 ! ! D27 D(2,3,31,20) 75.1309 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.2414 estimate D2E/DX2 ! ! D29 D(3,4,5,10) -178.8875 estimate D2E/DX2 ! ! D30 D(11,4,5,6) 179.3086 estimate D2E/DX2 ! ! D31 D(11,4,5,10) 0.6625 estimate D2E/DX2 ! ! D32 D(11,4,31,6) -157.9954 estimate D2E/DX2 ! ! D33 D(11,4,31,7) 158.8319 estimate D2E/DX2 ! ! D34 D(11,4,31,16) -41.8396 estimate D2E/DX2 ! ! D35 D(11,4,31,17) 0.3579 estimate D2E/DX2 ! ! D36 D(11,4,31,18) 42.2115 estimate D2E/DX2 ! ! D37 D(11,4,31,19) 76.8573 estimate D2E/DX2 ! ! D38 D(11,4,31,20) -76.6114 estimate D2E/DX2 ! ! D39 D(4,5,6,7) -0.0143 estimate D2E/DX2 ! ! D40 D(4,5,6,9) -178.4657 estimate D2E/DX2 ! ! D41 D(10,5,6,7) 178.6311 estimate D2E/DX2 ! ! D42 D(10,5,6,9) 0.1797 estimate D2E/DX2 ! ! D43 D(10,5,31,3) 158.3173 estimate D2E/DX2 ! ! D44 D(10,5,31,7) -157.7509 estimate D2E/DX2 ! ! D45 D(10,5,31,16) -0.212 estimate D2E/DX2 ! ! D46 D(10,5,31,17) 41.2958 estimate D2E/DX2 ! ! D47 D(10,5,31,18) 74.0626 estimate D2E/DX2 ! ! D48 D(10,5,31,19) -75.5098 estimate D2E/DX2 ! ! D49 D(10,5,31,20) -42.1016 estimate D2E/DX2 ! ! D50 D(5,6,7,3) 0.2652 estimate D2E/DX2 ! ! D51 D(5,6,7,8) -179.119 estimate D2E/DX2 ! ! D52 D(9,6,7,3) 178.7126 estimate D2E/DX2 ! ! D53 D(9,6,7,8) -0.6716 estimate D2E/DX2 ! ! D54 D(9,6,31,3) -158.2835 estimate D2E/DX2 ! ! D55 D(9,6,31,4) 157.5929 estimate D2E/DX2 ! ! D56 D(9,6,31,16) 41.4492 estimate D2E/DX2 ! ! D57 D(9,6,31,17) 73.0736 estimate D2E/DX2 ! ! D58 D(9,6,31,18) -73.2106 estimate D2E/DX2 ! ! D59 D(9,6,31,19) -41.4602 estimate D2E/DX2 ! ! D60 D(9,6,31,20) 0.0903 estimate D2E/DX2 ! ! D61 D(8,7,31,4) -156.9436 estimate D2E/DX2 ! ! D62 D(8,7,31,5) 159.737 estimate D2E/DX2 ! ! D63 D(8,7,31,16) 76.8143 estimate D2E/DX2 ! ! D64 D(8,7,31,17) -71.0932 estimate D2E/DX2 ! ! D65 D(8,7,31,18) -38.8007 estimate D2E/DX2 ! ! D66 D(8,7,31,19) 2.5947 estimate D2E/DX2 ! ! D67 D(8,7,31,20) 44.2621 estimate D2E/DX2 ! ! D68 D(20,16,17,18) 0.0072 estimate D2E/DX2 ! ! D69 D(20,16,17,24) -179.1375 estimate D2E/DX2 ! ! D70 D(25,16,17,18) 178.8089 estimate D2E/DX2 ! ! D71 D(25,16,17,24) -0.3358 estimate D2E/DX2 ! ! D72 D(17,16,20,19) 0.0236 estimate D2E/DX2 ! ! D73 D(17,16,20,21) 178.7064 estimate D2E/DX2 ! ! D74 D(25,16,20,19) -178.7783 estimate D2E/DX2 ! ! D75 D(25,16,20,21) -0.0956 estimate D2E/DX2 ! ! D76 D(17,16,25,26) -178.5912 estimate D2E/DX2 ! ! D77 D(17,16,25,27) -12.2402 estimate D2E/DX2 ! ! D78 D(20,16,25,26) 0.0 estimate D2E/DX2 ! ! D79 D(20,16,25,27) 166.3511 estimate D2E/DX2 ! ! D80 D(31,16,25,26) -89.2089 estimate D2E/DX2 ! ! D81 D(31,16,25,27) 77.1422 estimate D2E/DX2 ! ! D82 D(25,16,31,3) -74.1509 estimate D2E/DX2 ! ! D83 D(25,16,31,4) -40.3991 estimate D2E/DX2 ! ! D84 D(25,16,31,5) 1.1686 estimate D2E/DX2 ! ! D85 D(25,16,31,6) 42.7972 estimate D2E/DX2 ! ! D86 D(25,16,31,7) 76.0271 estimate D2E/DX2 ! ! D87 D(25,16,31,18) -158.2978 estimate D2E/DX2 ! ! D88 D(25,16,31,19) 158.1913 estimate D2E/DX2 ! ! D89 D(16,17,18,19) -0.0353 estimate D2E/DX2 ! ! D90 D(16,17,18,23) -178.3929 estimate D2E/DX2 ! ! D91 D(24,17,18,19) 179.1082 estimate D2E/DX2 ! ! D92 D(24,17,18,23) 0.7506 estimate D2E/DX2 ! ! D93 D(24,17,31,3) -41.6255 estimate D2E/DX2 ! ! D94 D(24,17,31,4) 1.0699 estimate D2E/DX2 ! ! D95 D(24,17,31,5) 42.8879 estimate D2E/DX2 ! ! D96 D(24,17,31,6) 77.6977 estimate D2E/DX2 ! ! D97 D(24,17,31,7) -77.0273 estimate D2E/DX2 ! ! D98 D(24,17,31,19) -158.2302 estimate D2E/DX2 ! ! D99 D(24,17,31,20) 158.1849 estimate D2E/DX2 ! ! D100 D(17,18,19,20) 0.0499 estimate D2E/DX2 ! ! D101 D(17,18,19,22) -178.5148 estimate D2E/DX2 ! ! D102 D(23,18,19,20) 178.4173 estimate D2E/DX2 ! ! D103 D(23,18,19,22) -0.1474 estimate D2E/DX2 ! ! D104 D(23,18,31,3) 0.0864 estimate D2E/DX2 ! ! D105 D(23,18,31,4) 42.5291 estimate D2E/DX2 ! ! D106 D(23,18,31,5) 76.851 estimate D2E/DX2 ! ! D107 D(23,18,31,6) -76.7589 estimate D2E/DX2 ! ! D108 D(23,18,31,7) -42.426 estimate D2E/DX2 ! ! D109 D(23,18,31,16) 158.4782 estimate D2E/DX2 ! ! D110 D(23,18,31,20) -157.9468 estimate D2E/DX2 ! ! D111 D(18,19,20,16) -0.0454 estimate D2E/DX2 ! ! D112 D(18,19,20,21) -178.7282 estimate D2E/DX2 ! ! D113 D(22,19,20,16) 178.5134 estimate D2E/DX2 ! ! D114 D(22,19,20,21) -0.1695 estimate D2E/DX2 ! ! D115 D(22,19,31,3) 41.0762 estimate D2E/DX2 ! ! D116 D(22,19,31,4) 74.0144 estimate D2E/DX2 ! ! D117 D(22,19,31,5) -74.8824 estimate D2E/DX2 ! ! D118 D(22,19,31,6) -42.1249 estimate D2E/DX2 ! ! D119 D(22,19,31,7) -0.7836 estimate D2E/DX2 ! ! D120 D(22,19,31,16) -158.4138 estimate D2E/DX2 ! ! D121 D(22,19,31,17) 158.046 estimate D2E/DX2 ! ! D122 D(21,20,31,3) 73.9094 estimate D2E/DX2 ! ! D123 D(21,20,31,4) -72.8992 estimate D2E/DX2 ! ! D124 D(21,20,31,5) -40.8605 estimate D2E/DX2 ! ! D125 D(21,20,31,6) 0.5281 estimate D2E/DX2 ! ! D126 D(21,20,31,7) 41.6651 estimate D2E/DX2 ! ! D127 D(21,20,31,17) -158.2177 estimate D2E/DX2 ! ! D128 D(21,20,31,18) 158.2326 estimate D2E/DX2 ! ! D129 D(16,25,27,28) -36.324 estimate D2E/DX2 ! ! D130 D(16,25,27,29) 83.676 estimate D2E/DX2 ! ! D131 D(16,25,27,30) -156.324 estimate D2E/DX2 ! ! D132 D(26,25,27,28) 135.0549 estimate D2E/DX2 ! ! D133 D(26,25,27,29) -104.9451 estimate D2E/DX2 ! ! D134 D(26,25,27,30) 15.0549 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 186 maximum allowed number of steps= 186. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.516164 3 6 0 1.307261 0.000000 2.206211 4 6 0 2.617531 0.028743 1.619695 5 6 0 3.568215 0.044347 2.671881 6 6 0 2.861222 0.031272 3.909771 7 6 0 1.473543 0.007916 3.628537 8 1 0 0.664501 0.006752 4.340330 9 1 0 3.308186 0.061701 4.891166 10 1 0 4.640026 0.083542 2.555285 11 1 0 2.844900 0.043992 0.565755 12 8 0 -1.043011 -0.021127 2.144339 13 1 0 -1.024202 0.082092 -0.358269 14 1 0 0.597650 0.825085 -0.394611 15 1 0 0.439563 -0.929116 -0.374286 16 6 0 3.483979 3.430313 2.657600 17 6 0 2.513206 3.419613 1.616359 18 6 0 1.223861 3.388160 2.219452 19 6 0 1.396239 3.378574 3.631444 20 6 0 2.793974 3.405310 3.901892 21 1 0 3.250476 3.386351 4.879038 22 1 0 0.606390 3.333294 4.364337 23 1 0 0.278866 3.349019 1.700361 24 1 0 2.719527 3.419966 0.557553 25 6 0 4.554659 3.435080 2.526438 26 8 0 5.801454 3.422940 3.309252 27 6 0 5.136674 3.179741 1.288690 28 1 0 4.555776 2.421554 0.763515 29 1 0 5.154455 4.096591 0.699478 30 1 0 6.155737 2.821049 1.433437 31 26 0 2.318180 1.712135 2.792304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516164 0.000000 3 C 2.564430 1.478208 0.000000 4 C 3.078264 2.619736 1.435839 0.000000 5 C 4.457923 3.750975 2.308837 1.418147 0.000000 6 C 4.844985 3.730540 2.306054 2.303007 1.425616 7 C 3.916334 2.575561 1.432035 2.311837 2.303078 8 H 4.390908 2.901297 2.228822 3.349129 3.349133 9 H 5.905202 4.726367 3.349103 3.343743 2.234534 10 H 5.297764 4.755691 3.352037 2.229084 1.078846 11 H 2.900943 2.999778 2.248858 1.078294 2.226871 12 O 2.384640 1.217753 2.351181 3.698284 4.641766 13 H 1.088157 2.137575 3.466846 4.144564 5.502139 14 H 1.092552 2.165413 2.819325 2.961673 4.340183 15 H 1.093875 2.151807 2.876652 3.104352 4.473839 16 C 5.564890 5.020761 4.087652 3.660418 3.387043 17 C 4.541208 4.244996 3.673687 3.392476 3.690473 18 C 4.231244 3.670433 3.389212 3.686151 4.108743 19 C 5.152828 4.223583 3.667965 4.093905 4.093325 20 C 5.884487 5.009404 4.084334 4.079309 3.661755 21 H 6.770376 5.774244 4.731539 4.722020 4.017647 22 H 5.525034 4.426133 4.032317 4.743186 4.738564 23 H 3.766287 3.365653 3.539690 4.062031 4.762827 24 H 4.404868 4.473358 4.050770 3.555129 4.072525 25 C 6.239197 5.793561 4.737923 4.022161 3.534302 26 O 7.504967 6.970549 5.755952 4.951014 4.099815 27 C 6.177127 6.045488 5.061324 4.047769 3.768816 28 H 5.215551 5.213971 4.300947 3.196151 3.204411 29 H 6.621158 6.634564 5.818350 4.881615 4.777783 30 H 6.921427 6.771872 5.662439 4.511160 3.992378 31 Fe 4.012770 3.151809 2.072889 2.073266 2.087727 6 7 8 9 10 6 C 0.000000 7 C 1.416083 0.000000 8 H 2.238653 1.077590 0.000000 9 H 1.078814 2.227788 2.701020 0.000000 10 H 2.236406 3.344280 4.358565 2.688981 0.000000 11 H 3.344080 3.355973 4.359236 4.350187 2.679976 12 O 4.285152 2.921768 2.781860 5.146341 5.698837 13 H 5.771938 4.705195 4.993418 6.806363 6.369637 14 H 4.927637 4.197699 4.805602 5.989090 5.058911 15 H 5.013973 4.239073 4.811866 6.077475 5.220322 16 C 3.675492 4.086242 4.743607 4.045648 3.542286 17 C 4.106301 4.095050 4.741872 4.757303 4.066241 18 C 4.099613 3.670683 4.030500 4.748452 4.764816 19 C 3.664433 3.371546 3.522377 4.030395 4.747369 20 C 3.374718 3.655209 4.034487 3.524600 4.031799 21 H 3.513909 4.016849 4.289425 3.325174 4.270741 22 H 4.024208 3.514470 3.327137 4.275579 5.486692 23 H 4.749474 4.038327 4.276552 5.492220 5.514884 24 H 4.768720 4.756628 5.493866 5.514043 4.337162 25 C 4.045646 4.738497 5.493357 4.304106 3.352749 26 O 4.528687 5.522241 6.254739 4.474011 3.615101 27 C 4.686215 5.380882 6.275404 5.103271 3.381918 28 H 4.299289 4.851202 5.810929 4.915576 2.946835 29 H 5.664955 6.232637 7.081121 6.104039 4.451204 30 H 4.976838 5.886860 6.820848 5.261030 3.324134 31 Fe 2.090198 2.077754 2.835379 2.847678 2.845955 11 12 13 14 15 11 H 0.000000 12 O 4.196667 0.000000 13 H 3.978093 2.504807 0.000000 14 H 2.565646 3.139126 1.784310 0.000000 15 H 2.759758 3.060383 1.779158 1.761427 0.000000 16 C 4.031303 5.715725 6.374147 4.943086 6.120901 17 C 3.550860 4.976357 5.248948 3.800648 5.212879 18 C 4.067670 4.094824 4.756944 3.714138 5.097202 19 C 4.755681 4.440651 5.713417 4.833960 5.959639 20 C 4.736123 5.436167 6.615982 5.471868 6.528109 21 H 5.471770 6.125644 7.524652 6.434979 7.356759 22 H 5.500878 4.347534 5.960886 5.379478 6.375777 23 H 4.335327 3.647240 4.075384 3.295569 4.757354 24 H 3.378311 5.340009 5.098592 3.484592 4.998107 25 C 4.273995 6.589786 7.119533 5.567991 6.662914 26 O 5.261680 7.750182 8.438101 6.895435 7.826795 27 C 3.950669 7.011861 7.089732 5.383368 6.458410 28 H 2.935814 6.262569 6.153668 4.422299 5.428148 29 H 4.666421 7.579697 7.443845 5.715265 6.974304 30 H 4.407557 7.772085 7.890730 6.182068 7.071510 31 Fe 2.831546 3.836881 4.873876 3.728741 4.531302 16 17 18 19 20 16 C 0.000000 17 C 1.423622 0.000000 18 C 2.302582 1.423770 0.000000 19 C 2.304280 2.304315 1.422508 0.000000 20 C 1.423023 2.302758 2.301338 1.423910 0.000000 21 H 2.234109 3.345108 3.343736 2.234893 1.078688 22 H 3.347071 3.345861 2.232670 1.078445 2.237089 23 H 3.345992 2.237032 1.078889 2.231250 3.343004 24 H 2.234881 1.078721 2.236054 3.346881 3.345200 25 C 1.078695 2.235177 3.345245 3.346618 2.234451 26 O 2.407363 3.698442 4.705660 4.417205 3.065366 27 C 2.160579 2.654711 4.027389 4.418018 3.516809 28 H 2.398729 2.428077 3.762411 4.373051 3.731103 29 H 2.658695 2.876659 4.273379 4.820390 4.037969 30 H 3.001344 3.695913 5.026215 5.272086 4.211422 31 Fe 2.080713 2.082393 2.082007 2.081142 2.079521 21 22 23 24 25 21 H 0.000000 22 H 2.694239 0.000000 23 H 4.351534 2.684081 0.000000 24 H 4.354110 4.354822 2.695899 0.000000 25 C 2.690353 4.356268 4.355711 2.691551 0.000000 26 O 2.995506 5.301881 5.752649 4.131601 1.472224 27 C 4.060915 5.477834 4.878158 2.536705 1.391387 28 H 4.424045 5.421701 4.475470 2.100252 2.033502 29 H 4.647397 5.890561 5.033090 2.531174 2.033502 30 H 4.542276 6.296652 5.906573 3.596305 2.033502 31 Fe 2.833132 2.833668 2.833819 2.841105 2.835677 26 27 28 29 30 26 O 0.000000 27 C 2.140968 0.000000 28 H 3.005871 1.090000 0.000000 29 H 2.771882 1.090000 1.779963 0.000000 30 H 2.001616 1.090000 1.779963 1.779963 0.000000 31 Fe 3.915008 3.515484 3.102594 4.255585 4.219366 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.299303 -0.325952 1.847885 2 6 0 -3.023077 -0.130157 0.370010 3 6 0 -1.874722 0.719196 -0.010754 4 6 0 -0.939466 1.382357 0.853623 5 6 0 0.005220 2.058574 0.040334 6 6 0 -0.330104 1.817783 -1.324202 7 6 0 -1.480800 0.993217 -1.359998 8 1 0 -1.984706 0.615571 -2.234448 9 1 0 0.216468 2.180011 -2.180875 10 1 0 0.845775 2.635350 0.393471 11 1 0 -0.944532 1.366232 1.931784 12 8 0 -3.737136 -0.638631 -0.475268 13 1 0 -4.116879 -1.033781 1.968849 14 1 0 -2.412168 -0.692051 2.370029 15 1 0 -3.577106 0.627601 2.306276 16 6 0 1.953733 -0.711845 0.052139 17 6 0 0.998247 -1.402270 0.850298 18 6 0 0.080765 -2.048946 -0.025578 19 6 0 0.467149 -1.758656 -1.363475 20 6 0 1.625760 -0.932350 -1.314904 21 1 0 2.149599 -0.525455 -2.165549 22 1 0 -0.044179 -2.086982 -2.254425 23 1 0 -0.776367 -2.634106 0.269233 24 1 0 0.966956 -1.419300 1.928431 25 6 0 2.770241 -0.109955 0.419052 26 8 0 3.880963 0.725963 -0.065695 27 6 0 2.847930 0.273762 1.754223 28 1 0 1.846178 0.477091 2.132708 29 1 0 3.300658 -0.528395 2.337045 30 1 0 3.457815 1.173192 1.838879 31 26 0 0.042786 0.007608 -0.347908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9033748 0.3629998 0.3487757 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1660.6486778838 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.19D-06 NBF= 581 NBsUse= 580 1.00D-06 EigRej= 6.09D-07 NBFU= 580 ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 4 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1956.03964091 A.U. after 24 cycles NFock= 24 Conv=0.58D-08 -V/T= 2.0012 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -256.06230 -30.00629 -25.89286 -25.87539 -25.87400 Alpha occ. eigenvalues -- -19.12604 -19.06901 -10.28115 -10.21959 -10.21843 Alpha occ. eigenvalues -- -10.21644 -10.21552 -10.21514 -10.21435 -10.21242 Alpha occ. eigenvalues -- -10.21178 -10.21123 -10.20437 -10.18976 -10.17692 Alpha occ. eigenvalues -- -10.14370 -3.44496 -2.24738 -2.20706 -2.20379 Alpha occ. eigenvalues -- -1.05947 -0.96644 -0.92496 -0.90723 -0.83367 Alpha occ. eigenvalues -- -0.78594 -0.76191 -0.75201 -0.73858 -0.71788 Alpha occ. eigenvalues -- -0.66368 -0.62574 -0.58942 -0.58166 -0.57543 Alpha occ. eigenvalues -- -0.56737 -0.51580 -0.49487 -0.48839 -0.46857 Alpha occ. eigenvalues -- -0.46700 -0.46533 -0.45752 -0.45016 -0.44301 Alpha occ. eigenvalues -- -0.43924 -0.42981 -0.42273 -0.42021 -0.41151 Alpha occ. eigenvalues -- -0.40334 -0.40087 -0.38018 -0.37929 -0.34478 Alpha occ. eigenvalues -- -0.32735 -0.31115 -0.30008 -0.28965 -0.28228 Alpha occ. eigenvalues -- -0.27080 -0.25542 -0.25030 -0.24034 -0.20668 Alpha virt. eigenvalues -- -0.10524 -0.06891 -0.05201 -0.03765 -0.02208 Alpha virt. eigenvalues -- -0.00005 0.00477 0.00915 0.01639 0.01812 Alpha virt. eigenvalues -- 0.02291 0.02651 0.03033 0.03244 0.03802 Alpha virt. eigenvalues -- 0.04551 0.04998 0.05513 0.05712 0.06231 Alpha virt. eigenvalues -- 0.06405 0.06562 0.06645 0.06768 0.08151 Alpha virt. eigenvalues -- 0.08853 0.09354 0.09592 0.09819 0.10302 Alpha virt. eigenvalues -- 0.10394 0.10771 0.11185 0.11712 0.12337 Alpha virt. eigenvalues -- 0.12882 0.13350 0.13673 0.14065 0.14168 Alpha virt. eigenvalues -- 0.14533 0.14893 0.15355 0.15865 0.16056 Alpha virt. eigenvalues -- 0.16327 0.16443 0.16603 0.16834 0.16926 Alpha virt. eigenvalues -- 0.17584 0.18123 0.18347 0.18581 0.19169 Alpha virt. eigenvalues -- 0.19345 0.19728 0.19952 0.20266 0.20494 Alpha virt. eigenvalues -- 0.21023 0.21215 0.21513 0.21652 0.22232 Alpha virt. eigenvalues -- 0.22534 0.22791 0.23099 0.23360 0.24125 Alpha virt. eigenvalues -- 0.24282 0.24322 0.24819 0.25035 0.25580 Alpha virt. eigenvalues -- 0.25716 0.26350 0.27238 0.27652 0.28143 Alpha virt. eigenvalues -- 0.28656 0.28896 0.29393 0.29935 0.30432 Alpha virt. eigenvalues -- 0.30619 0.31342 0.32146 0.32809 0.33369 Alpha virt. eigenvalues -- 0.34165 0.34722 0.35466 0.36016 0.36184 Alpha virt. eigenvalues -- 0.37305 0.37634 0.37819 0.38839 0.39136 Alpha virt. eigenvalues -- 0.39737 0.39910 0.40643 0.41425 0.42289 Alpha virt. eigenvalues -- 0.43430 0.43795 0.44724 0.45507 0.46211 Alpha virt. eigenvalues -- 0.46281 0.47514 0.48483 0.49067 0.49715 Alpha virt. eigenvalues -- 0.51316 0.52154 0.52924 0.53329 0.53689 Alpha virt. eigenvalues -- 0.55046 0.55598 0.56288 0.56635 0.57487 Alpha virt. eigenvalues -- 0.57791 0.58954 0.59318 0.59973 0.60546 Alpha virt. eigenvalues -- 0.60960 0.61080 0.61906 0.62133 0.62396 Alpha virt. eigenvalues -- 0.63014 0.63282 0.63359 0.64177 0.64858 Alpha virt. eigenvalues -- 0.65012 0.65679 0.66346 0.66661 0.67121 Alpha virt. eigenvalues -- 0.67482 0.67935 0.68096 0.68654 0.69727 Alpha virt. eigenvalues -- 0.69997 0.70497 0.71131 0.71535 0.72517 Alpha virt. eigenvalues -- 0.72894 0.73084 0.74426 0.74625 0.75290 Alpha virt. eigenvalues -- 0.75868 0.76185 0.76507 0.76992 0.77707 Alpha virt. eigenvalues -- 0.78878 0.80266 0.80856 0.81523 0.82859 Alpha virt. eigenvalues -- 0.83573 0.84490 0.84804 0.86086 0.87932 Alpha virt. eigenvalues -- 0.89495 0.90481 0.91062 0.91938 0.92869 Alpha virt. eigenvalues -- 0.95331 0.96070 0.97143 0.98535 0.99822 Alpha virt. eigenvalues -- 1.01845 1.02241 1.03506 1.03573 1.04277 Alpha virt. eigenvalues -- 1.04384 1.06250 1.07500 1.07932 1.09957 Alpha virt. eigenvalues -- 1.10728 1.11577 1.13294 1.13878 1.13938 Alpha virt. eigenvalues -- 1.14596 1.15597 1.16262 1.17687 1.17748 Alpha virt. eigenvalues -- 1.18612 1.19694 1.20801 1.21078 1.21891 Alpha virt. eigenvalues -- 1.22405 1.22942 1.23608 1.25947 1.26731 Alpha virt. eigenvalues -- 1.26886 1.27513 1.28200 1.28851 1.29695 Alpha virt. eigenvalues -- 1.30358 1.30506 1.30791 1.31455 1.32378 Alpha virt. eigenvalues -- 1.34489 1.35625 1.37076 1.37177 1.38234 Alpha virt. eigenvalues -- 1.38908 1.39633 1.39972 1.41062 1.41687 Alpha virt. eigenvalues -- 1.42452 1.42646 1.43128 1.44546 1.45642 Alpha virt. eigenvalues -- 1.45885 1.46369 1.47235 1.47878 1.49054 Alpha virt. eigenvalues -- 1.50142 1.50820 1.51306 1.52603 1.53489 Alpha virt. eigenvalues -- 1.54420 1.56385 1.57050 1.59025 1.62340 Alpha virt. eigenvalues -- 1.63199 1.63533 1.65591 1.68971 1.69891 Alpha virt. eigenvalues -- 1.70909 1.73592 1.74106 1.75021 1.76734 Alpha virt. eigenvalues -- 1.77371 1.79216 1.80030 1.81870 1.82735 Alpha virt. eigenvalues -- 1.83970 1.84489 1.86400 1.87287 1.88484 Alpha virt. eigenvalues -- 1.89001 1.92836 1.93955 1.95485 1.96905 Alpha virt. eigenvalues -- 1.98237 1.99485 2.00976 2.01509 2.02475 Alpha virt. eigenvalues -- 2.04447 2.06529 2.07733 2.08555 2.10234 Alpha virt. eigenvalues -- 2.11265 2.12866 2.13859 2.14750 2.16054 Alpha virt. eigenvalues -- 2.17052 2.17574 2.22914 2.23404 2.24647 Alpha virt. eigenvalues -- 2.26072 2.26857 2.27949 2.29520 2.30250 Alpha virt. eigenvalues -- 2.32161 2.34570 2.36532 2.37227 2.38057 Alpha virt. eigenvalues -- 2.39112 2.41362 2.42050 2.43342 2.46276 Alpha virt. eigenvalues -- 2.47590 2.47758 2.49680 2.50491 2.52705 Alpha virt. eigenvalues -- 2.54770 2.56990 2.59208 2.61955 2.62467 Alpha virt. eigenvalues -- 2.65162 2.66387 2.70941 2.72577 2.74600 Alpha virt. eigenvalues -- 2.75785 2.80273 2.80624 2.82979 2.83862 Alpha virt. eigenvalues -- 2.85127 2.86484 2.88537 2.90777 2.92834 Alpha virt. eigenvalues -- 2.94075 2.95155 2.95991 2.98498 2.99989 Alpha virt. eigenvalues -- 3.00349 3.02101 3.02898 3.05452 3.06818 Alpha virt. eigenvalues -- 3.08052 3.09729 3.11158 3.12084 3.14045 Alpha virt. eigenvalues -- 3.15122 3.15679 3.16575 3.18434 3.20684 Alpha virt. eigenvalues -- 3.21697 3.23607 3.24505 3.24798 3.26380 Alpha virt. eigenvalues -- 3.28247 3.30768 3.32459 3.33284 3.35478 Alpha virt. eigenvalues -- 3.36584 3.38315 3.38649 3.39925 3.41751 Alpha virt. eigenvalues -- 3.42890 3.46202 3.47265 3.48269 3.49017 Alpha virt. eigenvalues -- 3.49316 3.49367 3.51033 3.52099 3.52787 Alpha virt. eigenvalues -- 3.54784 3.55756 3.55891 3.56411 3.57895 Alpha virt. eigenvalues -- 3.58939 3.60953 3.60999 3.61407 3.62703 Alpha virt. eigenvalues -- 3.63689 3.64618 3.65239 3.65557 3.65813 Alpha virt. eigenvalues -- 3.66486 3.69164 3.69412 3.70042 3.70803 Alpha virt. eigenvalues -- 3.71593 3.72497 3.72907 3.74028 3.74849 Alpha virt. eigenvalues -- 3.75404 3.76497 3.78360 3.79077 3.79207 Alpha virt. eigenvalues -- 3.81662 3.82462 3.84010 3.85166 3.87068 Alpha virt. eigenvalues -- 3.88216 3.90259 3.93299 3.94179 3.94942 Alpha virt. eigenvalues -- 3.96867 3.97798 4.02174 4.02677 4.05831 Alpha virt. eigenvalues -- 4.07277 4.08772 4.11922 4.14111 4.16467 Alpha virt. eigenvalues -- 4.17271 4.18542 4.24057 4.24490 4.27415 Alpha virt. eigenvalues -- 4.29325 4.32356 4.38242 4.40377 4.46412 Alpha virt. eigenvalues -- 4.52195 4.55982 4.57281 4.63901 4.70615 Alpha virt. eigenvalues -- 4.74381 4.76718 4.82673 4.85033 5.08493 Alpha virt. eigenvalues -- 5.10291 5.12855 5.16803 5.32120 5.33614 Alpha virt. eigenvalues -- 5.39868 5.75404 6.00065 6.02033 6.05191 Alpha virt. eigenvalues -- 6.08666 6.11997 6.12534 6.30512 6.34427 Alpha virt. eigenvalues -- 6.35099 6.35879 6.38631 6.48342 6.51778 Alpha virt. eigenvalues -- 6.82576 6.85682 6.87663 6.93182 7.05313 Alpha virt. eigenvalues -- 7.06454 7.24048 7.24417 7.28824 7.44060 Alpha virt. eigenvalues -- 8.50982 8.59070 9.10853 23.82856 23.90463 Alpha virt. eigenvalues -- 23.96854 23.97953 23.99465 24.01903 24.03740 Alpha virt. eigenvalues -- 24.12794 24.17004 24.23981 24.28895 24.30428 Alpha virt. eigenvalues -- 24.33233 25.45408 26.94967 34.26386 34.32791 Alpha virt. eigenvalues -- 34.77208 50.04575 50.08862 147.78719 777.62721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.519453 -0.235594 0.372234 -0.068407 0.022435 -0.031297 2 C -0.235594 6.494620 -0.894103 -0.230607 0.378250 -0.591193 3 C 0.372234 -0.894103 9.506660 -0.955573 0.332889 0.299784 4 C -0.068407 -0.230607 -0.955573 9.854279 -1.815640 1.642840 5 C 0.022435 0.378250 0.332889 -1.815640 7.804534 -1.645391 6 C -0.031297 -0.591193 0.299784 1.642840 -1.645391 8.558600 7 C -0.123386 1.328062 -0.788438 -3.006373 2.517106 -3.261989 8 H -0.000584 -0.025584 -0.094016 0.002692 0.015556 -0.061215 9 H 0.000299 -0.000492 0.025643 0.002214 -0.062806 0.472804 10 H 0.000456 -0.005131 0.010092 -0.089697 0.483379 -0.056841 11 H -0.005942 0.008210 -0.063229 0.447127 -0.028211 0.006552 12 O -0.017094 0.360777 0.092249 -0.067374 0.022648 -0.022792 13 H 0.436365 -0.037125 -0.030527 0.008370 0.000622 -0.000145 14 H 0.408254 -0.045250 0.043279 -0.019593 -0.000155 -0.002092 15 H 0.403622 -0.045389 0.002997 -0.011888 0.004565 -0.001919 16 C -0.044358 -0.072285 -0.741942 0.255448 -0.514097 0.328284 17 C 0.046219 0.025299 0.742513 0.763283 -0.139971 0.175721 18 C -0.052590 0.043037 -0.883909 -0.066422 0.058276 -0.072075 19 C -0.023287 0.202592 0.621063 -0.049759 0.111148 -0.142305 20 C 0.016510 -0.323889 -1.112694 -0.278521 -0.135536 0.436838 21 H -0.000034 0.000938 0.002896 -0.007212 0.013344 -0.023304 22 H 0.000145 -0.003899 -0.004679 0.000476 -0.003764 0.004573 23 H -0.005663 0.008491 -0.003214 -0.007784 0.002958 -0.004894 24 H -0.000480 -0.002972 -0.010791 -0.012186 0.005160 -0.001365 25 C -0.008793 -0.027203 -0.096435 0.428262 -0.418766 0.357364 26 O -0.000092 0.001107 0.007467 -0.022922 0.031993 -0.019792 27 C -0.001408 -0.005867 -0.201480 0.071066 -0.076965 -0.049505 28 H 0.000659 0.002307 0.010632 0.008150 -0.044416 0.032984 29 H -0.000134 0.000242 0.002231 -0.005931 0.006412 -0.001383 30 H 0.000005 -0.000165 -0.001904 0.003960 0.001279 -0.004948 31 Fe -0.083269 -0.499738 -0.887299 -0.209366 -0.710004 0.012720 7 8 9 10 11 12 1 C -0.123386 -0.000584 0.000299 0.000456 -0.005942 -0.017094 2 C 1.328062 -0.025584 -0.000492 -0.005131 0.008210 0.360777 3 C -0.788438 -0.094016 0.025643 0.010092 -0.063229 0.092249 4 C -3.006373 0.002692 0.002214 -0.089697 0.447127 -0.067374 5 C 2.517106 0.015556 -0.062806 0.483379 -0.028211 0.022648 6 C -3.261989 -0.061215 0.472804 -0.056841 0.006552 -0.022792 7 C 13.159202 0.493744 -0.074610 -0.002384 0.008821 -0.047250 8 H 0.493744 0.502024 -0.001100 0.000018 -0.000008 0.003832 9 H -0.074610 -0.001100 0.517974 -0.000636 0.000045 0.000193 10 H -0.002384 0.000018 -0.000636 0.497302 -0.001276 0.000036 11 H 0.008821 -0.000008 0.000045 -0.001276 0.530946 0.000014 12 O -0.047250 0.003832 0.000193 0.000036 0.000014 8.150752 13 H 0.001652 -0.000008 -0.000000 -0.000000 -0.000015 0.003437 14 H 0.003623 0.000002 0.000001 0.000005 -0.001078 0.003393 15 H 0.016037 0.000014 -0.000000 -0.000009 -0.000299 0.000838 16 C -0.322513 -0.000001 -0.001483 0.002194 -0.016469 -0.003804 17 C -0.900118 -0.000165 -0.002995 -0.001687 -0.003241 -0.003190 18 C 0.044012 0.006906 -0.002341 0.002469 0.003949 -0.001228 19 C 0.406950 -0.015946 0.006283 -0.006921 0.001338 -0.018753 20 C -0.954121 0.002610 -0.022718 0.024868 -0.005283 0.008074 21 H 0.007845 0.000034 0.000893 -0.000038 0.000009 -0.000005 22 H -0.014658 0.000704 -0.000022 0.000010 -0.000001 -0.000043 23 H 0.017503 -0.000001 0.000012 0.000005 0.000035 0.000446 24 H 0.000081 0.000007 0.000005 0.000015 0.000462 0.000026 25 C -0.305097 -0.001815 0.002813 -0.006514 0.001886 -0.001346 26 O 0.006013 -0.000004 0.000162 0.000479 0.000093 -0.000000 27 C 0.106766 -0.000711 0.000003 -0.008449 -0.007499 -0.000358 28 H -0.024371 0.000010 -0.000026 0.001098 0.000553 0.000018 29 H -0.000518 0.000000 -0.000000 0.000023 0.000053 -0.000000 30 H 0.003240 -0.000000 0.000009 0.000009 -0.000013 -0.000000 31 Fe -1.856606 0.036361 0.012553 0.018248 0.007413 -0.012548 13 14 15 16 17 18 1 C 0.436365 0.408254 0.403622 -0.044358 0.046219 -0.052590 2 C -0.037125 -0.045250 -0.045389 -0.072285 0.025299 0.043037 3 C -0.030527 0.043279 0.002997 -0.741942 0.742513 -0.883909 4 C 0.008370 -0.019593 -0.011888 0.255448 0.763283 -0.066422 5 C 0.000622 -0.000155 0.004565 -0.514097 -0.139971 0.058276 6 C -0.000145 -0.002092 -0.001919 0.328284 0.175721 -0.072075 7 C 0.001652 0.003623 0.016037 -0.322513 -0.900118 0.044012 8 H -0.000008 0.000002 0.000014 -0.000001 -0.000165 0.006906 9 H -0.000000 0.000001 -0.000000 -0.001483 -0.002995 -0.002341 10 H -0.000000 0.000005 -0.000009 0.002194 -0.001687 0.002469 11 H -0.000015 -0.001078 -0.000299 -0.016469 -0.003241 0.003949 12 O 0.003437 0.003393 0.000838 -0.003804 -0.003190 -0.001228 13 H 0.507692 -0.023290 -0.021120 -0.000083 -0.000187 0.001316 14 H -0.023290 0.549220 -0.031416 -0.007474 0.018367 -0.020876 15 H -0.021120 -0.031416 0.530908 0.001790 -0.003894 0.002101 16 C -0.000083 -0.007474 0.001790 9.264202 -2.207425 0.820951 17 C -0.000187 0.018367 -0.003894 -2.207425 11.987637 -2.363005 18 C 0.001316 -0.020876 0.002101 0.820951 -2.363005 8.006444 19 C -0.001204 0.006669 -0.000206 -0.530091 1.899572 -1.693044 20 C 0.000400 -0.004455 -0.000295 0.778121 -4.423803 3.434219 21 H -0.000000 0.000001 0.000000 -0.057999 0.014819 0.007401 22 H 0.000002 -0.000007 0.000000 0.017425 -0.015598 -0.037323 23 H 0.000055 0.000410 0.000002 0.008150 -0.084451 0.476453 24 H 0.000002 -0.000155 0.000019 -0.060308 0.487223 -0.044736 25 C -0.000068 0.000497 0.000119 -0.819752 0.972732 -0.405322 26 O 0.000000 0.000001 0.000000 -0.100513 0.107724 0.022095 27 C -0.000008 0.000070 -0.000066 0.228674 -1.029128 -0.002258 28 H -0.000000 -0.000059 0.000007 -0.078281 0.105402 0.009408 29 H 0.000000 0.000002 0.000000 0.040110 -0.010933 0.023144 30 H 0.000000 -0.000000 -0.000000 -0.002605 -0.015996 -0.005774 31 Fe -0.000223 -0.014631 0.003803 -0.716410 0.456426 -1.027540 19 20 21 22 23 24 1 C -0.023287 0.016510 -0.000034 0.000145 -0.005663 -0.000480 2 C 0.202592 -0.323889 0.000938 -0.003899 0.008491 -0.002972 3 C 0.621063 -1.112694 0.002896 -0.004679 -0.003214 -0.010791 4 C -0.049759 -0.278521 -0.007212 0.000476 -0.007784 -0.012186 5 C 0.111148 -0.135536 0.013344 -0.003764 0.002958 0.005160 6 C -0.142305 0.436838 -0.023304 0.004573 -0.004894 -0.001365 7 C 0.406950 -0.954121 0.007845 -0.014658 0.017503 0.000081 8 H -0.015946 0.002610 0.000034 0.000704 -0.000001 0.000007 9 H 0.006283 -0.022718 0.000893 -0.000022 0.000012 0.000005 10 H -0.006921 0.024868 -0.000038 0.000010 0.000005 0.000015 11 H 0.001338 -0.005283 0.000009 -0.000001 0.000035 0.000462 12 O -0.018753 0.008074 -0.000005 -0.000043 0.000446 0.000026 13 H -0.001204 0.000400 -0.000000 0.000002 0.000055 0.000002 14 H 0.006669 -0.004455 0.000001 -0.000007 0.000410 -0.000155 15 H -0.000206 -0.000295 0.000000 0.000000 0.000002 0.000019 16 C -0.530091 0.778121 -0.057999 0.017425 0.008150 -0.060308 17 C 1.899572 -4.423803 0.014819 -0.015598 -0.084451 0.487223 18 C -1.693044 3.434219 0.007401 -0.037323 0.476453 -0.044736 19 C 7.897647 -3.681152 -0.062838 0.445744 -0.063486 0.008869 20 C -3.681152 15.942112 0.475098 -0.033431 -0.007007 0.029330 21 H -0.062838 0.475098 0.490838 -0.001871 0.000010 -0.000074 22 H 0.445744 -0.033431 -0.001871 0.525319 -0.001362 0.000055 23 H -0.063486 -0.007007 0.000010 -0.001362 0.513755 -0.001871 24 H 0.008869 0.029330 -0.000074 0.000055 -0.001871 0.512431 25 C 0.202860 -0.832670 -0.043188 0.004807 -0.002720 -0.009359 26 O -0.010331 -0.044145 0.002157 0.000056 0.000010 -0.001387 27 C -0.012191 0.249844 -0.004791 0.000314 -0.000007 -0.020074 28 H -0.002837 -0.027563 0.000013 0.000003 0.000051 -0.005219 29 H -0.006561 0.029707 0.000028 -0.000004 -0.000011 -0.000731 30 H 0.003490 -0.002539 0.000029 -0.000002 0.000002 0.000529 31 Fe 0.754186 -3.189615 0.044635 -0.004804 0.026530 -0.000089 25 26 27 28 29 30 1 C -0.008793 -0.000092 -0.001408 0.000659 -0.000134 0.000005 2 C -0.027203 0.001107 -0.005867 0.002307 0.000242 -0.000165 3 C -0.096435 0.007467 -0.201480 0.010632 0.002231 -0.001904 4 C 0.428262 -0.022922 0.071066 0.008150 -0.005931 0.003960 5 C -0.418766 0.031993 -0.076965 -0.044416 0.006412 0.001279 6 C 0.357364 -0.019792 -0.049505 0.032984 -0.001383 -0.004948 7 C -0.305097 0.006013 0.106766 -0.024371 -0.000518 0.003240 8 H -0.001815 -0.000004 -0.000711 0.000010 0.000000 -0.000000 9 H 0.002813 0.000162 0.000003 -0.000026 -0.000000 0.000009 10 H -0.006514 0.000479 -0.008449 0.001098 0.000023 0.000009 11 H 0.001886 0.000093 -0.007499 0.000553 0.000053 -0.000013 12 O -0.001346 -0.000000 -0.000358 0.000018 -0.000000 -0.000000 13 H -0.000068 0.000000 -0.000008 -0.000000 0.000000 0.000000 14 H 0.000497 0.000001 0.000070 -0.000059 0.000002 -0.000000 15 H 0.000119 0.000000 -0.000066 0.000007 0.000000 -0.000000 16 C -0.819752 -0.100513 0.228674 -0.078281 0.040110 -0.002605 17 C 0.972732 0.107724 -1.029128 0.105402 -0.010933 -0.015996 18 C -0.405322 0.022095 -0.002258 0.009408 0.023144 -0.005774 19 C 0.202860 -0.010331 -0.012191 -0.002837 -0.006561 0.003490 20 C -0.832670 -0.044145 0.249844 -0.027563 0.029707 -0.002539 21 H -0.043188 0.002157 -0.004791 0.000013 0.000028 0.000029 22 H 0.004807 0.000056 0.000314 0.000003 -0.000004 -0.000002 23 H -0.002720 0.000010 -0.000007 0.000051 -0.000011 0.000002 24 H -0.009359 -0.001387 -0.020074 -0.005219 -0.000731 0.000529 25 C 7.665050 0.686973 -0.316276 0.042977 -0.161582 -0.033307 26 O 0.686973 8.398936 -0.514207 0.031998 0.012013 -0.045760 27 C -0.316276 -0.514207 7.511513 0.244352 0.412322 0.481493 28 H 0.042977 0.031998 0.244352 0.668120 -0.033052 -0.038315 29 H -0.161582 0.012013 0.412322 -0.033052 0.575555 -0.022749 30 H -0.033307 -0.045760 0.481493 -0.038315 -0.022749 0.498667 31 Fe -1.051985 -0.015105 -0.568291 -0.000854 0.009669 0.008549 31 1 C -0.083269 2 C -0.499738 3 C -0.887299 4 C -0.209366 5 C -0.710004 6 C 0.012720 7 C -1.856606 8 H 0.036361 9 H 0.012553 10 H 0.018248 11 H 0.007413 12 O -0.012548 13 H -0.000223 14 H -0.014631 15 H 0.003803 16 C -0.716410 17 C 0.456426 18 C -1.027540 19 C 0.754186 20 C -3.189615 21 H 0.044635 22 H -0.004804 23 H 0.026530 24 H -0.000089 25 C -1.051985 26 O -0.015105 27 C -0.568291 28 H -0.000854 29 H 0.009669 30 H 0.008549 31 Fe 33.926404 Mulliken charges: 1 1 C -0.524244 2 C 0.192555 3 C 0.697602 4 C -0.562912 5 C -0.216833 6 C -0.334617 7 C -0.438226 8 H 0.136646 9 H 0.127322 10 H 0.138876 11 H 0.115058 12 O -0.450950 13 H 0.154088 14 H 0.136740 15 H 0.149680 16 C 0.552544 17 C -0.597151 18 C -0.283739 19 C -0.247502 20 C -0.348295 21 H 0.140365 22 H 0.121835 23 H 0.127594 24 H 0.127584 25 C 0.175855 26 O -0.535019 27 C -0.486880 28 H 0.096249 29 H 0.132078 30 H 0.172817 31 Fe 1.530879 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083736 2 C 0.192555 3 C 0.697602 4 C -0.447854 5 C -0.077958 6 C -0.207295 7 C -0.301579 12 O -0.450950 16 C 0.552544 17 C -0.469567 18 C -0.156144 19 C -0.125667 20 C -0.207930 25 C 0.175855 26 O -0.535019 27 C -0.085736 31 Fe 1.530879 Electronic spatial extent (au): = 3578.7327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6093 Y= -0.9251 Z= 1.8407 Tot= 4.1558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -145.3506 YY= -105.0208 ZZ= -97.4770 XY= -7.9833 XZ= -4.1733 YZ= -0.7264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4011 YY= 10.9287 ZZ= 18.4724 XY= -7.9833 XZ= -4.1733 YZ= -0.7264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -74.0509 YYY= -0.9304 ZZZ= -19.8936 XYY= -0.8700 XXY= -12.0251 XXZ= 36.6573 XZZ= -4.0530 YZZ= -1.0326 YYZ= -1.7625 XYZ= 3.2706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3745.3221 YYYY= -961.4946 ZZZZ= -811.8967 XXXY= -149.4887 XXXZ= -48.1947 YYYX= 54.4816 YYYZ= 1.6478 ZZZX= -9.1077 ZZZY= -1.6867 XXYY= -684.7102 XXZZ= -611.9546 YYZZ= -281.4805 XXYZ= -8.6581 YYXZ= 0.3327 ZZXY= 1.0517 N-N= 1.660648677884D+03 E-N=-7.941882976442D+03 KE= 1.953633826311D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075196 -0.000098216 0.000676830 2 6 -0.004631379 -0.000270572 -0.002281359 3 6 0.001238464 0.000562536 0.001938703 4 6 -0.000078553 -0.000973792 0.000424232 5 6 -0.003702826 -0.002849110 0.000817793 6 6 0.001448542 -0.000662180 0.000366832 7 6 -0.000401883 -0.000263287 -0.001058110 8 1 -0.000162067 0.000237300 0.000012156 9 1 0.000285821 0.000255138 -0.000352220 10 1 0.000337383 0.002037232 0.000522424 11 1 -0.000011345 -0.000121799 0.000068587 12 8 0.002630249 0.000389579 0.000093191 13 1 0.000148945 -0.000043090 0.000103054 14 1 0.000048518 -0.000039347 -0.000186800 15 1 0.000040057 0.000043651 -0.000020809 16 6 -0.631761921 0.015864562 0.124934265 17 6 -0.046329485 -0.006863881 -0.011516228 18 6 0.005412718 0.004013998 -0.008023680 19 6 0.008197724 0.003174656 0.008323424 20 6 -0.042019350 -0.001610575 0.024124211 21 1 0.002359987 0.000416814 -0.002236277 22 1 -0.000305309 0.000030379 -0.000086238 23 1 0.000046950 0.000760649 -0.000203905 24 1 -0.001447049 0.001267237 0.002627809 25 6 0.783198770 -0.021932019 -0.015621938 26 8 -0.116493383 0.018144486 0.004658515 27 6 0.031900412 -0.016352001 -0.093152092 28 1 0.002861229 -0.000138545 -0.012911394 29 1 0.001687881 0.000821236 -0.009642427 30 1 -0.004441041 0.003240810 -0.008701418 31 26 0.009866742 0.000958148 -0.003697132 ------------------------------------------------------------------- Cartesian Forces: Max 0.783198770 RMS 0.106685616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.709904540 RMS 0.045419026 Search for a local minimum. Step number 1 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00552 0.00804 0.01054 0.02203 0.02818 Eigenvalues --- 0.03011 0.03041 0.03129 0.03153 0.03271 Eigenvalues --- 0.03292 0.03388 0.03441 0.03500 0.03579 Eigenvalues --- 0.03624 0.03659 0.03766 0.03801 0.03807 Eigenvalues --- 0.03825 0.03873 0.04008 0.04214 0.04331 Eigenvalues --- 0.04663 0.04839 0.05207 0.05283 0.05517 Eigenvalues --- 0.05619 0.06181 0.06339 0.07206 0.07363 Eigenvalues --- 0.08335 0.08335 0.11064 0.11637 0.12053 Eigenvalues --- 0.12614 0.13292 0.13714 0.14006 0.14961 Eigenvalues --- 0.15769 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.22860 0.24422 Eigenvalues --- 0.24995 0.25000 0.25000 0.28733 0.28945 Eigenvalues --- 0.30312 0.30477 0.30739 0.34369 0.34441 Eigenvalues --- 0.34519 0.34737 0.34776 0.34813 0.34813 Eigenvalues --- 0.34813 0.34972 0.35027 0.35075 0.35475 Eigenvalues --- 0.35548 0.36129 0.36134 0.36138 0.36149 Eigenvalues --- 0.36153 0.36183 0.36201 0.36287 0.47078 Eigenvalues --- 0.96386 2.00065 RFO step: Lambda=-2.94791676D-01 EMin= 5.52134575D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.04673630 RMS(Int)= 0.00141420 Iteration 2 RMS(Cart)= 0.00159501 RMS(Int)= 0.00021020 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00021019 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86513 -0.00057 0.00000 -0.00061 -0.00061 2.86452 R2 2.05632 -0.00018 0.00000 -0.00018 -0.00018 2.05614 R3 2.06462 0.00006 0.00000 0.00007 0.00007 2.06469 R4 2.06712 -0.00001 0.00000 -0.00001 -0.00001 2.06711 R5 2.79341 0.00224 0.00000 0.00226 0.00226 2.79567 R6 2.30122 -0.00221 0.00000 -0.00114 -0.00114 2.30008 R7 2.71334 0.00170 0.00000 0.00110 0.00111 2.71445 R8 2.70615 0.00020 0.00000 0.00001 0.00001 2.70616 R9 3.91719 -0.00046 0.00000 -0.00038 -0.00038 3.91681 R10 2.67991 0.00140 0.00000 0.00059 0.00059 2.68050 R11 2.03768 -0.00007 0.00000 -0.00007 -0.00007 2.03761 R12 3.91790 -0.00070 0.00000 -0.00049 -0.00049 3.91741 R13 2.69402 0.00022 0.00000 -0.00049 -0.00050 2.69353 R14 2.03872 0.00035 0.00000 0.00035 0.00035 2.03907 R15 3.94523 -0.00176 0.00000 -0.00189 -0.00189 3.94334 R16 2.67601 0.00236 0.00000 0.00176 0.00176 2.67777 R17 2.03866 -0.00019 0.00000 -0.00019 -0.00019 2.03847 R18 3.94990 -0.00097 0.00000 -0.00086 -0.00086 3.94904 R19 2.03635 0.00013 0.00000 0.00013 0.00013 2.03648 R20 3.92639 -0.00069 0.00000 -0.00077 -0.00077 3.92562 R21 2.69026 0.02613 0.00000 0.02800 0.02805 2.71831 R22 2.68912 0.02297 0.00000 0.02488 0.02493 2.71406 R23 2.03844 0.70990 0.00000 0.20043 0.20043 2.23887 R24 3.93198 0.00878 0.00000 0.00965 0.00968 3.94165 R25 2.69053 -0.01156 0.00000 -0.01108 -0.01110 2.67944 R26 2.03849 -0.00286 0.00000 -0.00282 -0.00282 2.03567 R27 3.93515 0.00003 0.00000 -0.00184 -0.00188 3.93327 R28 2.68815 0.00352 0.00000 0.00252 0.00250 2.69065 R29 2.03881 0.00003 0.00000 0.00003 0.00003 2.03884 R30 3.93442 0.00413 0.00000 0.00674 0.00673 3.94116 R31 2.69080 -0.01011 0.00000 -0.00999 -0.01001 2.68079 R32 2.03797 0.00016 0.00000 0.00016 0.00016 2.03813 R33 3.93279 0.00448 0.00000 0.00734 0.00734 3.94013 R34 2.03843 -0.00104 0.00000 -0.00102 -0.00102 2.03740 R35 3.92973 0.00254 0.00000 0.00211 0.00208 3.93181 R36 2.78210 -0.09633 0.00000 -0.09611 -0.09611 2.68599 R37 2.62934 0.12633 0.00000 0.10695 0.10695 2.73629 R38 2.05980 0.00479 0.00000 0.00483 0.00483 2.06463 R39 2.05980 0.00593 0.00000 0.00598 0.00598 2.06578 R40 2.05980 -0.00638 0.00000 -0.00643 -0.00643 2.05337 A1 1.90630 -0.00010 0.00000 -0.00015 -0.00015 1.90615 A2 1.94033 0.00028 0.00000 0.00040 0.00040 1.94073 A3 1.92002 -0.00001 0.00000 -0.00002 -0.00002 1.91999 A4 1.91663 -0.00003 0.00000 -0.00003 -0.00003 1.91660 A5 1.90672 0.00001 0.00000 0.00000 0.00000 1.90673 A6 1.87344 -0.00014 0.00000 -0.00020 -0.00020 1.87324 A7 2.05648 0.00066 0.00000 0.00078 0.00078 2.05726 A8 2.11279 0.00132 0.00000 0.00157 0.00157 2.11436 A9 2.11373 -0.00198 0.00000 -0.00235 -0.00235 2.11138 A10 2.23487 -0.00036 0.00000 -0.00036 -0.00036 2.23451 A11 2.17285 0.00010 0.00000 0.00021 0.00021 2.17306 A12 2.16914 0.00051 0.00000 0.00033 0.00033 2.16947 A13 1.87511 0.00026 0.00000 0.00014 0.00014 1.87526 A14 1.88482 -0.00051 0.00000 -0.00043 -0.00043 1.88439 A15 2.20428 0.00002 0.00000 -0.00007 -0.00007 2.20421 A16 2.19405 0.00048 0.00000 0.00050 0.00050 2.19454 A17 2.17946 0.00032 0.00000 0.00010 0.00010 2.17957 A18 1.88777 0.00056 0.00000 0.00065 0.00065 1.88842 A19 2.19717 -0.00022 0.00000 -0.00015 -0.00015 2.19702 A20 2.19798 -0.00036 0.00000 -0.00053 -0.00052 2.19745 A21 2.17981 -0.00053 0.00000 -0.00128 -0.00128 2.17853 A22 1.88986 -0.00034 0.00000 -0.00031 -0.00030 1.88956 A23 2.19467 0.00011 0.00000 0.00009 0.00009 2.19476 A24 2.19831 0.00022 0.00000 0.00019 0.00019 2.19849 A25 2.17889 0.00008 0.00000 -0.00027 -0.00027 2.17862 A26 1.88718 0.00003 0.00000 -0.00006 -0.00006 1.88712 A27 2.17594 0.00046 0.00000 0.00066 0.00066 2.17659 A28 2.22001 -0.00049 0.00000 -0.00060 -0.00060 2.21941 A29 2.17967 0.00034 0.00000 0.00005 0.00005 2.17972 A30 1.88469 -0.01526 0.00000 -0.01822 -0.01814 1.86655 A31 2.19930 0.00995 0.00000 0.01299 0.01294 2.21224 A32 2.19899 0.00531 0.00000 0.00524 0.00521 2.20420 A33 2.17444 0.00352 0.00000 0.00435 0.00434 2.17878 A34 1.88375 0.00396 0.00000 0.00560 0.00558 1.88933 A35 2.19873 -0.00311 0.00000 -0.00402 -0.00398 2.19475 A36 2.20060 -0.00083 0.00000 -0.00153 -0.00155 2.19905 A37 2.18030 0.00035 0.00000 0.00027 0.00026 2.18056 A38 1.88690 0.00349 0.00000 0.00322 0.00319 1.89009 A39 2.20210 -0.00358 0.00000 -0.00292 -0.00289 2.19920 A40 2.19380 0.00008 0.00000 -0.00031 -0.00031 2.19348 A41 2.16948 0.00107 0.00000 0.00183 0.00184 2.17132 A42 1.88321 0.00385 0.00000 0.00380 0.00378 1.88698 A43 2.19702 -0.00038 0.00000 -0.00083 -0.00083 2.19619 A44 2.20266 -0.00347 0.00000 -0.00298 -0.00295 2.19971 A45 2.17104 0.00103 0.00000 0.00170 0.00171 2.17275 A46 1.88623 0.00396 0.00000 0.00560 0.00559 1.89182 A47 2.19838 -0.00377 0.00000 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1.29264 0.00111 0.00000 0.00191 0.00191 1.29455 D48 -1.31790 -0.00058 0.00000 -0.00115 -0.00115 -1.31904 D49 -0.73481 -0.00422 0.00000 -0.00440 -0.00439 -0.73920 D50 0.00463 0.00017 0.00000 0.00041 0.00041 0.00504 D51 -3.12622 0.00041 0.00000 0.00067 0.00067 -3.12555 D52 3.11912 -0.00040 0.00000 -0.00058 -0.00058 3.11854 D53 -0.01172 -0.00016 0.00000 -0.00032 -0.00032 -0.01204 D54 -2.76257 0.00020 0.00000 0.00007 0.00007 -2.76250 D55 2.75052 -0.00011 0.00000 -0.00015 -0.00015 2.75037 D56 0.72342 0.00159 0.00000 0.00199 0.00200 0.72542 D57 1.27537 0.00258 0.00000 0.00246 0.00243 1.27780 D58 -1.27777 0.00009 0.00000 0.00020 0.00020 -1.27757 D59 -0.72362 -0.00020 0.00000 -0.00061 -0.00061 -0.72422 D60 0.00158 -0.00475 0.00000 -0.00525 -0.00524 -0.00367 D61 -2.73918 -0.00053 0.00000 -0.00083 -0.00083 -2.74002 D62 2.78794 -0.00091 0.00000 -0.00106 -0.00106 2.78688 D63 1.34066 0.00471 0.00000 0.00633 0.00633 1.34700 D64 -1.24081 0.00317 0.00000 0.00367 0.00367 -1.23714 D65 -0.67720 -0.00040 0.00000 -0.00003 -0.00003 -0.67723 D66 0.04529 -0.00056 0.00000 -0.00104 -0.00104 0.04425 D67 0.77252 -0.00454 0.00000 -0.00519 -0.00519 0.76733 D68 0.00013 0.00156 0.00000 0.00260 0.00259 0.00272 D69 -3.12654 -0.00030 0.00000 -0.00084 -0.00084 -3.12738 D70 3.12080 0.00173 0.00000 0.00318 0.00318 3.12399 D71 -0.00586 -0.00013 0.00000 -0.00025 -0.00025 -0.00611 D72 0.00041 -0.00126 0.00000 -0.00204 -0.00203 -0.00162 D73 3.11901 -0.00031 0.00000 -0.00037 -0.00036 3.11866 D74 -3.12027 -0.00151 0.00000 -0.00274 -0.00274 -3.12301 D75 -0.00167 -0.00055 0.00000 -0.00107 -0.00106 -0.00273 D76 -3.11701 -0.00991 0.00000 -0.01526 -0.01446 -3.13146 D77 -0.21363 0.01131 0.00000 0.01720 0.01637 -0.19726 D78 -0.00000 -0.00992 0.00000 -0.01482 -0.01399 -0.01399 D79 2.90337 0.01130 0.00000 0.01765 0.01683 2.92021 D80 -1.55699 -0.00934 0.00000 -0.01381 -0.01297 -1.56996 D81 1.34638 0.01188 0.00000 0.01866 0.01785 1.36424 D82 -1.29418 0.00344 0.00000 0.00378 0.00378 -1.29039 D83 -0.70510 -0.00129 0.00000 -0.00252 -0.00252 -0.70762 D84 0.02040 -0.00190 0.00000 -0.00363 -0.00363 0.01677 D85 0.74695 -0.00277 0.00000 -0.00491 -0.00492 0.74204 D86 1.32692 -0.00685 0.00000 -0.01038 -0.01039 1.31654 D87 -2.76282 -0.00284 0.00000 -0.00531 -0.00531 -2.76813 D88 2.76096 -0.00198 0.00000 -0.00335 -0.00336 2.75760 D89 -0.00062 -0.00126 0.00000 -0.00216 -0.00218 -0.00280 D90 -3.11354 -0.00097 0.00000 -0.00160 -0.00160 -3.11515 D91 3.12603 0.00058 0.00000 0.00125 0.00124 3.12727 D92 0.01310 0.00087 0.00000 0.00181 0.00182 0.01492 D93 -0.72650 -0.00072 0.00000 -0.00039 -0.00040 -0.72690 D94 0.01867 0.00043 0.00000 0.00082 0.00081 0.01948 D95 0.74854 -0.00001 0.00000 0.00028 0.00027 0.74880 D96 1.35608 0.00002 0.00000 0.00049 0.00050 1.35658 D97 -1.34438 -0.00135 0.00000 -0.00152 -0.00152 -1.34590 D98 -2.76164 0.00036 0.00000 0.00103 0.00102 -2.76062 D99 2.76085 0.00462 0.00000 0.00541 0.00541 2.76626 D100 0.00087 0.00048 0.00000 0.00091 0.00091 0.00178 D101 -3.11567 0.00056 0.00000 0.00103 0.00104 -3.11463 D102 3.11397 0.00012 0.00000 0.00029 0.00028 3.11425 D103 -0.00257 0.00020 0.00000 0.00041 0.00041 -0.00216 D104 0.00151 -0.00020 0.00000 -0.00013 -0.00014 0.00137 D105 0.74227 -0.00008 0.00000 -0.00028 -0.00028 0.74199 D106 1.34130 -0.00064 0.00000 -0.00107 -0.00108 1.34022 D107 -1.33970 -0.00016 0.00000 -0.00003 -0.00002 -1.33972 D108 -0.74047 -0.00005 0.00000 -0.00011 -0.00011 -0.74059 D109 2.76597 -0.00074 0.00000 -0.00086 -0.00086 2.76510 D110 -2.75669 0.00453 0.00000 0.00490 0.00488 -2.75181 D111 -0.00079 0.00048 0.00000 0.00070 0.00072 -0.00008 D112 -3.11940 -0.00041 0.00000 -0.00089 -0.00088 -3.12028 D113 3.11565 0.00046 0.00000 0.00062 0.00062 3.11627 D114 -0.00296 -0.00043 0.00000 -0.00098 -0.00098 -0.00394 D115 0.71692 0.00007 0.00000 -0.00010 -0.00009 0.71682 D116 1.29179 -0.00021 0.00000 -0.00096 -0.00096 1.29083 D117 -1.30694 0.00065 0.00000 0.00117 0.00117 -1.30577 D118 -0.73522 -0.00009 0.00000 -0.00003 -0.00003 -0.73524 D119 -0.01368 0.00039 0.00000 0.00023 0.00023 -0.01345 D120 -2.76484 0.00137 0.00000 0.00164 0.00164 -2.76320 D121 2.75842 -0.00520 0.00000 -0.00554 -0.00553 2.75290 D122 1.28996 0.00210 0.00000 0.00274 0.00275 1.29272 D123 -1.27233 0.00206 0.00000 0.00288 0.00289 -1.26944 D124 -0.71315 0.00110 0.00000 0.00167 0.00167 -0.71148 D125 0.00922 0.00030 0.00000 0.00071 0.00072 0.00993 D126 0.72719 0.00150 0.00000 0.00194 0.00194 0.72913 D127 -2.76142 -0.00462 0.00000 -0.00460 -0.00460 -2.76602 D128 2.76168 -0.00019 0.00000 -0.00035 -0.00034 2.76134 D129 -0.63397 0.00561 0.00000 0.00553 0.00445 -0.62952 D130 1.46042 0.00330 0.00000 0.00157 0.00047 1.46089 D131 -2.72837 0.00181 0.00000 -0.00098 -0.00214 -2.73051 D132 2.35715 -0.00166 0.00000 0.00121 0.00236 2.35951 D133 -1.83164 -0.00397 0.00000 -0.00275 -0.00163 -1.83326 D134 0.26276 -0.00545 0.00000 -0.00530 -0.00424 0.25852 Item Value Threshold Converged? Maximum Force 0.709905 0.000450 NO RMS Force 0.045419 0.000300 NO Maximum Displacement 0.334802 0.001800 NO RMS Displacement 0.046714 0.001200 NO Predicted change in Energy=-1.427292D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028705 -0.012268 0.009904 2 6 0 -0.021503 -0.013793 1.525726 3 6 0 1.289533 -0.008807 2.211140 4 6 0 2.597636 0.026940 1.618769 5 6 0 3.552532 0.045852 2.667503 6 6 0 2.851379 0.027288 3.908338 7 6 0 1.461728 -0.002079 3.632772 8 1 0 0.656102 -0.007698 4.348509 9 1 0 3.302490 0.058933 4.887683 10 1 0 4.623785 0.091843 2.546634 11 1 0 2.820279 0.045075 0.563904 12 8 0 -1.059906 -0.040058 2.160142 13 1 0 -1.054914 0.065631 -0.343232 14 1 0 0.563421 0.815687 -0.387110 15 1 0 0.413101 -0.939093 -0.367391 16 6 0 3.461225 3.430776 2.658480 17 6 0 2.465999 3.415634 1.619980 18 6 0 1.187037 3.380522 2.231090 19 6 0 1.366718 3.369619 3.643495 20 6 0 2.759499 3.400394 3.911228 21 1 0 3.216701 3.382297 4.887466 22 1 0 0.580054 3.320632 4.379695 23 1 0 0.239387 3.339199 1.716999 24 1 0 2.661655 3.418725 0.560673 25 6 0 4.637008 3.442984 2.513443 26 8 0 5.739564 3.448323 3.410446 27 6 0 5.280647 3.207190 1.237991 28 1 0 4.732946 2.456687 0.663147 29 1 0 5.309789 4.133836 0.658779 30 1 0 6.298152 2.858075 1.391288 31 26 0 2.295502 1.706542 2.795629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515839 0.000000 3 C 2.565775 1.479403 0.000000 4 C 3.080202 2.621108 1.436424 0.000000 5 C 4.459984 3.752458 2.309203 1.418459 0.000000 6 C 4.847085 3.732557 2.306761 2.303587 1.425354 7 C 3.917482 2.576773 1.432039 2.312432 2.303368 8 H 4.392320 2.902980 2.229257 3.349961 3.349322 9 H 5.907170 4.728317 3.349697 3.344196 2.234255 10 H 5.300141 4.757323 3.352599 2.229445 1.079031 11 H 2.902914 3.000715 2.249327 1.078257 2.227403 12 O 2.384884 1.217150 2.350201 3.697998 4.641054 13 H 1.088062 2.137112 3.467966 4.146331 5.503950 14 H 1.092586 2.165437 2.820981 2.963731 4.342590 15 H 1.093868 2.151500 2.877913 3.106484 4.476240 16 C 5.572174 5.027682 4.092321 3.662360 3.386167 17 C 4.535019 4.237631 3.668833 3.391250 3.692328 18 C 4.233524 3.671442 3.390938 3.689341 4.111696 19 C 5.156292 4.226060 3.670335 4.097337 4.096067 20 C 5.885632 5.008120 4.083351 4.081882 3.664519 21 H 6.770992 5.772408 4.730358 4.725044 4.021553 22 H 5.529365 4.430056 4.036230 4.747816 4.742510 23 H 3.770727 3.368561 3.543463 4.067191 4.767234 24 H 4.394667 4.462381 4.044099 3.553571 4.075373 25 C 6.322606 5.884439 4.817867 4.077847 3.569360 26 O 7.537394 6.980567 5.761325 4.978723 4.112406 27 C 6.329480 6.210501 5.217149 4.178221 3.876073 28 H 5.403312 5.426979 4.509106 3.372896 3.350066 29 H 6.790489 6.810074 5.977773 5.014374 4.882062 30 H 7.083517 6.942892 5.829017 4.664857 4.132282 31 Fe 4.014537 3.152891 2.072685 2.073005 2.086728 6 7 8 9 10 6 C 0.000000 7 C 1.417014 0.000000 8 H 2.239245 1.077657 0.000000 9 H 1.078712 2.228661 2.701578 0.000000 10 H 2.236030 3.344716 4.358804 2.688385 0.000000 11 H 3.344626 3.356462 4.360010 4.350608 2.680679 12 O 4.284726 2.920397 2.781130 5.145852 5.698344 13 H 5.773772 4.706026 4.994536 6.808046 6.371784 14 H 4.930233 4.199423 4.807561 5.991546 5.061359 15 H 5.016069 4.240155 4.813134 6.079509 5.223431 16 C 3.676655 4.090444 4.748475 4.045228 3.537305 17 C 4.106823 4.091535 4.737067 4.758681 4.069682 18 C 4.102119 3.671806 4.030557 4.750325 4.767202 19 C 3.666816 3.373053 3.522540 4.031856 4.749253 20 C 3.374359 3.652201 4.028720 3.523303 4.035367 21 H 3.514007 4.013501 4.282430 3.324472 4.276268 22 H 4.028301 3.517904 3.329344 4.278831 5.489713 23 H 4.753233 4.040847 4.277875 5.495087 5.518746 24 H 4.769141 4.751792 5.487288 5.515604 4.343056 25 C 4.098925 4.817029 5.578736 4.343934 3.351331 26 O 4.504774 5.500417 6.218170 4.428264 3.641029 27 C 4.810808 5.533401 6.434069 5.210075 3.442296 28 H 4.469177 5.056191 6.022935 5.063806 3.025215 29 H 5.785080 6.384200 7.240388 6.206264 4.513569 30 H 5.121440 6.049441 6.985023 5.388318 3.433711 31 Fe 2.089741 2.077348 2.835082 2.846987 2.844320 11 12 13 14 15 11 H 0.000000 12 O 4.196553 0.000000 13 H 3.980004 2.505609 0.000000 14 H 2.567426 3.139425 1.784241 0.000000 15 H 2.762318 3.060463 1.779079 1.761318 0.000000 16 C 4.032497 5.721509 6.382005 4.950917 6.127211 17 C 3.549856 4.966446 5.241521 3.795778 5.208424 18 C 4.070896 4.093184 4.758359 3.717829 5.100015 19 C 4.759129 4.440128 5.716172 4.838763 5.963354 20 C 4.739877 5.430550 6.615952 5.475324 6.530184 21 H 5.476074 6.118838 7.523773 6.438053 7.358540 22 H 5.505283 4.348577 5.964410 5.384928 6.380278 23 H 4.340724 3.647454 4.078727 3.301574 4.762210 24 H 3.377379 5.326491 5.086567 3.475153 4.990780 25 C 4.318216 6.686646 7.208680 5.648894 6.733735 26 O 5.311038 7.743698 8.467445 6.938635 7.867190 27 C 4.062853 7.183147 7.246308 5.532852 6.592565 28 H 3.079613 6.483198 6.342654 4.602266 5.590562 29 H 4.787967 7.761991 7.619958 5.884896 7.124969 30 H 4.548971 7.945523 8.054432 6.342017 7.221168 31 Fe 2.831336 3.835782 4.875482 3.731428 4.532937 16 17 18 19 20 16 C 0.000000 17 C 1.438467 0.000000 18 C 2.314545 1.417897 0.000000 19 C 2.315374 2.303291 1.423830 0.000000 20 C 1.436217 2.310020 2.301281 1.418615 0.000000 21 H 2.242882 3.352779 3.343033 2.229363 1.078147 22 H 3.357955 3.343926 2.233498 1.078532 2.230651 23 H 3.357829 2.230034 1.078905 2.232305 3.342057 24 H 2.245051 1.077229 2.228509 3.344109 3.352033 25 C 1.184757 2.347830 3.462070 3.460809 2.341080 26 O 2.399289 3.731363 4.703295 4.379759 3.022228 27 C 2.319067 2.848088 4.215914 4.596919 3.679634 28 H 2.558804 2.640863 3.985648 4.587745 3.916006 29 H 2.812523 3.086562 4.476241 5.004035 4.197658 30 H 3.159417 3.879249 5.205931 5.445471 4.377930 31 Fe 2.085834 2.081397 2.085571 2.085027 2.080622 21 22 23 24 25 21 H 0.000000 22 H 2.685803 0.000000 23 H 4.349495 2.684464 0.000000 24 H 4.362401 4.350588 2.685293 0.000000 25 C 2.767118 4.467297 4.470365 2.777754 0.000000 26 O 2.924172 5.251313 5.756007 4.194712 1.421363 27 C 4.196332 5.654975 5.065686 2.713415 1.447980 28 H 4.582644 5.639649 4.699096 2.286102 2.098948 29 H 4.777826 6.072636 5.240253 2.744744 2.090380 30 H 4.689713 6.468476 6.086559 3.772049 2.088240 31 Fe 2.834174 2.838540 2.838418 2.839132 2.928739 26 27 28 29 30 26 O 0.000000 27 C 2.233453 0.000000 28 H 3.089382 1.092556 0.000000 29 H 2.868154 1.093164 1.773583 0.000000 30 H 2.176560 1.086599 1.772335 1.772285 0.000000 31 Fe 3.908115 3.686363 3.324354 4.420838 4.395385 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.308778 -0.114837 1.883735 2 6 0 -3.036228 -0.074534 0.393145 3 6 0 -1.882221 0.722499 -0.077643 4 6 0 -0.938022 1.463843 0.711160 5 6 0 0.008643 2.044737 -0.171118 6 6 0 -0.333980 1.668071 -1.502420 7 6 0 -1.491798 0.852865 -1.449251 8 1 0 -2.001587 0.391214 -2.278913 9 1 0 0.212200 1.935418 -2.393394 10 1 0 0.856145 2.646826 0.117911 11 1 0 -0.938720 1.558494 1.785255 12 8 0 -3.755498 -0.660956 -0.394392 13 1 0 -4.131171 -0.799982 2.078990 14 1 0 -2.422789 -0.431980 2.438882 15 1 0 -3.577925 0.883002 2.242101 16 6 0 1.942466 -0.719541 0.120814 17 6 0 0.968160 -1.327375 0.987102 18 6 0 0.050542 -2.051344 0.184432 19 6 0 0.434762 -1.902592 -1.178484 20 6 0 1.594489 -1.086817 -1.223336 21 1 0 2.115409 -0.776080 -2.114675 22 1 0 -0.082232 -2.317702 -2.029149 23 1 0 -0.809265 -2.597695 0.539776 24 1 0 0.936557 -1.236950 2.060064 25 6 0 2.847785 -0.028353 0.446862 26 8 0 3.875598 0.648371 -0.264416 27 6 0 2.988282 0.516662 1.780978 28 1 0 2.011424 0.776130 2.195830 29 1 0 3.458319 -0.220878 2.436804 30 1 0 3.607711 1.409098 1.757203 31 26 0 0.028481 -0.034536 -0.346234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8924359 0.3566314 0.3440221 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1649.4035262224 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.08D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998499 0.054533 -0.004279 0.002598 Ang= 6.28 deg. ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -1956.18304331 A.U. after 19 cycles NFock= 19 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076905 -0.000097989 0.000479775 2 6 -0.002710401 -0.000198668 -0.001315979 3 6 0.001144143 0.000439321 0.001017971 4 6 -0.000493773 -0.000699025 0.000824822 5 6 -0.002742118 -0.002275305 0.000611654 6 6 0.000700429 -0.000532028 0.000131356 7 6 0.000204398 -0.000161499 -0.000964200 8 1 -0.000117642 0.000153592 -0.000062885 9 1 0.000270316 0.000253154 -0.000280308 10 1 0.000109513 0.001535332 0.000529589 11 1 -0.000024989 -0.000169035 0.000034881 12 8 0.001352208 0.000318955 0.000089729 13 1 0.000063014 -0.000029324 0.000037191 14 1 0.000023848 -0.000023195 -0.000097570 15 1 0.000018225 0.000021245 -0.000011285 16 6 -0.320545413 0.008707705 0.066042721 17 6 -0.020123257 -0.004794218 -0.003751422 18 6 0.002407852 0.002476620 -0.004358908 19 6 0.005115782 0.002477235 0.004442569 20 6 -0.021628872 -0.001370980 0.011136952 21 1 0.002289618 0.000388937 -0.001763541 22 1 -0.000166219 0.000014981 -0.000165069 23 1 0.000050202 0.000426255 -0.000135874 24 1 -0.000171512 0.000672678 0.000241380 25 6 0.453789508 -0.021625240 0.025092282 26 8 -0.111893451 0.011798026 -0.032699007 27 6 0.005128012 -0.003297013 -0.048128787 28 1 0.000685059 0.001109082 -0.007222402 29 1 0.000707110 0.000044875 -0.005559382 30 1 -0.001902566 0.002633511 -0.000788714 31 26 0.008384069 0.001802016 -0.003407539 ------------------------------------------------------------------- Cartesian Forces: Max 0.453789508 RMS 0.059715616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.352274721 RMS 0.023482023 Search for a local minimum. Step number 2 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.43D-01 DEPred=-1.43D-01 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1172D-01 Trust test= 1.00D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06847570 RMS(Int)= 0.01315910 Iteration 2 RMS(Cart)= 0.03009926 RMS(Int)= 0.00105480 Iteration 3 RMS(Cart)= 0.00020816 RMS(Int)= 0.00104468 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00104468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86452 -0.00041 -0.00123 0.00000 -0.00123 2.86330 R2 2.05614 -0.00007 -0.00036 0.00000 -0.00036 2.05578 R3 2.06469 0.00003 0.00013 0.00000 0.00013 2.06482 R4 2.06711 -0.00000 -0.00002 0.00000 -0.00002 2.06709 R5 2.79567 0.00141 0.00452 0.00000 0.00452 2.80019 R6 2.30008 -0.00111 -0.00228 0.00000 -0.00228 2.29780 R7 2.71445 0.00032 0.00221 0.00000 0.00223 2.71668 R8 2.70616 -0.00024 0.00002 0.00000 0.00001 2.70617 R9 3.91681 -0.00008 -0.00077 0.00000 -0.00078 3.91603 R10 2.68050 0.00055 0.00118 0.00000 0.00118 2.68168 R11 2.03761 -0.00004 -0.00014 0.00000 -0.00014 2.03747 R12 3.91741 -0.00026 -0.00099 0.00000 -0.00100 3.91641 R13 2.69353 -0.00048 -0.00099 0.00000 -0.00101 2.69251 R14 2.03907 0.00012 0.00070 0.00000 0.00070 2.03977 R15 3.94334 -0.00098 -0.00378 0.00000 -0.00376 3.93958 R16 2.67777 0.00079 0.00352 0.00000 0.00353 2.68130 R17 2.03847 -0.00013 -0.00038 0.00000 -0.00038 2.03809 R18 3.94904 -0.00034 -0.00173 0.00000 -0.00173 3.94731 R19 2.03648 0.00005 0.00025 0.00000 0.00025 2.03673 R20 3.92562 -0.00034 -0.00153 0.00000 -0.00153 3.92408 R21 2.71831 0.01063 0.05611 0.00000 0.05644 2.77475 R22 2.71406 0.00941 0.04987 0.00000 0.05019 2.76425 R23 2.23887 0.35227 0.40086 0.00000 0.40086 2.63972 R24 3.94165 0.00209 0.01935 0.00000 0.01948 3.96113 R25 2.67944 -0.00545 -0.02220 0.00000 -0.02229 2.65715 R26 2.03567 -0.00027 -0.00564 0.00000 -0.00564 2.03003 R27 3.93327 -0.00057 -0.00376 0.00000 -0.00398 3.92929 R28 2.69065 0.00195 0.00500 0.00000 0.00489 2.69554 R29 2.03884 0.00001 0.00006 0.00000 0.00006 2.03890 R30 3.94116 0.00248 0.01347 0.00000 0.01344 3.95460 R31 2.68079 -0.00569 -0.02001 0.00000 -0.02011 2.66068 R32 2.03813 0.00001 0.00033 0.00000 0.00033 2.03845 R33 3.94013 0.00267 0.01468 0.00000 0.01470 3.95483 R34 2.03740 -0.00063 -0.00204 0.00000 -0.00204 2.03536 R35 3.93181 0.00058 0.00416 0.00000 0.00400 3.93581 R36 2.68599 -0.10739 -0.19222 0.00000 -0.19222 2.49376 R37 2.73629 0.05632 0.21389 0.00000 0.21389 2.95018 R38 2.06463 0.00269 0.00966 0.00000 0.00966 2.07429 R39 2.06578 0.00300 0.01196 0.00000 0.01196 2.07774 R40 2.05337 -0.00274 -0.01285 0.00000 -0.01285 2.04052 A1 1.90615 -0.00004 -0.00030 0.00000 -0.00030 1.90586 A2 1.94073 0.00015 0.00080 0.00000 0.00080 1.94153 A3 1.91999 -0.00001 -0.00005 0.00000 -0.00005 1.91994 A4 1.91660 -0.00002 -0.00006 0.00000 -0.00006 1.91654 A5 1.90673 -0.00000 0.00001 0.00000 0.00001 1.90674 A6 1.87324 -0.00007 -0.00041 0.00000 -0.00041 1.87283 A7 2.05726 0.00032 0.00157 0.00000 0.00157 2.05883 A8 2.11436 0.00074 0.00314 0.00000 0.00314 2.11751 A9 2.11138 -0.00106 -0.00471 0.00000 -0.00471 2.10667 A10 2.23451 -0.00016 -0.00072 0.00000 -0.00072 2.23379 A11 2.17306 0.00010 0.00043 0.00000 0.00043 2.17350 A12 2.16947 0.00018 0.00066 0.00000 0.00066 2.17013 A13 1.87526 0.00006 0.00028 0.00000 0.00027 1.87553 A14 1.88439 -0.00034 -0.00086 0.00000 -0.00084 1.88355 A15 2.20421 0.00005 -0.00014 0.00000 -0.00015 2.20407 A16 2.19454 0.00029 0.00099 0.00000 0.00098 2.19552 A17 2.17957 0.00007 0.00021 0.00000 0.00020 2.17977 A18 1.88842 0.00044 0.00130 0.00000 0.00127 1.88969 A19 2.19702 -0.00006 -0.00030 0.00000 -0.00030 2.19672 A20 2.19745 -0.00039 -0.00105 0.00000 -0.00103 2.19642 A21 2.17853 -0.00057 -0.00257 0.00000 -0.00256 2.17597 A22 1.88956 -0.00035 -0.00060 0.00000 -0.00057 1.88899 A23 2.19476 0.00012 0.00018 0.00000 0.00017 2.19493 A24 2.19849 0.00022 0.00037 0.00000 0.00035 2.19884 A25 2.17862 -0.00009 -0.00054 0.00000 -0.00054 2.17808 A26 1.88712 0.00019 -0.00012 0.00000 -0.00013 1.88699 A27 2.17659 0.00003 0.00131 0.00000 0.00131 2.17790 A28 2.21941 -0.00022 -0.00120 0.00000 -0.00118 2.21823 A29 2.17972 0.00002 0.00011 0.00000 0.00011 2.17983 A30 1.86655 -0.00609 -0.03627 0.00000 -0.03577 1.83078 A31 2.21224 0.00359 0.02588 0.00000 0.02554 2.23778 A32 2.20420 0.00251 0.01042 0.00000 0.01025 2.21445 A33 2.17878 0.00092 0.00867 0.00000 0.00860 2.18737 A34 1.88933 0.00143 0.01115 0.00000 0.01101 1.90034 A35 2.19475 -0.00099 -0.00797 0.00000 -0.00776 2.18698 A36 2.19905 -0.00042 -0.00310 0.00000 -0.00319 2.19586 A37 2.18056 0.00003 0.00051 0.00000 0.00046 2.18102 A38 1.89009 0.00131 0.00638 0.00000 0.00623 1.89632 A39 2.19920 -0.00146 -0.00579 0.00000 -0.00562 2.19359 A40 2.19348 0.00014 -0.00063 0.00000 -0.00065 2.19284 A41 2.17132 0.00073 0.00368 0.00000 0.00370 2.17502 A42 1.88698 0.00174 0.00755 0.00000 0.00739 1.89437 A43 2.19619 -0.00016 -0.00166 0.00000 -0.00165 2.19454 A44 2.19971 -0.00159 -0.00590 0.00000 -0.00574 2.19396 A45 2.17275 0.00069 0.00341 0.00000 0.00345 2.17620 A46 1.89182 0.00161 0.01118 0.00000 0.01111 1.90293 A47 2.19317 -0.00161 -0.01042 0.00000 -0.01027 2.18290 A48 2.19798 0.00001 -0.00069 0.00000 -0.00078 2.19720 A49 2.17294 0.00022 0.00131 0.00000 0.00124 2.17418 A50 2.33590 -0.06305 -0.24607 0.00000 -0.24723 2.08866 A51 2.14993 0.00514 0.05859 0.00000 0.05869 2.20862 A52 1.78411 0.05876 0.19159 0.00000 0.19265 1.97675 A53 1.93102 0.00791 0.04077 0.00000 0.04006 1.97108 A54 1.91828 0.00423 0.01529 0.00000 0.01498 1.93325 A55 1.92228 -0.00133 0.02330 0.00000 0.02266 1.94494 A56 1.89323 -0.00696 -0.03481 0.00000 -0.03518 1.85805 A57 1.89964 -0.00147 -0.02198 0.00000 -0.02293 1.87672 A58 1.89878 -0.00267 -0.02370 0.00000 -0.02391 1.87487 A59 1.17713 0.00023 0.00120 0.00000 0.00121 1.17834 A60 1.17475 0.00030 0.00124 0.00000 0.00124 1.17598 A61 2.78426 -0.00001 -0.00092 0.00000 -0.00101 2.78325 A62 2.16523 -0.00166 -0.00780 0.00000 -0.00773 2.15750 A63 1.90708 -0.00029 -0.00170 0.00000 -0.00171 1.90537 A64 2.16348 -0.00018 -0.00181 0.00000 -0.00183 2.16165 A65 2.77399 -0.00228 -0.00990 0.00000 -0.00984 2.76415 A66 1.17281 0.00033 0.00113 0.00000 0.00111 1.17393 A67 1.18193 0.00015 0.00112 0.00000 0.00112 1.18306 A68 2.15434 -0.00062 -0.00476 0.00000 -0.00482 2.14952 A69 1.90996 -0.00020 -0.00033 0.00000 -0.00023 1.90973 A70 2.18232 -0.00013 0.00054 0.00000 0.00054 2.18286 A71 2.79945 -0.00006 -0.00079 0.00000 -0.00080 2.79865 A72 2.76933 0.00213 0.00904 0.00000 0.00901 2.77834 A73 1.17228 0.00013 0.00123 0.00000 0.00124 1.17352 A74 1.89354 -0.00102 -0.00694 0.00000 -0.00700 1.88654 A75 2.17664 0.00152 0.00748 0.00000 0.00753 2.18417 A76 2.80030 0.00026 0.00240 0.00000 0.00240 2.80270 A77 2.76004 -0.00025 -0.00046 0.00000 -0.00045 2.75959 A78 2.14895 0.00121 0.00539 0.00000 0.00541 2.15436 A79 2.15389 -0.00105 -0.00596 0.00000 -0.00599 2.14790 A80 2.78992 0.00212 0.01062 0.00000 0.01062 2.80054 A81 2.76656 -0.00026 -0.00282 0.00000 -0.00282 2.76374 A82 2.14471 -0.00029 -0.00126 0.00000 -0.00124 2.14347 A83 1.88533 -0.00039 -0.00143 0.00000 -0.00133 1.88401 A84 2.76718 -0.00040 -0.00223 0.00000 -0.00229 2.76490 A85 2.78154 -0.00238 -0.01156 0.00000 -0.01153 2.77001 A86 2.16029 -0.00041 -0.00340 0.00000 -0.00341 2.15688 A87 1.88956 -0.00024 -0.00216 0.00000 -0.00217 1.88739 A88 2.14485 -0.00161 -0.00730 0.00000 -0.00721 2.13764 A89 1.17639 0.00121 0.00825 0.00000 0.00831 1.18470 A90 1.17704 0.00090 0.00704 0.00000 0.00710 1.18414 A91 1.17149 -0.00059 -0.00302 0.00000 -0.00313 1.16837 A92 1.17678 0.00191 0.00832 0.00000 0.00796 1.18474 A93 1.17041 -0.00060 -0.00304 0.00000 -0.00314 1.16726 D1 -3.06171 -0.00003 -0.00019 0.00000 -0.00019 -3.06190 D2 0.10015 -0.00003 -0.00017 0.00000 -0.00017 0.09997 D3 -0.94389 0.00001 0.00004 0.00000 0.00004 -0.94385 D4 2.21796 0.00001 0.00007 0.00000 0.00007 2.21803 D5 1.12890 0.00000 0.00001 0.00000 0.00001 1.12891 D6 -1.99242 0.00000 0.00003 0.00000 0.00003 -1.99240 D7 0.02604 0.00024 0.00124 0.00000 0.00124 0.02728 D8 3.13529 0.00017 0.00080 0.00000 0.00081 3.13609 D9 1.59819 0.00010 0.00060 0.00000 0.00060 1.59879 D10 -3.13578 0.00026 0.00131 0.00000 0.00131 -3.13446 D11 -0.02653 0.00019 0.00088 0.00000 0.00088 -0.02565 D12 -1.56363 0.00012 0.00068 0.00000 0.00067 -1.56296 D13 3.12045 -0.00012 -0.00080 0.00000 -0.00080 3.11965 D14 -0.01260 0.00006 0.00046 0.00000 0.00046 -0.01214 D15 0.00680 -0.00007 -0.00043 0.00000 -0.00043 0.00637 D16 -3.12625 0.00011 0.00083 0.00000 0.00083 -3.12542 D17 -3.12218 0.00006 0.00013 0.00000 0.00013 -3.12206 D18 0.00874 -0.00008 -0.00039 0.00000 -0.00039 0.00834 D19 -0.00730 -0.00000 -0.00024 0.00000 -0.00025 -0.00754 D20 3.12362 -0.00014 -0.00077 0.00000 -0.00077 3.12286 D21 -2.80021 0.00002 0.00080 0.00000 0.00081 -2.79941 D22 2.72553 0.00012 0.00094 0.00000 0.00096 2.72650 D23 -1.36037 -0.00234 -0.01573 0.00000 -0.01578 -1.37615 D24 -0.74745 0.00218 0.01144 0.00000 0.01145 -0.73601 D25 -0.01910 0.00036 0.00370 0.00000 0.00372 -0.01539 D26 0.71259 0.00028 0.00153 0.00000 0.00152 0.71412 D27 1.30804 -0.00143 -0.00648 0.00000 -0.00647 1.30157 D28 -0.00375 0.00011 0.00093 0.00000 0.00095 -0.00280 D29 -3.12046 0.00065 0.00344 0.00000 0.00344 -3.11702 D30 3.12937 -0.00007 -0.00032 0.00000 -0.00031 3.12906 D31 0.01266 0.00047 0.00219 0.00000 0.00218 0.01484 D32 -2.75748 0.00013 0.00012 0.00000 0.00012 -2.75736 D33 2.77170 -0.00010 -0.00088 0.00000 -0.00088 2.77082 D34 -0.73313 -0.00087 -0.00579 0.00000 -0.00580 -0.73893 D35 0.01208 0.00245 0.01166 0.00000 0.01163 0.02371 D36 0.73808 0.00029 0.00270 0.00000 0.00271 0.74079 D37 1.34237 0.00015 0.00191 0.00000 0.00190 1.34426 D38 -1.34131 -0.00188 -0.00837 0.00000 -0.00830 -1.34961 D39 -0.00079 -0.00010 -0.00109 0.00000 -0.00110 -0.00190 D40 -3.11437 0.00023 0.00089 0.00000 0.00089 -3.11348 D41 3.11591 -0.00064 -0.00358 0.00000 -0.00358 3.11233 D42 0.00234 -0.00030 -0.00160 0.00000 -0.00159 0.00074 D43 2.76335 0.00012 0.00038 0.00000 0.00037 2.76372 D44 -2.75317 0.00003 0.00021 0.00000 0.00020 -2.75297 D45 -0.00390 -0.00012 -0.00039 0.00000 -0.00039 -0.00429 D46 0.72580 0.00219 0.01010 0.00000 0.01002 0.73581 D47 1.29455 0.00054 0.00383 0.00000 0.00385 1.29840 D48 -1.31904 -0.00010 -0.00230 0.00000 -0.00230 -1.32135 D49 -0.73920 -0.00203 -0.00877 0.00000 -0.00869 -0.74788 D50 0.00504 0.00007 0.00082 0.00000 0.00083 0.00587 D51 -3.12555 0.00021 0.00134 0.00000 0.00135 -3.12420 D52 3.11854 -0.00028 -0.00117 0.00000 -0.00117 3.11737 D53 -0.01204 -0.00014 -0.00065 0.00000 -0.00065 -0.01269 D54 -2.76250 0.00004 0.00014 0.00000 0.00017 -2.76233 D55 2.75037 0.00002 -0.00030 0.00000 -0.00028 2.75008 D56 0.72542 0.00044 0.00399 0.00000 0.00404 0.72947 D57 1.27780 0.00116 0.00486 0.00000 0.00470 1.28251 D58 -1.27757 0.00016 0.00039 0.00000 0.00037 -1.27720 D59 -0.72422 0.00002 -0.00121 0.00000 -0.00122 -0.72544 D60 -0.00367 -0.00238 -0.01048 0.00000 -0.01041 -0.01408 D61 -2.74002 -0.00007 -0.00167 0.00000 -0.00167 -2.74169 D62 2.78688 -0.00031 -0.00212 0.00000 -0.00212 2.78476 D63 1.34700 0.00191 0.01267 0.00000 0.01269 1.35968 D64 -1.23714 0.00118 0.00734 0.00000 0.00729 -1.22985 D65 -0.67723 -0.00011 -0.00005 0.00000 -0.00005 -0.67728 D66 0.04425 -0.00009 -0.00208 0.00000 -0.00210 0.04215 D67 0.76733 -0.00209 -0.01038 0.00000 -0.01036 0.75697 D68 0.00272 0.00077 0.00519 0.00000 0.00516 0.00788 D69 -3.12738 -0.00016 -0.00169 0.00000 -0.00173 -3.12911 D70 3.12399 0.00080 0.00636 0.00000 0.00637 3.13036 D71 -0.00611 -0.00014 -0.00051 0.00000 -0.00052 -0.00664 D72 -0.00162 -0.00066 -0.00407 0.00000 -0.00403 -0.00565 D73 3.11866 -0.00009 -0.00072 0.00000 -0.00067 3.11799 D74 -3.12301 -0.00070 -0.00548 0.00000 -0.00546 -3.12847 D75 -0.00273 -0.00014 -0.00213 0.00000 -0.00209 -0.00482 D76 -3.13146 -0.00605 -0.02891 0.00000 -0.02426 3.12746 D77 -0.19726 0.00793 0.03274 0.00000 0.02792 -0.16934 D78 -0.01399 -0.00611 -0.02799 0.00000 -0.02323 -0.03723 D79 2.92021 0.00788 0.03367 0.00000 0.02895 2.94916 D80 -1.56996 -0.00614 -0.02595 0.00000 -0.02115 -1.59111 D81 1.36424 0.00784 0.03571 0.00000 0.03104 1.39527 D82 -1.29039 0.00168 0.00757 0.00000 0.00760 -1.28279 D83 -0.70762 -0.00021 -0.00505 0.00000 -0.00507 -0.71269 D84 0.01677 -0.00037 -0.00726 0.00000 -0.00728 0.00949 D85 0.74204 -0.00075 -0.00983 0.00000 -0.00985 0.73218 D86 1.31654 -0.00244 -0.02077 0.00000 -0.02079 1.29575 D87 -2.76813 -0.00076 -0.01063 0.00000 -0.01063 -2.77876 D88 2.75760 -0.00047 -0.00671 0.00000 -0.00673 2.75087 D89 -0.00280 -0.00061 -0.00436 0.00000 -0.00446 -0.00726 D90 -3.11515 -0.00046 -0.00321 0.00000 -0.00324 -3.11839 D91 3.12727 0.00033 0.00248 0.00000 0.00244 3.12970 D92 0.01492 0.00047 0.00363 0.00000 0.00366 0.01857 D93 -0.72690 -0.00043 -0.00080 0.00000 -0.00084 -0.72774 D94 0.01948 -0.00006 0.00161 0.00000 0.00155 0.02103 D95 0.74880 -0.00023 0.00054 0.00000 0.00045 0.74926 D96 1.35658 -0.00024 0.00101 0.00000 0.00106 1.35765 D97 -1.34590 -0.00043 -0.00304 0.00000 -0.00306 -1.34896 D98 -2.76062 -0.00011 0.00204 0.00000 0.00198 -2.75864 D99 2.76626 0.00215 0.01082 0.00000 0.01079 2.77704 D100 0.00178 0.00019 0.00182 0.00000 0.00185 0.00363 D101 -3.11463 0.00030 0.00209 0.00000 0.00216 -3.11247 D102 3.11425 0.00002 0.00057 0.00000 0.00053 3.11478 D103 -0.00216 0.00012 0.00083 0.00000 0.00083 -0.00133 D104 0.00137 -0.00014 -0.00027 0.00000 -0.00028 0.00109 D105 0.74199 -0.00015 -0.00056 0.00000 -0.00058 0.74142 D106 1.34022 -0.00035 -0.00216 0.00000 -0.00220 1.33802 D107 -1.33972 -0.00028 -0.00004 0.00000 -0.00002 -1.33973 D108 -0.74059 -0.00002 -0.00023 0.00000 -0.00024 -0.74082 D109 2.76510 -0.00020 -0.00172 0.00000 -0.00173 2.76338 D110 -2.75181 0.00220 0.00976 0.00000 0.00965 -2.74216 D111 -0.00008 0.00030 0.00143 0.00000 0.00152 0.00144 D112 -3.12028 -0.00024 -0.00177 0.00000 -0.00174 -3.12202 D113 3.11627 0.00022 0.00125 0.00000 0.00129 3.11756 D114 -0.00394 -0.00032 -0.00195 0.00000 -0.00196 -0.00590 D115 0.71682 -0.00002 -0.00019 0.00000 -0.00018 0.71664 D116 1.29083 -0.00008 -0.00192 0.00000 -0.00191 1.28892 D117 -1.30577 0.00026 0.00234 0.00000 0.00234 -1.30343 D118 -0.73524 -0.00014 -0.00005 0.00000 -0.00004 -0.73528 D119 -0.01345 0.00012 0.00046 0.00000 0.00047 -0.01298 D120 -2.76320 0.00061 0.00329 0.00000 0.00330 -2.75990 D121 2.75290 -0.00233 -0.01106 0.00000 -0.01098 2.74191 D122 1.29272 0.00120 0.00551 0.00000 0.00556 1.29827 D123 -1.26944 0.00140 0.00577 0.00000 0.00579 -1.26365 D124 -0.71148 0.00094 0.00335 0.00000 0.00339 -0.70809 D125 0.00993 0.00039 0.00143 0.00000 0.00146 0.01139 D126 0.72913 0.00088 0.00388 0.00000 0.00390 0.73303 D127 -2.76602 -0.00172 -0.00920 0.00000 -0.00921 -2.77523 D128 2.76134 0.00034 -0.00069 0.00000 -0.00065 2.76069 D129 -0.62952 0.00160 0.00890 0.00000 0.00411 -0.62541 D130 1.46089 0.00067 0.00093 0.00000 -0.00402 1.45687 D131 -2.73051 -0.00080 -0.00429 0.00000 -0.00958 -2.74009 D132 2.35951 0.00056 0.00472 0.00000 0.00995 2.36946 D133 -1.83326 -0.00037 -0.00325 0.00000 0.00182 -1.83145 D134 0.25852 -0.00184 -0.00847 0.00000 -0.00374 0.25478 Item Value Threshold Converged? Maximum Force 0.352275 0.000450 NO RMS Force 0.023482 0.000300 NO Maximum Displacement 0.696366 0.001800 NO RMS Displacement 0.093010 0.001200 NO Predicted change in Energy=-2.952862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086685 -0.036202 0.030145 2 6 0 -0.065100 -0.041051 1.545174 3 6 0 1.253366 -0.026607 2.221306 4 6 0 2.556994 0.022889 1.617308 5 6 0 3.520231 0.047922 2.659111 6 6 0 2.830843 0.018345 3.905695 7 6 0 1.437380 -0.022588 3.641472 8 1 0 0.638687 -0.037013 4.365015 9 1 0 3.290186 0.052093 4.880911 10 1 0 4.590212 0.107216 2.529764 11 1 0 2.770148 0.046932 0.560678 12 8 0 -1.094132 -0.077368 2.191930 13 1 0 -1.116747 0.033678 -0.312714 14 1 0 0.494587 0.797344 -0.371378 15 1 0 0.359251 -0.958455 -0.353407 16 6 0 3.416089 3.430673 2.661393 17 6 0 2.371909 3.406634 1.629353 18 6 0 1.113794 3.364700 2.255858 19 6 0 1.308078 3.350884 3.668916 20 6 0 2.690902 3.389051 3.931075 21 1 0 3.149535 3.372253 4.905469 22 1 0 0.527831 3.294613 4.411648 23 1 0 0.160919 3.319386 1.751792 24 1 0 2.546326 3.415165 0.569397 25 6 0 4.801848 3.460943 2.488083 26 8 0 5.591732 3.495625 3.544653 27 6 0 5.575361 3.265093 1.146234 28 1 0 5.101447 2.530300 0.482640 29 1 0 5.623660 4.208057 0.582878 30 1 0 6.590267 2.939727 1.319627 31 26 0 2.249921 1.694649 2.803093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515191 0.000000 3 C 2.568466 1.481795 0.000000 4 C 3.084091 2.623865 1.437606 0.000000 5 C 4.464122 3.755445 2.309958 1.419086 0.000000 6 C 4.851272 3.736586 2.308164 2.304719 1.424817 7 C 3.919776 2.579196 1.432043 2.313621 2.303969 8 H 4.395141 2.906344 2.230118 3.351624 3.349719 9 H 5.911091 4.732205 3.350870 3.345076 2.233682 10 H 5.304907 4.760602 3.353744 2.230172 1.079401 11 H 2.906866 3.002599 2.250271 1.078183 2.228462 12 O 2.385364 1.215944 2.348231 3.697427 4.639645 13 H 1.087871 2.136187 3.470206 4.149877 5.507587 14 H 1.092655 2.165485 2.824296 2.967857 4.347415 15 H 1.093856 2.150886 2.880438 3.110759 4.481054 16 C 5.586781 5.041577 4.101687 3.666217 3.384355 17 C 4.522750 4.222870 3.659056 3.388824 3.695943 18 C 4.238051 3.673419 3.394353 3.695709 4.117592 19 C 5.163175 4.230972 3.675053 4.104198 4.101572 20 C 5.887666 5.005365 4.081243 4.086869 3.669990 21 H 6.771962 5.768545 4.727837 4.730893 4.029233 22 H 5.538007 4.437893 4.044070 4.757101 4.750458 23 H 3.779596 3.374362 3.550993 4.077518 4.776053 24 H 4.374411 4.440397 4.030676 3.550460 4.080897 25 C 6.493785 6.069615 4.982560 4.197361 3.649727 26 O 7.554468 6.964607 5.742716 4.998419 4.118490 27 C 6.648531 6.550156 5.538114 4.454698 4.106403 28 H 5.805893 5.868051 4.936442 3.748175 3.660528 29 H 7.136336 7.165398 6.302087 5.290569 5.103125 30 H 7.422978 7.295877 6.172089 4.986366 4.425142 31 Fe 4.018061 3.155049 2.072274 2.072477 2.084737 6 7 8 9 10 6 C 0.000000 7 C 1.418883 0.000000 8 H 2.240444 1.077791 0.000000 9 H 1.078509 2.230399 2.702691 0.000000 10 H 2.235277 3.345608 4.359300 2.687191 0.000000 11 H 3.345689 3.357438 4.361553 4.351423 2.682083 12 O 4.283875 2.917658 2.779674 5.144864 5.697366 13 H 5.777429 4.707687 4.996768 6.811398 6.376087 14 H 4.935411 4.202869 4.811479 5.996442 5.066266 15 H 5.020244 4.242318 4.815666 6.083557 5.229661 16 C 3.678965 4.098885 4.758271 4.044369 3.527217 17 C 4.107659 4.084303 4.727220 4.761178 4.076490 18 C 4.107105 3.674010 4.030623 4.754046 4.771971 19 C 3.671607 3.376061 3.522852 4.034813 4.753047 20 C 3.373706 3.646158 4.017189 3.520884 4.042461 21 H 3.514230 4.006758 4.268436 3.323229 4.287189 22 H 4.036557 3.524808 3.333796 4.285412 5.495810 23 H 4.760742 4.045866 4.280492 5.500810 5.526474 24 H 4.769720 4.741893 5.473878 5.518400 4.354657 25 C 4.212597 4.978448 5.752433 4.430690 3.360657 26 O 4.454699 5.444799 6.138826 4.352082 3.676188 27 C 5.068370 5.844480 6.755383 5.430765 3.585646 28 H 4.814859 5.469994 6.448267 5.363484 3.213007 29 H 6.032796 6.691659 7.561424 6.417962 4.655671 30 H 5.418071 6.381106 7.318243 5.649045 3.672570 31 Fe 2.088827 2.076536 2.834489 2.845606 2.841059 11 12 13 14 15 11 H 0.000000 12 O 4.196319 0.000000 13 H 3.983835 2.507206 0.000000 14 H 2.570997 3.140015 1.784103 0.000000 15 H 2.767449 3.060617 1.778920 1.761098 0.000000 16 C 4.034842 5.733136 6.397773 4.966619 6.139847 17 C 3.547994 4.946535 5.226775 3.786246 5.199627 18 C 4.077343 4.089848 4.761154 3.725198 5.105611 19 C 4.766015 4.439033 5.721627 4.848331 5.970742 20 C 4.747170 5.419149 6.615623 5.481957 6.534079 21 H 5.484424 6.105071 7.521748 6.443914 7.361826 22 H 5.514108 4.350651 5.971426 5.395812 6.389268 23 H 4.351527 3.647851 4.085401 3.313590 4.771910 24 H 3.375673 5.299372 5.062676 3.456542 4.976285 25 C 4.415674 6.882582 7.390561 5.815821 6.880538 26 O 5.362735 7.700449 8.477503 6.971148 7.900161 27 C 4.309137 7.533104 7.573301 5.848692 6.877141 28 H 3.407075 6.935907 6.747714 4.995562 5.946326 29 H 5.045592 8.129124 7.978761 6.233054 7.435286 30 H 4.851555 8.301432 8.396888 6.678819 7.537932 31 Fe 2.830906 3.833569 4.878681 3.736792 4.536196 16 17 18 19 20 16 C 0.000000 17 C 1.468332 0.000000 18 C 2.338669 1.406101 0.000000 19 C 2.337773 2.301014 1.426419 0.000000 20 C 1.462779 2.323789 2.300916 1.407973 0.000000 21 H 2.260607 3.367317 3.341368 2.218217 1.077066 22 H 3.379932 3.339811 2.235105 1.078704 2.217825 23 H 3.381700 2.216095 1.078938 2.234352 3.339901 24 H 2.265652 1.074244 2.213334 3.338325 3.364887 25 C 1.396882 2.577785 3.696611 3.689568 2.558024 26 O 2.348997 3.747473 4.661551 4.287900 2.928394 27 C 2.643024 3.242768 4.598561 4.957922 4.011335 28 H 2.897942 3.087603 4.443185 5.021490 4.294169 29 H 3.130163 3.508743 4.883544 5.374256 4.525734 30 H 3.480915 4.255406 5.572152 5.795665 4.714509 31 Fe 2.096141 2.079289 2.092683 2.092805 2.082741 21 22 23 24 25 21 H 0.000000 22 H 2.668936 0.000000 23 H 4.345147 2.685157 0.000000 24 H 4.378039 4.341860 2.664095 0.000000 25 C 2.929464 4.689882 4.701105 2.961559 0.000000 26 O 2.798458 5.141515 5.721812 4.258300 1.319643 27 C 4.475261 6.011768 5.448470 3.087120 1.561166 28 H 4.907165 6.077766 5.161610 2.705393 2.231067 29 H 5.050214 6.439048 5.656646 3.177868 2.205303 30 H 4.988384 6.814665 6.455031 4.140331 2.198954 31 Fe 2.836133 2.848320 2.847619 2.835036 3.119513 26 27 28 29 30 26 O 0.000000 27 C 2.409528 0.000000 28 H 3.247792 1.097667 0.000000 29 H 3.046422 1.099493 1.760007 0.000000 30 H 2.501366 1.079798 1.756350 1.756641 0.000000 31 Fe 3.867962 4.033612 3.770148 4.756963 4.752841 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.315719 0.635350 1.816833 2 6 0 -3.058642 0.121291 0.414886 3 6 0 -1.896090 0.668216 -0.323398 4 6 0 -0.929872 1.629339 0.134176 5 6 0 0.015766 1.826676 -0.905358 6 6 0 -0.348596 0.996172 -2.004269 7 6 0 -1.520179 0.278838 -1.649227 8 1 0 -2.046156 -0.445206 -2.249845 9 1 0 0.191843 0.907100 -2.933340 10 1 0 0.878503 2.473839 -0.860944 11 1 0 -0.916030 2.110479 1.098951 12 8 0 -3.792476 -0.698882 -0.102147 13 1 0 -4.146571 0.084919 2.252923 14 1 0 -2.429260 0.528051 2.446572 15 1 0 -3.565424 1.699853 1.785151 16 6 0 1.921240 -0.663613 0.368018 17 6 0 0.913552 -0.913831 1.406264 18 6 0 -0.008518 -1.860849 0.926617 19 6 0 0.363920 -2.228759 -0.400261 20 6 0 1.525109 -1.515126 -0.753467 21 1 0 2.035152 -1.568076 -1.700632 22 1 0 -0.168941 -2.918393 -1.035923 23 1 0 -0.871674 -2.225703 1.461359 24 1 0 0.887024 -0.443727 2.371821 25 6 0 3.010326 0.209947 0.413471 26 8 0 3.826511 0.290787 -0.620340 27 6 0 3.293680 1.286197 1.508292 28 1 0 2.379693 1.760295 1.888727 29 1 0 3.795787 0.836086 2.376724 30 1 0 3.935228 2.070130 1.134355 31 26 0 -0.001051 -0.170153 -0.306595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8702558 0.3448671 0.3346040 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1630.5885074079 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.35D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.981321 0.192028 -0.008691 0.007633 Ang= 22.18 deg. ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -1956.28537574 A.U. after 20 cycles NFock= 20 Conv=0.17D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094105 -0.000089033 0.000087334 2 6 0.001153584 -0.000007058 0.000437747 3 6 0.000910217 0.000163018 -0.000631117 4 6 -0.001145185 -0.000229500 0.001615693 5 6 -0.001063215 -0.001443131 0.000023866 6 6 -0.000815230 -0.000280475 -0.000327565 7 6 0.001339872 -0.000116464 -0.000700647 8 1 -0.000038019 0.000057011 -0.000199699 9 1 0.000216531 0.000220143 -0.000115818 10 1 -0.000297145 0.000644729 0.000473335 11 1 -0.000003330 -0.000175645 -0.000042585 12 8 -0.001253602 0.000120903 0.000207537 13 1 -0.000116429 -0.000007183 -0.000086235 14 1 -0.000008381 -0.000006928 0.000082327 15 1 0.000001628 -0.000017765 0.000032470 16 6 -0.065500715 0.001540426 -0.000198179 17 6 0.015997386 -0.000548029 0.007761257 18 6 -0.003499611 0.000188414 0.002032858 19 6 -0.001037385 0.000963963 -0.001995159 20 6 0.011639865 0.000102511 -0.007707019 21 1 0.002095471 0.000216136 -0.000739102 22 1 -0.000025074 -0.000126918 -0.000246329 23 1 -0.000228809 -0.000062234 0.000169258 24 1 0.000747481 0.000237980 -0.003214309 25 6 0.123434269 -0.019182664 0.062304109 26 8 -0.060209480 0.004156513 -0.070244819 27 6 -0.026001455 0.008876809 -0.000751322 28 1 -0.002680393 0.002437331 0.002849618 29 1 -0.001785147 -0.001517170 0.002564531 30 1 0.002926114 0.000144071 0.009034994 31 26 0.005152082 0.003740242 -0.002477031 ------------------------------------------------------------------- Cartesian Forces: Max 0.123434269 RMS 0.019077243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092172025 RMS 0.006698409 Search for a local minimum. Step number 3 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00552 0.00802 0.01054 0.02203 0.02821 Eigenvalues --- 0.03018 0.03025 0.03129 0.03150 0.03266 Eigenvalues --- 0.03283 0.03396 0.03439 0.03502 0.03592 Eigenvalues --- 0.03626 0.03661 0.03762 0.03789 0.03806 Eigenvalues --- 0.03849 0.03890 0.04006 0.04211 0.04341 Eigenvalues --- 0.04421 0.04646 0.04840 0.05316 0.05515 Eigenvalues --- 0.05580 0.06151 0.06339 0.07198 0.07365 Eigenvalues --- 0.07827 0.08043 0.11072 0.11632 0.12043 Eigenvalues --- 0.12598 0.13294 0.13701 0.14013 0.14995 Eigenvalues --- 0.15771 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16120 0.22913 0.24597 Eigenvalues --- 0.24995 0.25000 0.26596 0.28777 0.29148 Eigenvalues --- 0.30337 0.30739 0.30829 0.32000 0.34369 Eigenvalues --- 0.34488 0.34519 0.34750 0.34776 0.34813 Eigenvalues --- 0.34813 0.34843 0.34988 0.35027 0.35341 Eigenvalues --- 0.35678 0.36129 0.36134 0.36138 0.36153 Eigenvalues --- 0.36159 0.36183 0.36201 0.36287 0.48069 Eigenvalues --- 0.92845 0.96388 RFO step: Lambda=-3.67641279D-02 EMin= 5.52134577D-03 Quartic linear search produced a step of 0.26778. Iteration 1 RMS(Cart)= 0.01892884 RMS(Int)= 0.00771800 Iteration 2 RMS(Cart)= 0.00755992 RMS(Int)= 0.00053418 Iteration 3 RMS(Cart)= 0.00004598 RMS(Int)= 0.00053271 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00053271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86330 -0.00012 -0.00033 -0.00041 -0.00074 2.86256 R2 2.05578 0.00014 -0.00010 0.00042 0.00032 2.05610 R3 2.06482 -0.00004 0.00003 -0.00013 -0.00010 2.06472 R4 2.06709 0.00001 -0.00001 0.00002 0.00001 2.06710 R5 2.80019 -0.00024 0.00121 -0.00080 0.00041 2.80060 R6 2.29780 0.00117 -0.00061 0.00151 0.00090 2.29870 R7 2.71668 -0.00158 0.00060 -0.00383 -0.00325 2.71343 R8 2.70617 -0.00090 0.00000 -0.00225 -0.00226 2.70391 R9 3.91603 0.00035 -0.00021 0.00137 0.00117 3.91720 R10 2.68168 -0.00068 0.00032 -0.00104 -0.00073 2.68096 R11 2.03747 0.00004 -0.00004 0.00011 0.00007 2.03754 R12 3.91641 0.00026 -0.00027 0.00107 0.00081 3.91722 R13 2.69251 -0.00122 -0.00027 -0.00235 -0.00263 2.68989 R14 2.03977 -0.00032 0.00019 -0.00093 -0.00075 2.03903 R15 3.93958 0.00018 -0.00101 0.00043 -0.00057 3.93901 R16 2.68130 -0.00142 0.00095 -0.00304 -0.00210 2.67920 R17 2.03809 -0.00000 -0.00010 -0.00000 -0.00011 2.03798 R18 3.94731 0.00039 -0.00046 0.00083 0.00037 3.94768 R19 2.03673 -0.00011 0.00007 -0.00031 -0.00024 2.03649 R20 3.92408 0.00012 -0.00041 0.00003 -0.00037 3.92371 R21 2.77475 -0.00992 0.01511 -0.03159 -0.01635 2.75840 R22 2.76425 -0.01128 0.01344 -0.03635 -0.02277 2.74148 R23 2.63972 0.03458 0.10734 0.00729 0.11464 2.75436 R24 3.96113 -0.00696 0.00522 -0.03535 -0.03005 3.93108 R25 2.65715 0.00357 -0.00597 0.01006 0.00410 2.66124 R26 2.03003 0.00330 -0.00151 0.00946 0.00795 2.03797 R27 3.92929 -0.00178 -0.00107 -0.00926 -0.01045 3.91883 R28 2.69554 -0.00109 0.00131 -0.00120 0.00008 2.69562 R29 2.03890 0.00013 0.00002 0.00041 0.00043 2.03932 R30 3.95460 0.00028 0.00360 0.00362 0.00722 3.96182 R31 2.66068 0.00261 -0.00539 0.00672 0.00132 2.66201 R32 2.03845 -0.00015 0.00009 -0.00040 -0.00031 2.03814 R33 3.95483 -0.00006 0.00394 0.00338 0.00731 3.96214 R34 2.03536 0.00022 -0.00055 0.00069 0.00014 2.03550 R35 3.93581 -0.00146 0.00107 -0.00491 -0.00395 3.93186 R36 2.49376 -0.09217 -0.05147 -0.26462 -0.31609 2.17767 R37 2.95018 -0.02666 0.05728 -0.05889 -0.00161 2.94856 R38 2.07429 -0.00220 0.00259 -0.00699 -0.00441 2.06988 R39 2.07774 -0.00269 0.00320 -0.00835 -0.00515 2.07259 R40 2.04052 0.00416 -0.00344 0.01278 0.00934 2.04986 A1 1.90586 0.00010 -0.00008 0.00063 0.00055 1.90641 A2 1.94153 -0.00011 0.00021 -0.00063 -0.00041 1.94112 A3 1.91994 -0.00006 -0.00001 -0.00040 -0.00041 1.91953 A4 1.91654 0.00002 -0.00002 0.00020 0.00018 1.91672 A5 1.90674 -0.00001 0.00000 -0.00002 -0.00001 1.90672 A6 1.87283 0.00006 -0.00011 0.00021 0.00010 1.87292 A7 2.05883 -0.00046 0.00042 -0.00190 -0.00149 2.05734 A8 2.11751 -0.00033 0.00084 -0.00131 -0.00047 2.11704 A9 2.10667 0.00080 -0.00126 0.00321 0.00195 2.10862 A10 2.23379 0.00022 -0.00019 0.00158 0.00139 2.23518 A11 2.17350 -0.00008 0.00012 -0.00105 -0.00095 2.17255 A12 2.17013 -0.00027 0.00018 -0.00028 -0.00011 2.17002 A13 1.87553 -0.00014 0.00007 -0.00051 -0.00043 1.87509 A14 1.88355 -0.00001 -0.00023 -0.00017 -0.00040 1.88315 A15 2.20407 0.00002 -0.00004 0.00016 0.00013 2.20419 A16 2.19552 -0.00000 0.00026 0.00001 0.00027 2.19580 A17 2.17977 -0.00027 0.00005 -0.00010 -0.00005 2.17972 A18 1.88969 0.00006 0.00034 0.00059 0.00093 1.89062 A19 2.19672 0.00014 -0.00008 0.00126 0.00118 2.19790 A20 2.19642 -0.00020 -0.00028 -0.00197 -0.00226 2.19416 A21 2.17597 -0.00051 -0.00069 -0.00439 -0.00508 2.17089 A22 1.88899 -0.00019 -0.00015 -0.00142 -0.00156 1.88742 A23 2.19493 0.00004 0.00005 0.00006 0.00010 2.19503 A24 2.19884 0.00016 0.00009 0.00133 0.00141 2.20025 A25 2.17808 -0.00034 -0.00014 -0.00200 -0.00215 2.17593 A26 1.88699 0.00029 -0.00004 0.00151 0.00147 1.88846 A27 2.17790 -0.00034 0.00035 -0.00183 -0.00148 2.17643 A28 2.21823 0.00005 -0.00032 0.00031 -0.00000 2.21823 A29 2.17983 -0.00038 0.00003 -0.00130 -0.00127 2.17856 A30 1.83078 0.00619 -0.00958 0.02457 0.01512 1.84590 A31 2.23778 -0.00300 0.00684 -0.00762 -0.00084 2.23695 A32 2.21445 -0.00318 0.00274 -0.01687 -0.01420 2.20024 A33 2.18737 -0.00211 0.00230 -0.00741 -0.00515 2.18223 A34 1.90034 -0.00173 0.00295 -0.00872 -0.00579 1.89455 A35 2.18698 0.00179 -0.00208 0.00759 0.00555 2.19253 A36 2.19586 -0.00006 -0.00085 0.00114 0.00024 2.19610 A37 2.18102 -0.00033 0.00012 0.00080 0.00089 2.18191 A38 1.89632 -0.00195 0.00167 -0.00596 -0.00433 1.89199 A39 2.19359 0.00167 -0.00150 0.00500 0.00354 2.19713 A40 2.19284 0.00028 -0.00017 0.00093 0.00075 2.19359 A41 2.17502 0.00030 0.00099 0.00207 0.00309 2.17811 A42 1.89437 -0.00093 0.00198 -0.00060 0.00132 1.89569 A43 2.19454 -0.00026 -0.00044 -0.00134 -0.00178 2.19276 A44 2.19396 0.00119 -0.00154 0.00189 0.00040 2.19437 A45 2.17620 0.00016 0.00093 0.00110 0.00205 2.17826 A46 1.90293 -0.00158 0.00298 -0.00928 -0.00632 1.89661 A47 2.18290 0.00108 -0.00275 0.00104 -0.00166 2.18124 A48 2.19720 0.00049 -0.00021 0.00824 0.00800 2.20520 A49 2.17418 -0.00025 0.00033 0.00067 0.00091 2.17509 A50 2.08866 0.00253 -0.06620 0.00602 -0.06125 2.02741 A51 2.20862 -0.02089 0.01572 -0.07893 -0.06403 2.14459 A52 1.97675 0.01878 0.05159 0.08136 0.13243 2.10918 A53 1.97108 -0.00219 0.01073 -0.00865 0.00195 1.97303 A54 1.93325 -0.00058 0.00401 -0.00459 -0.00077 1.93248 A55 1.94494 -0.01046 0.00607 -0.05763 -0.05182 1.89312 A56 1.85805 0.00198 -0.00942 0.01028 0.00079 1.85884 A57 1.87672 0.00734 -0.00614 0.04190 0.03558 1.91230 A58 1.87487 0.00502 -0.00640 0.02443 0.01770 1.89257 A59 1.17834 -0.00066 0.00032 -0.00160 -0.00128 1.17706 A60 1.17598 -0.00056 0.00033 -0.00095 -0.00063 1.17536 A61 2.78325 0.00074 -0.00027 0.00338 0.00310 2.78634 A62 2.15750 0.00147 -0.00207 0.00311 0.00106 2.15856 A63 1.90537 0.00067 -0.00046 0.00137 0.00093 1.90630 A64 2.16165 0.00070 -0.00049 0.00173 0.00124 2.16289 A65 2.76415 0.00152 -0.00264 0.00249 -0.00012 2.76403 A66 1.17393 -0.00055 0.00030 -0.00087 -0.00058 1.17334 A67 1.18306 -0.00075 0.00030 -0.00195 -0.00165 1.18141 A68 2.14952 0.00151 -0.00129 0.00596 0.00468 2.15420 A69 1.90973 0.00056 -0.00006 0.00111 0.00107 1.91081 A70 2.18286 0.00044 0.00015 0.00131 0.00146 2.18432 A71 2.79865 0.00021 -0.00022 0.00059 0.00038 2.79903 A72 2.77834 -0.00114 0.00241 -0.00230 0.00009 2.77843 A73 1.17352 -0.00080 0.00033 -0.00209 -0.00176 1.17176 A74 1.88654 0.00159 -0.00187 0.00593 0.00406 1.89060 A75 2.18417 -0.00059 0.00202 -0.00130 0.00073 2.18489 A76 2.80270 0.00025 0.00064 0.00131 0.00195 2.80466 A77 2.75959 0.00005 -0.00012 -0.00021 -0.00033 2.75926 A78 2.15436 -0.00061 0.00145 -0.00206 -0.00061 2.15376 A79 2.14790 0.00087 -0.00160 0.00262 0.00101 2.14891 A80 2.80054 -0.00142 0.00284 -0.00323 -0.00040 2.80014 A81 2.76374 0.00014 -0.00075 -0.00057 -0.00132 2.76242 A82 2.14347 0.00048 -0.00033 0.00052 0.00019 2.14366 A83 1.88401 0.00040 -0.00035 -0.00092 -0.00126 1.88275 A84 2.76490 0.00000 -0.00061 -0.00043 -0.00107 2.76383 A85 2.77001 0.00181 -0.00309 0.00401 0.00093 2.77094 A86 2.15688 0.00061 -0.00091 0.00090 -0.00000 2.15688 A87 1.88739 0.00089 -0.00058 0.00209 0.00152 1.88891 A88 2.13764 0.00130 -0.00193 0.00160 -0.00031 2.13733 A89 1.18470 -0.00131 0.00222 -0.00423 -0.00201 1.18268 A90 1.18414 -0.00174 0.00190 -0.00645 -0.00456 1.17958 A91 1.16837 -0.00001 -0.00084 0.00032 -0.00053 1.16783 A92 1.18474 -0.00140 0.00213 -0.00137 0.00069 1.18543 A93 1.16726 0.00013 -0.00084 0.00128 0.00041 1.16768 D1 -3.06190 -0.00000 -0.00005 -0.00020 -0.00025 -3.06215 D2 0.09997 -0.00001 -0.00005 -0.00017 -0.00022 0.09976 D3 -0.94385 0.00002 0.00001 0.00007 0.00008 -0.94377 D4 2.21803 0.00001 0.00002 0.00010 0.00012 2.21815 D5 1.12891 -0.00002 0.00000 -0.00033 -0.00032 1.12859 D6 -1.99240 -0.00002 0.00001 -0.00030 -0.00029 -1.99268 D7 0.02728 -0.00001 0.00033 0.00223 0.00256 0.02984 D8 3.13609 0.00009 0.00022 0.00285 0.00306 3.13916 D9 1.59879 0.00023 0.00016 0.00386 0.00402 1.60281 D10 -3.13446 -0.00002 0.00035 0.00214 0.00249 -3.13197 D11 -0.02565 0.00008 0.00024 0.00277 0.00300 -0.02265 D12 -1.56296 0.00022 0.00018 0.00377 0.00396 -1.55900 D13 3.11965 0.00008 -0.00021 0.00053 0.00032 3.11997 D14 -0.01214 -0.00004 0.00012 -0.00033 -0.00020 -0.01234 D15 0.00637 -0.00000 -0.00012 0.00001 -0.00010 0.00627 D16 -3.12542 -0.00012 0.00022 -0.00085 -0.00063 -3.12605 D17 -3.12206 -0.00005 0.00003 -0.00011 -0.00008 -3.12214 D18 0.00834 -0.00002 -0.00011 -0.00067 -0.00077 0.00757 D19 -0.00754 0.00003 -0.00007 0.00044 0.00037 -0.00718 D20 3.12286 0.00006 -0.00021 -0.00012 -0.00032 3.12253 D21 -2.79941 -0.00049 0.00022 -0.00262 -0.00240 -2.80181 D22 2.72650 -0.00027 0.00026 -0.00222 -0.00197 2.72453 D23 -1.37615 0.00181 -0.00423 0.00782 0.00363 -1.37252 D24 -0.73601 -0.00172 0.00307 -0.00538 -0.00233 -0.73834 D25 -0.01539 -0.00031 0.00100 -0.00135 -0.00036 -0.01575 D26 0.71412 -0.00045 0.00041 -0.00208 -0.00168 0.71244 D27 1.30157 0.00126 -0.00173 0.00484 0.00312 1.30470 D28 -0.00280 -0.00003 0.00025 -0.00047 -0.00021 -0.00301 D29 -3.11702 0.00016 0.00092 0.00420 0.00512 -3.11189 D30 3.12906 0.00009 -0.00008 0.00039 0.00031 3.12936 D31 0.01484 0.00027 0.00058 0.00505 0.00564 0.02048 D32 -2.75736 0.00005 0.00003 0.00045 0.00048 -2.75687 D33 2.77082 0.00030 -0.00024 0.00096 0.00073 2.77154 D34 -0.73893 0.00058 -0.00155 0.00225 0.00069 -0.73824 D35 0.02371 -0.00158 0.00311 -0.00326 -0.00016 0.02355 D36 0.74079 0.00004 0.00073 0.00113 0.00185 0.74263 D37 1.34426 -0.00013 0.00051 0.00062 0.00112 1.34538 D38 -1.34961 0.00071 -0.00222 -0.00269 -0.00489 -1.35450 D39 -0.00190 0.00005 -0.00030 0.00075 0.00045 -0.00145 D40 -3.11348 0.00006 0.00024 0.00186 0.00209 -3.11139 D41 3.11233 -0.00013 -0.00096 -0.00385 -0.00480 3.10752 D42 0.00074 -0.00012 -0.00043 -0.00274 -0.00316 -0.00242 D43 2.76372 0.00013 0.00010 0.00154 0.00164 2.76536 D44 -2.75297 0.00006 0.00005 0.00134 0.00139 -2.75157 D45 -0.00429 -0.00030 -0.00010 -0.00063 -0.00074 -0.00503 D46 0.73581 -0.00135 0.00268 -0.00150 0.00116 0.73697 D47 1.29840 0.00016 0.00103 0.00286 0.00389 1.30229 D48 -1.32135 0.00046 -0.00062 0.00197 0.00137 -1.31998 D49 -0.74788 0.00130 -0.00233 0.00248 0.00018 -0.74771 D50 0.00587 -0.00005 0.00022 -0.00073 -0.00051 0.00537 D51 -3.12420 -0.00008 0.00036 -0.00014 0.00022 -3.12398 D52 3.11737 -0.00006 -0.00031 -0.00188 -0.00218 3.11519 D53 -0.01269 -0.00009 -0.00017 -0.00128 -0.00146 -0.01415 D54 -2.76233 -0.00018 0.00004 -0.00100 -0.00096 -2.76329 D55 2.75008 0.00017 -0.00008 0.00009 0.00001 2.75010 D56 0.72947 -0.00122 0.00108 -0.00623 -0.00516 0.72431 D57 1.28251 -0.00097 0.00126 -0.00312 -0.00189 1.28061 D58 -1.27720 0.00014 0.00010 0.00074 0.00085 -1.27635 D59 -0.72544 0.00031 -0.00033 0.00051 0.00019 -0.72526 D60 -0.01408 0.00145 -0.00279 0.00216 -0.00060 -0.01468 D61 -2.74169 0.00033 -0.00045 0.00185 0.00140 -2.74029 D62 2.78476 0.00032 -0.00057 0.00164 0.00107 2.78583 D63 1.35968 -0.00210 0.00340 -0.01004 -0.00665 1.35303 D64 -1.22985 -0.00106 0.00195 -0.00233 -0.00040 -1.23025 D65 -0.67728 0.00039 -0.00001 0.00228 0.00228 -0.67500 D66 0.04215 0.00042 -0.00056 0.00219 0.00163 0.04378 D67 0.75697 0.00165 -0.00277 0.00540 0.00264 0.75961 D68 0.00788 -0.00040 0.00138 -0.00172 -0.00039 0.00750 D69 -3.12911 -0.00028 -0.00046 -0.00356 -0.00407 -3.13318 D70 3.13036 -0.00006 0.00171 0.00300 0.00473 3.13509 D71 -0.00664 0.00006 -0.00014 0.00116 0.00105 -0.00558 D72 -0.00565 0.00036 -0.00108 0.00144 0.00040 -0.00525 D73 3.11799 0.00024 -0.00018 0.00162 0.00148 3.11947 D74 -3.12847 0.00003 -0.00146 -0.00332 -0.00476 -3.13323 D75 -0.00482 -0.00009 -0.00056 -0.00314 -0.00368 -0.00851 D76 3.12746 -0.00239 -0.00650 -0.03787 -0.04185 3.08561 D77 -0.16934 0.00285 0.00748 0.04084 0.04580 -0.12354 D78 -0.03723 -0.00189 -0.00622 -0.03172 -0.03542 -0.07265 D79 2.94916 0.00335 0.00775 0.04699 0.05223 3.00139 D80 -1.59111 -0.00233 -0.00566 -0.03335 -0.03651 -1.62762 D81 1.39527 0.00290 0.00831 0.04536 0.05114 1.44641 D82 -1.28279 -0.00206 0.00204 -0.01436 -0.01236 -1.29515 D83 -0.71269 -0.00034 -0.00136 -0.00614 -0.00750 -0.72019 D84 0.00949 -0.00000 -0.00195 -0.00446 -0.00640 0.00309 D85 0.73218 0.00030 -0.00264 -0.00237 -0.00500 0.72718 D86 1.29575 0.00185 -0.00557 0.00503 -0.00053 1.29522 D87 -2.77876 -0.00002 -0.00285 -0.00485 -0.00768 -2.78644 D88 2.75087 -0.00016 -0.00180 -0.00552 -0.00731 2.74356 D89 -0.00726 0.00031 -0.00120 0.00147 0.00029 -0.00697 D90 -3.11839 0.00026 -0.00087 0.00234 0.00149 -3.11690 D91 3.12970 0.00020 0.00065 0.00334 0.00400 3.13370 D92 0.01857 0.00015 0.00098 0.00421 0.00520 0.02377 D93 -0.72774 0.00018 -0.00023 -0.00202 -0.00225 -0.72999 D94 0.02103 -0.00037 0.00041 -0.00352 -0.00312 0.01790 D95 0.74926 -0.00013 0.00012 -0.00297 -0.00287 0.74639 D96 1.35765 -0.00002 0.00028 -0.00202 -0.00173 1.35591 D97 -1.34896 0.00056 -0.00082 -0.00033 -0.00114 -1.35011 D98 -2.75864 -0.00045 0.00053 -0.00383 -0.00332 -2.76196 D99 2.77704 -0.00164 0.00289 -0.00616 -0.00329 2.77376 D100 0.00363 -0.00006 0.00050 -0.00047 0.00002 0.00366 D101 -3.11247 -0.00005 0.00058 0.00183 0.00241 -3.11006 D102 3.11478 0.00002 0.00014 -0.00125 -0.00111 3.11367 D103 -0.00133 0.00003 0.00022 0.00105 0.00128 -0.00005 D104 0.00109 0.00007 -0.00008 0.00007 -0.00001 0.00108 D105 0.74142 -0.00021 -0.00015 -0.00094 -0.00110 0.74032 D106 1.33802 -0.00012 -0.00059 -0.00129 -0.00188 1.33614 D107 -1.33973 -0.00003 -0.00000 -0.00091 -0.00092 -1.34066 D108 -0.74082 0.00015 -0.00006 0.00034 0.00027 -0.74055 D109 2.76338 0.00082 -0.00046 0.00376 0.00331 2.76668 D110 -2.74216 -0.00140 0.00258 -0.00213 0.00043 -2.74173 D111 0.00144 -0.00022 0.00041 -0.00072 -0.00031 0.00113 D112 -3.12202 -0.00010 -0.00046 -0.00081 -0.00128 -3.12329 D113 3.11756 -0.00025 0.00035 -0.00308 -0.00274 3.11482 D114 -0.00590 -0.00013 -0.00053 -0.00317 -0.00371 -0.00961 D115 0.71664 -0.00013 -0.00005 -0.00059 -0.00063 0.71601 D116 1.28892 0.00002 -0.00051 -0.00079 -0.00129 1.28763 D117 -1.30343 -0.00021 0.00063 -0.00021 0.00041 -1.30303 D118 -0.73528 -0.00006 -0.00001 -0.00062 -0.00062 -0.73591 D119 -0.01298 -0.00016 0.00013 -0.00057 -0.00044 -0.01342 D120 -2.75990 -0.00014 0.00088 -0.00034 0.00055 -2.75935 D121 2.74191 0.00154 -0.00294 0.00310 0.00019 2.74210 D122 1.29827 -0.00049 0.00149 0.00392 0.00540 1.30368 D123 -1.26365 0.00061 0.00155 0.01373 0.01529 -1.24836 D124 -0.70809 0.00069 0.00091 0.01082 0.01173 -0.69635 D125 0.01139 0.00064 0.00039 0.00985 0.01025 0.02164 D126 0.73303 0.00005 0.00104 0.00784 0.00889 0.74192 D127 -2.77523 0.00208 -0.00247 0.01289 0.01043 -2.76480 D128 2.76069 0.00063 -0.00017 0.00930 0.00915 2.76983 D129 -0.62541 -0.00209 0.00110 -0.03424 -0.03552 -0.66093 D130 1.45687 -0.00145 -0.00108 -0.03014 -0.03374 1.42313 D131 -2.74009 -0.00240 -0.00256 -0.04035 -0.04528 -2.78537 D132 2.36946 0.00188 0.00266 0.03544 0.04057 2.41003 D133 -1.83145 0.00252 0.00049 0.03954 0.04235 -1.78910 D134 0.25478 0.00156 -0.00100 0.02933 0.03081 0.28559 Item Value Threshold Converged? Maximum Force 0.092172 0.000450 NO RMS Force 0.006698 0.000300 NO Maximum Displacement 0.197962 0.001800 NO RMS Displacement 0.021981 0.001200 NO Predicted change in Energy=-1.781478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078004 -0.035604 0.027670 2 6 0 -0.063815 -0.034972 1.542404 3 6 0 1.252625 -0.026941 2.223054 4 6 0 2.557804 0.014292 1.625913 5 6 0 3.515544 0.034916 2.672346 6 6 0 2.821422 0.011055 3.914832 7 6 0 1.430396 -0.022506 3.642810 8 1 0 0.627555 -0.031250 4.361648 9 1 0 3.276625 0.045153 4.891913 10 1 0 4.586037 0.092307 2.549861 11 1 0 2.776254 0.035458 0.570265 12 8 0 -1.096904 -0.061971 2.184026 13 1 0 -1.105878 0.039717 -0.321094 14 1 0 0.510998 0.792534 -0.373638 15 1 0 0.363890 -0.962276 -0.349882 16 6 0 3.419049 3.409722 2.676842 17 6 0 2.394273 3.396263 1.637457 18 6 0 1.129305 3.369759 2.255821 19 6 0 1.319294 3.356467 3.669512 20 6 0 2.702026 3.379495 3.937625 21 1 0 3.164103 3.360756 4.910438 22 1 0 0.535191 3.308321 4.408503 23 1 0 0.177683 3.333292 1.748200 24 1 0 2.577363 3.404357 0.574694 25 6 0 4.867288 3.429782 2.513631 26 8 0 5.486975 3.495580 3.482974 27 6 0 5.565459 3.278791 1.126427 28 1 0 5.063086 2.560625 0.469451 29 1 0 5.576328 4.236023 0.591185 30 1 0 6.591026 2.965651 1.290183 31 26 0 2.255845 1.690092 2.808050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514801 0.000000 3 C 2.567170 1.482013 0.000000 4 C 3.082914 2.623412 1.435886 0.000000 5 C 4.462384 3.754126 2.307919 1.418701 0.000000 6 C 4.849627 3.735656 2.307527 2.304051 1.423427 7 C 3.917229 2.577698 1.430849 2.310903 2.300639 8 H 4.391036 2.902782 2.228074 3.348459 3.346431 9 H 5.909393 4.731192 3.350311 3.344310 2.232412 10 H 5.303876 4.759443 3.351517 2.230134 1.079006 11 H 2.906243 3.002667 2.248789 1.078221 2.228294 12 O 2.385105 1.216421 2.350114 3.697864 4.639237 13 H 1.088041 2.136375 3.469822 4.148982 5.506200 14 H 1.092604 2.164808 2.822120 2.965347 4.345032 15 H 1.093863 2.150249 2.878316 3.109777 4.478970 16 C 5.578330 5.028242 4.087784 3.657205 3.376189 17 C 4.525624 4.221920 3.655764 3.385942 3.691463 18 C 4.244850 3.677594 3.399096 3.700886 4.121748 19 C 5.169294 4.235498 3.680236 4.108569 4.104943 20 C 5.888906 5.004552 4.079745 4.085267 3.667281 21 H 6.774064 5.770102 4.727820 4.728058 4.024150 22 H 5.545227 4.444203 4.051527 4.762814 4.755200 23 H 3.791446 3.383176 3.559797 4.086037 4.782745 24 H 4.379901 4.443115 4.030611 3.549364 4.078414 25 C 6.530300 6.104391 5.009906 4.217503 3.657529 26 O 7.441598 6.858709 5.650246 4.914071 4.064463 27 C 6.636351 6.545441 5.543554 4.466815 4.136997 28 H 5.776364 5.845808 4.928513 3.754685 3.691456 29 H 7.108855 7.138448 6.287310 5.291991 5.121266 30 H 7.421417 7.304401 6.190669 5.009004 4.467458 31 Fe 4.019377 3.155714 2.072890 2.072905 2.084434 6 7 8 9 10 6 C 0.000000 7 C 1.417772 0.000000 8 H 2.239305 1.077663 0.000000 9 H 1.078453 2.230112 2.702701 0.000000 10 H 2.232401 3.341526 4.355160 2.683653 0.000000 11 H 3.344960 3.354881 4.358433 4.350529 2.682787 12 O 4.284192 2.918365 2.777902 5.145084 5.696794 13 H 5.776467 4.706282 4.993786 6.810419 6.375190 14 H 4.933533 4.200171 4.807821 5.994439 5.063903 15 H 5.017432 4.238183 4.809869 6.080737 5.229454 16 C 3.666158 4.082649 4.740390 4.030775 3.518982 17 C 4.102258 4.079029 4.721266 4.753942 4.068469 18 C 4.110532 3.677207 4.031516 4.755310 4.772542 19 C 3.675371 3.380904 3.526213 4.036113 4.751839 20 C 3.370632 3.643839 4.014524 3.515489 4.034971 21 H 3.511291 4.007379 4.270943 3.317564 4.275159 22 H 4.042589 3.532999 3.341177 4.289220 5.496058 23 H 4.766645 4.052186 4.283997 5.504383 5.529940 24 H 4.767660 4.740491 5.472308 5.514671 4.348072 25 C 4.223343 5.000557 5.776612 4.431946 3.349501 26 O 4.408355 5.371993 6.068325 4.333152 3.642068 27 C 5.097356 5.859137 6.768007 5.465717 3.624791 28 H 4.836943 5.471674 6.445227 5.392329 3.263170 29 H 6.040405 6.681036 7.544294 6.430263 4.689080 30 H 5.461532 6.410620 7.346993 5.699739 3.723289 31 Fe 2.089021 2.076338 2.833375 2.844345 2.837142 11 12 13 14 15 11 H 0.000000 12 O 4.197031 0.000000 13 H 3.983150 2.507199 0.000000 14 H 2.568171 3.139614 1.784315 0.000000 15 H 2.767968 3.060255 1.779055 1.761125 0.000000 16 C 4.029456 5.717460 6.389015 4.961035 6.132652 17 C 3.546803 4.944334 5.230045 3.790861 5.202771 18 C 4.083026 4.091202 4.767149 3.733423 5.112932 19 C 4.770447 4.441891 5.727759 4.855323 5.976610 20 C 4.746283 5.417625 6.617472 5.484520 6.534567 21 H 5.481344 6.107746 7.525355 6.446409 7.362117 22 H 5.519607 4.355560 5.978793 5.403577 6.396059 23 H 4.360713 3.652715 4.095991 3.326973 4.784196 24 H 3.374767 5.301473 5.068481 3.462776 4.982146 25 C 4.435147 6.919000 7.430136 5.853944 6.911619 26 O 5.272981 7.595453 8.359404 6.851297 7.798030 27 C 4.313721 7.527702 7.556034 5.829172 6.871860 28 H 3.408260 6.911097 6.710891 4.955648 5.929973 29 H 5.048326 8.095797 7.943117 6.200490 7.421417 30 H 4.863826 8.310820 8.390449 6.667645 7.542920 31 Fe 2.831311 3.834065 4.880211 3.738080 4.537299 16 17 18 19 20 16 C 0.000000 17 C 1.459681 0.000000 18 C 2.328472 1.408269 0.000000 19 C 2.323188 2.299220 1.426462 0.000000 20 C 1.450727 2.320726 2.302609 1.408674 0.000000 21 H 2.248632 3.362485 3.344768 2.223339 1.077141 22 H 3.365348 3.338056 2.234007 1.078537 2.218550 23 H 3.372636 2.220248 1.079163 2.235006 3.341859 24 H 2.264396 1.078449 2.219067 3.341097 3.365332 25 C 1.457545 2.623854 3.747344 3.732251 2.592036 26 O 2.221157 3.602861 4.528910 4.174173 2.824204 27 C 2.651039 3.214245 4.578567 4.950074 4.014004 28 H 2.880348 3.030691 4.395503 4.988962 4.274738 29 H 3.112330 3.453311 4.826743 5.326543 4.493764 30 H 3.490195 4.233056 5.561130 5.796991 4.722768 31 Fe 2.080237 2.073757 2.096505 2.096676 2.080648 21 22 23 24 25 21 H 0.000000 22 H 2.676913 0.000000 23 H 4.349621 2.684333 0.000000 24 H 4.375482 4.344857 2.672196 0.000000 25 C 2.941138 4.729943 4.752640 3.000646 0.000000 26 O 2.729756 5.041015 5.587876 4.114883 1.152375 27 C 4.482407 6.006371 5.423809 3.041200 1.560313 28 H 4.895786 6.047893 5.108755 2.627123 2.229898 29 H 5.024030 6.391057 5.594549 3.112191 2.201945 30 H 5.000616 6.820153 6.440180 4.100473 2.164143 31 Fe 2.834799 2.853203 2.853445 2.833718 3.151641 26 27 28 29 30 26 O 0.000000 27 C 2.367799 0.000000 28 H 3.183575 1.095335 0.000000 29 H 2.986417 1.096766 1.756472 0.000000 30 H 2.511591 1.084739 1.781081 1.769761 0.000000 31 Fe 3.762381 4.037990 3.755992 4.735173 4.767050 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.300534 0.720156 1.800616 2 6 0 -3.050989 0.130668 0.427716 3 6 0 -1.897686 0.644924 -0.348039 4 6 0 -0.934396 1.633369 0.047964 5 6 0 -0.000014 1.779740 -1.009494 6 6 0 -0.368162 0.890543 -2.058275 7 6 0 -1.531378 0.188215 -1.653628 8 1 0 -2.058875 -0.570052 -2.208729 9 1 0 0.165656 0.753934 -2.985333 10 1 0 0.861692 2.429135 -1.007651 11 1 0 -0.914867 2.165879 0.985308 12 8 0 -3.783587 -0.722302 -0.036419 13 1 0 -4.124115 0.189693 2.274068 14 1 0 -2.408121 0.654021 2.427521 15 1 0 -3.557827 1.779577 1.711377 16 6 0 1.918746 -0.631911 0.369255 17 6 0 0.936663 -0.826200 1.431532 18 6 0 0.017228 -1.809203 1.017325 19 6 0 0.381775 -2.243847 -0.291486 20 6 0 1.531589 -1.537603 -0.695846 21 1 0 2.038951 -1.631588 -1.641352 22 1 0 -0.151015 -2.971382 -0.883154 23 1 0 -0.837036 -2.153424 1.579764 24 1 0 0.919370 -0.302949 2.374379 25 6 0 3.050885 0.285784 0.346099 26 8 0 3.732369 0.228636 -0.581414 27 6 0 3.296171 1.356360 1.454376 28 1 0 2.371052 1.815208 1.819576 29 1 0 3.786386 0.906868 2.326466 30 1 0 3.948321 2.124174 1.052106 31 26 0 0.002722 -0.181759 -0.304245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8724439 0.3470373 0.3372909 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1636.0384524669 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999687 0.024884 -0.002197 -0.001634 Ang= 2.87 deg. ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -1956.29374486 A.U. after 17 cycles NFock= 17 Conv=0.58D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057925 -0.000092387 -0.000218385 2 6 0.001474176 0.000078786 0.000949538 3 6 -0.000463530 -0.000100080 -0.000934192 4 6 -0.000385178 0.000017392 0.000611748 5 6 0.000792475 -0.000326068 -0.000573502 6 6 -0.001054396 -0.000098928 0.000170664 7 6 0.000344378 -0.000141909 0.000679662 8 1 -0.000071969 -0.000000038 -0.000078430 9 1 0.000101832 0.000047322 0.000018709 10 1 0.000006976 -0.000142311 0.000078319 11 1 0.000020994 -0.000182151 -0.000041565 12 8 -0.000873363 0.000034580 0.000014832 13 1 -0.000037086 0.000008743 -0.000061757 14 1 -0.000004241 0.000013840 0.000067164 15 1 -0.000002643 -0.000020621 0.000000929 16 6 -0.043849681 0.000049771 -0.018150092 17 6 0.014621622 0.000835720 0.006107307 18 6 -0.003495276 -0.000681678 0.002916330 19 6 -0.003573668 -0.000271992 -0.002396138 20 6 0.012589807 0.000699625 -0.007776455 21 1 0.001003108 0.000061021 -0.000064126 22 1 -0.000215347 -0.000306067 -0.000092348 23 1 -0.000239869 -0.000257441 0.000398063 24 1 0.000257523 0.000074608 -0.000331348 25 6 -0.044268080 -0.016909982 -0.088075333 26 8 0.080480916 0.010627209 0.097061712 27 6 -0.014394751 0.004636189 0.002464575 28 1 -0.000438246 0.000675194 0.003333249 29 1 -0.000552386 -0.000418497 0.002735279 30 1 0.001931300 -0.000283005 0.002232739 31 26 0.000352532 0.002373156 -0.001047146 ------------------------------------------------------------------- Cartesian Forces: Max 0.097061712 RMS 0.017676126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125529791 RMS 0.008281108 Search for a local minimum. Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.37D-03 DEPred=-1.78D-02 R= 4.70D-01 Trust test= 4.70D-01 RLast= 4.10D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00552 0.00803 0.01054 0.02203 0.02818 Eigenvalues --- 0.03013 0.03028 0.03129 0.03149 0.03262 Eigenvalues --- 0.03280 0.03388 0.03441 0.03498 0.03596 Eigenvalues --- 0.03624 0.03664 0.03763 0.03786 0.03809 Eigenvalues --- 0.03855 0.03889 0.04005 0.04090 0.04216 Eigenvalues --- 0.04338 0.04645 0.04831 0.05312 0.05516 Eigenvalues --- 0.05582 0.06160 0.06337 0.07200 0.07365 Eigenvalues --- 0.07918 0.08281 0.11068 0.11639 0.12034 Eigenvalues --- 0.12603 0.13264 0.13726 0.14011 0.14984 Eigenvalues --- 0.15753 0.15899 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16038 0.16093 0.21572 0.22945 Eigenvalues --- 0.24995 0.25000 0.26926 0.28790 0.29124 Eigenvalues --- 0.30328 0.30738 0.30752 0.34369 0.34480 Eigenvalues --- 0.34519 0.34737 0.34776 0.34810 0.34813 Eigenvalues --- 0.34826 0.34934 0.35027 0.35249 0.35594 Eigenvalues --- 0.36129 0.36134 0.36138 0.36148 0.36154 Eigenvalues --- 0.36183 0.36201 0.36287 0.46874 0.61700 Eigenvalues --- 0.96386 1.00215 RFO step: Lambda=-1.37409900D-02 EMin= 5.52134619D-03 Quartic linear search produced a step of -0.35541. Iteration 1 RMS(Cart)= 0.03755114 RMS(Int)= 0.00119432 Iteration 2 RMS(Cart)= 0.00202716 RMS(Int)= 0.00033071 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00033069 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86256 0.00021 0.00026 -0.00001 0.00025 2.86281 R2 2.05610 0.00006 -0.00011 0.00032 0.00020 2.05630 R3 2.06472 -0.00002 0.00003 -0.00010 -0.00006 2.06466 R4 2.06710 0.00002 -0.00000 0.00004 0.00003 2.06714 R5 2.80060 -0.00079 -0.00015 -0.00133 -0.00147 2.79912 R6 2.29870 0.00075 -0.00032 0.00104 0.00072 2.29943 R7 2.71343 -0.00059 0.00115 -0.00235 -0.00120 2.71223 R8 2.70391 -0.00020 0.00080 -0.00116 -0.00037 2.70354 R9 3.91720 0.00033 -0.00041 0.00053 0.00013 3.91733 R10 2.68096 -0.00042 0.00026 -0.00050 -0.00025 2.68071 R11 2.03754 0.00004 -0.00003 0.00012 0.00010 2.03764 R12 3.91722 0.00040 -0.00029 0.00158 0.00130 3.91853 R13 2.68989 -0.00007 0.00093 -0.00065 0.00028 2.69017 R14 2.03903 -0.00001 0.00027 -0.00053 -0.00026 2.03876 R15 3.93901 0.00077 0.00020 0.00254 0.00275 3.94176 R16 2.67920 -0.00081 0.00075 -0.00188 -0.00114 2.67806 R17 2.03798 0.00006 0.00004 0.00005 0.00009 2.03807 R18 3.94768 0.00041 -0.00013 0.00039 0.00026 3.94794 R19 2.03649 0.00000 0.00009 -0.00017 -0.00008 2.03641 R20 3.92371 0.00041 0.00013 0.00013 0.00027 3.92398 R21 2.75840 -0.00838 0.00581 -0.03216 -0.02627 2.73213 R22 2.74148 -0.00863 0.00809 -0.03521 -0.02703 2.71445 R23 2.75436 0.02037 -0.04074 0.04756 0.00682 2.76118 R24 3.93108 -0.00340 0.01068 -0.03680 -0.02607 3.90500 R25 2.66124 0.00406 -0.00146 0.01053 0.00907 2.67031 R26 2.03797 0.00037 -0.00282 0.00609 0.00327 2.04124 R27 3.91883 -0.00131 0.00372 -0.00968 -0.00604 3.91279 R28 2.69562 -0.00180 -0.00003 -0.00102 -0.00107 2.69456 R29 2.03932 0.00003 -0.00015 0.00031 0.00016 2.03948 R30 3.96182 -0.00075 -0.00257 0.00182 -0.00075 3.96107 R31 2.66201 0.00405 -0.00047 0.00756 0.00708 2.66909 R32 2.03814 0.00011 0.00011 -0.00005 0.00006 2.03820 R33 3.96214 -0.00077 -0.00260 0.00379 0.00120 3.96335 R34 2.03550 0.00037 -0.00005 0.00081 0.00076 2.03626 R35 3.93186 -0.00099 0.00141 -0.00507 -0.00373 3.92812 R36 2.17767 0.12553 0.11234 0.01845 0.13079 2.30846 R37 2.94856 -0.01604 0.00057 -0.03424 -0.03367 2.91489 R38 2.06988 -0.00224 0.00157 -0.00715 -0.00558 2.06430 R39 2.07259 -0.00170 0.00183 -0.00687 -0.00504 2.06755 R40 2.04986 0.00224 -0.00332 0.01057 0.00725 2.05711 A1 1.90641 0.00009 -0.00020 0.00085 0.00066 1.90707 A2 1.94112 -0.00011 0.00015 -0.00085 -0.00070 1.94041 A3 1.91953 -0.00000 0.00015 -0.00036 -0.00021 1.91932 A4 1.91672 0.00000 -0.00007 0.00021 0.00014 1.91686 A5 1.90672 -0.00002 0.00001 0.00000 0.00001 1.90673 A6 1.87292 0.00004 -0.00003 0.00014 0.00010 1.87303 A7 2.05734 -0.00026 0.00053 -0.00175 -0.00122 2.05613 A8 2.11704 -0.00038 0.00017 -0.00144 -0.00127 2.11577 A9 2.10862 0.00064 -0.00069 0.00318 0.00248 2.11111 A10 2.23518 0.00020 -0.00049 0.00211 0.00162 2.23680 A11 2.17255 -0.00015 0.00034 -0.00152 -0.00119 2.17136 A12 2.17002 -0.00020 0.00004 -0.00000 0.00003 2.17006 A13 1.87509 -0.00005 0.00015 -0.00056 -0.00040 1.87470 A14 1.88315 0.00021 0.00014 0.00046 0.00061 1.88376 A15 2.20419 -0.00005 -0.00005 -0.00037 -0.00042 2.20377 A16 2.19580 -0.00016 -0.00010 -0.00007 -0.00017 2.19563 A17 2.17972 -0.00011 0.00002 0.00147 0.00149 2.18121 A18 1.89062 -0.00032 -0.00033 -0.00025 -0.00058 1.89004 A19 2.19790 0.00017 -0.00042 0.00253 0.00212 2.20001 A20 2.19416 0.00016 0.00080 -0.00253 -0.00174 2.19243 A21 2.17089 0.00000 0.00180 -0.00587 -0.00407 2.16682 A22 1.88742 0.00022 0.00056 -0.00067 -0.00011 1.88731 A23 2.19503 -0.00010 -0.00004 -0.00073 -0.00077 2.19426 A24 2.20025 -0.00012 -0.00050 0.00136 0.00086 2.20111 A25 2.17593 -0.00016 0.00076 -0.00262 -0.00186 2.17407 A26 1.88846 -0.00006 -0.00052 0.00101 0.00049 1.88895 A27 2.17643 -0.00005 0.00052 -0.00185 -0.00132 2.17511 A28 2.21823 0.00011 0.00000 0.00082 0.00082 2.21905 A29 2.17856 -0.00017 0.00045 -0.00116 -0.00071 2.17785 A30 1.84590 0.00441 -0.00537 0.02522 0.01992 1.86582 A31 2.23695 -0.00169 0.00030 -0.00217 -0.00192 2.23503 A32 2.20024 -0.00272 0.00505 -0.02293 -0.01793 2.18232 A33 2.18223 -0.00093 0.00183 -0.00499 -0.00316 2.17907 A34 1.89455 -0.00074 0.00206 -0.00894 -0.00690 1.88764 A35 2.19253 0.00075 -0.00197 0.00539 0.00345 2.19598 A36 2.19610 -0.00001 -0.00009 0.00356 0.00346 2.19956 A37 2.18191 -0.00024 -0.00032 0.00277 0.00244 2.18434 A38 1.89199 -0.00156 0.00154 -0.00555 -0.00403 1.88796 A39 2.19713 0.00166 -0.00126 0.00574 0.00450 2.20163 A40 2.19359 -0.00010 -0.00027 -0.00026 -0.00053 2.19306 A41 2.17811 -0.00011 -0.00110 0.00019 -0.00090 2.17721 A42 1.89569 -0.00122 -0.00047 -0.00102 -0.00151 1.89418 A43 2.19276 -0.00020 0.00063 -0.00142 -0.00079 2.19197 A44 2.19437 0.00141 -0.00014 0.00228 0.00215 2.19651 A45 2.17826 -0.00015 -0.00073 -0.00118 -0.00189 2.17637 A46 1.89661 -0.00089 0.00225 -0.00968 -0.00745 1.88916 A47 2.18124 0.00061 0.00059 -0.00614 -0.00553 2.17571 A48 2.20520 0.00028 -0.00284 0.01584 0.01298 2.21818 A49 2.17509 -0.00015 -0.00032 0.00137 0.00098 2.17607 A50 2.02741 0.02929 0.02177 0.04406 0.06381 2.09122 A51 2.14459 -0.02510 0.02276 -0.10889 -0.08803 2.05656 A52 2.10918 -0.00406 -0.04707 0.07365 0.02482 2.13401 A53 1.97303 -0.00261 -0.00069 -0.00996 -0.01075 1.96228 A54 1.93248 -0.00214 0.00027 -0.00969 -0.00952 1.92296 A55 1.89312 -0.00178 0.01842 -0.05312 -0.03489 1.85823 A56 1.85884 0.00284 -0.00028 0.01483 0.01451 1.87335 A57 1.91230 0.00227 -0.01265 0.04114 0.02833 1.94063 A58 1.89257 0.00169 -0.00629 0.02034 0.01386 1.90644 A59 1.17706 -0.00034 0.00045 -0.00100 -0.00056 1.17651 A60 1.17536 -0.00040 0.00022 -0.00042 -0.00021 1.17515 A61 2.78634 0.00036 -0.00110 0.00398 0.00286 2.78920 A62 2.15856 0.00141 -0.00038 0.00300 0.00264 2.16121 A63 1.90630 0.00035 -0.00033 0.00005 -0.00027 1.90602 A64 2.16289 0.00024 -0.00044 0.00005 -0.00039 2.16251 A65 2.76403 0.00161 0.00004 0.00110 0.00116 2.76519 A66 1.17334 -0.00041 0.00021 -0.00073 -0.00053 1.17281 A67 1.18141 -0.00036 0.00059 -0.00143 -0.00085 1.18055 A68 2.15420 0.00083 -0.00166 0.00689 0.00522 2.15942 A69 1.91081 0.00049 -0.00038 0.00199 0.00162 1.91243 A70 2.18432 0.00039 -0.00052 0.00148 0.00097 2.18529 A71 2.79903 0.00005 -0.00014 0.00015 0.00002 2.79904 A72 2.77843 -0.00141 -0.00003 -0.00153 -0.00157 2.77686 A73 1.17176 -0.00031 0.00063 -0.00140 -0.00077 1.17099 A74 1.89060 0.00091 -0.00144 0.00679 0.00534 1.89595 A75 2.18489 -0.00078 -0.00026 -0.00037 -0.00063 2.18426 A76 2.80466 0.00020 -0.00069 0.00203 0.00134 2.80599 A77 2.75926 0.00016 0.00012 -0.00046 -0.00034 2.75892 A78 2.15376 -0.00079 0.00022 -0.00175 -0.00154 2.15222 A79 2.14891 0.00069 -0.00036 0.00305 0.00268 2.15159 A80 2.80014 -0.00139 0.00014 -0.00235 -0.00223 2.79791 A81 2.76242 -0.00010 0.00047 -0.00193 -0.00146 2.76096 A82 2.14366 0.00030 -0.00007 -0.00073 -0.00079 2.14287 A83 1.88275 0.00038 0.00045 -0.00156 -0.00110 1.88165 A84 2.76383 0.00007 0.00038 -0.00060 -0.00025 2.76358 A85 2.77094 0.00173 -0.00033 0.00330 0.00298 2.77392 A86 2.15688 0.00018 0.00000 -0.00089 -0.00089 2.15599 A87 1.88891 0.00034 -0.00054 0.00001 -0.00052 1.88839 A88 2.13733 0.00124 0.00011 0.00018 0.00031 2.13763 A89 1.18268 -0.00075 0.00072 -0.00388 -0.00316 1.17953 A90 1.17958 -0.00088 0.00162 -0.00604 -0.00442 1.17516 A91 1.16783 0.00016 0.00019 0.00065 0.00084 1.16867 A92 1.18543 -0.00152 -0.00025 -0.00112 -0.00139 1.18404 A93 1.16768 0.00026 -0.00015 0.00166 0.00151 1.16918 D1 -3.06215 0.00001 0.00009 -0.00061 -0.00052 -3.06267 D2 0.09976 0.00001 0.00008 -0.00029 -0.00022 0.09954 D3 -0.94377 0.00000 -0.00003 -0.00033 -0.00036 -0.94412 D4 2.21815 0.00000 -0.00004 -0.00001 -0.00005 2.21809 D5 1.12859 -0.00001 0.00012 -0.00092 -0.00080 1.12778 D6 -1.99268 -0.00001 0.00010 -0.00060 -0.00050 -1.99319 D7 0.02984 -0.00004 -0.00091 0.00885 0.00794 0.03778 D8 3.13916 0.00003 -0.00109 0.01049 0.00940 -3.13463 D9 1.60281 0.00014 -0.00143 0.01142 0.01000 1.61281 D10 -3.13197 -0.00005 -0.00089 0.00848 0.00760 -3.12437 D11 -0.02265 0.00002 -0.00107 0.01012 0.00905 -0.01360 D12 -1.55900 0.00013 -0.00141 0.01105 0.00965 -1.54935 D13 3.11997 0.00006 -0.00011 0.00102 0.00091 3.12088 D14 -0.01234 -0.00008 0.00007 -0.00133 -0.00125 -0.01360 D15 0.00627 0.00001 0.00004 -0.00037 -0.00033 0.00594 D16 -3.12605 -0.00014 0.00022 -0.00272 -0.00249 -3.12854 D17 -3.12214 -0.00006 0.00003 -0.00012 -0.00009 -3.12223 D18 0.00757 -0.00000 0.00027 -0.00124 -0.00096 0.00661 D19 -0.00718 0.00001 -0.00013 0.00127 0.00114 -0.00603 D20 3.12253 0.00006 0.00012 0.00016 0.00028 3.12281 D21 -2.80181 -0.00020 0.00085 -0.00278 -0.00193 -2.80374 D22 2.72453 -0.00019 0.00070 -0.00253 -0.00184 2.72269 D23 -1.37252 0.00129 -0.00129 0.01151 0.01026 -1.36226 D24 -0.73834 -0.00149 0.00083 -0.00410 -0.00329 -0.74162 D25 -0.01575 -0.00003 0.00013 -0.00046 -0.00033 -0.01608 D26 0.71244 -0.00030 0.00060 -0.00141 -0.00082 0.71162 D27 1.30470 0.00110 -0.00111 0.00387 0.00277 1.30747 D28 -0.00301 -0.00001 0.00008 -0.00068 -0.00060 -0.00361 D29 -3.11189 -0.00011 -0.00182 0.00725 0.00543 -3.10646 D30 3.12936 0.00013 -0.00011 0.00165 0.00154 3.13091 D31 0.02048 0.00004 -0.00200 0.00958 0.00758 0.02806 D32 -2.75687 -0.00012 -0.00017 -0.00007 -0.00025 -2.75712 D33 2.77154 0.00008 -0.00026 0.00017 -0.00009 2.77145 D34 -0.73824 0.00037 -0.00025 0.00220 0.00195 -0.73630 D35 0.02355 -0.00171 0.00006 -0.00306 -0.00302 0.02052 D36 0.74263 0.00011 -0.00066 0.00226 0.00161 0.74424 D37 1.34538 0.00011 -0.00040 0.00441 0.00402 1.34940 D38 -1.35450 0.00109 0.00174 -0.00534 -0.00357 -1.35807 D39 -0.00145 0.00002 -0.00016 0.00147 0.00131 -0.00014 D40 -3.11139 -0.00005 -0.00074 0.00288 0.00213 -3.10926 D41 3.10752 0.00011 0.00171 -0.00631 -0.00460 3.10293 D42 -0.00242 0.00004 0.00112 -0.00491 -0.00378 -0.00620 D43 2.76536 0.00007 -0.00058 0.00269 0.00211 2.76747 D44 -2.75157 0.00004 -0.00050 0.00268 0.00218 -2.74939 D45 -0.00503 -0.00011 0.00026 0.00019 0.00044 -0.00458 D46 0.73697 -0.00156 -0.00041 -0.00045 -0.00088 0.73609 D47 1.30229 0.00012 -0.00138 0.00695 0.00557 1.30786 D48 -1.31998 0.00006 -0.00049 -0.00053 -0.00101 -1.32099 D49 -0.74771 0.00150 -0.00006 0.00244 0.00239 -0.74532 D50 0.00537 -0.00001 0.00018 -0.00170 -0.00152 0.00385 D51 -3.12398 -0.00007 -0.00008 -0.00053 -0.00061 -3.12458 D52 3.11519 0.00006 0.00078 -0.00316 -0.00238 3.11281 D53 -0.01415 -0.00000 0.00052 -0.00198 -0.00147 -0.01562 D54 -2.76329 -0.00004 0.00034 -0.00126 -0.00093 -2.76421 D55 2.75010 0.00008 -0.00000 -0.00054 -0.00054 2.74955 D56 0.72431 -0.00061 0.00183 -0.00799 -0.00616 0.71814 D57 1.28061 -0.00122 0.00067 -0.00620 -0.00554 1.27508 D58 -1.27635 -0.00005 -0.00030 -0.00099 -0.00129 -1.27764 D59 -0.72526 -0.00000 -0.00007 -0.00132 -0.00138 -0.72664 D60 -0.01468 0.00167 0.00021 0.00050 0.00073 -0.01395 D61 -2.74029 0.00005 -0.00050 0.00182 0.00131 -2.73897 D62 2.78583 0.00018 -0.00038 0.00192 0.00153 2.78736 D63 1.35303 -0.00153 0.00236 -0.01407 -0.01169 1.34134 D64 -1.23025 -0.00049 0.00014 0.00182 0.00197 -1.22827 D65 -0.67500 0.00031 -0.00081 0.00294 0.00213 -0.67287 D66 0.04378 0.00005 -0.00058 0.00221 0.00162 0.04540 D67 0.75961 0.00148 -0.00094 0.00474 0.00380 0.76341 D68 0.00750 -0.00037 0.00014 -0.00334 -0.00323 0.00426 D69 -3.13318 -0.00019 0.00144 -0.00637 -0.00496 -3.13814 D70 3.13509 -0.00007 -0.00168 0.00549 0.00385 3.13894 D71 -0.00558 0.00011 -0.00037 0.00245 0.00212 -0.00346 D72 -0.00525 0.00034 -0.00014 0.00229 0.00218 -0.00307 D73 3.11947 0.00016 -0.00053 0.00311 0.00262 3.12209 D74 -3.13323 0.00004 0.00169 -0.00649 -0.00478 -3.13801 D75 -0.00851 -0.00014 0.00131 -0.00568 -0.00435 -0.01285 D76 3.08561 -0.00108 0.01487 -0.07402 -0.06036 3.02525 D77 -0.12354 0.00100 -0.01628 0.07772 0.06269 -0.06085 D78 -0.07265 -0.00067 0.01259 -0.06311 -0.05178 -0.12442 D79 3.00139 0.00142 -0.01856 0.08862 0.07127 3.07266 D80 -1.62762 -0.00066 0.01298 -0.06306 -0.05131 -1.67893 D81 1.44641 0.00142 -0.01818 0.08868 0.07173 1.51815 D82 -1.29515 -0.00186 0.00439 -0.02474 -0.02038 -1.31553 D83 -0.72019 -0.00061 0.00267 -0.01279 -0.01012 -0.73031 D84 0.00309 -0.00052 0.00228 -0.01090 -0.00861 -0.00553 D85 0.72718 -0.00028 0.00178 -0.00802 -0.00623 0.72095 D86 1.29522 0.00091 0.00019 0.00266 0.00284 1.29806 D87 -2.78644 -0.00059 0.00273 -0.01178 -0.00904 -2.79548 D88 2.74356 -0.00048 0.00260 -0.01252 -0.00991 2.73365 D89 -0.00697 0.00028 -0.00010 0.00323 0.00312 -0.00385 D90 -3.11690 0.00027 -0.00053 0.00540 0.00488 -3.11203 D91 3.13370 0.00010 -0.00142 0.00627 0.00486 3.13856 D92 0.02377 0.00010 -0.00185 0.00845 0.00661 0.03038 D93 -0.72999 0.00018 0.00080 -0.00658 -0.00578 -0.73577 D94 0.01790 -0.00009 0.00111 -0.00701 -0.00589 0.01201 D95 0.74639 0.00016 0.00102 -0.00624 -0.00522 0.74117 D96 1.35591 0.00047 0.00062 -0.00291 -0.00230 1.35361 D97 -1.35011 -0.00006 0.00041 -0.00757 -0.00718 -1.35729 D98 -2.76196 0.00001 0.00118 -0.00655 -0.00538 -2.76734 D99 2.77376 -0.00162 0.00117 -0.00901 -0.00785 2.76590 D100 0.00366 -0.00005 -0.00001 -0.00171 -0.00171 0.00194 D101 -3.11006 -0.00001 -0.00086 0.00454 0.00369 -3.10637 D102 3.11367 -0.00001 0.00040 -0.00374 -0.00334 3.11033 D103 -0.00005 0.00003 -0.00045 0.00251 0.00206 0.00201 D104 0.00108 0.00009 0.00000 -0.00007 -0.00006 0.00102 D105 0.74032 -0.00006 0.00039 -0.00146 -0.00107 0.73924 D106 1.33614 -0.00000 0.00067 -0.00365 -0.00299 1.33316 D107 -1.34066 0.00030 0.00033 0.00052 0.00084 -1.33982 D108 -0.74055 0.00007 -0.00010 0.00018 0.00008 -0.74047 D109 2.76668 0.00047 -0.00118 0.00457 0.00339 2.77008 D110 -2.74173 -0.00154 -0.00015 -0.00107 -0.00124 -2.74297 D111 0.00113 -0.00020 0.00011 -0.00050 -0.00039 0.00074 D112 -3.12329 -0.00002 0.00045 -0.00106 -0.00060 -3.12390 D113 3.11482 -0.00028 0.00098 -0.00683 -0.00586 3.10895 D114 -0.00961 -0.00010 0.00132 -0.00739 -0.00608 -0.01569 D115 0.71601 -0.00012 0.00023 -0.00119 -0.00097 0.71504 D116 1.28763 -0.00026 0.00046 -0.00508 -0.00462 1.28301 D117 -1.30303 -0.00006 -0.00014 0.00286 0.00271 -1.30031 D118 -0.73591 0.00010 0.00022 -0.00022 -0.00000 -0.73591 D119 -0.01342 -0.00012 0.00016 -0.00072 -0.00056 -0.01398 D120 -2.75935 -0.00022 -0.00020 -0.00087 -0.00106 -2.76041 D121 2.74210 0.00164 -0.00007 0.00279 0.00274 2.74484 D122 1.30368 -0.00042 -0.00192 0.01493 0.01300 1.31667 D123 -1.24836 -0.00010 -0.00544 0.02598 0.02053 -1.22783 D124 -0.69635 0.00010 -0.00417 0.02155 0.01738 -0.67897 D125 0.02164 0.00040 -0.00364 0.02048 0.01685 0.03849 D126 0.74192 -0.00003 -0.00316 0.01884 0.01569 0.75761 D127 -2.76480 0.00177 -0.00371 0.02240 0.01871 -2.74609 D128 2.76983 0.00011 -0.00325 0.01857 0.01533 2.78516 D129 -0.66093 -0.00192 0.01262 -0.07943 -0.06552 -0.72645 D130 1.42313 -0.00155 0.01199 -0.07398 -0.06082 1.36231 D131 -2.78537 -0.00184 0.01609 -0.08759 -0.07025 -2.85562 D132 2.41003 0.00145 -0.01442 0.07765 0.06205 2.47208 D133 -1.78910 0.00181 -0.01505 0.08310 0.06676 -1.72234 D134 0.28559 0.00153 -0.01095 0.06950 0.05733 0.34291 Item Value Threshold Converged? Maximum Force 0.125530 0.000450 NO RMS Force 0.008281 0.000300 NO Maximum Displacement 0.300243 0.001800 NO RMS Displacement 0.038389 0.001200 NO Predicted change in Energy=-1.221628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065207 -0.040986 0.019079 2 6 0 -0.062606 -0.020692 1.533874 3 6 0 1.248690 -0.025134 2.222739 4 6 0 2.558509 -0.004032 1.636334 5 6 0 3.508481 0.009602 2.689759 6 6 0 2.804017 0.002091 3.926788 7 6 0 1.415549 -0.016033 3.643597 8 1 0 0.606247 -0.010915 4.355123 9 1 0 3.252437 0.037455 4.907009 10 1 0 4.580437 0.057096 2.577468 11 1 0 2.785349 0.006887 0.582248 12 8 0 -1.102007 -0.022820 2.166527 13 1 0 -1.088929 0.045880 -0.339414 14 1 0 0.540162 0.772557 -0.387596 15 1 0 0.365151 -0.979331 -0.342692 16 6 0 3.437763 3.381535 2.681796 17 6 0 2.441649 3.379784 1.633926 18 6 0 1.165148 3.372293 2.239934 19 6 0 1.344462 3.364095 3.654490 20 6 0 2.729468 3.369060 3.931385 21 1 0 3.198344 3.349912 4.901376 22 1 0 0.553905 3.326367 4.387232 23 1 0 0.216617 3.343557 1.725894 24 1 0 2.640892 3.384266 0.572292 25 6 0 4.892205 3.385535 2.541953 26 8 0 5.597267 3.509586 3.531786 27 6 0 5.478976 3.305377 1.117676 28 1 0 4.945183 2.591202 0.486556 29 1 0 5.417447 4.282165 0.628641 30 1 0 6.525056 3.025969 1.230145 31 26 0 2.268179 1.682559 2.807194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514933 0.000000 3 C 2.565676 1.481233 0.000000 4 C 3.082331 2.623169 1.435250 0.000000 5 C 4.461652 3.753618 2.307806 1.418569 0.000000 6 C 4.848143 3.734177 2.307286 2.303583 1.423576 7 C 3.915405 2.576023 1.430652 2.309894 2.300180 8 H 4.387827 2.899466 2.227105 3.347117 3.346166 9 H 5.908026 4.729791 3.350258 3.343737 2.232159 10 H 5.304431 4.759516 3.351587 2.231068 1.078867 11 H 2.906049 3.002865 2.248011 1.078272 2.228122 12 O 2.384705 1.216803 2.351371 3.698762 4.640197 13 H 1.088149 2.137049 3.469024 4.148478 5.505759 14 H 1.092570 2.164398 2.819959 2.961943 4.343171 15 H 1.093882 2.150225 2.876207 3.111040 4.478199 16 C 5.574452 5.014524 4.075312 3.650773 3.372685 17 C 4.538031 4.224279 3.655587 3.385833 3.689314 18 C 4.253992 3.676717 3.398497 3.702074 4.123257 19 C 5.176674 4.234812 3.680483 4.109883 4.106862 20 C 5.894469 5.003414 4.078324 4.083410 3.665305 21 H 6.781282 5.773633 4.729396 4.724281 4.018098 22 H 5.550057 4.441232 4.049731 4.762083 4.755195 23 H 3.801023 3.381273 3.558105 4.086420 4.783374 24 H 4.400156 4.452784 4.035618 3.552398 4.077344 25 C 6.533137 6.096618 5.000976 4.213721 3.651502 26 O 7.550449 6.963381 5.754821 5.017200 4.161962 27 C 6.568336 6.476503 5.496252 4.444134 4.149269 28 H 5.678992 5.744285 4.850114 3.708563 3.685495 29 H 7.008616 7.026023 6.202621 5.249805 5.113429 30 H 7.369157 7.264412 6.175315 5.007933 4.508733 31 Fe 4.023541 3.155149 2.072960 2.073595 2.085888 6 7 8 9 10 6 C 0.000000 7 C 1.417169 0.000000 8 H 2.239159 1.077620 0.000000 9 H 1.078501 2.230073 2.703561 0.000000 10 H 2.231448 3.340433 4.354179 2.681554 0.000000 11 H 3.344595 3.353913 4.356993 4.350018 2.684356 12 O 4.284409 2.918882 2.776369 5.145392 5.697845 13 H 5.775589 4.705382 4.991545 6.809734 6.375738 14 H 4.932805 4.199845 4.807450 5.994135 5.062343 15 H 5.013952 4.233413 4.802648 6.076976 5.231649 16 C 3.656813 4.069138 4.725064 4.021044 3.516886 17 C 4.098455 4.077160 4.719158 4.747800 4.062627 18 C 4.109699 3.676102 4.028957 4.753021 4.771652 19 C 3.675257 3.380893 3.525131 4.034316 4.750553 20 C 3.367797 3.642535 4.013958 3.510688 4.028435 21 H 3.509020 4.011228 4.279313 3.312903 4.260677 22 H 4.040523 3.530873 3.337848 4.285929 5.493300 23 H 4.764868 4.049923 4.279853 5.501455 5.528918 24 H 4.766378 4.743039 5.475112 5.510436 4.341961 25 C 4.210225 4.987126 5.761328 4.414971 3.343197 26 O 4.501199 5.470764 6.162962 4.409667 3.723486 27 C 5.094921 5.824387 6.724757 5.476846 3.672832 28 H 4.808668 5.405821 6.368924 5.378422 3.305548 29 H 6.002235 6.601489 7.447473 6.403848 4.727549 30 H 5.501078 6.417600 7.349861 5.758523 3.796186 31 Fe 2.089159 2.076479 2.833012 2.843300 2.835744 11 12 13 14 15 11 H 0.000000 12 O 4.197900 0.000000 13 H 3.982588 2.506917 0.000000 14 H 2.562755 3.138931 1.784466 0.000000 15 H 2.772273 3.060008 1.779162 1.761180 0.000000 16 C 4.027654 5.697776 6.383200 4.962260 6.132342 17 C 3.549731 4.941546 5.241561 3.807865 5.217350 18 C 4.086432 4.083157 4.774822 3.748753 5.123142 19 C 4.773433 4.435137 5.734388 4.868410 5.983466 20 C 4.745951 5.412927 6.622946 5.494405 6.539590 21 H 5.477339 6.111280 7.534137 6.456153 7.366789 22 H 5.520525 4.346335 5.983451 5.414898 6.398973 23 H 4.363448 3.642172 4.104220 3.343884 4.794629 24 H 3.380482 5.306517 5.087986 3.486471 5.005714 25 C 4.437854 6.905679 7.431658 5.860903 6.918631 26 O 5.373597 7.695589 8.466915 6.958965 7.908033 27 C 4.292126 7.448915 7.475614 5.750905 6.829539 28 H 3.369380 6.798818 6.600863 4.845185 5.866263 29 H 5.020766 7.962491 7.824076 6.094095 7.358839 30 H 4.849746 8.267045 8.325696 6.596508 7.514032 31 Fe 2.832971 3.831048 4.883650 3.744440 4.541911 16 17 18 19 20 16 C 0.000000 17 C 1.445779 0.000000 18 C 2.315190 1.413066 0.000000 19 C 2.308321 2.299291 1.425899 0.000000 20 C 1.436423 2.315442 2.303935 1.412423 0.000000 21 H 2.232680 3.354059 3.349278 2.234235 1.077540 22 H 3.350850 3.338731 2.233073 1.078572 2.223217 23 H 3.360204 2.227227 1.079248 2.234265 3.343541 24 H 2.254998 1.080178 2.226880 3.343812 3.360295 25 C 1.461155 2.613383 3.739297 3.718155 2.570647 26 O 2.324293 3.684650 4.618594 4.257062 2.898913 27 C 2.572707 3.081786 4.457920 4.851090 3.934566 28 H 2.777773 2.864612 4.239470 4.857814 4.169089 29 H 2.990941 3.268067 4.637475 5.156337 4.355125 30 H 3.430029 4.118548 5.465183 5.729776 4.671284 31 Fe 2.066439 2.070560 2.096106 2.097314 2.078672 21 22 23 24 25 21 H 0.000000 22 H 2.694060 0.000000 23 H 4.355965 2.682682 0.000000 24 H 4.364963 4.348867 2.685064 0.000000 25 C 2.904705 4.714807 4.746456 2.991316 0.000000 26 O 2.766967 5.118678 5.678046 4.185028 1.221585 27 C 4.418105 5.911579 5.297529 2.891087 1.542495 28 H 4.808090 5.919381 4.945840 2.438453 2.204185 29 H 4.904058 6.220498 5.397553 2.918673 2.177289 30 H 4.964865 6.761072 6.335854 3.955740 2.125166 31 Fe 2.833879 2.852606 2.852548 2.833639 3.139425 26 27 28 29 30 26 O 0.000000 27 C 2.425617 0.000000 28 H 3.246855 1.092380 0.000000 29 H 3.009562 1.094100 1.761413 0.000000 30 H 2.528285 1.088578 1.799430 1.779504 0.000000 31 Fe 3.865991 3.974573 3.657505 4.628383 4.734220 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.316477 0.423587 1.876792 2 6 0 -3.053059 0.041095 0.434803 3 6 0 -1.905502 0.679182 -0.250768 4 6 0 -0.954005 1.607639 0.290125 5 6 0 -0.021445 1.922247 -0.731486 6 6 0 -0.379191 1.195608 -1.902205 7 6 0 -1.534282 0.428505 -1.609488 8 1 0 -2.053988 -0.243847 -2.272145 9 1 0 0.157585 1.204757 -2.837594 10 1 0 0.835609 2.569846 -0.631342 11 1 0 -0.941759 1.994882 1.296387 12 8 0 -3.771949 -0.747414 -0.150058 13 1 0 -4.133667 -0.180975 2.265090 14 1 0 -2.425030 0.280892 2.492155 15 1 0 -3.589149 1.481114 1.938936 16 6 0 1.909862 -0.656394 0.266345 17 6 0 0.948742 -1.009532 1.287040 18 6 0 0.034842 -1.932614 0.730745 19 6 0 0.404670 -2.161119 -0.627268 20 6 0 1.548228 -1.384698 -0.917759 21 1 0 2.067345 -1.319522 -1.859759 22 1 0 -0.121989 -2.794925 -1.323139 23 1 0 -0.816682 -2.366302 1.232338 24 1 0 0.934130 -0.632496 2.299174 25 6 0 3.039138 0.264710 0.372536 26 8 0 3.832710 0.361839 -0.551088 27 6 0 3.221302 1.030883 1.698841 28 1 0 2.274187 1.395283 2.103167 29 1 0 3.668182 0.377286 2.453934 30 1 0 3.902118 1.853910 1.488797 31 26 0 0.003849 -0.124227 -0.328706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8763082 0.3454671 0.3367016 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1635.0021113832 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.30D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.996808 -0.079758 0.002214 -0.002923 Ang= -9.16 deg. ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -1956.30445624 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071226 -0.000085827 -0.000165792 2 6 0.000361564 0.000006677 0.000233711 3 6 -0.000455313 -0.000223791 -0.000207916 4 6 0.000050313 -0.000040851 0.000066131 5 6 0.000629568 0.000050659 -0.000272618 6 6 -0.000713883 -0.000085252 0.000260261 7 6 0.000021453 -0.000051873 0.000919242 8 1 -0.000058473 0.000021360 0.000010045 9 1 0.000032963 -0.000059900 0.000012845 10 1 0.000107802 -0.000332380 -0.000103739 11 1 0.000044350 -0.000108553 0.000008138 12 8 0.000014815 0.000035740 0.000065828 13 1 0.000046304 0.000021414 0.000002913 14 1 -0.000014370 0.000019466 -0.000044896 15 1 0.000000987 -0.000000340 -0.000017256 16 6 -0.015176705 0.000220138 -0.002193770 17 6 0.006872937 -0.000202353 0.000474689 18 6 -0.000930742 -0.000410370 0.002239465 19 6 -0.002469706 -0.000700768 -0.000115924 20 6 0.003474891 0.000226705 -0.002407944 21 1 0.000102970 0.000117293 -0.000026266 22 1 -0.000259883 -0.000159940 -0.000118270 23 1 0.000138170 -0.000008604 0.000142636 24 1 -0.000638244 0.000018726 0.001225304 25 6 0.006379097 0.005743427 -0.003183141 26 8 0.001823195 -0.003374780 -0.009326538 27 6 -0.000314587 -0.001126111 0.013440000 28 1 0.001344846 -0.000493512 0.001925368 29 1 0.000163647 0.000458368 0.002064436 30 1 0.000665451 -0.000059435 -0.003936705 31 26 -0.001172191 0.000584666 -0.000970237 ------------------------------------------------------------------- Cartesian Forces: Max 0.015176705 RMS 0.002771462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011686352 RMS 0.001405105 Search for a local minimum. Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.07D-02 DEPred=-1.22D-02 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 8.4853D-01 8.9630D-01 Trust test= 8.77D-01 RLast= 2.99D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00552 0.00803 0.01053 0.02201 0.02814 Eigenvalues --- 0.02987 0.03033 0.03128 0.03147 0.03228 Eigenvalues --- 0.03278 0.03369 0.03433 0.03491 0.03559 Eigenvalues --- 0.03619 0.03626 0.03670 0.03768 0.03788 Eigenvalues --- 0.03818 0.03849 0.03902 0.04005 0.04220 Eigenvalues --- 0.04338 0.04650 0.04821 0.05305 0.05516 Eigenvalues --- 0.05571 0.06172 0.06317 0.07204 0.07364 Eigenvalues --- 0.08049 0.08502 0.11064 0.11648 0.12032 Eigenvalues --- 0.12625 0.13229 0.13741 0.14010 0.14969 Eigenvalues --- 0.15643 0.15801 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16058 0.16819 0.20962 0.23001 Eigenvalues --- 0.24995 0.25000 0.26131 0.28696 0.28863 Eigenvalues --- 0.30211 0.30355 0.30739 0.34369 0.34383 Eigenvalues --- 0.34519 0.34603 0.34758 0.34776 0.34813 Eigenvalues --- 0.34825 0.34887 0.34988 0.35027 0.35518 Eigenvalues --- 0.36129 0.36134 0.36138 0.36153 0.36180 Eigenvalues --- 0.36187 0.36201 0.36287 0.45172 0.70326 Eigenvalues --- 0.96387 1.04445 RFO step: Lambda=-1.48984526D-03 EMin= 5.52134492D-03 Quartic linear search produced a step of -0.03832. Iteration 1 RMS(Cart)= 0.00728794 RMS(Int)= 0.00010237 Iteration 2 RMS(Cart)= 0.00011907 RMS(Int)= 0.00004363 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86281 0.00023 -0.00001 0.00070 0.00069 2.86350 R2 2.05630 -0.00004 -0.00001 -0.00009 -0.00010 2.05621 R3 2.06466 0.00002 0.00000 0.00006 0.00006 2.06472 R4 2.06714 0.00000 -0.00000 0.00002 0.00002 2.06715 R5 2.79912 -0.00033 0.00006 -0.00101 -0.00095 2.79817 R6 2.29943 0.00002 -0.00003 0.00009 0.00006 2.29949 R7 2.71223 0.00009 0.00005 0.00039 0.00043 2.71266 R8 2.70354 0.00020 0.00001 0.00082 0.00083 2.70437 R9 3.91733 0.00010 -0.00001 0.00084 0.00084 3.91817 R10 2.68071 -0.00014 0.00001 0.00005 0.00005 2.68076 R11 2.03764 0.00000 -0.00000 0.00001 0.00001 2.03765 R12 3.91853 0.00027 -0.00005 0.00102 0.00097 3.91949 R13 2.69017 0.00035 -0.00001 0.00131 0.00130 2.69147 R14 2.03876 0.00010 0.00001 0.00025 0.00026 2.03902 R15 3.94176 0.00054 -0.00011 0.00312 0.00301 3.94477 R16 2.67806 -0.00035 0.00004 -0.00063 -0.00059 2.67747 R17 2.03807 0.00002 -0.00000 0.00007 0.00006 2.03813 R18 3.94794 0.00026 -0.00001 0.00156 0.00155 3.94949 R19 2.03641 0.00005 0.00000 0.00013 0.00013 2.03654 R20 3.92398 0.00029 -0.00001 0.00115 0.00114 3.92512 R21 2.73213 -0.00309 0.00101 -0.01223 -0.01122 2.72090 R22 2.71445 -0.00167 0.00104 -0.00791 -0.00687 2.70757 R23 2.76118 0.00993 -0.00026 0.01152 0.01126 2.77244 R24 3.90500 0.00023 0.00100 0.00391 0.00489 3.90990 R25 2.67031 0.00204 -0.00035 0.00624 0.00589 2.67620 R26 2.04124 -0.00132 -0.00013 -0.00312 -0.00324 2.03800 R27 3.91279 -0.00003 0.00023 0.00068 0.00093 3.91372 R28 2.69456 -0.00096 0.00004 -0.00212 -0.00207 2.69249 R29 2.03948 -0.00019 -0.00001 -0.00048 -0.00048 2.03900 R30 3.96107 -0.00080 0.00003 -0.00591 -0.00589 3.95518 R31 2.66909 0.00154 -0.00027 0.00485 0.00459 2.67368 R32 2.03820 0.00012 -0.00000 0.00032 0.00031 2.03852 R33 3.96335 -0.00031 -0.00005 -0.00430 -0.00436 3.95899 R34 2.03626 0.00002 -0.00003 0.00012 0.00009 2.03634 R35 3.92812 -0.00022 0.00014 -0.00043 -0.00028 3.92785 R36 2.30846 -0.00685 -0.00501 -0.00377 -0.00879 2.29967 R37 2.91489 -0.01169 0.00129 -0.02470 -0.02341 2.89149 R38 2.06430 -0.00145 0.00021 -0.00449 -0.00428 2.06002 R39 2.06755 -0.00052 0.00019 -0.00188 -0.00168 2.06587 R40 2.05711 0.00025 -0.00028 0.00141 0.00113 2.05825 A1 1.90707 -0.00000 -0.00003 -0.00000 -0.00003 1.90704 A2 1.94041 0.00005 0.00003 0.00020 0.00023 1.94064 A3 1.91932 0.00002 0.00001 0.00017 0.00018 1.91950 A4 1.91686 -0.00004 -0.00001 -0.00036 -0.00036 1.91650 A5 1.90673 -0.00000 -0.00000 -0.00001 -0.00001 1.90672 A6 1.87303 -0.00002 -0.00000 -0.00001 -0.00002 1.87301 A7 2.05613 0.00017 0.00005 0.00050 0.00055 2.05667 A8 2.11577 -0.00001 0.00005 -0.00014 -0.00009 2.11567 A9 2.11111 -0.00016 -0.00010 -0.00036 -0.00046 2.11065 A10 2.23680 0.00002 -0.00006 0.00022 0.00016 2.23696 A11 2.17136 -0.00008 0.00005 -0.00060 -0.00055 2.17081 A12 2.17006 -0.00009 -0.00000 -0.00010 -0.00010 2.16995 A13 1.87470 0.00005 0.00002 0.00038 0.00039 1.87509 A14 1.88376 0.00006 -0.00002 0.00015 0.00013 1.88389 A15 2.20377 0.00001 0.00002 -0.00005 -0.00003 2.20374 A16 2.19563 -0.00007 0.00001 -0.00009 -0.00008 2.19555 A17 2.18121 0.00002 -0.00006 0.00106 0.00100 2.18221 A18 1.89004 -0.00020 0.00002 -0.00075 -0.00073 1.88931 A19 2.20001 0.00008 -0.00008 0.00036 0.00028 2.20029 A20 2.19243 0.00013 0.00007 0.00047 0.00053 2.19296 A21 2.16682 0.00016 0.00016 0.00235 0.00251 2.16933 A22 1.88731 0.00025 0.00000 0.00093 0.00093 1.88824 A23 2.19426 -0.00008 0.00003 -0.00037 -0.00035 2.19391 A24 2.20111 -0.00017 -0.00003 -0.00053 -0.00056 2.20055 A25 2.17407 -0.00000 0.00007 0.00045 0.00053 2.17459 A26 1.88895 -0.00016 -0.00002 -0.00071 -0.00072 1.88822 A27 2.17511 0.00006 0.00005 0.00007 0.00013 2.17523 A28 2.21905 0.00010 -0.00003 0.00064 0.00061 2.21966 A29 2.17785 -0.00002 0.00003 -0.00020 -0.00017 2.17768 A30 1.86582 0.00109 -0.00076 0.00514 0.00438 1.87020 A31 2.23503 -0.00063 0.00007 -0.00104 -0.00097 2.23405 A32 2.18232 -0.00045 0.00069 -0.00412 -0.00343 2.17889 A33 2.17907 0.00002 0.00012 -0.00002 0.00010 2.17916 A34 1.88764 -0.00022 0.00026 -0.00195 -0.00169 1.88596 A35 2.19598 0.00005 -0.00013 0.00251 0.00238 2.19836 A36 2.19956 0.00017 -0.00013 -0.00056 -0.00069 2.19887 A37 2.18434 0.00002 -0.00009 0.00064 0.00054 2.18488 A38 1.88796 -0.00011 0.00015 0.00059 0.00075 1.88871 A39 2.20163 0.00046 -0.00017 0.00084 0.00067 2.20230 A40 2.19306 -0.00034 0.00002 -0.00142 -0.00140 2.19166 A41 2.17721 -0.00025 0.00003 -0.00110 -0.00107 2.17615 A42 1.89418 -0.00077 0.00006 -0.00423 -0.00418 1.89001 A43 2.19197 0.00012 0.00003 0.00080 0.00083 2.19280 A44 2.19651 0.00065 -0.00008 0.00344 0.00336 2.19987 A45 2.17637 -0.00013 0.00007 -0.00163 -0.00156 2.17481 A46 1.88916 0.00001 0.00029 0.00044 0.00073 1.88988 A47 2.17571 0.00008 0.00021 -0.00086 -0.00066 2.17506 A48 2.21818 -0.00010 -0.00050 0.00044 -0.00005 2.21813 A49 2.17607 -0.00003 -0.00004 0.00069 0.00066 2.17673 A50 2.09122 0.00688 -0.00245 0.03019 0.02780 2.11902 A51 2.05656 0.00237 0.00337 -0.00133 0.00208 2.05864 A52 2.13401 -0.00919 -0.00095 -0.02819 -0.02911 2.10489 A53 1.96228 -0.00158 0.00041 -0.01019 -0.00983 1.95245 A54 1.92296 -0.00321 0.00036 -0.02038 -0.02000 1.90296 A55 1.85823 0.00625 0.00134 0.03432 0.03576 1.89399 A56 1.87335 0.00212 -0.00056 0.01148 0.01080 1.88415 A57 1.94063 -0.00233 -0.00109 -0.00970 -0.01076 1.92987 A58 1.90644 -0.00142 -0.00053 -0.00641 -0.00677 1.89967 A59 1.17651 -0.00009 0.00002 -0.00049 -0.00047 1.17603 A60 1.17515 -0.00017 0.00001 -0.00070 -0.00070 1.17445 A61 2.78920 -0.00003 -0.00011 0.00093 0.00081 2.79002 A62 2.16121 0.00059 -0.00010 0.00274 0.00264 2.16385 A63 1.90602 0.00016 0.00001 0.00064 0.00065 1.90667 A64 2.16251 -0.00010 0.00001 -0.00112 -0.00110 2.16140 A65 2.76519 0.00047 -0.00004 0.00125 0.00121 2.76640 A66 1.17281 -0.00013 0.00002 -0.00046 -0.00044 1.17237 A67 1.18055 0.00000 0.00003 0.00011 0.00014 1.18070 A68 2.15942 0.00009 -0.00020 0.00185 0.00165 2.16107 A69 1.91243 0.00011 -0.00006 0.00105 0.00099 1.91342 A70 2.18529 0.00021 -0.00004 0.00090 0.00086 2.18616 A71 2.79904 -0.00005 -0.00000 -0.00019 -0.00019 2.79885 A72 2.77686 -0.00043 0.00006 -0.00122 -0.00116 2.77570 A73 1.17099 -0.00002 0.00003 -0.00011 -0.00008 1.17091 A74 1.89595 0.00023 -0.00020 0.00245 0.00225 1.89819 A75 2.18426 -0.00045 0.00002 -0.00100 -0.00097 2.18329 A76 2.80599 0.00009 -0.00005 0.00071 0.00066 2.80665 A77 2.75892 0.00010 0.00001 -0.00055 -0.00055 2.75837 A78 2.15222 -0.00017 0.00006 -0.00045 -0.00039 2.15183 A79 2.15159 0.00033 -0.00010 0.00190 0.00180 2.15339 A80 2.79791 -0.00061 0.00009 -0.00212 -0.00204 2.79587 A81 2.76096 -0.00011 0.00006 -0.00063 -0.00058 2.76039 A82 2.14287 0.00001 0.00003 -0.00137 -0.00134 2.14153 A83 1.88165 0.00021 0.00004 0.00056 0.00060 1.88225 A84 2.76358 0.00009 0.00001 0.00015 0.00015 2.76373 A85 2.77392 0.00078 -0.00011 0.00293 0.00281 2.77673 A86 2.15599 0.00003 0.00003 -0.00019 -0.00016 2.15583 A87 1.88839 -0.00012 0.00002 -0.00204 -0.00202 1.88637 A88 2.13763 0.00033 -0.00001 0.00072 0.00072 2.13835 A89 1.17953 -0.00027 0.00012 -0.00209 -0.00196 1.17756 A90 1.17516 -0.00001 0.00017 -0.00047 -0.00029 1.17487 A91 1.16867 0.00027 -0.00003 0.00192 0.00189 1.17055 A92 1.18404 -0.00059 0.00005 -0.00245 -0.00241 1.18163 A93 1.16918 -0.00005 -0.00006 -0.00027 -0.00033 1.16885 D1 -3.06267 0.00001 0.00002 0.00016 0.00018 -3.06249 D2 0.09954 0.00001 0.00001 0.00046 0.00047 0.10001 D3 -0.94412 -0.00002 0.00001 -0.00016 -0.00014 -0.94426 D4 2.21809 -0.00001 0.00000 0.00014 0.00014 2.21824 D5 1.12778 0.00000 0.00003 0.00006 0.00010 1.12788 D6 -1.99319 0.00001 0.00002 0.00036 0.00038 -1.99280 D7 0.03778 0.00001 -0.00030 0.00223 0.00193 0.03971 D8 -3.13463 0.00002 -0.00036 0.00210 0.00174 -3.13289 D9 1.61281 0.00005 -0.00038 0.00244 0.00206 1.61487 D10 -3.12437 0.00001 -0.00029 0.00194 0.00165 -3.12273 D11 -0.01360 0.00002 -0.00035 0.00181 0.00146 -0.01214 D12 -1.54935 0.00005 -0.00037 0.00215 0.00178 -1.54757 D13 3.12088 0.00005 -0.00003 0.00096 0.00092 3.12180 D14 -0.01360 -0.00006 0.00005 -0.00136 -0.00131 -0.01491 D15 0.00594 0.00004 0.00001 0.00108 0.00110 0.00703 D16 -3.12854 -0.00007 0.00010 -0.00123 -0.00114 -3.12968 D17 -3.12223 -0.00006 0.00000 -0.00075 -0.00075 -3.12298 D18 0.00661 -0.00000 0.00004 -0.00027 -0.00023 0.00638 D19 -0.00603 -0.00005 -0.00004 -0.00086 -0.00090 -0.00694 D20 3.12281 0.00000 -0.00001 -0.00038 -0.00039 3.12242 D21 -2.80374 0.00002 0.00007 -0.00029 -0.00022 -2.80395 D22 2.72269 -0.00005 0.00007 -0.00041 -0.00033 2.72236 D23 -1.36226 0.00046 -0.00039 0.00497 0.00457 -1.35769 D24 -0.74162 -0.00065 0.00013 -0.00207 -0.00195 -0.74357 D25 -0.01608 0.00009 0.00001 0.00038 0.00039 -0.01569 D26 0.71162 0.00001 0.00003 0.00147 0.00151 0.71313 D27 1.30747 0.00021 -0.00011 0.00089 0.00078 1.30825 D28 -0.00361 -0.00002 0.00002 -0.00090 -0.00087 -0.00448 D29 -3.10646 -0.00016 -0.00021 -0.00297 -0.00318 -3.10964 D30 3.13091 0.00009 -0.00006 0.00141 0.00135 3.13226 D31 0.02806 -0.00005 -0.00029 -0.00067 -0.00096 0.02710 D32 -2.75712 -0.00014 0.00001 -0.00065 -0.00064 -2.75776 D33 2.77145 0.00000 0.00000 -0.00024 -0.00024 2.77121 D34 -0.73630 0.00018 -0.00007 0.00114 0.00106 -0.73523 D35 0.02052 -0.00082 0.00012 -0.00318 -0.00306 0.01746 D36 0.74424 -0.00001 -0.00006 0.00003 -0.00003 0.74421 D37 1.34940 0.00031 -0.00015 0.00557 0.00542 1.35482 D38 -1.35807 0.00049 0.00014 0.00080 0.00093 -1.35713 D39 -0.00014 -0.00002 -0.00005 0.00036 0.00031 0.00018 D40 -3.10926 -0.00006 -0.00008 -0.00042 -0.00050 -3.10976 D41 3.10293 0.00013 0.00018 0.00242 0.00260 3.10553 D42 -0.00620 0.00008 0.00014 0.00164 0.00179 -0.00441 D43 2.76747 0.00008 -0.00008 0.00030 0.00022 2.76769 D44 -2.74939 0.00012 -0.00008 0.00044 0.00036 -2.74903 D45 -0.00458 0.00016 -0.00002 -0.00009 -0.00011 -0.00469 D46 0.73609 -0.00064 0.00003 -0.00289 -0.00286 0.73323 D47 1.30786 -0.00006 -0.00021 0.00028 0.00007 1.30793 D48 -1.32099 -0.00033 0.00004 -0.00508 -0.00504 -1.32602 D49 -0.74532 0.00054 -0.00009 0.00133 0.00124 -0.74407 D50 0.00385 0.00004 0.00006 0.00031 0.00037 0.00422 D51 -3.12458 -0.00001 0.00002 -0.00018 -0.00016 -3.12474 D52 3.11281 0.00009 0.00009 0.00110 0.00119 3.11400 D53 -0.01562 0.00003 0.00006 0.00061 0.00066 -0.01496 D54 -2.76421 0.00001 0.00004 -0.00008 -0.00004 -2.76426 D55 2.74955 -0.00004 0.00002 -0.00020 -0.00018 2.74937 D56 0.71814 -0.00002 0.00024 -0.00191 -0.00168 0.71647 D57 1.27508 -0.00041 0.00021 -0.00356 -0.00335 1.27173 D58 -1.27764 0.00006 0.00005 0.00029 0.00034 -1.27730 D59 -0.72664 -0.00020 0.00005 -0.00158 -0.00152 -0.72816 D60 -0.01395 0.00049 -0.00003 0.00124 0.00121 -0.01274 D61 -2.73897 -0.00003 -0.00005 0.00022 0.00017 -2.73880 D62 2.78736 0.00009 -0.00006 0.00064 0.00058 2.78794 D63 1.34134 -0.00042 0.00045 -0.00587 -0.00542 1.33593 D64 -1.22827 -0.00015 -0.00008 0.00185 0.00178 -1.22649 D65 -0.67287 0.00022 -0.00008 0.00139 0.00130 -0.67157 D66 0.04540 -0.00005 -0.00006 0.00060 0.00054 0.04594 D67 0.76341 0.00036 -0.00015 0.00134 0.00119 0.76461 D68 0.00426 0.00007 0.00012 0.00162 0.00175 0.00602 D69 -3.13814 0.00002 0.00019 0.00035 0.00054 -3.13760 D70 3.13894 -0.00004 -0.00015 -0.00078 -0.00093 3.13801 D71 -0.00346 -0.00009 -0.00008 -0.00205 -0.00214 -0.00561 D72 -0.00307 -0.00007 -0.00008 -0.00076 -0.00086 -0.00392 D73 3.12209 -0.00000 -0.00010 0.00026 0.00015 3.12224 D74 -3.13801 0.00004 0.00018 0.00153 0.00171 -3.13630 D75 -0.01285 0.00010 0.00017 0.00255 0.00272 -0.01014 D76 3.02525 0.00080 0.00231 0.01334 0.01584 3.04109 D77 -0.06085 0.00000 -0.00240 0.00094 -0.00165 -0.06250 D78 -0.12442 0.00067 0.00198 0.01057 0.01274 -0.11168 D79 3.07266 -0.00012 -0.00273 -0.00183 -0.00474 3.06792 D80 -1.67893 0.00087 0.00197 0.01374 0.01589 -1.66305 D81 1.51815 0.00007 -0.00275 0.00134 -0.00159 1.51655 D82 -1.31553 -0.00046 0.00078 -0.00721 -0.00643 -1.32196 D83 -0.73031 -0.00009 0.00039 -0.00294 -0.00256 -0.73286 D84 -0.00553 -0.00011 0.00033 -0.00232 -0.00199 -0.00752 D85 0.72095 -0.00002 0.00024 -0.00136 -0.00112 0.71984 D86 1.29806 0.00038 -0.00011 0.00352 0.00340 1.30146 D87 -2.79548 -0.00018 0.00035 -0.00271 -0.00236 -2.79785 D88 2.73365 -0.00006 0.00038 -0.00354 -0.00316 2.73049 D89 -0.00385 -0.00005 -0.00012 -0.00187 -0.00199 -0.00584 D90 -3.11203 -0.00006 -0.00019 -0.00213 -0.00232 -3.11435 D91 3.13856 -0.00000 -0.00019 -0.00059 -0.00078 3.13778 D92 0.03038 -0.00001 -0.00025 -0.00086 -0.00111 0.02927 D93 -0.73577 0.00022 0.00022 0.00225 0.00247 -0.73330 D94 0.01201 0.00015 0.00023 0.00225 0.00248 0.01449 D95 0.74117 0.00020 0.00020 0.00273 0.00293 0.74410 D96 1.35361 0.00023 0.00009 0.00441 0.00450 1.35811 D97 -1.35729 -0.00001 0.00028 -0.00029 -0.00003 -1.35732 D98 -2.76734 0.00027 0.00021 0.00296 0.00316 -2.76417 D99 2.76590 -0.00031 0.00030 0.00085 0.00116 2.76706 D100 0.00194 0.00001 0.00007 0.00141 0.00147 0.00341 D101 -3.10637 0.00003 -0.00014 0.00106 0.00092 -3.10545 D102 3.11033 0.00004 0.00013 0.00172 0.00184 3.11217 D103 0.00201 0.00006 -0.00008 0.00138 0.00130 0.00331 D104 0.00102 -0.00002 0.00000 -0.00115 -0.00115 -0.00013 D105 0.73924 0.00001 0.00004 -0.00104 -0.00100 0.73824 D106 1.33316 0.00011 0.00011 -0.00107 -0.00096 1.33220 D107 -1.33982 0.00004 -0.00003 -0.00098 -0.00101 -1.34083 D108 -0.74047 -0.00013 -0.00000 -0.00162 -0.00162 -0.74208 D109 2.77008 -0.00006 -0.00013 -0.00009 -0.00022 2.76985 D110 -2.74297 -0.00050 0.00005 -0.00238 -0.00233 -2.74530 D111 0.00074 0.00004 0.00001 -0.00039 -0.00038 0.00037 D112 -3.12390 -0.00003 0.00002 -0.00143 -0.00141 -3.12530 D113 3.10895 -0.00000 0.00022 -0.00012 0.00011 3.10906 D114 -0.01569 -0.00007 0.00023 -0.00115 -0.00092 -0.01661 D115 0.71504 -0.00017 0.00004 -0.00243 -0.00239 0.71265 D116 1.28301 -0.00045 0.00018 -0.00678 -0.00660 1.27641 D117 -1.30031 0.00024 -0.00010 0.00369 0.00359 -1.29672 D118 -0.73591 0.00010 0.00000 -0.00004 -0.00004 -0.73595 D119 -0.01398 -0.00015 0.00002 -0.00146 -0.00143 -0.01542 D120 -2.76041 -0.00029 0.00004 -0.00229 -0.00225 -2.76266 D121 2.74484 0.00070 -0.00011 0.00209 0.00198 2.74682 D122 1.31667 -0.00005 -0.00050 0.00159 0.00110 1.31777 D123 -1.22783 -0.00027 -0.00079 0.00190 0.00111 -1.22672 D124 -0.67897 -0.00010 -0.00067 0.00227 0.00160 -0.67737 D125 0.03849 0.00011 -0.00065 0.00265 0.00200 0.04049 D126 0.75761 -0.00003 -0.00060 0.00230 0.00170 0.75931 D127 -2.74609 0.00074 -0.00072 0.00472 0.00400 -2.74209 D128 2.78516 -0.00007 -0.00059 0.00182 0.00123 2.78639 D129 -0.72645 0.00078 0.00251 0.00236 0.00463 -0.72183 D130 1.36231 0.00022 0.00233 -0.00376 -0.00149 1.36083 D131 -2.85562 0.00043 0.00269 -0.00248 -0.00003 -2.85564 D132 2.47208 -0.00059 -0.00238 -0.01237 -0.01462 2.45745 D133 -1.72234 -0.00115 -0.00256 -0.01849 -0.02074 -1.74308 D134 0.34291 -0.00094 -0.00220 -0.01720 -0.01928 0.32363 Item Value Threshold Converged? Maximum Force 0.011686 0.000450 NO RMS Force 0.001405 0.000300 NO Maximum Displacement 0.053194 0.001800 NO RMS Displacement 0.007269 0.001200 NO Predicted change in Energy=-7.581115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068118 -0.045524 0.018924 2 6 0 -0.064475 -0.021215 1.534026 3 6 0 1.246454 -0.025303 2.222506 4 6 0 2.556512 -0.005057 1.636041 5 6 0 3.506616 0.008112 2.689392 6 6 0 2.801009 0.002331 3.926574 7 6 0 1.412748 -0.014663 3.643860 8 1 0 0.603175 -0.008290 4.355172 9 1 0 3.249215 0.037378 4.906940 10 1 0 4.578867 0.052172 2.577211 11 1 0 2.783378 0.003668 0.581937 12 8 0 -1.103539 -0.020790 2.167301 13 1 0 -1.091924 0.041736 -0.339073 14 1 0 0.537746 0.766287 -0.390553 15 1 0 0.360820 -0.985301 -0.340835 16 6 0 3.434679 3.386133 2.679355 17 6 0 2.445614 3.380965 1.632997 18 6 0 1.165631 3.370792 2.238899 19 6 0 1.342182 3.361627 3.652690 20 6 0 2.730180 3.370669 3.926878 21 1 0 3.201299 3.353182 4.895865 22 1 0 0.550843 3.321134 4.384685 23 1 0 0.217600 3.341243 1.724518 24 1 0 2.644990 3.386033 0.573136 25 6 0 4.895297 3.392616 2.541637 26 8 0 5.623247 3.500763 3.510825 27 6 0 5.483081 3.309883 1.131354 28 1 0 4.944912 2.595227 0.508462 29 1 0 5.410692 4.292051 0.656790 30 1 0 6.533746 3.033840 1.210143 31 26 0 2.266364 1.683191 2.805466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515301 0.000000 3 C 2.565985 1.480728 0.000000 4 C 3.083080 2.623021 1.435480 0.000000 5 C 4.462398 3.753455 2.308123 1.418598 0.000000 6 C 4.848083 3.733074 2.306784 2.303556 1.424266 7 C 3.915875 2.575584 1.431088 2.310762 2.301263 8 H 4.388059 2.899101 2.227636 3.348015 3.347396 9 H 5.907983 4.728692 3.349801 3.343713 2.232628 10 H 5.305548 4.759648 3.352133 2.231366 1.079003 11 H 2.906962 3.002892 2.248208 1.078276 2.228107 12 O 2.385002 1.216837 2.350646 3.698440 4.639714 13 H 1.088097 2.137314 3.469033 4.149017 5.506296 14 H 1.092603 2.164909 2.820808 2.962679 4.344546 15 H 1.093890 2.150684 2.876919 3.112874 4.479418 16 C 5.578866 5.016561 4.078595 3.655113 3.378802 17 C 4.545867 4.229087 3.658984 3.387839 3.690235 18 C 4.256952 3.676373 3.397096 3.700587 4.121986 19 C 5.177053 4.232145 3.677755 4.108044 4.105944 20 C 5.896859 5.004070 4.079087 4.083334 3.666198 21 H 6.784161 5.775275 4.731007 4.724402 4.018860 22 H 5.547735 4.435784 4.044445 4.758287 4.752550 23 H 3.802746 3.379643 3.555301 4.083634 4.781043 24 H 4.409500 4.458010 4.039002 3.554868 4.078147 25 C 6.543728 6.104823 5.009798 4.223056 3.661302 26 O 7.560500 6.975834 5.766215 5.021002 4.165752 27 C 6.581190 6.483343 5.501189 4.450656 4.151576 28 H 5.687150 5.743824 4.846000 3.706395 3.676726 29 H 7.017036 7.025046 6.199347 5.250754 5.109708 30 H 7.381470 7.278378 6.191825 5.023413 4.528435 31 Fe 4.025304 3.155055 2.073405 2.074107 2.087483 6 7 8 9 10 6 C 0.000000 7 C 1.416858 0.000000 8 H 2.239260 1.077689 0.000000 9 H 1.078533 2.229505 2.703343 0.000000 10 H 2.232497 3.341634 4.355563 2.682504 0.000000 11 H 3.344683 3.354748 4.357835 4.350148 2.684632 12 O 4.282648 2.917527 2.774852 5.143488 5.697639 13 H 5.775138 4.705349 4.991172 6.809270 6.376730 14 H 4.933920 4.201428 4.808966 5.995565 5.064409 15 H 5.014052 4.233968 4.802683 6.076828 5.232902 16 C 3.661586 4.072332 4.727355 4.026250 3.526315 17 C 4.099020 4.079298 4.721426 4.748057 4.064870 18 C 4.107218 3.673729 4.026557 4.750938 4.772617 19 C 3.672609 3.377039 3.520789 4.032437 4.752397 20 C 3.369082 3.643652 4.015588 3.512939 4.031335 21 H 3.511120 4.013579 4.282767 3.316169 4.262689 22 H 4.035786 3.524095 3.329967 4.282175 5.493456 23 H 4.761449 4.046525 4.276492 5.498548 5.528628 24 H 4.766479 4.744734 5.476699 5.510030 4.344056 25 C 4.218782 4.995257 5.768655 4.422879 3.355586 26 O 4.514078 5.486732 6.182840 4.424952 3.722250 27 C 5.093786 5.825195 6.724340 5.473069 3.677062 28 H 4.796135 5.396149 6.358156 5.363262 3.298611 29 H 5.991964 6.591960 7.435267 6.390462 4.728269 30 H 5.522895 6.437467 7.370037 5.782148 3.818478 31 Fe 2.089980 2.077082 2.833530 2.844448 2.839012 11 12 13 14 15 11 H 0.000000 12 O 4.197869 0.000000 13 H 3.983424 2.507181 0.000000 14 H 2.563237 3.139415 1.784222 0.000000 15 H 2.774591 3.060291 1.779121 1.761203 0.000000 16 C 4.032918 5.697784 6.386394 4.967911 6.138371 17 C 3.553160 4.945089 5.249160 3.817231 5.225578 18 C 4.086582 4.081309 4.777563 3.753891 5.126236 19 C 4.773097 4.430426 5.734171 4.871419 5.983904 20 C 4.746383 5.412532 6.624848 5.498161 6.542302 21 H 5.477579 6.112313 7.536711 6.460089 7.369789 22 H 5.518214 4.338459 5.980554 5.415746 6.396252 23 H 4.362123 3.639331 4.106094 3.347598 4.796372 24 H 3.385206 5.310299 5.097153 3.497462 5.016108 25 C 4.448100 6.912127 7.441351 5.872273 6.930822 26 O 5.373352 7.710775 8.478213 6.968531 7.915377 27 C 4.303639 7.453196 7.488232 5.765623 6.844962 28 H 3.375471 6.795517 6.609237 4.855549 5.878383 29 H 5.029773 7.957227 7.832046 6.105206 7.372036 30 H 4.862288 8.281005 8.336882 6.607272 7.527552 31 Fe 2.834110 3.829759 4.884731 3.747448 4.544355 16 17 18 19 20 16 C 0.000000 17 C 1.439840 0.000000 18 C 2.311453 1.416183 0.000000 19 C 2.307926 2.301542 1.424802 0.000000 20 C 1.432785 2.311487 2.301540 1.414849 0.000000 21 H 2.229006 3.349349 3.347196 2.236486 1.077587 22 H 3.350953 3.341485 2.232673 1.078737 2.227454 23 H 3.356088 2.230247 1.078992 2.232253 3.341305 24 H 2.249392 1.078463 2.227892 3.343884 3.354859 25 C 1.467111 2.612798 3.741997 3.722906 2.570430 26 O 2.343995 3.692959 4.637352 4.285674 2.925725 27 C 2.568671 3.079433 4.457660 4.848386 3.923915 28 H 2.760273 2.851045 4.228342 4.842850 4.146313 29 H 2.969189 3.251884 4.623022 5.137498 4.327536 30 H 3.447740 4.124576 5.476179 5.746809 4.686280 31 Fe 2.069028 2.071051 2.092991 2.095006 2.078527 21 22 23 24 25 21 H 0.000000 22 H 2.699491 0.000000 23 H 4.354314 2.681034 0.000000 24 H 4.358502 4.349433 2.686989 0.000000 25 C 2.900616 4.719769 4.748808 2.989803 0.000000 26 O 2.793913 5.150261 5.695381 4.184877 1.216935 27 C 4.402266 5.908575 5.298879 2.893469 1.530108 28 H 4.781630 5.904226 4.937896 2.432940 2.184511 29 H 4.871617 6.201453 5.386306 2.911525 2.151108 30 H 4.979130 6.779041 6.344508 3.956291 2.141521 31 Fe 2.834209 2.849527 2.848688 2.833077 3.146908 26 27 28 29 30 26 O 0.000000 27 C 2.391226 0.000000 28 H 3.208475 1.090116 0.000000 29 H 2.969315 1.093209 1.765833 0.000000 30 H 2.517968 1.089176 1.791405 1.774977 0.000000 31 Fe 3.881980 3.974424 3.644538 4.616250 4.751827 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.319020 0.371586 1.890520 2 6 0 -3.054558 0.030983 0.437873 3 6 0 -1.906907 0.687800 -0.228494 4 6 0 -0.953687 1.598440 0.339582 5 6 0 -0.021946 1.943517 -0.672940 6 6 0 -0.381983 1.251933 -1.864837 7 6 0 -1.537042 0.477072 -1.594806 8 1 0 -2.058040 -0.174745 -2.276795 9 1 0 0.153439 1.289264 -2.800338 10 1 0 0.834458 2.589173 -0.554836 11 1 0 -0.940997 1.956050 1.356751 12 8 0 -3.773453 -0.739834 -0.170176 13 1 0 -4.136479 -0.243903 2.260507 14 1 0 -2.428204 0.210787 2.502378 15 1 0 -3.591609 1.426894 1.983333 16 6 0 1.908709 -0.672639 0.246079 17 6 0 0.951981 -1.049119 1.254084 18 6 0 0.031672 -1.953217 0.669950 19 6 0 0.396759 -2.140965 -0.694426 20 6 0 1.545535 -1.358381 -0.958386 21 1 0 2.066302 -1.264577 -1.897106 22 1 0 -0.134029 -2.750352 -1.408979 23 1 0 -0.820113 -2.399911 1.158982 24 1 0 0.939818 -0.704287 2.275860 25 6 0 3.046239 0.244440 0.378012 26 8 0 3.844323 0.399398 -0.527516 27 6 0 3.232636 0.968533 1.712994 28 1 0 2.284135 1.317633 2.121441 29 1 0 3.676262 0.277380 2.434527 30 1 0 3.914619 1.804068 1.561054 31 26 0 0.001659 -0.115765 -0.331788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8778818 0.3449030 0.3358445 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.7862972298 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.31D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999881 -0.015444 -0.000349 0.000373 Ang= -1.77 deg. ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1956.30535267 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024327 -0.000046327 -0.000040586 2 6 0.000176411 0.000004962 0.000011942 3 6 -0.000214791 -0.000052402 -0.000094609 4 6 -0.000077514 -0.000208322 0.000229848 5 6 0.000110281 0.000120222 0.000037792 6 6 -0.000297941 -0.000051054 0.000156080 7 6 0.000127031 -0.000025271 0.000414812 8 1 0.000003579 0.000010960 -0.000024508 9 1 0.000060253 -0.000008918 -0.000006092 10 1 -0.000004741 -0.000210730 -0.000051250 11 1 0.000018256 -0.000068311 0.000004958 12 8 -0.000058884 0.000035803 0.000021550 13 1 0.000004128 0.000008775 0.000011516 14 1 -0.000006104 0.000006851 -0.000020584 15 1 0.000000677 0.000003353 0.000007499 16 6 -0.008168682 0.000858460 0.000189361 17 6 0.002720158 -0.000001256 0.000269565 18 6 -0.000345407 -0.000330515 0.000996592 19 6 -0.000832923 -0.000388442 -0.000002840 20 6 0.001238307 0.000222451 -0.000159591 21 1 0.000073890 0.000053554 0.000077145 22 1 0.000002833 -0.000065070 -0.000132291 23 1 0.000082302 -0.000059479 -0.000131017 24 1 -0.000427796 0.000039380 0.000118878 25 6 0.007979248 0.001181789 -0.006824748 26 8 -0.000279924 -0.001292336 0.000808459 27 6 -0.001629303 -0.000171948 0.006871750 28 1 0.000466887 -0.000449562 -0.000605988 29 1 0.000005188 0.000408169 -0.000438107 30 1 -0.000482652 0.000251667 -0.000841408 31 26 -0.000218441 0.000223547 -0.000854126 ------------------------------------------------------------------- Cartesian Forces: Max 0.008168682 RMS 0.001627805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006130833 RMS 0.000537759 Search for a local minimum. Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -8.96D-04 DEPred=-7.58D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 1.4270D+00 2.5415D-01 Trust test= 1.18D+00 RLast= 8.47D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00552 0.00803 0.01053 0.02166 0.02813 Eigenvalues --- 0.02980 0.03028 0.03128 0.03149 0.03233 Eigenvalues --- 0.03280 0.03369 0.03432 0.03492 0.03565 Eigenvalues --- 0.03612 0.03620 0.03664 0.03770 0.03789 Eigenvalues --- 0.03817 0.03843 0.03895 0.04004 0.04219 Eigenvalues --- 0.04331 0.04636 0.04805 0.05298 0.05506 Eigenvalues --- 0.05530 0.06134 0.06189 0.07202 0.07363 Eigenvalues --- 0.08092 0.08436 0.11062 0.11638 0.11988 Eigenvalues --- 0.12510 0.13201 0.13739 0.14010 0.14960 Eigenvalues --- 0.15426 0.15832 0.15952 0.16000 0.16000 Eigenvalues --- 0.16000 0.16085 0.16506 0.21111 0.22990 Eigenvalues --- 0.24995 0.24999 0.27749 0.28784 0.29747 Eigenvalues --- 0.30306 0.30703 0.30739 0.33482 0.34369 Eigenvalues --- 0.34519 0.34525 0.34745 0.34777 0.34812 Eigenvalues --- 0.34825 0.34932 0.35027 0.35497 0.35639 Eigenvalues --- 0.36129 0.36134 0.36138 0.36152 0.36171 Eigenvalues --- 0.36201 0.36213 0.36289 0.41361 0.64502 Eigenvalues --- 0.96387 1.03767 RFO step: Lambda=-2.14255748D-04 EMin= 5.52134532D-03 Quartic linear search produced a step of 0.22521. Iteration 1 RMS(Cart)= 0.00486054 RMS(Int)= 0.00001905 Iteration 2 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86350 0.00005 0.00016 0.00012 0.00028 2.86378 R2 2.05621 -0.00001 -0.00002 0.00001 -0.00002 2.05619 R3 2.06472 0.00001 0.00001 0.00003 0.00004 2.06476 R4 2.06715 -0.00001 0.00000 -0.00003 -0.00002 2.06713 R5 2.79817 -0.00007 -0.00021 -0.00023 -0.00045 2.79772 R6 2.29949 0.00006 0.00001 0.00012 0.00014 2.29963 R7 2.71266 -0.00001 0.00010 -0.00015 -0.00005 2.71261 R8 2.70437 0.00012 0.00019 0.00046 0.00064 2.70501 R9 3.91817 0.00003 0.00019 0.00016 0.00035 3.91852 R10 2.68076 -0.00003 0.00001 -0.00011 -0.00010 2.68067 R11 2.03765 -0.00000 0.00000 0.00001 0.00001 2.03765 R12 3.91949 0.00012 0.00022 0.00139 0.00161 3.92110 R13 2.69147 0.00006 0.00029 0.00015 0.00044 2.69192 R14 2.03902 -0.00001 0.00006 -0.00008 -0.00002 2.03900 R15 3.94477 0.00019 0.00068 0.00124 0.00192 3.94669 R16 2.67747 -0.00018 -0.00013 -0.00043 -0.00056 2.67691 R17 2.03813 0.00002 0.00001 0.00006 0.00007 2.03820 R18 3.94949 0.00013 0.00035 0.00106 0.00141 3.95090 R19 2.03654 -0.00002 0.00003 -0.00009 -0.00006 2.03648 R20 3.92512 0.00007 0.00026 0.00043 0.00069 3.92581 R21 2.72090 -0.00106 -0.00253 -0.00518 -0.00770 2.71320 R22 2.70757 -0.00039 -0.00155 -0.00273 -0.00427 2.70330 R23 2.77244 0.00613 0.00253 0.00991 0.01244 2.78488 R24 3.90990 0.00019 0.00110 0.00201 0.00310 3.91300 R25 2.67620 0.00068 0.00133 0.00248 0.00381 2.68001 R26 2.03800 -0.00020 -0.00073 -0.00011 -0.00084 2.03716 R27 3.91372 0.00020 0.00021 0.00282 0.00304 3.91676 R28 2.69249 -0.00029 -0.00047 -0.00052 -0.00099 2.69150 R29 2.03900 -0.00001 -0.00011 0.00002 -0.00009 2.03891 R30 3.95518 -0.00036 -0.00133 -0.00426 -0.00559 3.94959 R31 2.67368 0.00051 0.00103 0.00198 0.00302 2.67669 R32 2.03852 -0.00009 0.00007 -0.00033 -0.00026 2.03826 R33 3.95899 -0.00022 -0.00098 -0.00305 -0.00404 3.95495 R34 2.03634 0.00010 0.00002 0.00038 0.00040 2.03675 R35 3.92785 0.00010 -0.00006 0.00093 0.00087 3.92871 R36 2.29967 0.00036 -0.00198 0.00084 -0.00114 2.29853 R37 2.89149 -0.00523 -0.00527 -0.01253 -0.01780 2.87368 R38 2.06002 0.00041 -0.00096 0.00139 0.00043 2.06045 R39 2.06587 0.00056 -0.00038 0.00176 0.00138 2.06725 R40 2.05825 -0.00059 0.00025 -0.00162 -0.00137 2.05688 A1 1.90704 -0.00002 -0.00001 -0.00016 -0.00016 1.90688 A2 1.94064 0.00003 0.00005 0.00017 0.00022 1.94086 A3 1.91950 -0.00000 0.00004 -0.00003 0.00001 1.91951 A4 1.91650 -0.00001 -0.00008 -0.00012 -0.00020 1.91630 A5 1.90672 0.00001 -0.00000 0.00008 0.00008 1.90680 A6 1.87301 -0.00000 -0.00000 0.00006 0.00005 1.87307 A7 2.05667 0.00008 0.00012 0.00025 0.00038 2.05705 A8 2.11567 -0.00005 -0.00002 -0.00033 -0.00035 2.11532 A9 2.11065 -0.00002 -0.00010 0.00008 -0.00002 2.11063 A10 2.23696 0.00002 0.00004 0.00024 0.00028 2.23724 A11 2.17081 -0.00001 -0.00012 -0.00000 -0.00013 2.17068 A12 2.16995 -0.00005 -0.00002 -0.00034 -0.00036 2.16959 A13 1.87509 -0.00002 0.00009 -0.00023 -0.00014 1.87495 A14 1.88389 0.00002 0.00003 0.00023 0.00026 1.88415 A15 2.20374 -0.00000 -0.00001 -0.00016 -0.00017 2.20357 A16 2.19555 -0.00001 -0.00002 -0.00007 -0.00009 2.19546 A17 2.18221 0.00002 0.00023 0.00082 0.00105 2.18326 A18 1.88931 -0.00005 -0.00016 -0.00016 -0.00032 1.88898 A19 2.20029 0.00003 0.00006 0.00014 0.00020 2.20049 A20 2.19296 0.00002 0.00012 0.00010 0.00022 2.19318 A21 2.16933 0.00008 0.00057 0.00171 0.00228 2.17161 A22 1.88824 0.00007 0.00021 0.00012 0.00033 1.88857 A23 2.19391 -0.00002 -0.00008 -0.00020 -0.00028 2.19363 A24 2.20055 -0.00005 -0.00013 0.00009 -0.00004 2.20051 A25 2.17459 0.00001 0.00012 0.00013 0.00025 2.17484 A26 1.88822 -0.00003 -0.00016 0.00004 -0.00013 1.88810 A27 2.17523 0.00000 0.00003 -0.00018 -0.00015 2.17508 A28 2.21966 0.00002 0.00014 0.00015 0.00028 2.21994 A29 2.17768 -0.00003 -0.00004 -0.00023 -0.00027 2.17741 A30 1.87020 0.00049 0.00099 0.00344 0.00443 1.87463 A31 2.23405 -0.00024 -0.00022 -0.00005 -0.00027 2.23378 A32 2.17889 -0.00025 -0.00077 -0.00341 -0.00419 2.17470 A33 2.17916 -0.00004 0.00002 -0.00143 -0.00142 2.17775 A34 1.88596 -0.00015 -0.00038 -0.00160 -0.00198 1.88397 A35 2.19836 0.00010 0.00054 0.00288 0.00342 2.20178 A36 2.19887 0.00005 -0.00016 -0.00128 -0.00144 2.19743 A37 2.18488 0.00004 0.00012 0.00071 0.00082 2.18570 A38 1.88871 -0.00001 0.00017 0.00039 0.00056 1.88927 A39 2.20230 0.00009 0.00015 -0.00062 -0.00047 2.20183 A40 2.19166 -0.00008 -0.00032 0.00026 -0.00005 2.19161 A41 2.17615 -0.00015 -0.00024 -0.00118 -0.00142 2.17472 A42 1.89001 -0.00017 -0.00094 -0.00106 -0.00200 1.88800 A43 2.19280 0.00005 0.00019 0.00017 0.00036 2.19316 A44 2.19987 0.00012 0.00076 0.00088 0.00164 2.20151 A45 2.17481 -0.00011 -0.00035 -0.00112 -0.00147 2.17334 A46 1.88988 -0.00016 0.00016 -0.00116 -0.00100 1.88889 A47 2.17506 0.00012 -0.00015 0.00022 0.00007 2.17513 A48 2.21813 0.00003 -0.00001 0.00094 0.00093 2.21906 A49 2.17673 0.00001 0.00015 0.00039 0.00054 2.17728 A50 2.11902 -0.00129 0.00626 -0.00752 -0.00127 2.11775 A51 2.05864 0.00107 0.00047 -0.00091 -0.00046 2.05818 A52 2.10489 0.00023 -0.00656 0.00848 0.00191 2.10680 A53 1.95245 0.00074 -0.00221 0.00610 0.00386 1.95631 A54 1.90296 0.00002 -0.00450 0.00101 -0.00349 1.89948 A55 1.89399 0.00093 0.00805 0.00165 0.00971 1.90370 A56 1.88415 -0.00033 0.00243 -0.00234 0.00006 1.88422 A57 1.92987 -0.00088 -0.00242 -0.00382 -0.00626 1.92361 A58 1.89967 -0.00052 -0.00152 -0.00278 -0.00426 1.89540 A59 1.17603 -0.00004 -0.00011 -0.00019 -0.00030 1.17574 A60 1.17445 -0.00006 -0.00016 -0.00018 -0.00034 1.17412 A61 2.79002 -0.00001 0.00018 0.00089 0.00107 2.79109 A62 2.16385 0.00021 0.00059 0.00147 0.00207 2.16592 A63 1.90667 0.00005 0.00015 -0.00011 0.00003 1.90671 A64 2.16140 -0.00003 -0.00025 -0.00081 -0.00106 2.16034 A65 2.76640 0.00013 0.00027 -0.00009 0.00018 2.76658 A66 1.17237 -0.00006 -0.00010 -0.00048 -0.00058 1.17179 A67 1.18070 -0.00001 0.00003 -0.00034 -0.00031 1.18038 A68 2.16107 0.00007 0.00037 0.00179 0.00216 2.16323 A69 1.91342 0.00006 0.00022 0.00136 0.00159 1.91501 A70 2.18616 0.00006 0.00019 0.00048 0.00067 2.18683 A71 2.79885 -0.00001 -0.00004 -0.00007 -0.00012 2.79873 A72 2.77570 -0.00013 -0.00026 -0.00012 -0.00038 2.77532 A73 1.17091 -0.00004 -0.00002 -0.00029 -0.00031 1.17060 A74 1.89819 0.00013 0.00051 0.00180 0.00231 1.90050 A75 2.18329 -0.00013 -0.00022 0.00019 -0.00002 2.18327 A76 2.80665 0.00003 0.00015 0.00048 0.00062 2.80727 A77 2.75837 0.00001 -0.00012 -0.00055 -0.00068 2.75769 A78 2.15183 -0.00007 -0.00009 -0.00027 -0.00036 2.15148 A79 2.15339 0.00014 0.00040 0.00102 0.00142 2.15481 A80 2.79587 -0.00022 -0.00046 -0.00074 -0.00120 2.79468 A81 2.76039 -0.00002 -0.00013 -0.00045 -0.00058 2.75981 A82 2.14153 -0.00000 -0.00030 -0.00101 -0.00132 2.14021 A83 1.88225 0.00004 0.00014 -0.00033 -0.00019 1.88206 A84 2.76373 0.00003 0.00003 -0.00017 -0.00014 2.76359 A85 2.77673 0.00029 0.00063 0.00139 0.00202 2.77875 A86 2.15583 0.00004 -0.00004 -0.00027 -0.00030 2.15552 A87 1.88637 -0.00003 -0.00045 -0.00123 -0.00169 1.88468 A88 2.13835 0.00007 0.00016 -0.00038 -0.00021 2.13814 A89 1.17756 -0.00014 -0.00044 -0.00106 -0.00150 1.17607 A90 1.17487 -0.00004 -0.00007 -0.00056 -0.00062 1.17425 A91 1.17055 0.00010 0.00042 0.00072 0.00115 1.17170 A92 1.18163 -0.00017 -0.00054 -0.00089 -0.00144 1.18019 A93 1.16885 0.00002 -0.00008 0.00042 0.00034 1.16919 D1 -3.06249 0.00000 0.00004 0.00015 0.00019 -3.06230 D2 0.10001 0.00000 0.00011 -0.00025 -0.00014 0.09987 D3 -0.94426 -0.00001 -0.00003 0.00001 -0.00002 -0.94429 D4 2.21824 -0.00001 0.00003 -0.00039 -0.00036 2.21788 D5 1.12788 0.00001 0.00002 0.00017 0.00019 1.12807 D6 -1.99280 0.00000 0.00009 -0.00023 -0.00015 -1.99295 D7 0.03971 0.00001 0.00043 0.00189 0.00232 0.04203 D8 -3.13289 0.00001 0.00039 0.00240 0.00279 -3.13010 D9 1.61487 0.00004 0.00046 0.00254 0.00300 1.61787 D10 -3.12273 0.00001 0.00037 0.00228 0.00265 -3.12008 D11 -0.01214 0.00001 0.00033 0.00279 0.00312 -0.00903 D12 -1.54757 0.00005 0.00040 0.00293 0.00333 -1.54424 D13 3.12180 -0.00000 0.00021 -0.00030 -0.00009 3.12171 D14 -0.01491 -0.00004 -0.00030 -0.00088 -0.00117 -0.01608 D15 0.00703 -0.00001 0.00025 -0.00074 -0.00050 0.00654 D16 -3.12968 -0.00005 -0.00026 -0.00132 -0.00157 -3.13125 D17 -3.12298 -0.00001 -0.00017 0.00005 -0.00012 -3.12310 D18 0.00638 0.00001 -0.00005 0.00003 -0.00002 0.00636 D19 -0.00694 -0.00001 -0.00020 0.00048 0.00027 -0.00666 D20 3.12242 0.00001 -0.00009 0.00045 0.00037 3.12279 D21 -2.80395 -0.00002 -0.00005 -0.00022 -0.00027 -2.80422 D22 2.72236 -0.00003 -0.00008 -0.00009 -0.00017 2.72219 D23 -1.35769 0.00026 0.00103 0.00399 0.00502 -1.35267 D24 -0.74357 -0.00023 -0.00044 -0.00025 -0.00069 -0.74426 D25 -0.01569 -0.00000 0.00009 0.00035 0.00044 -0.01525 D26 0.71313 0.00000 0.00034 0.00111 0.00145 0.71458 D27 1.30825 0.00013 0.00017 0.00123 0.00141 1.30965 D28 -0.00448 0.00002 -0.00020 0.00073 0.00053 -0.00395 D29 -3.10964 -0.00009 -0.00072 -0.00174 -0.00245 -3.11210 D30 3.13226 0.00006 0.00030 0.00130 0.00160 3.13386 D31 0.02710 -0.00005 -0.00022 -0.00117 -0.00138 0.02572 D32 -2.75776 -0.00003 -0.00014 -0.00011 -0.00026 -2.75802 D33 2.77121 0.00003 -0.00005 0.00003 -0.00002 2.77119 D34 -0.73523 0.00010 0.00024 0.00061 0.00085 -0.73439 D35 0.01746 -0.00028 -0.00069 -0.00120 -0.00189 0.01557 D36 0.74421 -0.00000 -0.00001 0.00062 0.00061 0.74482 D37 1.35482 0.00017 0.00122 0.00480 0.00602 1.36084 D38 -1.35713 0.00003 0.00021 -0.00225 -0.00203 -1.35917 D39 0.00018 -0.00002 0.00007 -0.00044 -0.00037 -0.00019 D40 -3.10976 -0.00004 -0.00011 -0.00060 -0.00071 -3.11047 D41 3.10553 0.00008 0.00059 0.00202 0.00261 3.10813 D42 -0.00441 0.00007 0.00040 0.00186 0.00226 -0.00215 D43 2.76769 0.00002 0.00005 -0.00007 -0.00002 2.76767 D44 -2.74903 0.00006 0.00008 0.00009 0.00016 -2.74887 D45 -0.00469 0.00006 -0.00002 -0.00057 -0.00060 -0.00529 D46 0.73323 -0.00022 -0.00064 -0.00175 -0.00240 0.73083 D47 1.30793 0.00001 0.00001 0.00119 0.00121 1.30913 D48 -1.32602 -0.00015 -0.00113 -0.00367 -0.00480 -1.33083 D49 -0.74407 0.00013 0.00028 -0.00048 -0.00020 -0.74427 D50 0.00422 0.00002 0.00008 -0.00003 0.00005 0.00427 D51 -3.12474 -0.00000 -0.00004 -0.00000 -0.00004 -3.12478 D52 3.11400 0.00003 0.00027 0.00012 0.00039 3.11440 D53 -0.01496 0.00001 0.00015 0.00015 0.00030 -0.01466 D54 -2.76426 -0.00000 -0.00001 -0.00021 -0.00022 -2.76448 D55 2.74937 -0.00000 -0.00004 -0.00012 -0.00016 2.74921 D56 0.71647 -0.00004 -0.00038 -0.00188 -0.00226 0.71421 D57 1.27173 -0.00016 -0.00075 -0.00340 -0.00415 1.26758 D58 -1.27730 0.00000 0.00008 -0.00070 -0.00062 -1.27792 D59 -0.72816 -0.00006 -0.00034 -0.00113 -0.00147 -0.72963 D60 -0.01274 0.00014 0.00027 -0.00018 0.00010 -0.01265 D61 -2.73880 0.00000 0.00004 0.00008 0.00012 -2.73868 D62 2.78794 0.00004 0.00013 0.00027 0.00040 2.78834 D63 1.33593 -0.00021 -0.00122 -0.00415 -0.00536 1.33057 D64 -1.22649 -0.00004 0.00040 0.00229 0.00271 -1.22378 D65 -0.67157 0.00007 0.00029 0.00050 0.00079 -0.67078 D66 0.04594 0.00000 0.00012 0.00044 0.00056 0.04650 D67 0.76461 0.00015 0.00027 0.00069 0.00095 0.76556 D68 0.00602 -0.00003 0.00040 -0.00099 -0.00058 0.00543 D69 -3.13760 0.00001 0.00012 -0.00002 0.00011 -3.13749 D70 3.13801 -0.00013 -0.00021 -0.00317 -0.00338 3.13463 D71 -0.00561 -0.00009 -0.00048 -0.00220 -0.00269 -0.00830 D72 -0.00392 0.00001 -0.00019 0.00044 0.00024 -0.00369 D73 3.12224 0.00000 0.00003 0.00047 0.00050 3.12274 D74 -3.13630 0.00010 0.00038 0.00252 0.00289 -3.13340 D75 -0.01014 0.00009 0.00061 0.00255 0.00316 -0.00698 D76 3.04109 0.00057 0.00357 0.00858 0.01218 3.05327 D77 -0.06250 0.00019 -0.00037 0.00673 0.00632 -0.05617 D78 -0.11168 0.00046 0.00287 0.00607 0.00898 -0.10270 D79 3.06792 0.00009 -0.00107 0.00422 0.00313 3.07104 D80 -1.66305 0.00061 0.00358 0.00918 0.01279 -1.65026 D81 1.51655 0.00024 -0.00036 0.00733 0.00693 1.52349 D82 -1.32196 -0.00030 -0.00145 -0.00585 -0.00730 -1.32926 D83 -0.73286 -0.00008 -0.00058 -0.00217 -0.00274 -0.73560 D84 -0.00752 -0.00006 -0.00045 -0.00181 -0.00225 -0.00977 D85 0.71984 -0.00003 -0.00025 -0.00115 -0.00140 0.71844 D86 1.30146 0.00015 0.00077 0.00199 0.00274 1.30420 D87 -2.79785 -0.00007 -0.00053 -0.00198 -0.00251 -2.80036 D88 2.73049 -0.00008 -0.00071 -0.00282 -0.00353 2.72696 D89 -0.00584 0.00004 -0.00045 0.00116 0.00071 -0.00513 D90 -3.11435 0.00002 -0.00052 0.00009 -0.00044 -3.11478 D91 3.13778 0.00000 -0.00018 0.00019 0.00001 3.13779 D92 0.02927 -0.00002 -0.00025 -0.00089 -0.00113 0.02814 D93 -0.73330 0.00013 0.00056 0.00190 0.00246 -0.73084 D94 0.01449 0.00010 0.00056 0.00220 0.00277 0.01726 D95 0.74410 0.00012 0.00066 0.00271 0.00338 0.74748 D96 1.35811 0.00015 0.00101 0.00477 0.00578 1.36389 D97 -1.35732 0.00004 -0.00001 -0.00015 -0.00017 -1.35748 D98 -2.76417 0.00013 0.00071 0.00270 0.00341 -2.76076 D99 2.76706 -0.00005 0.00026 0.00184 0.00210 2.76917 D100 0.00341 -0.00004 0.00033 -0.00089 -0.00055 0.00286 D101 -3.10545 -0.00001 0.00021 -0.00060 -0.00039 -3.10584 D102 3.11217 -0.00001 0.00042 0.00016 0.00057 3.11274 D103 0.00331 0.00002 0.00029 0.00045 0.00074 0.00405 D104 -0.00013 -0.00003 -0.00026 -0.00174 -0.00200 -0.00213 D105 0.73824 -0.00004 -0.00023 -0.00217 -0.00240 0.73584 D106 1.33220 -0.00003 -0.00022 -0.00281 -0.00302 1.32917 D107 -1.34083 -0.00001 -0.00023 -0.00108 -0.00130 -1.34213 D108 -0.74208 -0.00008 -0.00036 -0.00181 -0.00218 -0.74426 D109 2.76985 -0.00004 -0.00005 -0.00064 -0.00069 2.76917 D110 -2.74530 -0.00016 -0.00052 -0.00163 -0.00215 -2.74745 D111 0.00037 0.00001 -0.00008 0.00026 0.00018 0.00055 D112 -3.12530 0.00002 -0.00032 0.00023 -0.00008 -3.12539 D113 3.10906 -0.00002 0.00002 -0.00005 -0.00002 3.10904 D114 -0.01661 -0.00000 -0.00021 -0.00008 -0.00029 -0.01689 D115 0.71265 -0.00006 -0.00054 -0.00154 -0.00208 0.71057 D116 1.27641 -0.00021 -0.00149 -0.00554 -0.00703 1.26939 D117 -1.29672 0.00012 0.00081 0.00260 0.00340 -1.29332 D118 -0.73595 0.00003 -0.00001 -0.00024 -0.00025 -0.73620 D119 -0.01542 -0.00008 -0.00032 -0.00105 -0.00137 -0.01679 D120 -2.76266 -0.00013 -0.00051 -0.00133 -0.00183 -2.76449 D121 2.74682 0.00024 0.00045 0.00075 0.00119 2.74801 D122 1.31777 -0.00010 0.00025 0.00027 0.00052 1.31829 D123 -1.22672 0.00003 0.00025 0.00371 0.00395 -1.22277 D124 -0.67737 -0.00000 0.00036 0.00190 0.00226 -0.67511 D125 0.04049 0.00002 0.00045 0.00156 0.00201 0.04250 D126 0.75931 -0.00005 0.00038 0.00115 0.00153 0.76084 D127 -2.74209 0.00024 0.00090 0.00211 0.00300 -2.73908 D128 2.78639 -0.00001 0.00028 0.00109 0.00137 2.78776 D129 -0.72183 -0.00003 0.00104 -0.00930 -0.00830 -0.73012 D130 1.36083 0.00003 -0.00033 -0.00777 -0.00811 1.35272 D131 -2.85564 -0.00005 -0.00001 -0.00959 -0.00966 -2.86530 D132 2.45745 -0.00036 -0.00329 -0.01078 -0.01404 2.44341 D133 -1.74308 -0.00030 -0.00467 -0.00924 -0.01385 -1.75693 D134 0.32363 -0.00038 -0.00434 -0.01106 -0.01540 0.30824 Item Value Threshold Converged? Maximum Force 0.006131 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.032382 0.001800 NO RMS Displacement 0.004856 0.001200 NO Predicted change in Energy=-1.382803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072517 -0.049936 0.020061 2 6 0 -0.067245 -0.020265 1.535211 3 6 0 1.243909 -0.025367 2.222744 4 6 0 2.553756 -0.008043 1.635783 5 6 0 3.504506 0.005341 2.688480 6 6 0 2.799162 0.001866 3.926091 7 6 0 1.410987 -0.013411 3.644339 8 1 0 0.601702 -0.005165 4.355914 9 1 0 3.248026 0.036993 4.906195 10 1 0 4.576843 0.045446 2.575732 11 1 0 2.780080 -0.002266 0.581538 12 8 0 -1.105938 -0.014507 2.169212 13 1 0 -1.096489 0.038965 -0.337030 14 1 0 0.535007 0.758770 -0.393144 15 1 0 0.353382 -0.992180 -0.336807 16 6 0 3.433422 3.388320 2.676100 17 6 0 2.449362 3.382093 1.630630 18 6 0 1.167510 3.368613 2.237236 19 6 0 1.343060 3.359433 3.650627 20 6 0 2.732967 3.371038 3.923282 21 1 0 3.206396 3.354310 4.891393 22 1 0 0.551672 3.317148 4.382264 23 1 0 0.219876 3.337922 1.722285 24 1 0 2.647249 3.387969 0.570948 25 6 0 4.900850 3.394135 2.540454 26 8 0 5.625618 3.490778 3.512480 27 6 0 5.486833 3.318264 1.139256 28 1 0 4.956492 2.601859 0.511284 29 1 0 5.406792 4.302838 0.669239 30 1 0 6.539713 3.050976 1.208022 31 26 0 2.265856 1.682952 2.803301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515450 0.000000 3 C 2.566202 1.480491 0.000000 4 C 3.083767 2.622959 1.435452 0.000000 5 C 4.463027 3.753411 2.308279 1.418547 0.000000 6 C 4.848329 3.732705 2.306717 2.303439 1.424501 7 C 3.916313 2.575585 1.431429 2.310897 2.301487 8 H 4.388188 2.898980 2.227836 3.348079 3.347644 9 H 5.908288 4.728407 3.349818 3.343595 2.232721 10 H 5.306327 4.759681 3.352322 2.231423 1.078993 11 H 2.907721 3.002845 2.248091 1.078280 2.228016 12 O 2.384966 1.216911 2.350482 3.698371 4.639637 13 H 1.088088 2.137320 3.469012 4.149517 5.506723 14 H 1.092626 2.165215 2.821397 2.963088 4.345341 15 H 1.093877 2.150813 2.877337 3.114688 4.480736 16 C 5.582809 5.017445 4.080779 3.659420 3.383748 17 C 4.553310 4.233020 3.662581 3.391747 3.692537 18 C 4.259109 3.674501 3.394871 3.699355 4.120287 19 C 5.177708 4.229220 3.674990 4.106735 4.104571 20 C 5.899910 5.004499 4.079790 4.084477 3.667141 21 H 6.787491 5.776543 4.732363 4.725501 4.019613 22 H 5.545781 4.430248 4.039199 4.754829 4.749337 23 H 3.802716 3.375627 3.551171 4.080437 4.777910 24 H 4.418121 4.462549 4.043347 3.560269 4.081789 25 C 6.553502 6.111515 5.016687 4.231087 3.668189 26 O 7.563226 6.974647 5.764205 5.019968 4.162494 27 C 6.595737 6.492330 5.509648 4.462488 4.159949 28 H 5.706509 5.758637 4.859494 3.721456 3.686510 29 H 7.027866 7.028813 6.202929 5.259061 5.115125 30 H 7.399223 7.293249 6.207986 5.042662 4.547541 31 Fe 4.027072 3.154737 2.073590 2.074958 2.088497 6 7 8 9 10 6 C 0.000000 7 C 1.416562 0.000000 8 H 2.239113 1.077659 0.000000 9 H 1.078571 2.229245 2.703260 0.000000 10 H 2.232827 3.341860 4.355842 2.682701 0.000000 11 H 3.344610 3.354890 4.357895 4.350077 2.684668 12 O 4.282137 2.917347 2.774489 5.143027 5.697618 13 H 5.775091 4.705473 4.990944 6.809274 6.377376 14 H 4.935088 4.202960 4.810571 5.997034 5.065520 15 H 5.014206 4.233915 4.801821 6.076777 5.234231 16 C 3.665083 4.074249 4.728230 4.029775 3.534444 17 C 4.100907 4.081996 4.723826 4.749408 4.068489 18 C 4.104815 3.671145 4.023843 4.748850 4.773004 19 C 3.670064 3.373533 3.516754 4.030378 4.753447 20 C 3.369824 3.644164 4.015994 3.513866 4.034269 21 H 3.512340 4.014995 4.284536 3.317611 4.264855 22 H 4.031179 3.517894 3.322794 4.278346 5.492686 23 H 4.758019 4.042829 4.272941 5.495735 5.527380 24 H 4.769251 4.747996 5.479379 5.512199 4.349133 25 C 4.224284 5.000908 5.773544 4.427071 3.364512 26 O 4.509150 5.482685 6.178408 4.418599 3.721255 27 C 5.097894 5.829925 6.727301 5.474379 3.688209 28 H 4.803639 5.406134 6.367256 5.367741 3.307768 29 H 5.992093 6.591485 7.432318 6.388231 4.738029 30 H 5.538655 6.452127 7.383035 5.796187 3.841445 31 Fe 2.090724 2.077449 2.833682 2.845347 2.841457 11 12 13 14 15 11 H 0.000000 12 O 4.197856 0.000000 13 H 3.984125 2.506830 0.000000 14 H 2.563110 3.139478 1.784110 0.000000 15 H 2.777076 3.060324 1.779153 1.761246 0.000000 16 C 4.038578 5.695784 6.388836 4.973489 6.144350 17 C 3.558631 4.946425 5.255592 3.826517 5.234329 18 C 4.087119 4.076604 4.779027 3.759021 5.128842 19 C 4.773400 4.424438 5.733961 4.875292 5.984615 20 C 4.748541 5.410718 6.627043 5.503317 6.545872 21 H 5.479343 6.111909 7.539413 6.465251 7.373313 22 H 5.516324 4.329573 5.977848 5.417573 6.393689 23 H 4.360367 3.632673 4.105694 3.350578 4.796610 24 H 3.392853 5.312034 5.104491 3.507666 5.027081 25 C 4.457640 6.916514 7.450178 5.883173 6.942467 26 O 5.374836 7.707479 8.480593 6.973670 7.918989 27 C 4.320125 7.458740 7.501557 5.780989 6.863746 28 H 3.394580 6.807874 6.627718 4.874884 5.901270 29 H 5.043929 7.956446 7.841291 6.117463 7.388253 30 H 4.883606 8.293193 8.352902 6.623777 7.550119 31 Fe 2.835598 3.827849 4.885666 3.750627 4.546885 16 17 18 19 20 16 C 0.000000 17 C 1.435765 0.000000 18 C 2.308105 1.418202 0.000000 19 C 2.306545 2.303216 1.424280 0.000000 20 C 1.430524 2.310152 2.300741 1.416445 0.000000 21 H 2.227155 3.347603 3.346910 2.238649 1.077801 22 H 3.349709 3.343193 2.232275 1.078600 2.229713 23 H 3.352489 2.231806 1.078947 2.231705 3.340824 24 H 2.247161 1.078017 2.228569 3.344569 3.353472 25 C 1.473695 2.614903 3.745720 3.727138 2.571471 26 O 2.348563 3.693477 4.638522 4.286798 2.924128 27 C 2.565793 3.077621 4.456977 4.845568 3.916294 28 H 2.761284 2.854366 4.233581 4.846265 4.144566 29 H 2.959395 3.243214 4.615506 5.127631 4.313512 30 H 3.452260 4.125434 5.479118 5.750362 4.686832 31 Fe 2.070669 2.072658 2.090034 2.092868 2.078986 21 22 23 24 25 21 H 0.000000 22 H 2.703360 0.000000 23 H 4.354631 2.680673 0.000000 24 H 4.356607 4.350011 2.687047 0.000000 25 C 2.898219 4.723722 4.752270 2.992943 0.000000 26 O 2.787948 5.150883 5.696508 4.187345 1.216332 27 C 4.390925 5.905330 5.299164 2.896734 1.520686 28 H 4.776440 5.907501 4.944071 2.440109 2.179066 29 H 4.854691 6.191150 5.379968 2.908904 2.140832 30 H 4.976970 6.782574 6.347215 3.958624 2.139861 31 Fe 2.835169 2.846427 2.844917 2.834774 3.152845 26 27 28 29 30 26 O 0.000000 27 C 2.383530 0.000000 28 H 3.200795 1.090343 0.000000 29 H 2.965020 1.093941 1.766649 0.000000 30 H 2.517841 1.088452 1.787104 1.772274 0.000000 31 Fe 3.880615 3.977183 3.652021 4.613404 4.762590 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.323933 0.311446 1.900064 2 6 0 -3.055596 0.015771 0.438162 3 6 0 -1.908221 0.694588 -0.205726 4 6 0 -0.956207 1.587495 0.391691 5 6 0 -0.023935 1.965601 -0.608401 6 6 0 -0.383096 1.312386 -1.822286 7 6 0 -1.537390 0.528356 -1.578258 8 1 0 -2.057627 -0.101497 -2.281101 9 1 0 0.152656 1.380676 -2.755892 10 1 0 0.830591 2.609615 -0.469629 11 1 0 -0.945216 1.913208 1.419542 12 8 0 -3.771617 -0.738028 -0.194272 13 1 0 -4.140748 -0.316923 2.249211 14 1 0 -2.434203 0.133967 2.508925 15 1 0 -3.599159 1.362811 2.024357 16 6 0 1.908342 -0.683726 0.226539 17 6 0 0.955078 -1.088994 1.220755 18 6 0 0.030695 -1.971359 0.605738 19 6 0 0.394463 -2.114631 -0.763831 20 6 0 1.546487 -1.325056 -0.999901 21 1 0 2.069231 -1.199611 -1.934062 22 1 0 -0.138065 -2.698259 -1.498113 23 1 0 -0.821732 -2.432182 1.080223 24 1 0 0.942719 -0.779720 2.253382 25 6 0 3.051873 0.232000 0.386407 26 8 0 3.841022 0.422706 -0.519318 27 6 0 3.243176 0.903350 1.737399 28 1 0 2.299357 1.246440 2.162064 29 1 0 3.682590 0.181043 2.431587 30 1 0 3.930974 1.739417 1.624907 31 26 0 0.000884 -0.104606 -0.333723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8788892 0.3446505 0.3354880 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.6574295366 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.31D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.016439 -0.000200 0.000024 Ang= -1.88 deg. ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -1956.30553255 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004613 -0.000031390 0.000007227 2 6 0.000052103 0.000062495 -0.000045224 3 6 -0.000126438 -0.000073289 0.000062766 4 6 -0.000124135 -0.000198176 0.000199934 5 6 -0.000097964 0.000063100 0.000152604 6 6 -0.000067336 0.000005408 0.000119878 7 6 0.000033099 0.000054631 0.000137659 8 1 0.000004503 0.000015164 0.000001050 9 1 0.000046791 0.000030365 -0.000025878 10 1 -0.000012697 -0.000116037 -0.000037979 11 1 0.000012747 -0.000024946 -0.000008374 12 8 -0.000035670 0.000000633 0.000001932 13 1 -0.000003744 -0.000000580 0.000010966 14 1 0.000000535 0.000003974 -0.000002267 15 1 0.000006827 -0.000000655 0.000005603 16 6 -0.002385560 0.000941318 0.000456557 17 6 -0.000178363 -0.000131510 0.000095405 18 6 -0.000157661 -0.000091833 0.000118928 19 6 0.000119215 -0.000213060 0.000077319 20 6 -0.000370893 0.000108921 0.000782464 21 1 -0.000029764 0.000022969 -0.000047345 22 1 0.000009577 -0.000004786 -0.000041779 23 1 0.000052784 -0.000050333 -0.000159445 24 1 -0.000231788 0.000006052 -0.000140955 25 6 0.003725584 -0.000035304 -0.003737152 26 8 -0.000083410 -0.000802650 0.001629750 27 6 -0.000459931 0.000456065 0.002497683 28 1 0.000009671 -0.000159800 -0.000483117 29 1 -0.000126434 0.000016266 -0.000752010 30 1 -0.000008012 0.000173712 -0.000044651 31 26 0.000421750 -0.000026726 -0.000831552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003737152 RMS 0.000715527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003124499 RMS 0.000275093 Search for a local minimum. Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.80D-04 DEPred=-1.38D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 1.4270D+00 1.6163D-01 Trust test= 1.30D+00 RLast= 5.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00552 0.00803 0.01052 0.01871 0.02809 Eigenvalues --- 0.02926 0.03011 0.03127 0.03151 0.03232 Eigenvalues --- 0.03282 0.03367 0.03429 0.03491 0.03511 Eigenvalues --- 0.03570 0.03618 0.03660 0.03770 0.03785 Eigenvalues --- 0.03816 0.03839 0.03892 0.04002 0.04209 Eigenvalues --- 0.04308 0.04534 0.04774 0.05201 0.05341 Eigenvalues --- 0.05518 0.05807 0.06180 0.07201 0.07363 Eigenvalues --- 0.08045 0.08441 0.11062 0.11642 0.11975 Eigenvalues --- 0.12495 0.13240 0.13738 0.13990 0.14960 Eigenvalues --- 0.15494 0.15759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16064 0.16179 0.17342 0.21440 0.22985 Eigenvalues --- 0.24992 0.25004 0.26818 0.28795 0.29525 Eigenvalues --- 0.30327 0.30739 0.32132 0.34139 0.34369 Eigenvalues --- 0.34519 0.34541 0.34739 0.34777 0.34823 Eigenvalues --- 0.34911 0.34934 0.35027 0.35497 0.36096 Eigenvalues --- 0.36130 0.36134 0.36138 0.36161 0.36181 Eigenvalues --- 0.36201 0.36287 0.37944 0.39110 0.60389 Eigenvalues --- 0.96387 1.02589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.16683789D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.95386 -0.95386 Iteration 1 RMS(Cart)= 0.00516827 RMS(Int)= 0.00002003 Iteration 2 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86378 -0.00001 0.00027 -0.00019 0.00007 2.86386 R2 2.05619 0.00000 -0.00002 0.00002 0.00000 2.05619 R3 2.06476 0.00001 0.00004 0.00000 0.00004 2.06481 R4 2.06713 -0.00000 -0.00002 0.00001 -0.00001 2.06712 R5 2.79772 -0.00000 -0.00043 0.00017 -0.00026 2.79747 R6 2.29963 0.00003 0.00013 -0.00002 0.00011 2.29974 R7 2.71261 0.00001 -0.00005 -0.00012 -0.00017 2.71244 R8 2.70501 0.00004 0.00061 -0.00020 0.00041 2.70542 R9 3.91852 0.00001 0.00033 0.00011 0.00044 3.91896 R10 2.68067 0.00005 -0.00009 -0.00002 -0.00012 2.68055 R11 2.03765 0.00001 0.00001 0.00005 0.00006 2.03771 R12 3.92110 0.00004 0.00153 0.00003 0.00156 3.92267 R13 2.69192 -0.00002 0.00042 -0.00040 0.00003 2.69195 R14 2.03900 -0.00001 -0.00002 -0.00003 -0.00004 2.03896 R15 3.94669 0.00003 0.00183 -0.00053 0.00130 3.94798 R16 2.67691 -0.00002 -0.00053 0.00026 -0.00027 2.67664 R17 2.03820 -0.00001 0.00007 -0.00007 0.00000 2.03821 R18 3.95090 0.00001 0.00134 -0.00061 0.00073 3.95162 R19 2.03648 -0.00000 -0.00005 0.00003 -0.00002 2.03646 R20 3.92581 -0.00003 0.00066 -0.00049 0.00017 3.92598 R21 2.71320 0.00034 -0.00735 0.00494 -0.00240 2.71080 R22 2.70330 0.00038 -0.00408 0.00335 -0.00072 2.70258 R23 2.78488 0.00312 0.01187 -0.00193 0.00994 2.79482 R24 3.91300 0.00033 0.00296 0.00129 0.00424 3.91724 R25 2.68001 -0.00009 0.00364 -0.00207 0.00157 2.68159 R26 2.03716 0.00009 -0.00080 0.00079 -0.00002 2.03714 R27 3.91676 0.00016 0.00290 -0.00025 0.00266 3.91941 R28 2.69150 0.00003 -0.00094 0.00061 -0.00033 2.69117 R29 2.03891 0.00003 -0.00008 0.00013 0.00005 2.03897 R30 3.94959 -0.00002 -0.00533 0.00204 -0.00330 3.94629 R31 2.67669 -0.00011 0.00288 -0.00165 0.00122 2.67792 R32 2.03826 -0.00003 -0.00025 0.00009 -0.00016 2.03810 R33 3.95495 -0.00009 -0.00385 0.00064 -0.00322 3.95173 R34 2.03675 -0.00005 0.00039 -0.00048 -0.00010 2.03665 R35 3.92871 0.00015 0.00083 -0.00006 0.00077 3.92948 R36 2.29853 0.00119 -0.00109 0.00198 0.00089 2.29943 R37 2.87368 -0.00138 -0.01698 0.00543 -0.01156 2.86213 R38 2.06045 0.00038 0.00041 0.00054 0.00095 2.06139 R39 2.06725 0.00035 0.00132 0.00003 0.00135 2.06860 R40 2.05688 -0.00005 -0.00131 0.00123 -0.00007 2.05680 A1 1.90688 -0.00002 -0.00015 -0.00002 -0.00018 1.90670 A2 1.94086 0.00000 0.00021 -0.00014 0.00007 1.94093 A3 1.91951 0.00000 0.00001 0.00003 0.00004 1.91955 A4 1.91630 0.00000 -0.00019 0.00009 -0.00010 1.91621 A5 1.90680 0.00001 0.00007 0.00005 0.00013 1.90693 A6 1.87307 0.00000 0.00005 -0.00000 0.00005 1.87311 A7 2.05705 -0.00001 0.00036 -0.00032 0.00004 2.05709 A8 2.11532 -0.00002 -0.00033 0.00010 -0.00024 2.11509 A9 2.11063 0.00002 -0.00002 0.00019 0.00017 2.11080 A10 2.23724 -0.00000 0.00026 -0.00020 0.00006 2.23730 A11 2.17068 0.00002 -0.00012 0.00031 0.00018 2.17086 A12 2.16959 -0.00001 -0.00034 -0.00020 -0.00055 2.16905 A13 1.87495 -0.00002 -0.00013 -0.00012 -0.00025 1.87470 A14 1.88415 -0.00000 0.00025 -0.00001 0.00024 1.88439 A15 2.20357 0.00000 -0.00016 0.00001 -0.00015 2.20342 A16 2.19546 0.00000 -0.00008 -0.00001 -0.00009 2.19537 A17 2.18326 0.00002 0.00100 -0.00021 0.00078 2.18404 A18 1.88898 -0.00000 -0.00031 0.00020 -0.00010 1.88888 A19 2.20049 0.00001 0.00019 -0.00017 0.00001 2.20051 A20 2.19318 -0.00001 0.00021 -0.00003 0.00017 2.19335 A21 2.17161 0.00004 0.00217 -0.00010 0.00207 2.17368 A22 1.88857 0.00001 0.00031 -0.00025 0.00006 1.88863 A23 2.19363 0.00001 -0.00027 0.00008 -0.00019 2.19344 A24 2.20051 -0.00001 -0.00003 0.00016 0.00013 2.20065 A25 2.17484 -0.00000 0.00024 -0.00038 -0.00014 2.17470 A26 1.88810 0.00002 -0.00012 0.00017 0.00005 1.88815 A27 2.17508 -0.00001 -0.00015 0.00006 -0.00008 2.17500 A28 2.21994 -0.00001 0.00027 -0.00024 0.00003 2.21996 A29 2.17741 -0.00002 -0.00025 -0.00014 -0.00039 2.17702 A30 1.87463 -0.00015 0.00423 -0.00286 0.00138 1.87601 A31 2.23378 0.00012 -0.00026 0.00142 0.00115 2.23493 A32 2.17470 0.00003 -0.00399 0.00142 -0.00258 2.17212 A33 2.17775 0.00000 -0.00135 -0.00051 -0.00186 2.17588 A34 1.88397 0.00004 -0.00189 0.00144 -0.00046 1.88351 A35 2.20178 0.00001 0.00326 -0.00065 0.00261 2.20440 A36 2.19743 -0.00005 -0.00137 -0.00078 -0.00215 2.19528 A37 2.18570 0.00001 0.00078 -0.00048 0.00028 2.18598 A38 1.88927 0.00002 0.00053 -0.00055 -0.00001 1.88925 A39 2.20183 -0.00006 -0.00045 -0.00026 -0.00071 2.20112 A40 2.19161 0.00004 -0.00005 0.00079 0.00074 2.19234 A41 2.17472 -0.00005 -0.00135 0.00010 -0.00126 2.17347 A42 1.88800 0.00012 -0.00191 0.00159 -0.00032 1.88768 A43 2.19316 -0.00002 0.00034 -0.00047 -0.00013 2.19303 A44 2.20151 -0.00011 0.00156 -0.00112 0.00045 2.20196 A45 2.17334 -0.00006 -0.00140 0.00037 -0.00103 2.17230 A46 1.88889 -0.00003 -0.00095 0.00037 -0.00058 1.88831 A47 2.17513 -0.00001 0.00007 0.00001 0.00008 2.17521 A48 2.21906 0.00004 0.00089 -0.00038 0.00051 2.21956 A49 2.17728 0.00001 0.00052 -0.00023 0.00029 2.17757 A50 2.11775 -0.00164 -0.00121 -0.00431 -0.00553 2.11222 A51 2.05818 0.00096 -0.00044 0.00351 0.00307 2.06125 A52 2.10680 0.00069 0.00182 0.00078 0.00260 2.10940 A53 1.95631 0.00032 0.00369 -0.00188 0.00179 1.95811 A54 1.89948 0.00073 -0.00332 0.00651 0.00318 1.90266 A55 1.90370 -0.00009 0.00926 -0.00480 0.00445 1.90814 A56 1.88422 -0.00060 0.00006 -0.00395 -0.00389 1.88032 A57 1.92361 -0.00015 -0.00597 0.00282 -0.00318 1.92043 A58 1.89540 -0.00022 -0.00407 0.00153 -0.00254 1.89287 A59 1.17574 0.00001 -0.00028 0.00004 -0.00025 1.17549 A60 1.17412 0.00001 -0.00032 0.00018 -0.00014 1.17398 A61 2.79109 0.00003 0.00102 0.00031 0.00132 2.79241 A62 2.16592 -0.00001 0.00198 -0.00041 0.00157 2.16748 A63 1.90671 -0.00003 0.00003 -0.00030 -0.00026 1.90644 A64 2.16034 -0.00003 -0.00101 -0.00011 -0.00112 2.15922 A65 2.76658 -0.00009 0.00017 -0.00099 -0.00081 2.76577 A66 1.17179 0.00000 -0.00055 0.00009 -0.00046 1.17134 A67 1.18038 0.00000 -0.00030 -0.00006 -0.00036 1.18002 A68 2.16323 0.00002 0.00206 0.00004 0.00210 2.16533 A69 1.91501 0.00003 0.00152 0.00039 0.00191 1.91692 A70 2.18683 -0.00001 0.00064 -0.00010 0.00054 2.18737 A71 2.79873 -0.00001 -0.00011 -0.00015 -0.00028 2.79846 A72 2.77532 0.00007 -0.00037 0.00082 0.00045 2.77576 A73 1.17060 -0.00001 -0.00030 0.00002 -0.00028 1.17032 A74 1.90050 0.00000 0.00220 -0.00042 0.00178 1.90228 A75 2.18327 0.00005 -0.00002 0.00092 0.00090 2.18416 A76 2.80727 0.00001 0.00059 0.00011 0.00070 2.80797 A77 2.75769 -0.00001 -0.00065 0.00008 -0.00058 2.75712 A78 2.15148 0.00002 -0.00034 0.00031 -0.00003 2.15145 A79 2.15481 -0.00002 0.00135 -0.00075 0.00060 2.15541 A80 2.79468 0.00004 -0.00114 0.00091 -0.00024 2.79444 A81 2.75981 -0.00000 -0.00055 -0.00019 -0.00074 2.75906 A82 2.14021 -0.00002 -0.00126 -0.00001 -0.00127 2.13895 A83 1.88206 -0.00004 -0.00018 -0.00051 -0.00069 1.88138 A84 2.76359 -0.00003 -0.00013 -0.00049 -0.00063 2.76296 A85 2.77875 -0.00003 0.00193 -0.00091 0.00101 2.77976 A86 2.15552 -0.00001 -0.00029 -0.00034 -0.00062 2.15490 A87 1.88468 -0.00003 -0.00161 -0.00003 -0.00164 1.88304 A88 2.13814 -0.00008 -0.00020 -0.00085 -0.00105 2.13708 A89 1.17607 0.00002 -0.00143 0.00085 -0.00058 1.17549 A90 1.17425 0.00001 -0.00059 0.00028 -0.00031 1.17393 A91 1.17170 -0.00002 0.00109 -0.00069 0.00040 1.17211 A92 1.18019 0.00005 -0.00137 0.00070 -0.00068 1.17951 A93 1.16919 0.00002 0.00032 0.00017 0.00049 1.16968 D1 -3.06230 -0.00000 0.00018 -0.00136 -0.00118 -3.06348 D2 0.09987 0.00000 -0.00014 0.00007 -0.00007 0.09980 D3 -0.94429 -0.00001 -0.00002 -0.00136 -0.00138 -0.94566 D4 2.21788 -0.00000 -0.00034 0.00008 -0.00026 2.21762 D5 1.12807 -0.00001 0.00018 -0.00143 -0.00125 1.12682 D6 -1.99295 0.00000 -0.00014 0.00000 -0.00014 -1.99309 D7 0.04203 0.00001 0.00222 -0.00023 0.00199 0.04402 D8 -3.13010 -0.00000 0.00266 -0.00074 0.00192 -3.12818 D9 1.61787 0.00001 0.00286 -0.00053 0.00233 1.62020 D10 -3.12008 0.00000 0.00253 -0.00165 0.00087 -3.11920 D11 -0.00903 -0.00001 0.00297 -0.00217 0.00081 -0.00822 D12 -1.54424 0.00001 0.00318 -0.00196 0.00122 -1.54303 D13 3.12171 -0.00002 -0.00009 -0.00049 -0.00058 3.12112 D14 -0.01608 -0.00002 -0.00112 -0.00003 -0.00115 -0.01723 D15 0.00654 -0.00001 -0.00047 -0.00006 -0.00053 0.00600 D16 -3.13125 -0.00001 -0.00150 0.00041 -0.00109 -3.13235 D17 -3.12310 0.00001 -0.00011 0.00051 0.00040 -3.12270 D18 0.00636 0.00001 -0.00002 0.00033 0.00031 0.00667 D19 -0.00666 0.00000 0.00026 0.00009 0.00035 -0.00632 D20 3.12279 -0.00000 0.00035 -0.00009 0.00026 3.12305 D21 -2.80422 -0.00001 -0.00025 0.00026 0.00000 -2.80421 D22 2.72219 0.00001 -0.00016 0.00030 0.00013 2.72233 D23 -1.35267 0.00001 0.00479 -0.00113 0.00367 -1.34900 D24 -0.74426 0.00007 -0.00066 0.00144 0.00078 -0.74348 D25 -0.01525 0.00001 0.00042 0.00045 0.00086 -0.01439 D26 0.71458 0.00002 0.00139 0.00019 0.00158 0.71616 D27 1.30965 0.00001 0.00134 0.00044 0.00178 1.31143 D28 -0.00395 0.00001 0.00051 0.00001 0.00051 -0.00344 D29 -3.11210 -0.00004 -0.00234 0.00007 -0.00227 -3.11437 D30 3.13386 0.00002 0.00153 -0.00046 0.00107 3.13493 D31 0.02572 -0.00003 -0.00132 -0.00040 -0.00171 0.02400 D32 -2.75802 0.00001 -0.00024 0.00024 -0.00000 -2.75802 D33 2.77119 0.00002 -0.00002 0.00006 0.00004 2.77123 D34 -0.73439 -0.00002 0.00081 -0.00063 0.00018 -0.73421 D35 0.01557 0.00005 -0.00180 0.00113 -0.00067 0.01490 D36 0.74482 0.00003 0.00058 0.00049 0.00108 0.74590 D37 1.36084 0.00008 0.00574 0.00019 0.00593 1.36677 D38 -1.35917 -0.00015 -0.00194 -0.00171 -0.00365 -1.36282 D39 -0.00019 -0.00001 -0.00035 0.00005 -0.00030 -0.00049 D40 -3.11047 -0.00000 -0.00068 0.00038 -0.00030 -3.11076 D41 3.10813 0.00004 0.00249 -0.00002 0.00247 3.11060 D42 -0.00215 0.00005 0.00216 0.00031 0.00247 0.00033 D43 2.76767 0.00000 -0.00002 -0.00020 -0.00022 2.76745 D44 -2.74887 0.00001 0.00016 -0.00023 -0.00007 -2.74894 D45 -0.00529 -0.00002 -0.00057 -0.00065 -0.00122 -0.00651 D46 0.73083 0.00002 -0.00229 0.00039 -0.00190 0.72893 D47 1.30913 0.00006 0.00115 0.00071 0.00186 1.31099 D48 -1.33083 -0.00007 -0.00458 -0.00033 -0.00491 -1.33573 D49 -0.74427 -0.00009 -0.00019 -0.00130 -0.00148 -0.74576 D50 0.00427 0.00000 0.00005 -0.00008 -0.00003 0.00424 D51 -3.12478 0.00001 -0.00004 0.00010 0.00006 -3.12472 D52 3.11440 -0.00000 0.00037 -0.00042 -0.00004 3.11435 D53 -0.01466 0.00000 0.00028 -0.00023 0.00005 -0.01461 D54 -2.76448 0.00002 -0.00021 -0.00004 -0.00025 -2.76473 D55 2.74921 0.00002 -0.00015 0.00006 -0.00009 2.74912 D56 0.71421 -0.00001 -0.00216 -0.00014 -0.00230 0.71190 D57 1.26758 -0.00004 -0.00396 -0.00078 -0.00473 1.26286 D58 -1.27792 -0.00002 -0.00059 -0.00027 -0.00086 -1.27877 D59 -0.72963 -0.00001 -0.00140 -0.00008 -0.00148 -0.73111 D60 -0.01265 -0.00007 0.00009 -0.00099 -0.00090 -0.01355 D61 -2.73868 -0.00000 0.00011 -0.00019 -0.00008 -2.73877 D62 2.78834 -0.00001 0.00038 -0.00025 0.00013 2.78847 D63 1.33057 -0.00003 -0.00511 0.00053 -0.00457 1.32600 D64 -1.22378 0.00010 0.00258 0.00129 0.00389 -1.21989 D65 -0.67078 -0.00001 0.00076 -0.00031 0.00044 -0.67034 D66 0.04650 -0.00001 0.00053 -0.00034 0.00019 0.04669 D67 0.76556 -0.00005 0.00091 -0.00076 0.00014 0.76569 D68 0.00543 0.00001 -0.00056 0.00050 -0.00005 0.00539 D69 -3.13749 0.00003 0.00010 0.00064 0.00075 -3.13674 D70 3.13463 -0.00011 -0.00323 -0.00092 -0.00415 3.13047 D71 -0.00830 -0.00008 -0.00257 -0.00078 -0.00336 -0.01166 D72 -0.00369 -0.00002 0.00023 -0.00062 -0.00040 -0.00408 D73 3.12274 -0.00002 0.00048 -0.00043 0.00005 3.12279 D74 -3.13340 0.00009 0.00276 0.00074 0.00349 -3.12991 D75 -0.00698 0.00009 0.00301 0.00093 0.00394 -0.00304 D76 3.05327 0.00045 0.01161 0.00296 0.01456 3.06783 D77 -0.05617 0.00031 0.00603 0.00338 0.00942 -0.04675 D78 -0.10270 0.00032 0.00856 0.00128 0.00985 -0.09286 D79 3.07104 0.00018 0.00298 0.00170 0.00470 3.07575 D80 -1.65026 0.00042 0.01220 0.00188 0.01406 -1.63620 D81 1.52349 0.00028 0.00661 0.00230 0.00891 1.53240 D82 -1.32926 -0.00006 -0.00697 0.00162 -0.00536 -1.33462 D83 -0.73560 -0.00004 -0.00261 0.00069 -0.00192 -0.73753 D84 -0.00977 -0.00003 -0.00215 0.00047 -0.00168 -0.01145 D85 0.71844 -0.00004 -0.00133 0.00038 -0.00094 0.71749 D86 1.30420 -0.00003 0.00261 -0.00038 0.00222 1.30642 D87 -2.80036 -0.00004 -0.00239 0.00036 -0.00203 -2.80238 D88 2.72696 -0.00005 -0.00337 0.00063 -0.00274 2.72422 D89 -0.00513 -0.00000 0.00067 -0.00019 0.00047 -0.00466 D90 -3.11478 0.00001 -0.00042 0.00043 0.00001 -3.11477 D91 3.13779 -0.00002 0.00001 -0.00033 -0.00032 3.13747 D92 0.02814 -0.00001 -0.00108 0.00029 -0.00078 0.02736 D93 -0.73084 0.00002 0.00235 -0.00041 0.00194 -0.72890 D94 0.01726 0.00004 0.00264 -0.00015 0.00250 0.01976 D95 0.74748 0.00006 0.00322 -0.00007 0.00316 0.75063 D96 1.36389 0.00011 0.00551 0.00097 0.00647 1.37036 D97 -1.35748 -0.00004 -0.00016 -0.00115 -0.00133 -1.35882 D98 -2.76076 0.00006 0.00325 0.00005 0.00330 -2.75747 D99 2.76917 0.00011 0.00200 0.00061 0.00262 2.77179 D100 0.00286 -0.00001 -0.00053 -0.00020 -0.00072 0.00213 D101 -3.10584 0.00000 -0.00037 -0.00032 -0.00068 -3.10652 D102 3.11274 -0.00003 0.00054 -0.00084 -0.00030 3.11244 D103 0.00405 -0.00001 0.00071 -0.00096 -0.00025 0.00379 D104 -0.00213 -0.00004 -0.00191 -0.00050 -0.00241 -0.00453 D105 0.73584 -0.00006 -0.00229 -0.00073 -0.00302 0.73282 D106 1.32917 -0.00009 -0.00288 -0.00128 -0.00417 1.32501 D107 -1.34213 -0.00000 -0.00124 -0.00030 -0.00155 -1.34368 D108 -0.74426 -0.00004 -0.00208 -0.00037 -0.00244 -0.74670 D109 2.76917 -0.00001 -0.00066 -0.00018 -0.00083 2.76833 D110 -2.74745 0.00005 -0.00205 0.00052 -0.00153 -2.74898 D111 0.00055 0.00002 0.00017 0.00051 0.00069 0.00124 D112 -3.12539 0.00002 -0.00008 0.00031 0.00023 -3.12516 D113 3.10904 0.00001 -0.00002 0.00065 0.00063 3.10967 D114 -0.01689 0.00002 -0.00027 0.00045 0.00017 -0.01672 D115 0.71057 -0.00002 -0.00198 0.00018 -0.00180 0.70877 D116 1.26939 -0.00009 -0.00670 0.00001 -0.00669 1.26269 D117 -1.29332 0.00006 0.00324 0.00026 0.00350 -1.28982 D118 -0.73620 -0.00001 -0.00024 0.00001 -0.00023 -0.73643 D119 -0.01679 -0.00002 -0.00131 0.00020 -0.00111 -0.01789 D120 -2.76449 0.00001 -0.00175 0.00077 -0.00098 -2.76547 D121 2.74801 -0.00004 0.00114 -0.00067 0.00047 2.74848 D122 1.31829 -0.00005 0.00049 -0.00128 -0.00079 1.31751 D123 -1.22277 0.00011 0.00377 0.00054 0.00431 -1.21845 D124 -0.67511 0.00002 0.00216 -0.00052 0.00164 -0.67347 D125 0.04250 -0.00002 0.00192 -0.00092 0.00100 0.04350 D126 0.76084 -0.00003 0.00146 -0.00082 0.00065 0.76149 D127 -2.73908 -0.00007 0.00287 -0.00195 0.00091 -2.73817 D128 2.78776 -0.00002 0.00131 -0.00100 0.00031 2.78807 D129 -0.73012 -0.00011 -0.00791 -0.00386 -0.01175 -0.74187 D130 1.35272 -0.00018 -0.00773 -0.00566 -0.01339 1.33933 D131 -2.86530 -0.00008 -0.00921 -0.00282 -0.01204 -2.87734 D132 2.44341 -0.00021 -0.01339 -0.00334 -0.01673 2.42668 D133 -1.75693 -0.00027 -0.01321 -0.00515 -0.01837 -1.77530 D134 0.30824 -0.00017 -0.01469 -0.00231 -0.01701 0.29122 Item Value Threshold Converged? Maximum Force 0.003124 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.037002 0.001800 NO RMS Displacement 0.005163 0.001200 NO Predicted change in Energy=-5.852444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077303 -0.053749 0.021916 2 6 0 -0.070556 -0.019515 1.537002 3 6 0 1.241069 -0.025745 2.223335 4 6 0 2.550381 -0.011153 1.635332 5 6 0 3.502207 0.002898 2.686966 6 6 0 2.798022 0.001851 3.925259 7 6 0 1.409690 -0.012177 3.644950 8 1 0 0.601119 -0.002014 4.357296 9 1 0 3.248041 0.037738 4.904807 10 1 0 4.574521 0.039441 2.573013 11 1 0 2.775720 -0.008044 0.580833 12 8 0 -1.108839 -0.010468 2.171748 13 1 0 -1.101563 0.035381 -0.334294 14 1 0 0.530685 0.753053 -0.394378 15 1 0 0.347124 -0.997555 -0.332554 16 6 0 3.432915 3.390439 2.672866 17 6 0 2.449851 3.383205 1.628211 18 6 0 1.167491 3.366755 2.235614 19 6 0 1.343550 3.357383 3.648763 20 6 0 2.734263 3.370864 3.920587 21 1 0 3.208854 3.354323 4.888076 22 1 0 0.552458 3.313724 4.380518 23 1 0 0.220077 3.334657 1.720285 24 1 0 2.645074 3.389622 0.568047 25 6 0 4.905756 3.394376 2.538612 26 8 0 5.624405 3.477386 3.517012 27 6 0 5.495268 3.328071 1.145053 28 1 0 4.974736 2.608816 0.511288 29 1 0 5.408057 4.312202 0.673721 30 1 0 6.550644 3.070557 1.212224 31 26 0 2.265124 1.682571 2.801013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515488 0.000000 3 C 2.566152 1.480355 0.000000 4 C 3.083772 2.622795 1.435360 0.000000 5 C 4.463025 3.753339 2.308359 1.418486 0.000000 6 C 4.848368 3.732689 2.306819 2.303316 1.424517 7 C 3.916536 2.575777 1.431645 2.310789 2.301432 8 H 4.388446 2.899226 2.227979 3.347955 3.347587 9 H 5.908376 4.728475 3.349964 3.343440 2.232629 10 H 5.306246 4.759573 3.352376 2.231356 1.078971 11 H 2.907614 3.002612 2.247950 1.078311 2.227936 12 O 2.384894 1.216970 2.350524 3.698329 4.639760 13 H 1.088088 2.137226 3.468879 4.149492 5.506701 14 H 1.092648 2.165314 2.821983 2.963596 4.345958 15 H 1.093873 2.150874 2.876825 3.114467 4.480285 16 C 5.586734 5.019191 4.083697 3.664174 3.388279 17 C 4.558436 4.235478 3.665551 3.395854 3.695252 18 C 4.260260 3.672553 3.393320 3.699052 4.119484 19 C 5.177709 4.226426 3.672588 4.105774 4.103343 20 C 5.901908 5.004315 4.080104 4.085860 3.668073 21 H 6.789205 5.776419 4.732641 4.726559 4.020323 22 H 5.543815 4.425405 4.034808 4.752110 4.746652 23 H 3.801866 3.371725 3.547926 4.078232 4.775716 24 H 4.423393 4.464946 4.046720 3.565576 4.085877 25 C 6.561570 6.117317 5.022605 4.238081 3.673429 26 O 7.562677 6.970031 5.758399 5.015999 4.155089 27 C 6.614506 6.506793 5.523494 4.479190 4.172117 28 H 5.731652 5.780587 4.879784 3.742354 3.700369 29 H 7.040991 7.037346 6.211512 5.270902 5.124014 30 H 7.423463 7.313981 6.229047 5.067353 4.569285 31 Fe 4.028046 3.154398 2.073824 2.075786 2.089182 6 7 8 9 10 6 C 0.000000 7 C 1.416417 0.000000 8 H 2.238985 1.077649 0.000000 9 H 1.078573 2.229185 2.703247 0.000000 10 H 2.232920 3.341836 4.355836 2.682688 0.000000 11 H 3.344516 3.354828 4.357821 4.349935 2.684534 12 O 4.282350 2.917759 2.775005 5.143378 5.697727 13 H 5.775091 4.705638 4.991146 6.809349 6.377333 14 H 4.936029 4.204093 4.811808 5.998087 5.066286 15 H 5.013450 4.233268 4.801074 6.075944 5.233408 16 C 3.667984 4.076295 4.729177 4.031915 3.541528 17 C 4.102586 4.083845 4.724979 4.750299 4.072792 18 C 4.103183 3.669070 4.021308 4.747171 4.774171 19 C 3.667633 3.370211 3.512659 4.027999 4.754487 20 C 3.369620 3.643548 4.014640 3.513173 4.037436 21 H 3.512103 4.014434 4.283341 3.316859 4.267670 22 H 4.027197 3.512481 3.316176 4.274708 5.492266 23 H 4.755555 4.039903 4.269941 5.493580 5.526913 24 H 4.771924 4.750342 5.480818 5.514180 4.355039 25 C 4.227832 5.005104 5.776936 4.428760 3.371422 26 O 4.498272 5.473321 6.168120 4.405026 3.716565 27 C 5.105724 5.839408 6.735033 5.478327 3.701612 28 H 4.815553 5.422085 6.382534 5.375400 3.318520 29 H 5.996992 6.596620 7.435580 6.390524 4.749587 30 H 5.555150 6.469221 7.397907 5.808644 3.865809 31 Fe 2.091108 2.077540 2.833507 2.845620 2.843444 11 12 13 14 15 11 H 0.000000 12 O 4.197716 0.000000 13 H 3.984051 2.506471 0.000000 14 H 2.563295 3.139428 1.784067 0.000000 15 H 2.776956 3.060343 1.779228 1.761291 0.000000 16 C 4.044526 5.696035 6.392253 4.978626 6.148914 17 C 3.564233 4.947395 5.260407 3.832982 5.239954 18 C 4.088272 4.073253 4.780280 3.762155 5.129882 19 C 4.773825 4.420204 5.734023 4.877527 5.984082 20 C 4.751074 5.409370 6.628953 5.507051 6.547575 21 H 5.481374 6.110870 7.541102 6.468656 7.374505 22 H 5.514947 4.323057 5.976015 5.418222 6.390801 23 H 4.359278 3.627629 4.105270 3.351559 4.795659 24 H 3.400201 5.312658 5.109055 3.514029 5.033784 25 C 4.466141 6.921193 7.458171 5.892390 6.950811 26 O 5.374419 7.701391 8.480482 6.976169 7.917951 27 C 4.340962 7.470888 7.519870 5.800658 6.884602 28 H 3.418840 6.828445 6.652742 4.900374 5.927291 29 H 5.059877 7.962380 7.853817 6.131650 7.403996 30 H 4.911873 8.311503 8.376173 6.647698 7.577568 31 Fe 2.836915 3.827007 4.886508 3.752706 4.547642 16 17 18 19 20 16 C 0.000000 17 C 1.434494 0.000000 18 C 2.307357 1.419034 0.000000 19 C 2.306277 2.303737 1.424106 0.000000 20 C 1.430142 2.309986 2.300854 1.417093 0.000000 21 H 2.226806 3.347184 3.347070 2.239479 1.077750 22 H 3.349476 3.343669 2.231970 1.078516 2.230487 23 H 3.351544 2.232202 1.078975 2.231981 3.341224 24 H 2.247433 1.078007 2.228128 3.344520 3.353779 25 C 1.478953 2.619242 3.750627 3.731369 2.574061 26 O 2.350057 3.695163 4.638782 4.284562 2.920126 27 C 2.567372 3.083998 4.463236 4.848318 3.915171 28 H 2.767772 2.867444 4.247692 4.856914 4.150151 29 H 2.957603 3.244236 4.616902 5.126673 4.310154 30 H 3.457750 4.133679 5.487568 5.756112 4.689369 31 Fe 2.072913 2.074064 2.088289 2.091165 2.079392 21 22 23 24 25 21 H 0.000000 22 H 2.704756 0.000000 23 H 4.355236 2.680999 0.000000 24 H 4.356804 4.349682 2.685383 0.000000 25 C 2.898459 4.727613 4.756975 2.998971 0.000000 26 O 2.780260 5.147530 5.696960 4.192911 1.216804 27 C 4.386183 5.907605 5.306465 2.908664 1.514572 28 H 4.778116 5.918139 4.959364 2.457682 2.175294 29 H 4.849207 6.189842 5.382010 2.914857 2.138347 30 H 4.975939 6.787890 6.356411 3.971176 2.137714 31 Fe 2.835703 2.844067 2.842459 2.836286 3.157858 26 27 28 29 30 26 O 0.000000 27 C 2.380160 0.000000 28 H 3.195444 1.090843 0.000000 29 H 2.971200 1.094657 1.765127 0.000000 30 H 2.517038 1.088414 1.785498 1.771207 0.000000 31 Fe 3.875407 3.985436 3.666438 4.617180 4.776655 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.327913 0.262274 1.906296 2 6 0 -3.056594 0.003750 0.437876 3 6 0 -1.909291 0.700145 -0.186768 4 6 0 -0.958366 1.577434 0.434816 5 6 0 -0.025043 1.982121 -0.553739 6 6 0 -0.382861 1.361376 -1.784953 7 6 0 -1.536984 0.570799 -1.563091 8 1 0 -2.056294 -0.040288 -2.282964 9 1 0 0.153867 1.454828 -2.715818 10 1 0 0.827861 2.624219 -0.397398 11 1 0 -0.949047 1.876447 1.470798 12 8 0 -3.771222 -0.734219 -0.214599 13 1 0 -4.145156 -0.375098 2.237666 14 1 0 -2.439371 0.069609 2.512311 15 1 0 -3.603755 1.310064 2.056647 16 6 0 1.908783 -0.693091 0.210451 17 6 0 0.955840 -1.123185 1.192638 18 6 0 0.028334 -1.985643 0.552673 19 6 0 0.391679 -2.091298 -0.820241 20 6 0 1.545992 -1.297524 -1.033875 21 1 0 2.069423 -1.146450 -1.963790 22 1 0 -0.142261 -2.652897 -1.570381 23 1 0 -0.825074 -2.457144 1.014808 24 1 0 0.942316 -0.844196 2.233830 25 6 0 3.056688 0.221356 0.393216 26 8 0 3.833841 0.441859 -0.516742 27 6 0 3.258834 0.848874 1.756772 28 1 0 2.320677 1.190238 2.196397 29 1 0 3.691654 0.103629 2.431717 30 1 0 3.954872 1.681200 1.670691 31 26 0 0.000182 -0.095369 -0.334470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8793614 0.3443770 0.3351194 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.3317886485 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.32D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999908 -0.013595 -0.000295 0.000187 Ang= -1.56 deg. ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1956.30559963 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011003 0.000036880 0.000012692 2 6 -0.000017282 -0.000098697 -0.000051008 3 6 -0.000079303 -0.000025750 0.000208713 4 6 -0.000123216 -0.000137958 0.000113301 5 6 -0.000157370 -0.000028575 0.000152161 6 6 0.000011046 0.000041465 0.000099169 7 6 -0.000077616 0.000114419 0.000023342 8 1 0.000003013 0.000020160 0.000012558 9 1 0.000034228 0.000040526 -0.000023257 10 1 -0.000004501 -0.000018753 -0.000029855 11 1 0.000013409 0.000002181 -0.000000410 12 8 0.000005103 0.000045693 -0.000005726 13 1 -0.000001982 -0.000005259 0.000001221 14 1 0.000005120 0.000000632 0.000005726 15 1 0.000005802 0.000001316 0.000013294 16 6 0.000561878 0.000692145 0.000056594 17 6 -0.001154103 -0.000213200 0.000046348 18 6 0.000008790 0.000075591 -0.000210546 19 6 0.000359463 -0.000086050 0.000152931 20 6 -0.000846806 0.000070450 0.000640781 21 1 -0.000028772 -0.000000705 -0.000030976 22 1 0.000003175 0.000023073 0.000023441 23 1 0.000042132 -0.000019597 -0.000097874 24 1 0.000000748 -0.000018242 -0.000144342 25 6 0.000646350 -0.000432341 -0.000047547 26 8 -0.000129134 -0.000578094 0.000826645 27 6 0.000366978 0.000731015 -0.000617114 28 1 -0.000152917 -0.000077088 -0.000172797 29 1 -0.000242097 -0.000201045 -0.000446001 30 1 0.000021996 0.000126936 0.000308312 31 26 0.000914863 -0.000081126 -0.000819775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154103 RMS 0.000301096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819411 RMS 0.000137313 Search for a local minimum. Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -6.71D-05 DEPred=-5.85D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 1.4270D+00 1.6666D-01 Trust test= 1.15D+00 RLast= 5.56D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00552 0.00803 0.01052 0.01300 0.02809 Eigenvalues --- 0.02878 0.03008 0.03127 0.03152 0.03229 Eigenvalues --- 0.03286 0.03369 0.03428 0.03490 0.03531 Eigenvalues --- 0.03565 0.03617 0.03662 0.03770 0.03785 Eigenvalues --- 0.03815 0.03836 0.03894 0.04001 0.04157 Eigenvalues --- 0.04314 0.04451 0.04753 0.04997 0.05323 Eigenvalues --- 0.05517 0.05717 0.06182 0.07202 0.07363 Eigenvalues --- 0.08017 0.08397 0.11064 0.11656 0.12058 Eigenvalues --- 0.12684 0.13228 0.13759 0.13981 0.14948 Eigenvalues --- 0.15633 0.15725 0.16000 0.16000 0.16000 Eigenvalues --- 0.16036 0.16283 0.17759 0.21144 0.23091 Eigenvalues --- 0.24995 0.25004 0.28028 0.28818 0.29269 Eigenvalues --- 0.30312 0.30737 0.30936 0.34369 0.34460 Eigenvalues --- 0.34519 0.34711 0.34753 0.34797 0.34826 Eigenvalues --- 0.34907 0.35026 0.35042 0.35484 0.35848 Eigenvalues --- 0.36129 0.36134 0.36138 0.36162 0.36191 Eigenvalues --- 0.36201 0.36288 0.36435 0.43548 0.59846 Eigenvalues --- 0.96387 1.00676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-4.68615167D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38503 -0.04321 -0.34183 Iteration 1 RMS(Cart)= 0.00334722 RMS(Int)= 0.00001079 Iteration 2 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86386 -0.00003 0.00012 -0.00013 -0.00001 2.86385 R2 2.05619 0.00000 -0.00001 0.00001 0.00000 2.05619 R3 2.06481 0.00000 0.00003 -0.00000 0.00003 2.06483 R4 2.06712 -0.00001 -0.00001 -0.00001 -0.00002 2.06710 R5 2.79747 0.00001 -0.00025 0.00015 -0.00010 2.79736 R6 2.29974 -0.00001 0.00009 -0.00005 0.00004 2.29978 R7 2.71244 0.00003 -0.00008 -0.00000 -0.00009 2.71235 R8 2.70542 -0.00004 0.00038 -0.00024 0.00013 2.70555 R9 3.91896 -0.00000 0.00029 0.00001 0.00030 3.91926 R10 2.68055 0.00006 -0.00008 0.00000 -0.00008 2.68047 R11 2.03771 0.00001 0.00003 0.00001 0.00003 2.03775 R12 3.92267 -0.00000 0.00115 -0.00030 0.00086 3.92353 R13 2.69195 -0.00003 0.00016 -0.00022 -0.00006 2.69189 R14 2.03896 -0.00000 -0.00002 0.00001 -0.00001 2.03895 R15 3.94798 -0.00004 0.00115 -0.00060 0.00056 3.94854 R16 2.67664 0.00003 -0.00030 0.00025 -0.00005 2.67659 R17 2.03821 -0.00001 0.00003 -0.00004 -0.00001 2.03820 R18 3.95162 -0.00003 0.00076 -0.00060 0.00016 3.95178 R19 2.03646 0.00000 -0.00003 0.00003 0.00000 2.03646 R20 3.92598 -0.00004 0.00030 -0.00041 -0.00011 3.92587 R21 2.71080 0.00061 -0.00356 0.00354 -0.00001 2.71079 R22 2.70258 0.00042 -0.00174 0.00223 0.00049 2.70307 R23 2.79482 0.00052 0.00808 -0.00325 0.00483 2.79964 R24 3.91724 0.00012 0.00269 -0.00049 0.00220 3.91944 R25 2.68159 -0.00033 0.00191 -0.00174 0.00018 2.68176 R26 2.03714 0.00014 -0.00030 0.00047 0.00017 2.03731 R27 3.91941 0.00005 0.00206 -0.00072 0.00135 3.92077 R28 2.69117 0.00013 -0.00046 0.00049 0.00003 2.69120 R29 2.03897 0.00001 -0.00001 0.00003 0.00002 2.03899 R30 3.94629 0.00014 -0.00318 0.00224 -0.00094 3.94535 R31 2.67792 -0.00033 0.00150 -0.00143 0.00007 2.67799 R32 2.03810 0.00001 -0.00015 0.00011 -0.00004 2.03806 R33 3.95173 0.00003 -0.00262 0.00125 -0.00138 3.95035 R34 2.03665 -0.00004 0.00010 -0.00018 -0.00008 2.03657 R35 3.92948 0.00004 0.00059 -0.00050 0.00009 3.92957 R36 2.29943 0.00055 -0.00005 0.00074 0.00070 2.30012 R37 2.86213 0.00082 -0.01054 0.00638 -0.00415 2.85797 R38 2.06139 0.00022 0.00051 0.00029 0.00080 2.06220 R39 2.06860 0.00003 0.00099 -0.00039 0.00060 2.06921 R40 2.05680 0.00001 -0.00050 0.00038 -0.00012 2.05668 A1 1.90670 0.00000 -0.00012 0.00008 -0.00004 1.90666 A2 1.94093 -0.00001 0.00010 -0.00011 -0.00001 1.94092 A3 1.91955 -0.00001 0.00002 -0.00006 -0.00004 1.91951 A4 1.91621 0.00000 -0.00011 0.00008 -0.00002 1.91618 A5 1.90693 0.00001 0.00007 0.00002 0.00010 1.90702 A6 1.87311 0.00001 0.00004 -0.00001 0.00002 1.87313 A7 2.05709 -0.00004 0.00014 -0.00021 -0.00006 2.05703 A8 2.11509 0.00002 -0.00021 0.00018 -0.00003 2.11506 A9 2.11080 0.00003 0.00006 0.00009 0.00015 2.11095 A10 2.23730 -0.00002 0.00012 -0.00020 -0.00008 2.23722 A11 2.17086 0.00001 0.00003 0.00017 0.00019 2.17105 A12 2.16905 -0.00000 -0.00033 -0.00009 -0.00043 2.16862 A13 1.87470 0.00000 -0.00014 0.00002 -0.00011 1.87459 A14 1.88439 -0.00002 0.00018 -0.00008 0.00010 1.88449 A15 2.20342 0.00002 -0.00012 0.00008 -0.00003 2.20339 A16 2.19537 0.00001 -0.00006 -0.00000 -0.00007 2.19530 A17 2.18404 0.00001 0.00066 -0.00031 0.00035 2.18439 A18 1.88888 0.00001 -0.00015 0.00015 -0.00000 1.88888 A19 2.20051 0.00000 0.00007 -0.00013 -0.00006 2.20045 A20 2.19335 -0.00002 0.00014 -0.00004 0.00010 2.19345 A21 2.17368 0.00000 0.00158 -0.00054 0.00103 2.17471 A22 1.88863 -0.00002 0.00013 -0.00015 -0.00002 1.88861 A23 2.19344 0.00002 -0.00017 0.00007 -0.00010 2.19334 A24 2.20065 0.00000 0.00004 0.00008 0.00012 2.20076 A25 2.17470 -0.00001 0.00003 -0.00028 -0.00025 2.17444 A26 1.88815 0.00003 -0.00002 0.00006 0.00004 1.88819 A27 2.17500 -0.00001 -0.00008 0.00008 0.00001 2.17500 A28 2.21996 -0.00001 0.00011 -0.00015 -0.00004 2.21992 A29 2.17702 -0.00001 -0.00024 -0.00008 -0.00032 2.17670 A30 1.87601 -0.00028 0.00204 -0.00205 -0.00001 1.87600 A31 2.23493 0.00016 0.00035 0.00056 0.00090 2.23584 A32 2.17212 0.00011 -0.00243 0.00149 -0.00094 2.17117 A33 2.17588 -0.00003 -0.00120 -0.00025 -0.00146 2.17443 A34 1.88351 0.00006 -0.00086 0.00092 0.00006 1.88357 A35 2.20440 -0.00001 0.00218 -0.00107 0.00111 2.20551 A36 2.19528 -0.00005 -0.00132 0.00014 -0.00117 2.19410 A37 2.18598 -0.00002 0.00039 -0.00043 -0.00005 2.18593 A38 1.88925 0.00003 0.00019 -0.00024 -0.00005 1.88920 A39 2.20112 -0.00008 -0.00043 -0.00008 -0.00051 2.20061 A40 2.19234 0.00005 0.00027 0.00030 0.00056 2.19291 A41 2.17347 0.00002 -0.00097 0.00037 -0.00060 2.17287 A42 1.88768 0.00015 -0.00081 0.00098 0.00016 1.88784 A43 2.19303 -0.00002 0.00007 -0.00016 -0.00009 2.19293 A44 2.20196 -0.00013 0.00073 -0.00081 -0.00007 2.20189 A45 2.17230 -0.00000 -0.00090 0.00050 -0.00040 2.17191 A46 1.88831 0.00004 -0.00056 0.00039 -0.00016 1.88814 A47 2.17521 -0.00004 0.00005 0.00002 0.00007 2.17528 A48 2.21956 0.00000 0.00051 -0.00041 0.00010 2.21966 A49 2.17757 -0.00001 0.00030 -0.00029 0.00001 2.17758 A50 2.11222 -0.00071 -0.00256 -0.00112 -0.00369 2.10853 A51 2.06125 0.00009 0.00102 0.00058 0.00160 2.06285 A52 2.10940 0.00062 0.00165 0.00050 0.00214 2.11154 A53 1.95811 -0.00002 0.00201 -0.00164 0.00036 1.95846 A54 1.90266 0.00054 0.00003 0.00313 0.00316 1.90582 A55 1.90814 -0.00046 0.00503 -0.00421 0.00081 1.90895 A56 1.88032 -0.00036 -0.00148 -0.00164 -0.00312 1.87720 A57 1.92043 0.00022 -0.00336 0.00252 -0.00086 1.91957 A58 1.89287 0.00009 -0.00243 0.00206 -0.00038 1.89248 A59 1.17549 0.00002 -0.00020 0.00006 -0.00014 1.17535 A60 1.17398 0.00002 -0.00017 0.00013 -0.00004 1.17394 A61 2.79241 0.00005 0.00088 0.00017 0.00104 2.79345 A62 2.16748 -0.00007 0.00131 -0.00044 0.00087 2.16835 A63 1.90644 -0.00003 -0.00009 -0.00009 -0.00017 1.90627 A64 2.15922 -0.00002 -0.00080 -0.00004 -0.00084 2.15838 A65 2.76577 -0.00015 -0.00025 -0.00077 -0.00102 2.76475 A66 1.17134 0.00002 -0.00037 0.00017 -0.00021 1.17113 A67 1.18002 0.00000 -0.00025 0.00007 -0.00017 1.17985 A68 2.16533 0.00002 0.00155 -0.00017 0.00138 2.16671 A69 1.91692 0.00002 0.00128 0.00006 0.00134 1.91826 A70 2.18737 -0.00003 0.00044 -0.00006 0.00037 2.18774 A71 2.79846 -0.00001 -0.00015 -0.00014 -0.00029 2.79816 A72 2.77576 0.00013 0.00004 0.00064 0.00068 2.77644 A73 1.17032 0.00001 -0.00021 0.00010 -0.00011 1.17020 A74 1.90228 -0.00003 0.00147 -0.00047 0.00100 1.90327 A75 2.18416 0.00010 0.00034 0.00058 0.00092 2.18508 A76 2.80797 0.00000 0.00048 0.00006 0.00054 2.80851 A77 2.75712 -0.00001 -0.00045 0.00013 -0.00033 2.75679 A78 2.15145 0.00006 -0.00013 0.00029 0.00015 2.15160 A79 2.15541 -0.00006 0.00071 -0.00062 0.00010 2.15550 A80 2.79444 0.00012 -0.00050 0.00072 0.00022 2.79466 A81 2.75906 -0.00000 -0.00048 -0.00010 -0.00058 2.75848 A82 2.13895 -0.00002 -0.00094 0.00008 -0.00086 2.13808 A83 1.88138 -0.00004 -0.00033 -0.00032 -0.00065 1.88072 A84 2.76296 -0.00005 -0.00029 -0.00033 -0.00063 2.76232 A85 2.77976 -0.00012 0.00108 -0.00081 0.00026 2.78002 A86 2.15490 -0.00002 -0.00034 -0.00018 -0.00052 2.15438 A87 1.88304 -0.00002 -0.00121 0.00004 -0.00117 1.88186 A88 2.13708 -0.00011 -0.00048 -0.00063 -0.00110 2.13598 A89 1.17549 0.00005 -0.00073 0.00060 -0.00014 1.17535 A90 1.17393 0.00002 -0.00033 0.00026 -0.00007 1.17386 A91 1.17211 -0.00005 0.00055 -0.00052 0.00003 1.17214 A92 1.17951 0.00010 -0.00075 0.00063 -0.00013 1.17938 A93 1.16968 -0.00001 0.00031 -0.00006 0.00025 1.16993 D1 -3.06348 0.00002 -0.00039 0.00144 0.00105 -3.06243 D2 0.09980 -0.00002 -0.00008 -0.00203 -0.00210 0.09769 D3 -0.94566 0.00002 -0.00054 0.00153 0.00099 -0.94468 D4 2.21762 -0.00002 -0.00022 -0.00194 -0.00216 2.21545 D5 1.12682 0.00001 -0.00042 0.00140 0.00098 1.12780 D6 -1.99309 -0.00002 -0.00010 -0.00207 -0.00217 -1.99526 D7 0.04402 -0.00001 0.00156 -0.00274 -0.00118 0.04285 D8 -3.12818 -0.00003 0.00169 -0.00325 -0.00156 -3.12974 D9 1.62020 -0.00003 0.00192 -0.00312 -0.00120 1.61900 D10 -3.11920 0.00002 0.00124 0.00072 0.00196 -3.11724 D11 -0.00822 0.00000 0.00138 0.00020 0.00158 -0.00664 D12 -1.54303 0.00001 0.00161 0.00034 0.00195 -1.54108 D13 3.12112 -0.00002 -0.00026 -0.00028 -0.00053 3.12059 D14 -0.01723 -0.00001 -0.00084 0.00013 -0.00071 -0.01794 D15 0.00600 -0.00000 -0.00037 0.00017 -0.00020 0.00580 D16 -3.13235 0.00001 -0.00096 0.00057 -0.00039 -3.13274 D17 -3.12270 0.00002 0.00011 0.00032 0.00043 -3.12227 D18 0.00667 0.00001 0.00011 0.00019 0.00030 0.00697 D19 -0.00632 0.00000 0.00023 -0.00011 0.00011 -0.00620 D20 3.12305 -0.00001 0.00023 -0.00024 -0.00001 3.12303 D21 -2.80421 0.00000 -0.00009 0.00023 0.00014 -2.80407 D22 2.72233 0.00001 -0.00001 0.00021 0.00020 2.72253 D23 -1.34900 -0.00006 0.00313 -0.00115 0.00199 -1.34701 D24 -0.74348 0.00014 0.00007 0.00102 0.00109 -0.74239 D25 -0.01439 0.00001 0.00048 0.00031 0.00079 -0.01360 D26 0.71616 0.00002 0.00110 0.00004 0.00114 0.71730 D27 1.31143 -0.00003 0.00117 0.00014 0.00131 1.31274 D28 -0.00344 -0.00000 0.00038 -0.00016 0.00022 -0.00322 D29 -3.11437 -0.00000 -0.00172 0.00055 -0.00116 -3.11553 D30 3.13493 -0.00001 0.00096 -0.00056 0.00040 3.13533 D31 0.02400 -0.00001 -0.00113 0.00015 -0.00098 0.02302 D32 -2.75802 0.00002 -0.00009 0.00017 0.00009 -2.75794 D33 2.77123 0.00001 0.00001 0.00004 0.00004 2.77127 D34 -0.73421 -0.00005 0.00036 -0.00046 -0.00010 -0.73431 D35 0.01490 0.00014 -0.00091 0.00093 0.00002 0.01492 D36 0.74590 0.00002 0.00062 0.00021 0.00083 0.74673 D37 1.36677 0.00004 0.00434 -0.00041 0.00393 1.37070 D38 -1.36282 -0.00017 -0.00210 -0.00090 -0.00300 -1.36582 D39 -0.00049 0.00000 -0.00024 0.00009 -0.00015 -0.00064 D40 -3.11076 0.00002 -0.00036 0.00039 0.00004 -3.11073 D41 3.11060 0.00000 0.00184 -0.00062 0.00122 3.11182 D42 0.00033 0.00002 0.00173 -0.00032 0.00141 0.00173 D43 2.76745 0.00001 -0.00009 -0.00007 -0.00016 2.76729 D44 -2.74894 -0.00000 0.00003 -0.00013 -0.00010 -2.74904 D45 -0.00651 -0.00005 -0.00067 -0.00037 -0.00105 -0.00756 D46 0.72893 0.00009 -0.00155 0.00050 -0.00105 0.72788 D47 1.31099 0.00004 0.00113 0.00007 0.00120 1.31219 D48 -1.33573 -0.00003 -0.00353 0.00013 -0.00339 -1.33912 D49 -0.74576 -0.00014 -0.00064 -0.00088 -0.00152 -0.74728 D50 0.00424 -0.00000 0.00001 0.00002 0.00002 0.00426 D51 -3.12472 0.00001 0.00001 0.00014 0.00015 -3.12457 D52 3.11435 -0.00002 0.00012 -0.00029 -0.00017 3.11418 D53 -0.01461 -0.00000 0.00012 -0.00016 -0.00004 -0.01464 D54 -2.76473 0.00003 -0.00017 0.00001 -0.00017 -2.76490 D55 2.74912 0.00003 -0.00009 0.00003 -0.00006 2.74906 D56 0.71190 -0.00002 -0.00166 0.00005 -0.00161 0.71030 D57 1.26286 -0.00000 -0.00324 -0.00015 -0.00339 1.25947 D58 -1.27877 -0.00000 -0.00054 0.00017 -0.00037 -1.27915 D59 -0.73111 0.00001 -0.00107 0.00001 -0.00106 -0.73217 D60 -0.01355 -0.00013 -0.00031 -0.00076 -0.00107 -0.01462 D61 -2.73877 0.00000 0.00001 -0.00012 -0.00012 -2.73889 D62 2.78847 -0.00002 0.00019 -0.00019 -0.00000 2.78847 D63 1.32600 0.00000 -0.00359 0.00064 -0.00294 1.32306 D64 -1.21989 0.00013 0.00242 0.00069 0.00313 -1.21676 D65 -0.67034 -0.00002 0.00044 -0.00014 0.00030 -0.67004 D66 0.04669 -0.00001 0.00026 -0.00030 -0.00004 0.04665 D67 0.76569 -0.00011 0.00038 -0.00068 -0.00031 0.76538 D68 0.00539 0.00002 -0.00022 0.00037 0.00015 0.00554 D69 -3.13674 0.00003 0.00032 0.00036 0.00069 -3.13606 D70 3.13047 -0.00007 -0.00276 0.00008 -0.00269 3.12779 D71 -0.01166 -0.00005 -0.00221 0.00007 -0.00215 -0.01381 D72 -0.00408 -0.00002 -0.00007 -0.00031 -0.00039 -0.00447 D73 3.12279 -0.00002 0.00019 -0.00028 -0.00009 3.12271 D74 -3.12991 0.00006 0.00233 -0.00003 0.00230 -3.12762 D75 -0.00304 0.00006 0.00260 0.00001 0.00260 -0.00044 D76 3.06783 0.00034 0.00977 0.00065 0.01041 3.07824 D77 -0.04675 0.00036 0.00579 0.00223 0.00803 -0.03872 D78 -0.09286 0.00023 0.00686 0.00028 0.00714 -0.08572 D79 3.07575 0.00026 0.00288 0.00187 0.00476 3.08051 D80 -1.63620 0.00028 0.00978 -0.00006 0.00971 -1.62650 D81 1.53240 0.00031 0.00580 0.00153 0.00733 1.53973 D82 -1.33462 0.00003 -0.00456 0.00198 -0.00259 -1.33721 D83 -0.73753 -0.00001 -0.00168 0.00095 -0.00072 -0.73825 D84 -0.01145 -0.00000 -0.00141 0.00080 -0.00061 -0.01206 D85 0.71749 -0.00001 -0.00084 0.00071 -0.00013 0.71737 D86 1.30642 -0.00004 0.00179 -0.00001 0.00177 1.30818 D87 -2.80238 -0.00000 -0.00164 0.00069 -0.00095 -2.80333 D88 2.72422 -0.00001 -0.00226 0.00104 -0.00122 2.72299 D89 -0.00466 -0.00001 0.00042 -0.00028 0.00014 -0.00452 D90 -3.11477 0.00001 -0.00014 0.00032 0.00017 -3.11460 D91 3.13747 -0.00003 -0.00012 -0.00028 -0.00039 3.13707 D92 0.02736 -0.00000 -0.00069 0.00032 -0.00036 0.02700 D93 -0.72890 -0.00005 0.00159 -0.00114 0.00046 -0.72844 D94 0.01976 -0.00002 0.00191 -0.00098 0.00094 0.02069 D95 0.75063 -0.00001 0.00237 -0.00098 0.00140 0.75203 D96 1.37036 0.00006 0.00447 -0.00049 0.00397 1.37433 D97 -1.35882 -0.00009 -0.00057 -0.00146 -0.00205 -1.36087 D98 -2.75747 -0.00000 0.00244 -0.00086 0.00157 -2.75589 D99 2.77179 0.00011 0.00173 -0.00033 0.00140 2.77319 D100 0.00213 0.00000 -0.00047 0.00008 -0.00038 0.00175 D101 -3.10652 0.00001 -0.00039 0.00001 -0.00039 -3.10690 D102 3.11244 -0.00002 0.00008 -0.00052 -0.00044 3.11200 D103 0.00379 -0.00002 0.00016 -0.00060 -0.00045 0.00335 D104 -0.00453 -0.00004 -0.00161 -0.00012 -0.00173 -0.00626 D105 0.73282 -0.00004 -0.00198 -0.00013 -0.00211 0.73071 D106 1.32501 -0.00007 -0.00264 -0.00020 -0.00285 1.32216 D107 -1.34368 -0.00002 -0.00104 -0.00028 -0.00133 -1.34501 D108 -0.74670 -0.00002 -0.00168 -0.00007 -0.00175 -0.74845 D109 2.76833 0.00001 -0.00056 0.00002 -0.00053 2.76780 D110 -2.74898 0.00011 -0.00133 0.00069 -0.00063 -2.74962 D111 0.00124 0.00001 0.00033 0.00015 0.00048 0.00171 D112 -3.12516 0.00002 0.00006 0.00011 0.00016 -3.12500 D113 3.10967 0.00001 0.00024 0.00024 0.00048 3.11015 D114 -0.01672 0.00002 -0.00003 0.00020 0.00017 -0.01656 D115 0.70877 -0.00001 -0.00140 0.00031 -0.00109 0.70768 D116 1.26269 -0.00003 -0.00498 0.00071 -0.00427 1.25842 D117 -1.28982 0.00004 0.00251 0.00000 0.00250 -1.28732 D118 -0.73643 -0.00000 -0.00017 0.00012 -0.00006 -0.73649 D119 -0.01789 0.00001 -0.00089 0.00031 -0.00058 -0.01847 D120 -2.76547 0.00006 -0.00100 0.00074 -0.00027 -2.76573 D121 2.74848 -0.00011 0.00059 -0.00049 0.00010 2.74858 D122 1.31751 -0.00002 -0.00013 -0.00079 -0.00092 1.31659 D123 -1.21845 0.00010 0.00301 0.00004 0.00305 -1.21540 D124 -0.67347 0.00003 0.00140 -0.00045 0.00096 -0.67251 D125 0.04350 -0.00002 0.00107 -0.00067 0.00040 0.04390 D126 0.76149 0.00000 0.00077 -0.00051 0.00026 0.76174 D127 -2.73817 -0.00014 0.00138 -0.00144 -0.00007 -2.73824 D128 2.78807 -0.00001 0.00059 -0.00066 -0.00007 2.78801 D129 -0.74187 -0.00016 -0.00736 -0.00283 -0.01018 -0.75205 D130 1.33933 -0.00027 -0.00793 -0.00384 -0.01176 1.32757 D131 -2.87734 -0.00011 -0.00793 -0.00196 -0.00989 -2.88723 D132 2.42668 -0.00012 -0.01124 -0.00122 -0.01247 2.41422 D133 -1.77530 -0.00022 -0.01181 -0.00223 -0.01405 -1.78935 D134 0.29122 -0.00007 -0.01181 -0.00036 -0.01218 0.27904 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.027189 0.001800 NO RMS Displacement 0.003346 0.001200 NO Predicted change in Energy=-2.162954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079332 -0.054203 0.023381 2 6 0 -0.072153 -0.020059 1.538462 3 6 0 1.239654 -0.026799 2.224323 4 6 0 2.548682 -0.013971 1.635763 5 6 0 3.501041 0.000974 2.686847 6 6 0 2.797521 0.001937 3.925482 7 6 0 1.409063 -0.011534 3.645896 8 1 0 0.600889 0.000181 4.358669 9 1 0 3.248169 0.038920 4.904695 10 1 0 4.573337 0.035601 2.572205 11 1 0 2.773548 -0.012726 0.581142 12 8 0 -1.110303 -0.007396 2.173405 13 1 0 -1.103571 0.036388 -0.332524 14 1 0 0.529646 0.751817 -0.393020 15 1 0 0.343743 -0.998563 -0.331198 16 6 0 3.432841 3.390921 2.670884 17 6 0 2.449615 3.382984 1.626395 18 6 0 1.167250 3.365249 2.233968 19 6 0 1.343543 3.355962 3.647105 20 6 0 2.734283 3.370263 3.918940 21 1 0 3.208957 3.353850 4.886344 22 1 0 0.552542 3.311826 4.378900 23 1 0 0.220070 3.332228 1.718246 24 1 0 2.643498 3.389298 0.565894 25 6 0 4.908330 3.393112 2.537503 26 8 0 5.623006 3.466345 3.520043 27 6 0 5.500126 3.334749 1.146947 28 1 0 4.986378 2.612850 0.509932 29 1 0 5.406310 4.317950 0.674202 30 1 0 6.557256 3.084944 1.214636 31 26 0 2.264899 1.681791 2.799652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515483 0.000000 3 C 2.566052 1.480300 0.000000 4 C 3.083481 2.622647 1.435312 0.000000 5 C 4.462753 3.753257 2.308369 1.418446 0.000000 6 C 4.848281 3.732744 2.306885 2.303256 1.424485 7 C 3.916600 2.575917 1.431713 2.310708 2.301370 8 H 4.388665 2.899476 2.228045 3.347882 3.347517 9 H 5.908313 4.728587 3.350051 3.343350 2.232539 10 H 5.305837 4.759443 3.352366 2.231280 1.078963 11 H 2.907188 3.002421 2.247904 1.078328 2.227875 12 O 2.384888 1.216991 2.350588 3.698279 4.639847 13 H 1.088090 2.137195 3.468741 4.149174 5.506388 14 H 1.092663 2.165313 2.821496 2.962921 4.344943 15 H 1.093863 2.150830 2.877094 3.114501 4.480647 16 C 5.586905 5.020174 4.085376 3.666947 3.390671 17 C 4.558451 4.236478 3.667171 3.398412 3.697032 18 C 4.258323 3.671534 3.392835 3.699369 4.119469 19 C 5.175439 4.224700 3.671264 4.105399 4.102784 20 C 5.900744 5.003703 4.079912 4.086610 3.668526 21 H 6.787936 5.775574 4.732156 4.726993 4.020557 22 H 5.540755 4.422645 4.032462 4.750821 4.745359 23 H 3.798700 3.369799 3.546651 4.077534 4.774957 24 H 4.423328 4.465912 4.048567 3.568733 4.088345 25 C 6.563655 6.119888 5.025243 4.241378 3.675510 26 O 7.558939 6.965379 5.752801 5.011444 4.147981 27 C 6.624028 6.516004 5.532844 4.490422 4.181111 28 H 5.745548 5.794724 4.893345 3.756334 3.710402 29 H 7.044966 7.041223 6.216168 5.277894 5.130017 30 H 7.437583 7.327685 6.243341 5.084219 4.584619 31 Fe 4.027006 3.154157 2.073984 2.076241 2.089477 6 7 8 9 10 6 C 0.000000 7 C 1.416392 0.000000 8 H 2.238939 1.077649 0.000000 9 H 1.078567 2.229222 2.703283 0.000000 10 H 2.232938 3.341806 4.355807 2.682645 0.000000 11 H 3.344458 3.354778 4.357789 4.349832 2.684383 12 O 4.282634 2.918124 2.775539 5.143770 5.697776 13 H 5.774975 4.705683 4.991372 6.809267 6.376891 14 H 4.935083 4.203442 4.811298 5.997030 5.065270 15 H 5.014116 4.233959 4.801924 6.076729 5.233423 16 C 3.669177 4.077135 4.729238 4.032360 3.545228 17 C 4.103452 4.084591 4.725089 4.750547 4.075503 18 C 4.102545 3.668062 4.019802 4.746311 4.775185 19 C 3.666201 3.368133 3.509861 4.026400 4.755184 20 C 3.368926 3.642432 4.012753 3.511928 4.039280 21 H 3.511105 4.012997 4.281070 3.315213 4.269373 22 H 4.025033 3.509365 3.312060 4.272561 5.492230 23 H 4.754575 4.038599 4.268419 5.492606 5.527018 24 H 4.773340 4.751411 5.481197 5.515057 4.358538 25 C 4.228720 5.006498 5.777775 4.428356 3.374360 26 O 4.488860 5.465235 6.159484 4.393671 3.710822 27 C 5.111943 5.846294 6.740700 5.482195 3.711425 28 H 4.824308 5.433125 6.393069 5.381489 3.326528 29 H 6.000381 6.599498 7.437103 6.392553 4.757601 30 H 5.566797 6.480979 7.408037 5.817633 3.882966 31 Fe 2.091193 2.077482 2.833245 2.845531 2.844391 11 12 13 14 15 11 H 0.000000 12 O 4.197574 0.000000 13 H 3.983623 2.506321 0.000000 14 H 2.562931 3.138849 1.784067 0.000000 15 H 2.776363 3.060996 1.779282 1.761310 0.000000 16 C 4.048025 5.695278 6.391587 4.978044 6.150008 17 C 3.567679 4.946403 5.259486 3.832408 5.240689 18 C 4.089345 4.070092 4.777534 3.760004 5.128460 19 C 4.774212 4.416483 5.731090 4.875101 5.982339 20 C 4.752584 5.407062 6.627126 5.505423 6.547137 21 H 5.482535 6.108520 7.539234 6.466913 7.373988 22 H 5.514389 4.318159 5.972330 5.415293 6.388120 23 H 4.359125 3.623555 4.101249 3.348403 4.792835 24 H 3.404544 5.311558 5.107807 3.513431 5.034578 25 C 4.470389 6.922425 7.459733 5.893834 6.953540 26 O 5.372196 7.695307 8.476657 6.973022 7.914422 27 C 4.354303 7.478055 7.528402 5.809364 6.895708 28 H 3.434434 6.841224 6.665986 4.913372 5.941705 29 H 5.069009 7.963822 7.856450 6.134991 7.409839 30 H 4.930854 8.323056 8.389021 6.660339 7.594233 31 Fe 2.837587 3.825902 4.885128 3.750881 4.547237 16 17 18 19 20 16 C 0.000000 17 C 1.434487 0.000000 18 C 2.307478 1.419126 0.000000 19 C 2.306381 2.303778 1.424121 0.000000 20 C 1.430403 2.310187 2.301033 1.417130 0.000000 21 H 2.227052 3.347345 3.347207 2.239529 1.077708 22 H 3.349582 3.343686 2.231917 1.078497 2.230465 23 H 3.351546 2.232013 1.078985 2.232320 3.341522 24 H 2.248121 1.078097 2.227635 3.344377 3.354329 25 C 1.481507 2.622118 3.753477 3.733672 2.575921 26 O 2.350230 3.696385 4.638747 4.282772 2.917716 27 C 2.568892 3.088335 4.467254 4.850611 3.916005 28 H 2.772830 2.876589 4.257246 4.864598 4.155351 29 H 2.956468 3.243898 4.616290 5.125392 4.308847 30 H 3.460672 4.138972 5.492702 5.759614 4.691459 31 Fe 2.074077 2.074780 2.087790 2.090436 2.079439 21 22 23 24 25 21 H 0.000000 22 H 2.704775 0.000000 23 H 4.355544 2.681424 0.000000 24 H 4.357441 4.349382 2.684060 0.000000 25 C 2.899390 4.729719 4.759692 3.002786 0.000000 26 O 2.776160 5.145009 5.697032 4.196475 1.217172 27 C 4.385534 5.909707 5.310874 2.915634 1.512374 28 H 4.781348 5.925908 4.969428 2.468824 2.173924 29 H 4.847679 6.188387 5.381334 2.916719 2.138972 30 H 4.976430 6.791217 6.361972 3.978818 2.136329 31 Fe 2.835721 2.843098 2.841603 2.837005 3.159916 26 27 28 29 30 26 O 0.000000 27 C 2.379917 0.000000 28 H 3.192885 1.091267 0.000000 29 H 2.978423 1.094976 1.763715 0.000000 30 H 2.516583 1.088351 1.785255 1.771171 0.000000 31 Fe 3.870462 3.991290 3.676430 4.619019 4.785963 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.327982 0.216292 1.911972 2 6 0 -3.057150 -0.005776 0.437514 3 6 0 -1.909765 0.705498 -0.169845 4 6 0 -0.959251 1.567705 0.472996 5 6 0 -0.025130 1.995637 -0.504900 6 6 0 -0.382156 1.404546 -1.750813 7 6 0 -1.536480 0.609033 -1.548668 8 1 0 -2.055261 0.015286 -2.283283 9 1 0 0.155373 1.520099 -2.678724 10 1 0 0.827096 2.634588 -0.332816 11 1 0 -0.950781 1.842230 1.515760 12 8 0 -3.770357 -0.729625 -0.232145 13 1 0 -4.144682 -0.429595 2.227836 14 1 0 -2.439052 0.009251 2.512679 15 1 0 -3.604345 1.259895 2.088188 16 6 0 1.908835 -0.700129 0.194582 17 6 0 0.955415 -1.153160 1.165924 18 6 0 0.026243 -1.997842 0.504811 19 6 0 0.389205 -2.069775 -0.870400 20 6 0 1.544572 -1.272505 -1.064684 21 1 0 2.067891 -1.098969 -1.990685 22 1 0 -0.145676 -2.611838 -1.634092 23 1 0 -0.827782 -2.479019 0.955720 24 1 0 0.941339 -0.900642 2.213937 25 6 0 3.058756 0.211483 0.398325 26 8 0 3.827510 0.458479 -0.512455 27 6 0 3.268892 0.799751 1.775663 28 1 0 2.334479 1.137514 2.226941 29 1 0 3.695365 0.034632 2.432693 30 1 0 3.971561 1.628354 1.711018 31 26 0 -0.000260 -0.086814 -0.335509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8793184 0.3443449 0.3350292 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.1916427108 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.33D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999924 -0.012284 -0.000248 0.000184 Ang= -1.41 deg. ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -1956.30561787 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007775 -0.000084787 0.000012677 2 6 -0.000036227 0.000299282 -0.000052363 3 6 -0.000064565 -0.000111064 0.000254886 4 6 -0.000114933 -0.000104095 0.000078418 5 6 -0.000144770 -0.000082530 0.000130799 6 6 0.000022018 0.000060921 0.000088074 7 6 -0.000112765 0.000120147 0.000001682 8 1 0.000001953 0.000022760 0.000013575 9 1 0.000028945 0.000037458 -0.000018574 10 1 0.000001387 0.000033330 -0.000025112 11 1 0.000013401 0.000007262 0.000003814 12 8 0.000018521 -0.000102368 -0.000006354 13 1 0.000000045 -0.000012490 -0.000000434 14 1 0.000006480 -0.000005753 0.000043048 15 1 0.000005318 -0.000001770 -0.000020106 16 6 0.001493519 0.000473814 -0.000256753 17 6 -0.001168384 -0.000229898 0.000074660 18 6 0.000054767 0.000129105 -0.000238096 19 6 0.000287892 -0.000028099 0.000156967 20 6 -0.000751865 0.000073041 0.000358512 21 1 -0.000009861 -0.000014619 -0.000021071 22 1 -0.000002851 0.000028023 0.000038327 23 1 0.000021097 -0.000004017 -0.000048083 24 1 0.000119421 -0.000020640 -0.000090918 25 6 -0.000921404 -0.000471225 0.001758081 26 8 -0.000089445 -0.000496203 0.000081672 27 6 0.000627061 0.000775686 -0.001805597 28 1 -0.000137878 -0.000051521 0.000086190 29 1 -0.000275014 -0.000253169 -0.000148866 30 1 0.000065037 0.000087672 0.000353753 31 26 0.001055325 -0.000074255 -0.000802810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001805597 RMS 0.000414030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001475275 RMS 0.000138848 Search for a local minimum. Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.82D-05 DEPred=-2.16D-05 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 1.4270D+00 1.2025D-01 Trust test= 8.43D-01 RLast= 4.01D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00550 0.00651 0.00990 0.01054 0.02808 Eigenvalues --- 0.02865 0.03010 0.03127 0.03154 0.03235 Eigenvalues --- 0.03286 0.03371 0.03429 0.03490 0.03567 Eigenvalues --- 0.03596 0.03618 0.03666 0.03769 0.03791 Eigenvalues --- 0.03815 0.03836 0.03893 0.04003 0.04106 Eigenvalues --- 0.04338 0.04419 0.04735 0.04913 0.05324 Eigenvalues --- 0.05511 0.05684 0.06189 0.07202 0.07364 Eigenvalues --- 0.08009 0.08351 0.11063 0.11654 0.12064 Eigenvalues --- 0.12700 0.13195 0.13770 0.13996 0.14925 Eigenvalues --- 0.15535 0.15858 0.15999 0.16000 0.16001 Eigenvalues --- 0.16053 0.16437 0.16976 0.20973 0.23090 Eigenvalues --- 0.24998 0.24998 0.28405 0.28802 0.29587 Eigenvalues --- 0.30231 0.30739 0.31129 0.34191 0.34369 Eigenvalues --- 0.34520 0.34545 0.34767 0.34775 0.34820 Eigenvalues --- 0.34883 0.34969 0.35027 0.35502 0.36053 Eigenvalues --- 0.36130 0.36136 0.36138 0.36165 0.36201 Eigenvalues --- 0.36204 0.36285 0.36395 0.46475 0.63707 Eigenvalues --- 0.96387 1.03218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-4.70310827D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47083 0.33625 -1.08796 0.28089 Iteration 1 RMS(Cart)= 0.00407224 RMS(Int)= 0.00001613 Iteration 2 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86385 -0.00003 -0.00002 -0.00004 -0.00007 2.86378 R2 2.05619 0.00000 0.00001 -0.00000 0.00000 2.05620 R3 2.06483 -0.00001 0.00004 -0.00003 0.00000 2.06484 R4 2.06710 0.00001 -0.00001 -0.00000 -0.00001 2.06709 R5 2.79736 0.00002 -0.00013 0.00007 -0.00006 2.79730 R6 2.29978 -0.00002 0.00007 -0.00005 0.00002 2.29980 R7 2.71235 0.00003 -0.00017 0.00009 -0.00008 2.71227 R8 2.70555 -0.00007 0.00021 -0.00021 -0.00001 2.70554 R9 3.91926 -0.00001 0.00040 -0.00011 0.00029 3.91955 R10 2.68047 0.00005 -0.00010 0.00002 -0.00009 2.68039 R11 2.03775 0.00000 0.00006 -0.00003 0.00003 2.03777 R12 3.92353 -0.00002 0.00122 -0.00042 0.00080 3.92433 R13 2.69189 -0.00003 -0.00013 -0.00000 -0.00013 2.69175 R14 2.03895 0.00001 -0.00004 0.00004 0.00000 2.03895 R15 3.94854 -0.00005 0.00077 -0.00040 0.00037 3.94891 R16 2.67659 0.00003 -0.00009 0.00016 0.00007 2.67667 R17 2.03820 -0.00001 -0.00002 0.00000 -0.00002 2.03818 R18 3.95178 -0.00004 0.00027 -0.00042 -0.00015 3.95163 R19 2.03646 0.00001 0.00000 0.00001 0.00001 2.03648 R20 3.92587 -0.00003 -0.00011 -0.00022 -0.00033 3.92554 R21 2.71079 0.00049 0.00022 0.00092 0.00114 2.71193 R22 2.70307 0.00025 0.00085 0.00026 0.00111 2.70418 R23 2.79964 -0.00076 0.00680 -0.00288 0.00392 2.80356 R24 3.91944 -0.00004 0.00359 -0.00210 0.00149 3.92093 R25 2.68176 -0.00030 0.00028 -0.00080 -0.00052 2.68124 R26 2.03731 0.00011 0.00030 0.00005 0.00036 2.03766 R27 3.92077 -0.00002 0.00193 -0.00093 0.00100 3.92177 R28 2.69120 0.00012 0.00002 0.00021 0.00023 2.69143 R29 2.03899 0.00000 0.00008 -0.00006 0.00001 2.03900 R30 3.94535 0.00017 -0.00154 0.00176 0.00022 3.94557 R31 2.67799 -0.00030 0.00017 -0.00070 -0.00053 2.67746 R32 2.03806 0.00003 -0.00007 0.00010 0.00003 2.03809 R33 3.95035 0.00008 -0.00211 0.00139 -0.00072 3.94963 R34 2.03657 -0.00002 -0.00023 0.00013 -0.00010 2.03648 R35 3.92957 -0.00004 0.00042 -0.00088 -0.00047 3.92910 R36 2.30012 -0.00002 0.00137 -0.00086 0.00051 2.30063 R37 2.85797 0.00148 -0.00628 0.00486 -0.00142 2.85655 R38 2.06220 0.00005 0.00102 -0.00016 0.00086 2.06306 R39 2.06921 -0.00014 0.00099 -0.00074 0.00025 2.06946 R40 2.05668 0.00006 0.00027 -0.00033 -0.00006 2.05663 A1 1.90666 0.00001 -0.00011 0.00015 0.00004 1.90670 A2 1.94092 -0.00007 -0.00001 -0.00027 -0.00028 1.94063 A3 1.91951 0.00004 0.00001 0.00008 0.00009 1.91960 A4 1.91618 0.00002 -0.00003 0.00009 0.00005 1.91624 A5 1.90702 -0.00001 0.00012 -0.00003 0.00010 1.90712 A6 1.87313 0.00000 0.00003 -0.00002 0.00001 1.87314 A7 2.05703 -0.00006 -0.00010 -0.00013 -0.00023 2.05680 A8 2.11506 0.00003 -0.00011 0.00016 0.00006 2.11511 A9 2.11095 0.00003 0.00021 -0.00004 0.00018 2.11112 A10 2.23722 -0.00002 -0.00007 -0.00014 -0.00021 2.23701 A11 2.17105 0.00001 0.00027 0.00000 0.00027 2.17132 A12 2.16862 -0.00000 -0.00054 -0.00002 -0.00056 2.16806 A13 1.87459 0.00001 -0.00021 0.00013 -0.00008 1.87451 A14 1.88449 -0.00003 0.00017 -0.00011 0.00006 1.88455 A15 2.20339 0.00002 -0.00009 0.00012 0.00004 2.20343 A16 2.19530 0.00001 -0.00008 -0.00001 -0.00010 2.19521 A17 2.18439 0.00000 0.00050 -0.00026 0.00025 2.18464 A18 1.88888 0.00001 0.00001 0.00004 0.00005 1.88893 A19 2.20045 0.00001 -0.00007 -0.00003 -0.00010 2.20035 A20 2.19345 -0.00002 0.00012 -0.00005 0.00008 2.19353 A21 2.17471 -0.00002 0.00152 -0.00079 0.00073 2.17544 A22 1.88861 -0.00002 -0.00005 -0.00002 -0.00007 1.88854 A23 2.19334 0.00002 -0.00012 0.00002 -0.00010 2.19324 A24 2.20076 0.00000 0.00017 -0.00001 0.00016 2.20092 A25 2.17444 -0.00001 -0.00031 -0.00016 -0.00047 2.17398 A26 1.88819 0.00002 0.00010 -0.00005 0.00004 1.88823 A27 2.17500 -0.00001 -0.00002 0.00007 0.00005 2.17506 A28 2.21992 -0.00001 -0.00008 -0.00002 -0.00010 2.21982 A29 2.17670 -0.00001 -0.00039 -0.00006 -0.00045 2.17625 A30 1.87600 -0.00022 -0.00014 -0.00053 -0.00067 1.87534 A31 2.23584 0.00012 0.00143 -0.00036 0.00107 2.23691 A32 2.17117 0.00010 -0.00135 0.00090 -0.00046 2.17071 A33 2.17443 -0.00005 -0.00179 -0.00008 -0.00187 2.17256 A34 1.88357 0.00004 0.00021 0.00014 0.00035 1.88392 A35 2.20551 -0.00001 0.00167 -0.00107 0.00060 2.20611 A36 2.19410 -0.00003 -0.00189 0.00093 -0.00095 2.19315 A37 2.18593 -0.00002 -0.00003 -0.00023 -0.00026 2.18567 A38 1.88920 0.00002 -0.00019 0.00005 -0.00014 1.88906 A39 2.20061 -0.00005 -0.00068 0.00017 -0.00052 2.20009 A40 2.19291 0.00003 0.00088 -0.00023 0.00064 2.19355 A41 2.17287 0.00004 -0.00090 0.00048 -0.00042 2.17245 A42 1.88784 0.00010 0.00038 0.00010 0.00047 1.88831 A43 2.19293 -0.00001 -0.00025 0.00015 -0.00010 2.19284 A44 2.20189 -0.00009 -0.00013 -0.00025 -0.00037 2.20152 A45 2.17191 0.00003 -0.00061 0.00044 -0.00017 2.17174 A46 1.88814 0.00006 -0.00026 0.00025 -0.00001 1.88813 A47 2.17528 -0.00004 0.00008 -0.00004 0.00004 2.17532 A48 2.21966 -0.00002 0.00019 -0.00021 -0.00003 2.21963 A49 2.17758 -0.00003 0.00009 -0.00028 -0.00020 2.17738 A50 2.10853 0.00006 -0.00584 0.00271 -0.00314 2.10539 A51 2.06285 -0.00036 0.00336 -0.00290 0.00046 2.06331 A52 2.11154 0.00030 0.00257 0.00012 0.00269 2.11423 A53 1.95846 -0.00022 0.00053 -0.00136 -0.00082 1.95764 A54 1.90582 0.00024 0.00503 -0.00107 0.00395 1.90977 A55 1.90895 -0.00043 0.00124 -0.00228 -0.00104 1.90792 A56 1.87720 -0.00009 -0.00463 0.00113 -0.00350 1.87370 A57 1.91957 0.00031 -0.00121 0.00166 0.00046 1.92003 A58 1.89248 0.00022 -0.00103 0.00209 0.00104 1.89353 A59 1.17535 0.00002 -0.00018 0.00006 -0.00012 1.17522 A60 1.17394 0.00001 -0.00004 0.00005 0.00001 1.17395 A61 2.79345 0.00006 0.00126 0.00015 0.00141 2.79487 A62 2.16835 -0.00005 0.00109 -0.00020 0.00089 2.16924 A63 1.90627 -0.00002 -0.00030 0.00011 -0.00019 1.90608 A64 2.15838 -0.00003 -0.00100 -0.00008 -0.00109 2.15730 A65 2.76475 -0.00014 -0.00119 -0.00047 -0.00165 2.76309 A66 1.17113 0.00002 -0.00030 0.00016 -0.00014 1.17099 A67 1.17985 0.00000 -0.00028 0.00014 -0.00014 1.17971 A68 2.16671 0.00003 0.00174 -0.00009 0.00165 2.16836 A69 1.91826 0.00001 0.00173 -0.00008 0.00165 1.91991 A70 2.18774 -0.00002 0.00042 0.00006 0.00048 2.18822 A71 2.79816 -0.00002 -0.00033 -0.00013 -0.00047 2.79770 A72 2.77644 0.00012 0.00079 0.00037 0.00115 2.77759 A73 1.17020 0.00001 -0.00019 0.00013 -0.00006 1.17015 A74 1.90327 -0.00002 0.00126 -0.00023 0.00102 1.90430 A75 2.18508 0.00009 0.00116 0.00021 0.00137 2.18645 A76 2.80851 0.00000 0.00064 0.00009 0.00073 2.80923 A77 2.75679 -0.00001 -0.00043 0.00011 -0.00033 2.75646 A78 2.15160 0.00006 0.00015 0.00018 0.00033 2.15193 A79 2.15550 -0.00006 0.00013 -0.00030 -0.00017 2.15533 A80 2.79466 0.00010 0.00025 0.00033 0.00058 2.79523 A81 2.75848 -0.00001 -0.00071 -0.00008 -0.00079 2.75769 A82 2.13808 -0.00002 -0.00106 0.00003 -0.00103 2.13705 A83 1.88072 -0.00003 -0.00081 -0.00016 -0.00096 1.87976 A84 2.76232 -0.00005 -0.00077 -0.00019 -0.00096 2.76136 A85 2.78002 -0.00011 0.00037 -0.00040 -0.00004 2.77998 A86 2.15438 -0.00002 -0.00067 -0.00005 -0.00072 2.15366 A87 1.88186 -0.00002 -0.00141 -0.00005 -0.00146 1.88040 A88 2.13598 -0.00009 -0.00131 -0.00037 -0.00168 2.13430 A89 1.17535 0.00005 -0.00011 0.00015 0.00004 1.17538 A90 1.17386 0.00001 -0.00011 0.00012 0.00001 1.17387 A91 1.17214 -0.00005 0.00002 -0.00021 -0.00018 1.17195 A92 1.17938 0.00008 -0.00020 0.00034 0.00014 1.17952 A93 1.16993 -0.00002 0.00042 -0.00022 0.00019 1.17012 D1 -3.06243 -0.00002 -0.00051 -0.00007 -0.00059 -3.06302 D2 0.09769 0.00004 -0.00100 0.00018 -0.00082 0.09687 D3 -0.94468 -0.00003 -0.00064 -0.00004 -0.00068 -0.94535 D4 2.21545 0.00003 -0.00113 0.00022 -0.00091 2.21454 D5 1.12780 -0.00004 -0.00060 -0.00019 -0.00079 1.12701 D6 -1.99526 0.00002 -0.00109 0.00007 -0.00102 -1.99628 D7 0.04285 0.00003 0.00040 -0.00066 -0.00026 0.04259 D8 -3.12974 0.00001 0.00003 -0.00102 -0.00099 -3.13073 D9 1.61900 0.00001 0.00048 -0.00098 -0.00050 1.61851 D10 -3.11724 -0.00003 0.00089 -0.00091 -0.00002 -3.11726 D11 -0.00664 -0.00004 0.00052 -0.00127 -0.00075 -0.00739 D12 -1.54108 -0.00005 0.00096 -0.00123 -0.00027 -1.54135 D13 3.12059 -0.00002 -0.00069 -0.00006 -0.00076 3.11984 D14 -0.01794 -0.00001 -0.00093 0.00015 -0.00078 -0.01872 D15 0.00580 -0.00000 -0.00039 0.00025 -0.00013 0.00567 D16 -3.13274 0.00001 -0.00062 0.00047 -0.00015 -3.13289 D17 -3.12227 0.00002 0.00056 0.00012 0.00068 -3.12159 D18 0.00697 0.00000 0.00040 -0.00001 0.00039 0.00736 D19 -0.00620 0.00000 0.00026 -0.00018 0.00008 -0.00613 D20 3.12303 -0.00001 0.00010 -0.00031 -0.00021 3.12282 D21 -2.80407 0.00001 0.00014 0.00014 0.00028 -2.80379 D22 2.72253 0.00001 0.00025 0.00008 0.00033 2.72285 D23 -1.34701 -0.00006 0.00249 -0.00051 0.00199 -1.34501 D24 -0.74239 0.00013 0.00134 0.00045 0.00178 -0.74061 D25 -0.01360 0.00001 0.00095 0.00020 0.00114 -0.01246 D26 0.71730 0.00002 0.00140 -0.00000 0.00140 0.71870 D27 1.31274 -0.00004 0.00166 -0.00001 0.00164 1.31438 D28 -0.00322 -0.00000 0.00037 -0.00023 0.00014 -0.00308 D29 -3.11553 0.00002 -0.00169 0.00088 -0.00082 -3.11635 D30 3.13533 -0.00002 0.00060 -0.00044 0.00016 3.13549 D31 0.02302 0.00001 -0.00146 0.00066 -0.00079 0.02223 D32 -2.75794 0.00002 0.00011 0.00007 0.00018 -2.75775 D33 2.77127 0.00000 0.00006 0.00001 0.00007 2.77134 D34 -0.73431 -0.00005 -0.00014 -0.00019 -0.00033 -0.73464 D35 0.01492 0.00012 -0.00000 0.00044 0.00044 0.01536 D36 0.74673 0.00002 0.00109 -0.00000 0.00109 0.74782 D37 1.37070 0.00003 0.00495 -0.00036 0.00458 1.37529 D38 -1.36582 -0.00014 -0.00379 -0.00027 -0.00408 -1.36990 D39 -0.00064 0.00001 -0.00021 0.00012 -0.00009 -0.00073 D40 -3.11073 0.00002 -0.00002 0.00032 0.00030 -3.11043 D41 3.11182 -0.00002 0.00184 -0.00098 0.00085 3.11268 D42 0.00173 0.00000 0.00202 -0.00078 0.00125 0.00298 D43 2.76729 0.00002 -0.00025 0.00007 -0.00017 2.76711 D44 -2.74904 -0.00000 -0.00015 0.00001 -0.00014 -2.74918 D45 -0.00756 -0.00005 -0.00131 -0.00015 -0.00146 -0.00902 D46 0.72788 0.00008 -0.00135 0.00031 -0.00104 0.72684 D47 1.31219 0.00003 0.00173 -0.00039 0.00134 1.31353 D48 -1.33912 -0.00002 -0.00421 0.00012 -0.00408 -1.34321 D49 -0.74728 -0.00012 -0.00186 -0.00039 -0.00225 -0.74953 D50 0.00426 -0.00001 -0.00003 0.00004 0.00001 0.00427 D51 -3.12457 0.00001 0.00013 0.00017 0.00030 -3.12426 D52 3.11418 -0.00002 -0.00022 -0.00017 -0.00039 3.11379 D53 -0.01464 -0.00000 -0.00006 -0.00003 -0.00010 -0.01474 D54 -2.76490 0.00003 -0.00022 0.00003 -0.00019 -2.76509 D55 2.74906 0.00002 -0.00006 -0.00001 -0.00007 2.74899 D56 0.71030 -0.00003 -0.00198 -0.00003 -0.00201 0.70829 D57 1.25947 -0.00001 -0.00424 -0.00002 -0.00427 1.25520 D58 -1.27915 0.00002 -0.00069 0.00052 -0.00017 -1.27932 D59 -0.73217 0.00001 -0.00128 -0.00005 -0.00133 -0.73349 D60 -0.01462 -0.00011 -0.00126 -0.00044 -0.00170 -0.01631 D61 -2.73889 0.00001 -0.00016 -0.00003 -0.00019 -2.73907 D62 2.78847 -0.00001 -0.00001 -0.00007 -0.00008 2.78839 D63 1.32306 -0.00001 -0.00356 0.00011 -0.00345 1.31961 D64 -1.21676 0.00011 0.00386 0.00035 0.00420 -1.21255 D65 -0.67004 -0.00001 0.00027 0.00013 0.00040 -0.66964 D66 0.04665 -0.00001 -0.00002 -0.00018 -0.00020 0.04644 D67 0.76538 -0.00010 -0.00030 -0.00041 -0.00072 0.76467 D68 0.00554 0.00002 0.00020 0.00016 0.00035 0.00589 D69 -3.13606 0.00002 0.00090 0.00001 0.00091 -3.13515 D70 3.12779 -0.00004 -0.00367 0.00084 -0.00283 3.12496 D71 -0.01381 -0.00003 -0.00297 0.00070 -0.00227 -0.01608 D72 -0.00447 -0.00001 -0.00057 0.00000 -0.00057 -0.00504 D73 3.12271 -0.00002 -0.00014 -0.00007 -0.00020 3.12250 D74 -3.12762 0.00004 0.00309 -0.00064 0.00244 -3.12517 D75 -0.00044 0.00003 0.00352 -0.00070 0.00281 0.00237 D76 3.07824 0.00027 0.01323 -0.00096 0.01227 3.09051 D77 -0.03872 0.00036 0.00961 0.00205 0.01167 -0.02705 D78 -0.08572 0.00020 0.00879 -0.00019 0.00859 -0.07712 D79 3.08051 0.00030 0.00516 0.00283 0.00800 3.08851 D80 -1.62650 0.00022 0.01232 -0.00108 0.01123 -1.61527 D81 1.53973 0.00032 0.00870 0.00194 0.01063 1.55036 D82 -1.33721 0.00005 -0.00349 0.00129 -0.00221 -1.33942 D83 -0.73825 0.00001 -0.00112 0.00081 -0.00031 -0.73856 D84 -0.01206 0.00001 -0.00101 0.00078 -0.00022 -0.01228 D85 0.71737 0.00001 -0.00043 0.00079 0.00037 0.71773 D86 1.30818 -0.00001 0.00185 0.00061 0.00245 1.31063 D87 -2.80333 0.00001 -0.00138 0.00064 -0.00074 -2.80407 D88 2.72299 0.00001 -0.00179 0.00094 -0.00085 2.72215 D89 -0.00452 -0.00001 0.00025 -0.00026 -0.00001 -0.00453 D90 -3.11460 0.00001 0.00021 0.00017 0.00039 -3.11421 D91 3.13707 -0.00002 -0.00045 -0.00011 -0.00056 3.13652 D92 0.02700 0.00000 -0.00048 0.00032 -0.00016 0.02683 D93 -0.72844 -0.00008 0.00109 -0.00162 -0.00053 -0.72897 D94 0.02069 -0.00005 0.00168 -0.00153 0.00015 0.02084 D95 0.75203 -0.00003 0.00226 -0.00153 0.00073 0.75276 D96 1.37433 0.00003 0.00547 -0.00134 0.00414 1.37847 D97 -1.36087 -0.00011 -0.00199 -0.00179 -0.00378 -1.36465 D98 -2.75589 -0.00003 0.00245 -0.00143 0.00102 -2.75487 D99 2.77319 0.00007 0.00219 -0.00113 0.00105 2.77424 D100 0.00175 0.00001 -0.00061 0.00026 -0.00035 0.00141 D101 -3.10690 0.00001 -0.00062 0.00031 -0.00031 -3.10721 D102 3.11200 -0.00002 -0.00061 -0.00016 -0.00076 3.11124 D103 0.00335 -0.00002 -0.00062 -0.00010 -0.00073 0.00262 D104 -0.00626 -0.00004 -0.00219 0.00009 -0.00210 -0.00836 D105 0.73071 -0.00003 -0.00275 0.00024 -0.00251 0.72821 D106 1.32216 -0.00004 -0.00386 0.00057 -0.00329 1.31887 D107 -1.34501 -0.00003 -0.00151 -0.00034 -0.00185 -1.34687 D108 -0.74845 -0.00001 -0.00219 0.00005 -0.00214 -0.75059 D109 2.76780 0.00003 -0.00073 0.00021 -0.00051 2.76729 D110 -2.74962 0.00011 -0.00093 0.00061 -0.00033 -2.74994 D111 0.00171 0.00001 0.00073 -0.00016 0.00057 0.00228 D112 -3.12500 0.00001 0.00028 -0.00009 0.00019 -3.12481 D113 3.11015 0.00001 0.00074 -0.00020 0.00054 3.11069 D114 -0.01656 0.00001 0.00030 -0.00014 0.00016 -0.01639 D115 0.70768 -0.00001 -0.00138 0.00021 -0.00117 0.70651 D116 1.25842 -0.00002 -0.00544 0.00060 -0.00483 1.25359 D117 -1.28732 0.00003 0.00305 0.00007 0.00311 -1.28421 D118 -0.73649 -0.00000 -0.00014 0.00017 0.00002 -0.73646 D119 -0.01847 0.00001 -0.00078 0.00025 -0.00053 -0.01900 D120 -2.76573 0.00006 -0.00040 0.00047 0.00006 -2.76567 D121 2.74858 -0.00010 0.00009 -0.00013 -0.00005 2.74853 D122 1.31659 -0.00001 -0.00121 -0.00007 -0.00127 1.31532 D123 -1.21540 0.00008 0.00381 0.00011 0.00394 -1.21147 D124 -0.67251 0.00003 0.00114 0.00003 0.00116 -0.67135 D125 0.04390 -0.00001 0.00043 -0.00003 0.00040 0.04430 D126 0.76174 0.00001 0.00021 0.00009 0.00030 0.76205 D127 -2.73824 -0.00012 -0.00014 -0.00038 -0.00052 -2.73875 D128 2.78801 -0.00000 -0.00016 -0.00002 -0.00019 2.78782 D129 -0.75205 -0.00019 -0.01195 -0.00297 -0.01491 -0.76696 D130 1.32757 -0.00028 -0.01407 -0.00312 -0.01719 1.31038 D131 -2.88723 -0.00013 -0.01166 -0.00256 -0.01420 -2.90143 D132 2.41422 -0.00008 -0.01543 0.00002 -0.01542 2.39880 D133 -1.78935 -0.00018 -0.01755 -0.00014 -0.01770 -1.80705 D134 0.27904 -0.00003 -0.01514 0.00042 -0.01472 0.26432 Item Value Threshold Converged? Maximum Force 0.001475 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.035646 0.001800 NO RMS Displacement 0.004073 0.001200 NO Predicted change in Energy=-2.102853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081053 -0.054994 0.024840 2 6 0 -0.073972 -0.019670 1.539858 3 6 0 1.237888 -0.027599 2.225534 4 6 0 2.546690 -0.017239 1.636526 5 6 0 3.499454 -0.001574 2.687172 6 6 0 2.796525 0.002100 3.926056 7 6 0 1.407909 -0.010283 3.647008 8 1 0 0.600082 0.003696 4.360145 9 1 0 3.247734 0.040464 4.904945 10 1 0 4.571752 0.030944 2.571928 11 1 0 2.771242 -0.018060 0.581822 12 8 0 -1.112137 -0.004902 2.174747 13 1 0 -1.105185 0.036058 -0.331260 14 1 0 0.528538 0.750412 -0.391858 15 1 0 0.341538 -0.999819 -0.329060 16 6 0 3.433781 3.390453 2.669396 17 6 0 2.449903 3.382519 1.624692 18 6 0 1.167716 3.364496 2.231991 19 6 0 1.344054 3.355003 3.645244 20 6 0 2.734400 3.368995 3.917648 21 1 0 3.208593 3.352205 4.885223 22 1 0 0.552980 3.310898 4.376986 23 1 0 0.220872 3.331070 1.715663 24 1 0 2.642944 3.388539 0.563844 25 6 0 4.911452 3.389608 2.537093 26 8 0 5.622557 3.450571 3.523390 27 6 0 5.504622 3.343220 1.147489 28 1 0 4.998418 2.617864 0.507586 29 1 0 5.400411 4.325215 0.674110 30 1 0 6.564061 3.103807 1.216123 31 26 0 2.265072 1.680893 2.798240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515447 0.000000 3 C 2.565816 1.480268 0.000000 4 C 3.082854 2.622445 1.435270 0.000000 5 C 4.462162 3.753136 2.308347 1.418400 0.000000 6 C 4.848010 3.732850 2.306948 2.303201 1.424414 7 C 3.916517 2.576071 1.431710 2.310607 2.301286 8 H 4.388879 2.899812 2.228080 3.347808 3.347420 9 H 5.908076 4.728759 3.350128 3.343255 2.232409 10 H 5.305057 4.759252 3.352322 2.231182 1.078963 11 H 2.906403 3.002179 2.247900 1.078344 2.227793 12 O 2.384900 1.217000 2.350684 3.698222 4.639974 13 H 1.088092 2.137192 3.468608 4.148640 5.505910 14 H 1.092665 2.165080 2.821209 2.962528 4.344220 15 H 1.093857 2.150859 2.876562 3.113148 4.479573 16 C 5.587382 5.020869 4.086812 3.669620 3.392709 17 C 4.558701 4.236984 3.668636 3.401156 3.698987 18 C 4.257212 3.670615 3.392826 3.700308 4.120026 19 C 5.173620 4.222780 3.669992 4.105277 4.102471 20 C 5.899528 5.002388 4.079172 4.087216 3.668803 21 H 6.786317 5.773754 4.730824 4.727081 4.020431 22 H 5.538267 4.419847 4.030311 4.749894 4.744433 23 H 3.796772 3.368278 3.546117 4.077605 4.774876 24 H 4.423641 4.466556 4.050357 3.572008 4.090843 25 C 6.565196 6.121446 5.026872 4.243787 3.676463 26 O 7.553807 6.958980 5.745207 5.004689 4.138131 27 C 6.633849 6.525618 5.543429 4.503465 4.192728 28 H 5.760055 5.809588 4.908299 3.772167 3.722760 29 H 7.046575 7.042472 6.219365 5.284588 5.136843 30 H 7.453503 7.343323 6.260409 5.104600 4.604258 31 Fe 4.026084 3.153818 2.074137 2.076665 2.089672 6 7 8 9 10 6 C 0.000000 7 C 1.416431 0.000000 8 H 2.238928 1.077657 0.000000 9 H 1.078557 2.229336 2.703373 0.000000 10 H 2.232918 3.341766 4.355758 2.682552 0.000000 11 H 3.344390 3.354713 4.357767 4.349697 2.684168 12 O 4.283080 2.918598 2.776280 5.144368 5.697862 13 H 5.774880 4.705784 4.991819 6.809242 6.376217 14 H 4.934381 4.202902 4.810845 5.996181 5.064508 15 H 5.013663 4.233845 4.802346 6.076428 5.231913 16 C 3.669636 4.077363 4.728488 4.031714 3.548348 17 C 4.104103 4.084926 4.724509 4.750361 4.078303 18 C 4.102266 3.667301 4.018236 4.745561 4.776566 19 C 3.664763 3.365893 3.506542 4.024552 4.755987 20 C 3.367479 3.640377 4.009533 3.509614 4.040966 21 H 3.508989 4.010233 4.276978 3.312031 4.270867 22 H 4.023055 3.506282 3.307580 4.270384 5.492436 23 H 4.754142 4.037795 4.267142 5.491949 5.527583 24 H 4.774519 4.752179 5.481090 5.515482 4.361897 25 C 4.228161 5.006594 5.777182 4.426223 3.375978 26 O 4.476667 5.454910 6.148687 4.379190 3.701799 27 C 5.120283 5.854624 6.747450 5.488188 3.724304 28 H 4.834924 5.445629 6.404798 5.389309 3.337020 29 H 6.003723 6.601116 7.436769 6.394769 4.767510 30 H 5.581993 6.495588 7.420553 5.830052 3.905123 31 Fe 2.091114 2.077308 2.832795 2.845143 2.845052 11 12 13 14 15 11 H 0.000000 12 O 4.197406 0.000000 13 H 3.982880 2.506352 0.000000 14 H 2.562874 3.138435 1.784103 0.000000 15 H 2.774350 3.061386 1.779342 1.761313 0.000000 16 C 4.051528 5.695479 6.392035 4.978105 6.150382 17 C 3.571383 4.946242 5.259581 3.832245 5.240919 18 C 4.090970 4.068642 4.776488 3.758532 5.127260 19 C 4.774828 4.414091 5.729464 4.873105 5.980352 20 C 4.754076 5.405250 6.626017 5.504057 6.545751 21 H 5.483541 6.106190 7.537719 6.465261 7.372168 22 H 5.514156 4.314742 5.970064 5.412814 6.385441 23 H 4.359662 3.621654 4.099443 3.346057 4.790831 24 H 3.409062 5.311411 5.107721 3.513373 5.035021 25 C 4.473900 6.923700 7.461479 5.895256 6.954568 26 O 5.367888 7.688643 8.472292 6.969150 7.908002 27 C 4.369158 7.486433 7.537477 5.818389 6.906491 28 H 3.451654 6.855451 6.680071 4.927089 5.956017 29 H 5.077902 7.963360 7.856871 6.136013 7.413132 30 H 4.953168 8.337089 8.403738 6.674699 7.612301 31 Fe 2.838161 3.825727 4.884454 3.749410 4.546010 16 17 18 19 20 16 C 0.000000 17 C 1.435091 0.000000 18 C 2.308040 1.418851 0.000000 19 C 2.306620 2.303539 1.424244 0.000000 20 C 1.430988 2.310578 2.301295 1.416850 0.000000 21 H 2.227569 3.347775 3.347383 2.239210 1.077656 22 H 3.349807 3.343437 2.231990 1.078512 2.230013 23 H 3.352001 2.231479 1.078992 2.232799 3.341855 24 H 2.249173 1.078286 2.227013 3.344140 3.355108 25 C 1.483583 2.625215 3.756232 3.735710 2.577967 26 O 2.350246 3.698029 4.639043 4.281304 2.916083 27 C 2.570372 3.092018 4.470497 4.852756 3.917725 28 H 2.778201 2.885750 4.266767 4.872643 4.161550 29 H 2.953401 3.240028 4.611472 5.120838 4.306101 30 H 3.463065 4.143779 5.497315 5.763003 4.694130 31 Fe 2.074868 2.075310 2.087905 2.090057 2.079190 21 22 23 24 25 21 H 0.000000 22 H 2.704125 0.000000 23 H 4.355804 2.682041 0.000000 24 H 4.358394 4.349027 2.682615 0.000000 25 C 2.900835 4.731562 4.762322 3.006633 0.000000 26 O 2.773353 5.142834 5.697398 4.200102 1.217443 27 C 4.386625 5.911806 5.314224 2.920941 1.511621 28 H 4.786067 5.934178 4.979262 2.478984 2.173027 29 H 4.846059 6.183665 5.375944 2.914300 2.141295 30 H 4.978269 6.794632 6.366885 3.985185 2.134890 31 Fe 2.835315 2.842642 2.841445 2.837494 3.160891 26 27 28 29 30 26 O 0.000000 27 C 2.381247 0.000000 28 H 3.190301 1.091723 0.000000 29 H 2.988770 1.095109 1.761924 0.000000 30 H 2.515980 1.088320 1.785890 1.771919 0.000000 31 Fe 3.863975 3.997873 3.687301 4.618952 4.796779 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.327913 0.160752 1.917458 2 6 0 -3.057284 -0.018165 0.437145 3 6 0 -1.910114 0.710896 -0.149084 4 6 0 -0.960184 1.554317 0.518951 5 6 0 -0.025351 2.010239 -0.445456 6 6 0 -0.381363 1.455396 -1.708137 7 6 0 -1.535801 0.654299 -1.529838 8 1 0 -2.053805 0.081789 -2.281669 9 1 0 0.157117 1.597530 -2.631783 10 1 0 0.826250 2.644618 -0.254400 11 1 0 -0.952500 1.798827 1.569180 12 8 0 -3.770267 -0.722527 -0.253231 13 1 0 -4.144810 -0.493809 2.214401 14 1 0 -2.438874 -0.064239 2.511517 15 1 0 -3.603710 1.198865 2.124289 16 6 0 1.909130 -0.707165 0.174202 17 6 0 0.955092 -1.188613 1.132068 18 6 0 0.024742 -2.011766 0.446498 19 6 0 0.387020 -2.042524 -0.930557 20 6 0 1.542704 -1.240971 -1.101929 21 1 0 2.065253 -1.040214 -2.022788 22 1 0 -0.148754 -2.560928 -1.709911 23 1 0 -0.829653 -2.504847 0.883653 24 1 0 0.940787 -0.967927 2.187432 25 6 0 3.060166 0.200384 0.403301 26 8 0 3.819380 0.481025 -0.506096 27 6 0 3.279705 0.738064 1.798902 28 1 0 2.349304 1.070625 2.263248 29 1 0 3.696614 -0.052139 2.432170 30 1 0 3.991257 1.560631 1.759971 31 26 0 -0.000411 -0.076447 -0.336609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8791349 0.3443314 0.3349738 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.0571080125 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.33D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.014963 -0.000280 0.000172 Ang= -1.72 deg. ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -1956.30564003 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001480 -0.000081096 0.000001645 2 6 -0.000029581 0.000289147 -0.000034943 3 6 -0.000067657 -0.000080651 0.000252245 4 6 -0.000086590 -0.000044101 0.000045832 5 6 -0.000093517 -0.000121165 0.000086823 6 6 -0.000003117 0.000069695 0.000076620 7 6 -0.000122511 0.000114830 0.000029884 8 1 0.000000697 0.000021055 0.000006934 9 1 0.000024026 0.000016695 -0.000009046 10 1 0.000006276 0.000069384 -0.000020489 11 1 0.000010192 0.000011402 0.000010850 12 8 0.000024078 -0.000103568 -0.000003549 13 1 0.000003734 -0.000012229 -0.000003335 14 1 0.000004281 -0.000013602 0.000039339 15 1 0.000000644 -0.000001925 -0.000022978 16 6 0.001826113 0.000197314 -0.000553038 17 6 -0.000666628 -0.000205327 0.000096924 18 6 0.000059796 0.000117360 -0.000097878 19 6 0.000015799 -0.000003229 0.000133991 20 6 -0.000348721 0.000103510 -0.000038040 21 1 0.000018015 -0.000029134 -0.000007394 22 1 -0.000009260 0.000020295 0.000028597 23 1 -0.000009432 0.000017248 0.000012550 24 1 0.000193911 -0.000007785 0.000024849 25 6 -0.002329310 -0.000205269 0.002810890 26 8 0.000034530 -0.000490644 -0.000686587 27 6 0.000714699 0.000636095 -0.002190858 28 1 -0.000002058 -0.000077763 0.000346675 29 1 -0.000259593 -0.000205584 0.000204570 30 1 0.000085133 0.000046110 0.000204687 31 26 0.001004570 -0.000047069 -0.000745771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002810890 RMS 0.000532391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001809240 RMS 0.000175249 Search for a local minimum. Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -2.22D-05 DEPred=-2.10D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 1.4270D+00 1.5215D-01 Trust test= 1.05D+00 RLast= 5.07D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00446 0.00553 0.00858 0.01054 0.02810 Eigenvalues --- 0.02865 0.03012 0.03126 0.03154 0.03238 Eigenvalues --- 0.03283 0.03370 0.03429 0.03489 0.03564 Eigenvalues --- 0.03600 0.03624 0.03666 0.03769 0.03797 Eigenvalues --- 0.03814 0.03837 0.03884 0.04000 0.04076 Eigenvalues --- 0.04339 0.04421 0.04723 0.04856 0.05327 Eigenvalues --- 0.05506 0.05655 0.06185 0.07204 0.07364 Eigenvalues --- 0.08013 0.08317 0.11061 0.11627 0.11935 Eigenvalues --- 0.12469 0.13195 0.13772 0.14013 0.14892 Eigenvalues --- 0.15386 0.15907 0.16000 0.16000 0.16009 Eigenvalues --- 0.16130 0.16308 0.16735 0.20795 0.23039 Eigenvalues --- 0.24993 0.25002 0.27270 0.28809 0.29553 Eigenvalues --- 0.30274 0.30739 0.32408 0.33806 0.34369 Eigenvalues --- 0.34519 0.34525 0.34747 0.34776 0.34819 Eigenvalues --- 0.34925 0.34956 0.35027 0.35501 0.36129 Eigenvalues --- 0.36133 0.36138 0.36157 0.36173 0.36188 Eigenvalues --- 0.36202 0.36287 0.37279 0.48540 0.68732 Eigenvalues --- 0.96387 1.14416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-5.09525312D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.72221 -2.00000 0.49850 -0.32573 0.10503 Iteration 1 RMS(Cart)= 0.00676439 RMS(Int)= 0.00004558 Iteration 2 RMS(Cart)= 0.00007664 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86378 -0.00001 -0.00013 0.00003 -0.00010 2.86368 R2 2.05620 -0.00000 0.00001 -0.00001 -0.00001 2.05619 R3 2.06484 -0.00002 0.00000 -0.00004 -0.00004 2.06480 R4 2.06709 0.00001 -0.00001 -0.00000 -0.00002 2.06707 R5 2.79730 0.00001 -0.00009 0.00005 -0.00004 2.79726 R6 2.29980 -0.00002 0.00003 -0.00003 0.00000 2.29980 R7 2.71227 0.00003 -0.00015 0.00011 -0.00004 2.71223 R8 2.70554 -0.00008 -0.00002 -0.00010 -0.00012 2.70542 R9 3.91955 -0.00001 0.00047 -0.00008 0.00039 3.91994 R10 2.68039 0.00003 -0.00014 0.00003 -0.00011 2.68028 R11 2.03777 -0.00001 0.00005 -0.00005 0.00001 2.03778 R12 3.92433 -0.00003 0.00132 -0.00054 0.00078 3.92511 R13 2.69175 -0.00001 -0.00025 0.00007 -0.00018 2.69157 R14 2.03895 0.00001 -0.00000 0.00002 0.00002 2.03896 R15 3.94891 -0.00004 0.00056 -0.00029 0.00027 3.94918 R16 2.67667 0.00001 0.00014 0.00005 0.00019 2.67686 R17 2.03818 0.00000 -0.00004 0.00003 -0.00001 2.03817 R18 3.95163 -0.00003 -0.00029 -0.00013 -0.00043 3.95121 R19 2.03648 0.00000 0.00003 -0.00001 0.00002 2.03649 R20 3.92554 -0.00001 -0.00057 -0.00012 -0.00068 3.92486 R21 2.71193 0.00016 0.00225 -0.00044 0.00180 2.71373 R22 2.70418 -0.00001 0.00206 -0.00050 0.00154 2.70572 R23 2.80356 -0.00181 0.00630 -0.00335 0.00295 2.80651 R24 3.92093 -0.00019 0.00257 -0.00167 0.00090 3.92184 R25 2.68124 -0.00012 -0.00100 0.00002 -0.00098 2.68026 R26 2.03766 0.00001 0.00065 -0.00026 0.00039 2.03805 R27 3.92177 -0.00007 0.00162 -0.00040 0.00122 3.92299 R28 2.69143 0.00003 0.00042 -0.00009 0.00033 2.69176 R29 2.03900 0.00000 0.00004 0.00001 0.00004 2.03904 R30 3.94557 0.00013 0.00050 0.00074 0.00123 3.94680 R31 2.67746 -0.00014 -0.00098 0.00011 -0.00088 2.67658 R32 2.03809 0.00003 0.00005 -0.00000 0.00005 2.03814 R33 3.94963 0.00010 -0.00114 0.00088 -0.00026 3.94938 R34 2.03648 0.00000 -0.00021 0.00010 -0.00011 2.03637 R35 3.92910 -0.00012 -0.00076 -0.00063 -0.00139 3.92771 R36 2.30063 -0.00056 0.00100 -0.00048 0.00053 2.30116 R37 2.85655 0.00152 -0.00198 0.00275 0.00077 2.85732 R38 2.06306 -0.00015 0.00143 -0.00052 0.00090 2.06396 R39 2.06946 -0.00025 0.00042 -0.00047 -0.00006 2.06940 R40 2.05663 0.00009 0.00006 -0.00015 -0.00009 2.05653 A1 1.90670 0.00001 0.00005 0.00007 0.00012 1.90683 A2 1.94063 -0.00006 -0.00049 0.00006 -0.00043 1.94020 A3 1.91960 0.00004 0.00018 -0.00007 0.00011 1.91971 A4 1.91624 0.00002 0.00010 0.00005 0.00015 1.91639 A5 1.90712 -0.00002 0.00016 -0.00008 0.00008 1.90720 A6 1.87314 0.00000 0.00002 -0.00005 -0.00003 1.87311 A7 2.05680 -0.00004 -0.00041 0.00005 -0.00036 2.05644 A8 2.11511 0.00003 0.00009 0.00005 0.00014 2.11525 A9 2.11112 0.00001 0.00031 -0.00010 0.00020 2.11133 A10 2.23701 -0.00002 -0.00036 -0.00005 -0.00042 2.23659 A11 2.17132 -0.00000 0.00047 -0.00003 0.00043 2.17175 A12 2.16806 0.00000 -0.00093 0.00031 -0.00062 2.16744 A13 1.87451 0.00002 -0.00014 0.00009 -0.00004 1.87448 A14 1.88455 -0.00002 0.00010 -0.00006 0.00004 1.88458 A15 2.20343 0.00002 0.00006 0.00006 0.00013 2.20356 A16 2.19521 0.00000 -0.00016 -0.00000 -0.00017 2.19504 A17 2.18464 -0.00001 0.00039 -0.00019 0.00020 2.18484 A18 1.88893 -0.00000 0.00009 -0.00003 0.00006 1.88899 A19 2.20035 0.00001 -0.00018 0.00004 -0.00014 2.20021 A20 2.19353 -0.00001 0.00013 -0.00003 0.00010 2.19363 A21 2.17544 -0.00003 0.00119 -0.00067 0.00052 2.17596 A22 1.88854 -0.00001 -0.00013 0.00005 -0.00008 1.88847 A23 2.19324 0.00001 -0.00016 0.00001 -0.00015 2.19309 A24 2.20092 -0.00000 0.00027 -0.00006 0.00020 2.20112 A25 2.17398 -0.00001 -0.00079 0.00010 -0.00069 2.17328 A26 1.88823 0.00002 0.00008 -0.00006 0.00001 1.88824 A27 2.17506 -0.00001 0.00009 0.00003 0.00013 2.17518 A28 2.21982 -0.00000 -0.00018 0.00003 -0.00014 2.21968 A29 2.17625 -0.00000 -0.00074 0.00003 -0.00071 2.17554 A30 1.87534 -0.00008 -0.00131 0.00017 -0.00115 1.87419 A31 2.23691 0.00002 0.00188 -0.00067 0.00120 2.23811 A32 2.17071 0.00005 -0.00066 0.00052 -0.00015 2.17057 A33 2.17256 -0.00006 -0.00308 0.00027 -0.00281 2.16974 A34 1.88392 0.00000 0.00069 -0.00014 0.00054 1.88446 A35 2.20611 -0.00000 0.00094 -0.00084 0.00010 2.20621 A36 2.19315 0.00000 -0.00163 0.00099 -0.00064 2.19252 A37 2.18567 -0.00002 -0.00045 0.00011 -0.00034 2.18533 A38 1.88906 0.00001 -0.00029 0.00017 -0.00011 1.88895 A39 2.20009 0.00001 -0.00086 0.00033 -0.00053 2.19956 A40 2.19355 -0.00001 0.00112 -0.00049 0.00062 2.19417 A41 2.17245 0.00005 -0.00068 0.00044 -0.00025 2.17220 A42 1.88831 0.00001 0.00090 -0.00034 0.00054 1.88885 A43 2.19284 0.00000 -0.00021 0.00017 -0.00003 2.19281 A44 2.20152 -0.00001 -0.00070 0.00017 -0.00052 2.20100 A45 2.17174 0.00004 -0.00025 0.00024 -0.00001 2.17173 A46 1.88813 0.00006 0.00000 0.00015 0.00016 1.88830 A47 2.17532 -0.00003 0.00006 -0.00004 0.00003 2.17535 A48 2.21963 -0.00003 -0.00006 -0.00012 -0.00019 2.21944 A49 2.17738 -0.00004 -0.00033 -0.00028 -0.00062 2.17676 A50 2.10539 0.00079 -0.00546 0.00304 -0.00243 2.10297 A51 2.06331 -0.00058 0.00107 -0.00112 -0.00005 2.06326 A52 2.11423 -0.00022 0.00441 -0.00192 0.00249 2.11671 A53 1.95764 -0.00034 -0.00153 -0.00080 -0.00233 1.95531 A54 1.90977 -0.00019 0.00699 -0.00272 0.00427 1.91404 A55 1.90792 -0.00015 -0.00205 0.00035 -0.00170 1.90621 A56 1.87370 0.00024 -0.00603 0.00254 -0.00349 1.87021 A57 1.92003 0.00022 0.00098 -0.00021 0.00077 1.92080 A58 1.89353 0.00026 0.00179 0.00090 0.00268 1.89621 A59 1.17522 0.00001 -0.00020 0.00007 -0.00013 1.17509 A60 1.17395 -0.00000 0.00004 -0.00000 0.00003 1.17398 A61 2.79487 0.00006 0.00233 0.00006 0.00239 2.79725 A62 2.16924 -0.00000 0.00142 0.00004 0.00145 2.17070 A63 1.90608 0.00000 -0.00034 0.00015 -0.00018 1.90590 A64 2.15730 -0.00003 -0.00178 -0.00008 -0.00186 2.15543 A65 2.76309 -0.00009 -0.00276 -0.00012 -0.00287 2.76022 A66 1.17099 0.00001 -0.00022 0.00012 -0.00010 1.17089 A67 1.17971 0.00000 -0.00024 0.00016 -0.00007 1.17963 A68 2.16836 0.00003 0.00269 -0.00012 0.00257 2.17092 A69 1.91991 0.00002 0.00272 -0.00010 0.00262 1.92253 A70 2.18822 0.00000 0.00077 0.00007 0.00084 2.18906 A71 2.79770 -0.00003 -0.00077 -0.00009 -0.00088 2.79682 A72 2.77759 0.00007 0.00193 0.00005 0.00196 2.77956 A73 1.17015 0.00001 -0.00009 0.00012 0.00003 1.17018 A74 1.90430 -0.00000 0.00164 -0.00015 0.00148 1.90578 A75 2.18645 0.00004 0.00230 -0.00005 0.00225 2.18871 A76 2.80923 0.00001 0.00119 0.00007 0.00126 2.81049 A77 2.75646 0.00000 -0.00053 0.00005 -0.00049 2.75597 A78 2.15193 0.00003 0.00055 0.00000 0.00055 2.15248 A79 2.15533 -0.00003 -0.00034 -0.00010 -0.00044 2.15490 A80 2.79523 0.00005 0.00100 0.00000 0.00100 2.79623 A81 2.75769 -0.00001 -0.00130 -0.00004 -0.00134 2.75635 A82 2.13705 -0.00001 -0.00167 0.00001 -0.00166 2.13539 A83 1.87976 -0.00002 -0.00161 -0.00003 -0.00163 1.87813 A84 2.76136 -0.00004 -0.00161 -0.00007 -0.00169 2.75967 A85 2.77998 -0.00004 -0.00014 -0.00002 -0.00018 2.77980 A86 2.15366 -0.00001 -0.00120 0.00002 -0.00118 2.15247 A87 1.88040 -0.00002 -0.00237 -0.00008 -0.00246 1.87795 A88 2.13430 -0.00005 -0.00280 -0.00010 -0.00290 2.13140 A89 1.17538 0.00002 0.00013 -0.00002 0.00010 1.17549 A90 1.17387 0.00000 0.00003 0.00010 0.00014 1.17401 A91 1.17195 -0.00002 -0.00036 -0.00002 -0.00037 1.17158 A92 1.17952 0.00003 0.00027 0.00002 0.00029 1.17982 A93 1.17012 -0.00002 0.00034 -0.00018 0.00015 1.17028 D1 -3.06302 -0.00003 -0.00158 0.00051 -0.00107 -3.06409 D2 0.09687 0.00004 -0.00083 0.00073 -0.00010 0.09678 D3 -0.94535 -0.00003 -0.00174 0.00067 -0.00108 -0.94643 D4 2.21454 0.00004 -0.00099 0.00088 -0.00011 2.21443 D5 1.12701 -0.00004 -0.00192 0.00061 -0.00131 1.12570 D6 -1.99628 0.00003 -0.00117 0.00082 -0.00034 -1.99662 D7 0.04259 0.00004 0.00008 0.00099 0.00107 0.04366 D8 -3.13073 0.00003 -0.00114 0.00107 -0.00007 -3.13079 D9 1.61851 0.00002 -0.00033 0.00090 0.00058 1.61908 D10 -3.11726 -0.00002 -0.00067 0.00077 0.00010 -3.11716 D11 -0.00739 -0.00003 -0.00189 0.00086 -0.00103 -0.00842 D12 -1.54135 -0.00005 -0.00108 0.00069 -0.00039 -1.54174 D13 3.11984 -0.00000 -0.00127 0.00041 -0.00087 3.11897 D14 -0.01872 0.00000 -0.00127 0.00042 -0.00086 -0.01958 D15 0.00567 0.00001 -0.00024 0.00034 0.00011 0.00578 D16 -3.13289 0.00001 -0.00023 0.00035 0.00011 -3.13278 D17 -3.12159 0.00001 0.00115 -0.00039 0.00076 -3.12082 D18 0.00736 -0.00001 0.00067 -0.00032 0.00034 0.00771 D19 -0.00613 -0.00000 0.00015 -0.00032 -0.00018 -0.00631 D20 3.12282 -0.00001 -0.00034 -0.00026 -0.00060 3.12222 D21 -2.80379 0.00001 0.00048 0.00006 0.00053 -2.80326 D22 2.72285 0.00000 0.00055 0.00000 0.00056 2.72341 D23 -1.34501 -0.00002 0.00316 -0.00025 0.00293 -1.34208 D24 -0.74061 0.00006 0.00301 0.00003 0.00305 -0.73756 D25 -0.01246 0.00002 0.00189 0.00008 0.00197 -0.01049 D26 0.71870 0.00001 0.00229 -0.00002 0.00226 0.72096 D27 1.31438 -0.00002 0.00270 -0.00000 0.00268 1.31706 D28 -0.00308 -0.00001 0.00023 -0.00022 0.00001 -0.00308 D29 -3.11635 0.00003 -0.00133 0.00071 -0.00062 -3.11697 D30 3.13549 -0.00001 0.00023 -0.00023 0.00000 3.13550 D31 0.02223 0.00002 -0.00133 0.00070 -0.00063 0.02160 D32 -2.75775 0.00001 0.00032 -0.00003 0.00030 -2.75745 D33 2.77134 0.00000 0.00012 -0.00002 0.00010 2.77145 D34 -0.73464 -0.00003 -0.00059 -0.00006 -0.00064 -0.73529 D35 0.01536 0.00005 0.00080 -0.00001 0.00080 0.01617 D36 0.74782 0.00001 0.00182 -0.00013 0.00170 0.74952 D37 1.37529 0.00003 0.00748 -0.00032 0.00714 1.38243 D38 -1.36990 -0.00007 -0.00678 0.00018 -0.00663 -1.37653 D39 -0.00073 0.00000 -0.00014 0.00002 -0.00012 -0.00085 D40 -3.11043 0.00002 0.00051 0.00005 0.00057 -3.10986 D41 3.11268 -0.00003 0.00141 -0.00091 0.00050 3.11318 D42 0.00298 -0.00002 0.00206 -0.00088 0.00118 0.00416 D43 2.76711 0.00003 -0.00030 0.00012 -0.00018 2.76693 D44 -2.74918 0.00001 -0.00024 0.00007 -0.00017 -2.74935 D45 -0.00902 -0.00004 -0.00243 0.00002 -0.00241 -0.01143 D46 0.72684 0.00003 -0.00167 0.00002 -0.00165 0.72519 D47 1.31353 0.00000 0.00226 -0.00051 0.00176 1.31529 D48 -1.34321 -0.00003 -0.00666 0.00013 -0.00653 -1.34974 D49 -0.74953 -0.00006 -0.00376 0.00002 -0.00375 -0.75327 D50 0.00427 -0.00000 -0.00000 0.00019 0.00019 0.00446 D51 -3.12426 0.00001 0.00050 0.00012 0.00062 -3.12365 D52 3.11379 -0.00001 -0.00068 0.00016 -0.00051 3.11328 D53 -0.01474 -0.00000 -0.00017 0.00010 -0.00008 -0.01482 D54 -2.76509 0.00003 -0.00031 0.00006 -0.00025 -2.76534 D55 2.74899 0.00002 -0.00011 -0.00001 -0.00013 2.74886 D56 0.70829 -0.00003 -0.00329 0.00005 -0.00323 0.70505 D57 1.25520 -0.00004 -0.00703 -0.00006 -0.00710 1.24809 D58 -1.27932 0.00004 -0.00032 0.00049 0.00016 -1.27916 D59 -0.73349 -0.00001 -0.00216 -0.00004 -0.00220 -0.73569 D60 -0.01631 -0.00006 -0.00283 -0.00005 -0.00288 -0.01919 D61 -2.73907 0.00001 -0.00032 0.00003 -0.00029 -2.73936 D62 2.78839 -0.00001 -0.00015 -0.00001 -0.00016 2.78823 D63 1.31961 -0.00004 -0.00556 0.00004 -0.00550 1.31412 D64 -1.21255 0.00008 0.00695 0.00018 0.00712 -1.20543 D65 -0.66964 0.00001 0.00062 0.00019 0.00081 -0.66884 D66 0.04644 -0.00002 -0.00036 -0.00008 -0.00044 0.04601 D67 0.76467 -0.00006 -0.00122 -0.00009 -0.00131 0.76336 D68 0.00589 0.00000 0.00062 -0.00021 0.00041 0.00630 D69 -3.13515 0.00001 0.00152 -0.00036 0.00116 -3.13399 D70 3.12496 -0.00001 -0.00468 0.00092 -0.00376 3.12120 D71 -0.01608 -0.00001 -0.00378 0.00077 -0.00301 -0.01909 D72 -0.00504 -0.00000 -0.00098 0.00025 -0.00072 -0.00576 D73 3.12250 -0.00001 -0.00036 -0.00001 -0.00037 3.12214 D74 -3.12517 0.00001 0.00403 -0.00081 0.00323 -3.12195 D75 0.00237 0.00000 0.00465 -0.00107 0.00358 0.00595 D76 3.09051 0.00021 0.02017 -0.00055 0.01963 3.11014 D77 -0.02705 0.00031 0.01928 -0.00008 0.01922 -0.00783 D78 -0.07712 0.00020 0.01405 0.00076 0.01480 -0.06232 D79 3.08851 0.00029 0.01316 0.00122 0.01439 3.10289 D80 -1.61527 0.00019 0.01840 -0.00021 0.01818 -1.59708 D81 1.55036 0.00029 0.01752 0.00026 0.01777 1.56813 D82 -1.33942 0.00002 -0.00350 0.00089 -0.00263 -1.34205 D83 -0.73856 0.00001 -0.00047 0.00062 0.00015 -0.73841 D84 -0.01228 0.00002 -0.00035 0.00065 0.00031 -0.01197 D85 0.71773 0.00003 0.00060 0.00065 0.00126 0.71899 D86 1.31063 0.00004 0.00394 0.00063 0.00454 1.31518 D87 -2.80407 0.00001 -0.00119 0.00053 -0.00065 -2.80472 D88 2.72215 0.00003 -0.00135 0.00074 -0.00061 2.72154 D89 -0.00453 -0.00000 -0.00002 0.00009 0.00006 -0.00447 D90 -3.11421 0.00000 0.00067 -0.00004 0.00062 -3.11359 D91 3.13652 -0.00001 -0.00092 0.00024 -0.00069 3.13583 D92 0.02683 0.00000 -0.00023 0.00011 -0.00012 0.02671 D93 -0.72897 -0.00009 -0.00086 -0.00127 -0.00214 -0.73111 D94 0.02084 -0.00006 0.00026 -0.00123 -0.00098 0.01986 D95 0.75276 -0.00005 0.00121 -0.00118 0.00003 0.75279 D96 1.37847 0.00001 0.00685 -0.00114 0.00572 1.38419 D97 -1.36465 -0.00011 -0.00622 -0.00142 -0.00764 -1.37230 D98 -2.75487 -0.00003 0.00169 -0.00116 0.00053 -2.75434 D99 2.77424 0.00001 0.00178 -0.00116 0.00062 2.77487 D100 0.00141 0.00000 -0.00059 0.00007 -0.00051 0.00090 D101 -3.10721 0.00001 -0.00054 0.00018 -0.00036 -3.10757 D102 3.11124 -0.00001 -0.00132 0.00022 -0.00110 3.11014 D103 0.00262 -0.00000 -0.00127 0.00032 -0.00095 0.00167 D104 -0.00836 -0.00003 -0.00346 0.00027 -0.00319 -0.01155 D105 0.72821 -0.00002 -0.00415 0.00046 -0.00369 0.72452 D106 1.31887 0.00000 -0.00547 0.00089 -0.00459 1.31428 D107 -1.34687 -0.00003 -0.00303 -0.00009 -0.00311 -1.34998 D108 -0.75059 -0.00001 -0.00351 0.00019 -0.00331 -0.75390 D109 2.76729 0.00003 -0.00085 0.00030 -0.00055 2.76673 D110 -2.74994 0.00006 -0.00050 0.00042 -0.00008 -2.75003 D111 0.00228 0.00000 0.00098 -0.00020 0.00076 0.00304 D112 -3.12481 0.00001 0.00034 0.00006 0.00040 -3.12441 D113 3.11069 -0.00000 0.00093 -0.00031 0.00062 3.11132 D114 -0.01639 0.00000 0.00030 -0.00004 0.00026 -0.01614 D115 0.70651 -0.00002 -0.00189 0.00001 -0.00189 0.70463 D116 1.25359 -0.00003 -0.00787 0.00035 -0.00750 1.24610 D117 -1.28421 0.00004 0.00507 -0.00007 0.00499 -1.27922 D118 -0.73646 0.00001 0.00003 0.00005 0.00008 -0.73638 D119 -0.01900 0.00001 -0.00085 0.00004 -0.00081 -0.01980 D120 -2.76567 0.00004 0.00016 0.00012 0.00028 -2.76539 D121 2.74853 -0.00003 -0.00013 0.00005 -0.00008 2.74845 D122 1.31532 -0.00000 -0.00217 0.00009 -0.00207 1.31324 D123 -1.21147 0.00004 0.00647 -0.00014 0.00637 -1.20510 D124 -0.67135 0.00002 0.00186 0.00006 0.00192 -0.66943 D125 0.04430 0.00000 0.00058 0.00012 0.00069 0.04499 D126 0.76205 0.00002 0.00043 0.00017 0.00059 0.76264 D127 -2.73875 -0.00005 -0.00099 0.00011 -0.00089 -2.73964 D128 2.78782 -0.00000 -0.00038 0.00012 -0.00027 2.78755 D129 -0.76696 -0.00019 -0.02457 -0.00188 -0.02644 -0.79340 D130 1.31038 -0.00024 -0.02844 -0.00101 -0.02945 1.28093 D131 -2.90143 -0.00013 -0.02335 -0.00132 -0.02467 -2.92610 D132 2.39880 -0.00010 -0.02531 -0.00148 -0.02679 2.37201 D133 -1.80705 -0.00015 -0.02918 -0.00061 -0.02980 -1.83685 D134 0.26432 -0.00005 -0.02410 -0.00092 -0.02502 0.23931 Item Value Threshold Converged? Maximum Force 0.001809 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.060301 0.001800 NO RMS Displacement 0.006768 0.001200 NO Predicted change in Energy=-2.550001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083358 -0.057483 0.026719 2 6 0 -0.076745 -0.018332 1.541593 3 6 0 1.235055 -0.028264 2.227313 4 6 0 2.543631 -0.021914 1.637795 5 6 0 3.496824 -0.005655 2.687963 6 6 0 2.794548 0.002354 3.927086 7 6 0 1.405697 -0.007765 3.648603 8 1 0 0.598285 0.010089 4.362138 9 1 0 3.246429 0.042638 4.905582 10 1 0 4.569144 0.023912 2.572039 11 1 0 2.767915 -0.025681 0.583037 12 8 0 -1.115018 -0.000005 2.176213 13 1 0 -1.107157 0.034475 -0.330099 14 1 0 0.527894 0.745917 -0.391362 15 1 0 0.337888 -1.003806 -0.324750 16 6 0 3.436061 3.388747 2.667918 17 6 0 2.451436 3.381942 1.622598 18 6 0 1.169432 3.364405 2.229081 19 6 0 1.345288 3.354157 3.642566 20 6 0 2.734951 3.366504 3.916123 21 1 0 3.208059 3.348455 4.884144 22 1 0 0.553878 3.310494 4.374009 23 1 0 0.223072 3.331279 1.711799 24 1 0 2.644332 3.387725 0.561513 25 6 0 4.915422 3.382682 2.537161 26 8 0 5.623380 3.422862 3.527125 27 6 0 5.510138 3.357002 1.147236 28 1 0 5.016514 2.625357 0.503860 29 1 0 5.386640 4.337452 0.675363 30 1 0 6.573413 3.135717 1.216588 31 26 0 2.265792 1.679628 2.796165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515394 0.000000 3 C 2.565478 1.480247 0.000000 4 C 3.081867 2.622144 1.435249 0.000000 5 C 4.461233 3.752961 2.308312 1.418341 0.000000 6 C 4.847554 3.733005 2.306986 2.303128 1.424318 7 C 3.916350 2.576284 1.431644 2.310507 2.301227 8 H 4.389198 2.900336 2.228099 3.347751 3.347332 9 H 5.907690 4.729019 3.350191 3.343130 2.232233 10 H 5.303871 4.758980 3.352269 2.231057 1.078973 11 H 2.905212 3.001828 2.247956 1.078347 2.227649 12 O 2.384943 1.217000 2.350799 3.698119 4.640151 13 H 1.088090 2.137234 3.468465 4.147775 5.505174 14 H 1.092645 2.164712 2.820796 2.961459 4.343000 15 H 1.093849 2.150887 2.875694 3.111430 4.477903 16 C 5.589163 5.021613 4.088339 3.672900 3.395005 17 C 4.560883 4.237939 3.670799 3.405138 3.701844 18 C 4.257840 3.669946 3.393304 3.702053 4.121241 19 C 5.172491 4.220183 3.668223 4.105239 4.102281 20 C 5.898646 5.000114 4.077526 4.087635 3.668826 21 H 6.784425 5.770428 4.727973 4.726482 4.019534 22 H 5.536088 4.416033 4.027358 4.748781 4.743472 23 H 3.796986 3.367306 3.546320 4.078525 4.775507 24 H 4.426709 4.468337 4.053384 3.576893 4.094332 25 C 6.566952 6.122074 5.027490 4.245648 3.676410 26 O 7.545363 6.948063 5.732117 4.992084 4.120821 27 C 6.648418 6.539240 5.559040 4.523040 4.211263 28 H 5.782213 5.831575 4.930661 3.795920 3.741923 29 H 7.046778 7.040723 6.221228 5.292736 5.146314 30 H 7.478297 7.367378 6.287321 5.136847 4.636654 31 Fe 4.025655 3.153490 2.074345 2.077080 2.089815 6 7 8 9 10 6 C 0.000000 7 C 1.416532 0.000000 8 H 2.238950 1.077665 0.000000 9 H 1.078552 2.229536 2.703527 0.000000 10 H 2.232892 3.341765 4.355728 2.682414 0.000000 11 H 3.344273 3.354647 4.357772 4.349487 2.683843 12 O 4.283721 2.919246 2.777369 5.145240 5.697978 13 H 5.774769 4.705984 4.992616 6.809268 6.375179 14 H 4.933518 4.202368 4.810630 5.995219 5.063076 15 H 5.012549 4.233184 4.802365 6.075445 5.229830 16 C 3.669428 4.076815 4.726381 4.029832 3.551786 17 C 4.104876 4.085141 4.723202 4.749836 4.081971 18 C 4.102147 3.666387 4.015915 4.744651 4.778551 19 C 3.662771 3.362470 3.501227 4.021903 4.757080 20 C 3.364696 3.636506 4.003722 3.505527 4.042740 21 H 3.504761 4.004908 4.269438 3.306110 4.272115 22 H 4.020464 3.501807 3.300725 4.267468 5.492821 23 H 4.754127 4.037205 4.265605 5.491457 5.528746 24 H 4.776021 4.753282 5.480828 5.515710 4.366045 25 C 4.225709 5.004859 5.774305 4.421634 3.376753 26 O 4.456695 5.438089 6.131545 4.356139 3.684625 27 C 5.133776 5.867277 6.757493 5.498595 3.745000 28 H 4.851367 5.464499 6.422358 5.401740 3.353360 29 H 6.007139 6.600680 7.432814 6.396927 4.782500 30 H 5.607547 6.519315 7.440846 5.851891 3.941785 31 Fe 2.090888 2.076947 2.831998 2.844473 2.845533 11 12 13 14 15 11 H 0.000000 12 O 4.197146 0.000000 13 H 3.981659 2.506561 0.000000 14 H 2.561740 3.138152 1.784178 0.000000 15 H 2.772334 3.061596 1.779385 1.761270 0.000000 16 C 4.056041 5.695413 6.393752 4.980078 6.152175 17 C 3.576694 4.946074 5.261382 3.834668 5.243476 18 C 4.093567 4.067034 4.777101 3.759623 5.127844 19 C 4.775760 4.410635 5.728598 4.872742 5.978820 20 C 4.755783 5.402123 6.625301 5.503908 6.544504 21 H 5.484346 6.101973 7.536039 6.464322 7.369711 22 H 5.513936 4.309864 5.968247 5.411699 6.382646 23 H 4.361136 3.619892 4.099728 3.346684 4.790999 24 H 3.415710 5.311937 5.110080 3.516593 5.038917 25 C 4.477425 6.923805 7.463453 5.897388 6.955978 26 O 5.358525 7.677694 8.465191 6.963085 7.897389 27 C 4.390974 7.498065 7.550516 5.831621 6.923551 28 H 3.477135 6.876407 6.701306 4.947871 5.978876 29 H 5.089517 7.958495 7.854678 6.135507 7.417490 30 H 4.987749 8.358565 8.426215 6.696637 7.641541 31 Fe 2.838687 3.825623 4.884346 3.748658 4.545079 16 17 18 19 20 16 C 0.000000 17 C 1.436045 0.000000 18 C 2.308847 1.418331 0.000000 19 C 2.307047 2.303172 1.424419 0.000000 20 C 1.431806 2.311034 2.301514 1.416386 0.000000 21 H 2.228288 3.348325 3.347479 2.238630 1.077600 22 H 3.350201 3.343066 2.232158 1.078538 2.229322 23 H 3.352725 2.230724 1.079016 2.233328 3.342129 24 H 2.250283 1.078491 2.226354 3.343879 3.355901 25 C 1.485141 2.628241 3.758682 3.737458 2.579972 26 O 2.350269 3.700017 4.639611 4.280201 2.915050 27 C 2.572018 3.095521 4.473496 4.855167 3.920266 28 H 2.786350 2.898900 4.280493 4.884724 4.171136 29 H 2.945348 3.228881 4.598445 5.109176 4.298455 30 H 3.466029 4.149237 5.502767 5.767701 4.698355 31 Fe 2.075347 2.075956 2.088555 2.089921 2.078453 21 22 23 24 25 21 H 0.000000 22 H 2.703027 0.000000 23 H 4.355941 2.682765 0.000000 24 H 4.359411 4.348687 2.681201 0.000000 25 C 2.902514 4.733105 4.764663 3.010160 0.000000 26 O 2.771427 5.140981 5.697993 4.203667 1.217722 27 C 4.389091 5.914282 5.317185 2.925211 1.512031 28 H 4.793774 5.946645 4.993448 2.492344 2.172113 29 H 4.841298 6.171726 5.361811 2.904341 2.144743 30 H 4.982151 6.799607 6.372622 3.991280 2.133972 31 Fe 2.834168 2.842528 2.841919 2.838055 3.160382 26 27 28 29 30 26 O 0.000000 27 C 2.383492 0.000000 28 H 3.185033 1.092201 0.000000 29 H 3.004175 1.095079 1.760022 0.000000 30 H 2.514676 1.088270 1.786725 1.773562 0.000000 31 Fe 3.853123 4.007285 3.703449 4.615357 4.813611 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.328558 0.074988 1.922736 2 6 0 -3.057229 -0.037948 0.436114 3 6 0 -1.910437 0.717588 -0.116302 4 6 0 -0.961370 1.530286 0.589909 5 6 0 -0.025749 2.029337 -0.352032 6 6 0 -0.380292 1.531904 -1.638711 7 6 0 -1.534688 0.723164 -1.497746 8 1 0 -2.051387 0.184559 -2.275107 9 1 0 0.159477 1.715308 -2.554290 10 1 0 0.825165 2.655099 -0.131689 11 1 0 -0.954630 1.727373 1.650071 12 8 0 -3.769793 -0.710863 -0.285363 13 1 0 -4.145657 -0.591987 2.190005 14 1 0 -2.439615 -0.176394 2.506227 15 1 0 -3.604116 1.102927 2.175549 16 6 0 1.909632 -0.716061 0.141066 17 6 0 0.955342 -1.241777 1.076576 18 6 0 0.023567 -2.030573 0.354595 19 6 0 0.384210 -1.996882 -1.023002 20 6 0 1.539766 -1.189156 -1.158722 21 1 0 2.060578 -0.945862 -2.070195 22 1 0 -0.152905 -2.477792 -1.825172 23 1 0 -0.830962 -2.542187 0.769692 24 1 0 0.941711 -1.070773 2.141337 25 6 0 3.060800 0.182993 0.409691 26 8 0 3.805861 0.519340 -0.492862 27 6 0 3.295311 0.638582 1.832252 28 1 0 2.371476 0.963195 2.316047 29 1 0 3.695320 -0.191570 2.423893 30 1 0 4.021941 1.448729 1.833754 31 26 0 -0.000261 -0.060273 -0.337803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8787894 0.3443762 0.3349534 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1633.9430683532 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999726 -0.023416 -0.000410 0.000190 Ang= -2.68 deg. ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1956.30568374 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006934 -0.000032816 -0.000008898 2 6 -0.000002463 0.000127003 0.000008021 3 6 -0.000064441 0.000037164 0.000165679 4 6 -0.000030611 0.000004383 0.000013493 5 6 -0.000017592 -0.000137806 0.000024505 6 6 -0.000036546 0.000066951 0.000068402 7 6 -0.000089404 0.000085597 0.000079944 8 1 -0.000004396 0.000005156 -0.000005783 9 1 0.000011523 -0.000019371 0.000003199 10 1 0.000007560 0.000103785 -0.000007883 11 1 0.000001650 0.000022057 0.000015439 12 8 0.000017038 -0.000049912 0.000003397 13 1 0.000005202 -0.000004759 -0.000005897 14 1 -0.000006986 -0.000014373 0.000001143 15 1 -0.000006553 -0.000004626 -0.000015750 16 6 0.001748742 -0.000073982 -0.000856418 17 6 0.000181416 -0.000137199 0.000123894 18 6 0.000012558 0.000047882 0.000126484 19 6 -0.000312878 0.000002951 0.000052336 20 6 0.000264321 0.000139823 -0.000451182 21 1 0.000051833 -0.000039595 0.000000682 22 1 -0.000021414 0.000002794 0.000007253 23 1 -0.000035511 0.000038865 0.000087691 24 1 0.000224152 0.000012102 0.000147459 25 6 -0.003276950 0.000101484 0.003351077 26 8 0.000097083 -0.000433977 -0.001467226 27 6 0.000537426 0.000411493 -0.001959448 28 1 0.000156864 -0.000145840 0.000565894 29 1 -0.000191955 -0.000111750 0.000529084 30 1 0.000091329 0.000016695 -0.000012119 31 26 0.000695935 -0.000020181 -0.000584470 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351077 RMS 0.000610304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002662865 RMS 0.000235398 Search for a local minimum. Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -4.37D-05 DEPred=-2.55D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-02 DXNew= 1.4270D+00 2.5391D-01 Trust test= 1.71D+00 RLast= 8.46D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00267 0.00553 0.00864 0.01060 0.02806 Eigenvalues --- 0.02884 0.03012 0.03127 0.03154 0.03235 Eigenvalues --- 0.03278 0.03370 0.03428 0.03489 0.03554 Eigenvalues --- 0.03593 0.03616 0.03660 0.03770 0.03794 Eigenvalues --- 0.03814 0.03838 0.03892 0.04000 0.04079 Eigenvalues --- 0.04326 0.04448 0.04699 0.04820 0.05334 Eigenvalues --- 0.05510 0.05636 0.06171 0.07206 0.07364 Eigenvalues --- 0.08027 0.08326 0.11065 0.11543 0.11764 Eigenvalues --- 0.12331 0.13189 0.13785 0.14013 0.14878 Eigenvalues --- 0.15263 0.15822 0.16000 0.16001 0.16029 Eigenvalues --- 0.16114 0.16283 0.17146 0.20690 0.23028 Eigenvalues --- 0.24991 0.25015 0.26355 0.28818 0.29469 Eigenvalues --- 0.30276 0.30740 0.32459 0.33852 0.34369 Eigenvalues --- 0.34519 0.34523 0.34740 0.34777 0.34818 Eigenvalues --- 0.34945 0.34962 0.35027 0.35503 0.36129 Eigenvalues --- 0.36134 0.36138 0.36156 0.36171 0.36178 Eigenvalues --- 0.36202 0.36287 0.37660 0.47955 0.70848 Eigenvalues --- 0.96388 1.29533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-5.36531765D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.20826 -2.00000 1.00489 -0.21316 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00930152 RMS(Int)= 0.00009038 Iteration 2 RMS(Cart)= 0.00014837 RMS(Int)= 0.00000809 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86368 0.00003 -0.00007 0.00008 0.00001 2.86369 R2 2.05619 -0.00000 -0.00001 -0.00001 -0.00002 2.05618 R3 2.06480 -0.00002 -0.00004 -0.00001 -0.00005 2.06475 R4 2.06707 0.00001 -0.00001 0.00001 -0.00000 2.06707 R5 2.79726 0.00000 -0.00002 0.00002 -0.00000 2.79726 R6 2.29980 -0.00001 -0.00001 0.00000 -0.00000 2.29979 R7 2.71223 0.00003 -0.00000 0.00006 0.00006 2.71228 R8 2.70542 -0.00006 -0.00012 -0.00007 -0.00019 2.70523 R9 3.91994 -0.00000 0.00031 -0.00017 0.00015 3.92009 R10 2.68028 -0.00000 -0.00008 0.00000 -0.00008 2.68020 R11 2.03778 -0.00002 -0.00001 -0.00003 -0.00004 2.03774 R12 3.92511 -0.00004 0.00049 0.00004 0.00054 3.92566 R13 2.69157 0.00001 -0.00013 -0.00002 -0.00015 2.69142 R14 2.03896 0.00001 0.00002 0.00001 0.00003 2.03899 R15 3.94918 -0.00003 0.00015 -0.00023 -0.00008 3.94909 R16 2.67686 -0.00002 0.00016 0.00006 0.00022 2.67708 R17 2.03817 0.00001 0.00000 0.00001 0.00001 2.03818 R18 3.95121 -0.00000 -0.00036 -0.00010 -0.00046 3.95074 R19 2.03649 0.00000 0.00001 0.00000 0.00001 2.03650 R20 3.92486 0.00003 -0.00059 -0.00031 -0.00089 3.92397 R21 2.71373 -0.00031 0.00127 0.00010 0.00137 2.71510 R22 2.70572 -0.00034 0.00110 0.00009 0.00117 2.70690 R23 2.80651 -0.00266 0.00148 -0.00111 0.00037 2.80688 R24 3.92184 -0.00031 0.00038 -0.00067 -0.00028 3.92155 R25 2.68026 0.00016 -0.00074 -0.00015 -0.00088 2.67937 R26 2.03805 -0.00010 0.00022 -0.00001 0.00022 2.03827 R27 3.92299 -0.00011 0.00097 0.00034 0.00132 3.92431 R28 2.69176 -0.00009 0.00022 -0.00003 0.00020 2.69196 R29 2.03904 -0.00001 0.00005 -0.00002 0.00003 2.03907 R30 3.94680 0.00005 0.00111 0.00067 0.00177 3.94857 R31 2.67658 0.00011 -0.00062 -0.00010 -0.00072 2.67586 R32 2.03814 0.00002 0.00003 0.00004 0.00007 2.03821 R33 3.94938 0.00009 -0.00004 0.00019 0.00016 3.94953 R34 2.03637 0.00002 -0.00007 -0.00004 -0.00010 2.03626 R35 3.92771 -0.00017 -0.00129 -0.00082 -0.00211 3.92559 R36 2.30116 -0.00115 0.00038 -0.00028 0.00010 2.30126 R37 2.85732 0.00104 0.00118 0.00148 0.00266 2.85998 R38 2.06396 -0.00031 0.00058 0.00010 0.00067 2.06463 R39 2.06940 -0.00031 -0.00014 -0.00038 -0.00052 2.06888 R40 2.05653 0.00009 -0.00009 -0.00000 -0.00009 2.05644 A1 1.90683 0.00001 0.00011 -0.00003 0.00008 1.90690 A2 1.94020 0.00001 -0.00030 0.00030 0.00001 1.94021 A3 1.91971 0.00001 0.00005 -0.00010 -0.00005 1.91966 A4 1.91639 -0.00000 0.00013 -0.00006 0.00008 1.91646 A5 1.90720 -0.00001 0.00004 -0.00009 -0.00005 1.90715 A6 1.87311 -0.00001 -0.00004 -0.00002 -0.00006 1.87305 A7 2.05644 0.00003 -0.00026 0.00015 -0.00011 2.05633 A8 2.11525 -0.00000 0.00011 -0.00006 0.00005 2.11530 A9 2.11133 -0.00003 0.00014 -0.00010 0.00004 2.11137 A10 2.23659 0.00000 -0.00035 -0.00002 -0.00038 2.23621 A11 2.17175 -0.00001 0.00034 0.00002 0.00035 2.17210 A12 2.16744 0.00001 -0.00040 0.00012 -0.00028 2.16716 A13 1.87448 0.00001 -0.00001 -0.00000 0.00001 1.87449 A14 1.88458 -0.00002 0.00002 -0.00002 -0.00002 1.88457 A15 2.20356 0.00002 0.00012 0.00007 0.00021 2.20376 A16 2.19504 -0.00000 -0.00014 -0.00005 -0.00019 2.19485 A17 2.18484 -0.00002 0.00012 -0.00016 -0.00004 2.18480 A18 1.88899 -0.00001 0.00004 0.00003 0.00007 1.88906 A19 2.20021 0.00002 -0.00010 0.00001 -0.00010 2.20011 A20 2.19363 -0.00001 0.00007 -0.00005 0.00002 2.19365 A21 2.17596 -0.00004 0.00027 -0.00045 -0.00018 2.17578 A22 1.88847 0.00001 -0.00004 -0.00003 -0.00006 1.88840 A23 2.19309 0.00000 -0.00012 -0.00002 -0.00014 2.19295 A24 2.20112 -0.00001 0.00014 0.00004 0.00017 2.20130 A25 2.17328 -0.00000 -0.00052 -0.00011 -0.00063 2.17265 A26 1.88824 0.00001 -0.00001 0.00002 -0.00000 1.88824 A27 2.17518 -0.00001 0.00011 0.00001 0.00014 2.17532 A28 2.21968 0.00000 -0.00011 -0.00004 -0.00014 2.21954 A29 2.17554 0.00001 -0.00057 -0.00014 -0.00070 2.17484 A30 1.87419 0.00014 -0.00085 -0.00014 -0.00099 1.87320 A31 2.23811 -0.00011 0.00079 0.00009 0.00087 2.23897 A32 2.17057 -0.00003 -0.00001 0.00002 0.00000 2.17057 A33 2.16974 -0.00007 -0.00223 -0.00130 -0.00352 2.16622 A34 1.88446 -0.00005 0.00039 0.00007 0.00045 1.88491 A35 2.20621 0.00001 -0.00012 -0.00045 -0.00057 2.20564 A36 2.19252 0.00004 -0.00027 0.00038 0.00012 2.19263 A37 2.18533 -0.00001 -0.00022 -0.00002 -0.00023 2.18510 A38 1.88895 -0.00001 -0.00003 0.00001 -0.00001 1.88895 A39 2.19956 0.00008 -0.00034 0.00012 -0.00023 2.19933 A40 2.19417 -0.00006 0.00036 -0.00013 0.00023 2.19440 A41 2.17220 0.00005 -0.00010 0.00016 0.00006 2.17226 A42 1.88885 -0.00010 0.00032 0.00001 0.00031 1.88916 A43 2.19281 0.00002 0.00002 0.00002 0.00005 2.19287 A44 2.20100 0.00008 -0.00035 -0.00003 -0.00037 2.20063 A45 2.17173 0.00005 0.00004 0.00006 0.00010 2.17183 A46 1.88830 0.00003 0.00017 0.00005 0.00024 1.88853 A47 2.17535 0.00001 0.00002 -0.00007 -0.00005 2.17531 A48 2.21944 -0.00003 -0.00019 0.00001 -0.00019 2.21925 A49 2.17676 -0.00004 -0.00059 -0.00047 -0.00106 2.17570 A50 2.10297 0.00146 -0.00123 0.00173 0.00050 2.10346 A51 2.06326 -0.00077 -0.00009 -0.00177 -0.00186 2.06140 A52 2.11671 -0.00069 0.00133 0.00003 0.00136 2.11808 A53 1.95531 -0.00044 -0.00209 -0.00232 -0.00441 1.95090 A54 1.91404 -0.00059 0.00271 0.00039 0.00310 1.91714 A55 1.90621 0.00019 -0.00106 -0.00040 -0.00147 1.90474 A56 1.87021 0.00056 -0.00211 0.00058 -0.00153 1.86868 A57 1.92080 0.00007 0.00039 0.00017 0.00055 1.92135 A58 1.89621 0.00023 0.00233 0.00173 0.00406 1.90027 A59 1.17509 0.00000 -0.00009 0.00007 -0.00002 1.17507 A60 1.17398 -0.00002 0.00002 0.00005 0.00006 1.17404 A61 2.79725 0.00005 0.00198 0.00118 0.00317 2.80042 A62 2.17070 0.00006 0.00124 0.00078 0.00201 2.17271 A63 1.90590 0.00002 -0.00011 -0.00005 -0.00016 1.90574 A64 2.15543 -0.00004 -0.00157 -0.00097 -0.00254 2.15290 A65 2.76022 -0.00000 -0.00238 -0.00136 -0.00374 2.75648 A66 1.17089 0.00000 -0.00005 0.00002 -0.00004 1.17086 A67 1.17963 -0.00000 -0.00002 0.00004 0.00003 1.17966 A68 2.17092 0.00003 0.00209 0.00119 0.00328 2.17420 A69 1.92253 0.00001 0.00214 0.00123 0.00337 1.92589 A70 2.18906 0.00002 0.00071 0.00048 0.00119 2.19025 A71 2.79682 -0.00003 -0.00075 -0.00043 -0.00120 2.79562 A72 2.77956 -0.00001 0.00161 0.00086 0.00245 2.78201 A73 1.17018 0.00000 0.00006 0.00009 0.00015 1.17033 A74 1.90578 0.00002 0.00119 0.00061 0.00181 1.90759 A75 2.18871 -0.00002 0.00184 0.00098 0.00281 2.19152 A76 2.81049 0.00003 0.00106 0.00070 0.00175 2.81224 A77 2.75597 0.00001 -0.00040 -0.00029 -0.00071 2.75526 A78 2.15248 -0.00001 0.00044 0.00014 0.00058 2.15306 A79 2.15490 0.00001 -0.00037 -0.00024 -0.00062 2.15428 A80 2.79623 -0.00004 0.00080 0.00038 0.00116 2.79740 A81 2.75635 -0.00003 -0.00112 -0.00071 -0.00183 2.75451 A82 2.13539 -0.00000 -0.00138 -0.00085 -0.00223 2.13316 A83 1.87813 0.00001 -0.00135 -0.00081 -0.00215 1.87598 A84 2.75967 -0.00002 -0.00141 -0.00087 -0.00230 2.75737 A85 2.77980 0.00006 -0.00012 0.00005 -0.00009 2.77971 A86 2.15247 -0.00000 -0.00097 -0.00055 -0.00153 2.15095 A87 1.87795 -0.00002 -0.00206 -0.00123 -0.00330 1.87464 A88 2.13140 0.00001 -0.00241 -0.00139 -0.00379 2.12760 A89 1.17549 -0.00002 0.00007 0.00002 0.00009 1.17557 A90 1.17401 -0.00001 0.00014 0.00010 0.00025 1.17426 A91 1.17158 0.00001 -0.00030 -0.00013 -0.00042 1.17116 A92 1.17982 -0.00004 0.00022 0.00006 0.00028 1.18009 A93 1.17028 -0.00002 0.00008 -0.00000 0.00007 1.17035 D1 -3.06409 -0.00002 -0.00060 -0.00048 -0.00108 -3.06517 D2 0.09678 0.00002 0.00008 -0.00010 -0.00001 0.09676 D3 -0.94643 -0.00002 -0.00055 -0.00038 -0.00093 -0.94736 D4 2.21443 0.00003 0.00013 0.00000 0.00014 2.21457 D5 1.12570 -0.00002 -0.00076 -0.00029 -0.00104 1.12466 D6 -1.99662 0.00003 -0.00007 0.00010 0.00003 -1.99659 D7 0.04366 0.00004 0.00124 0.00177 0.00302 0.04668 D8 -3.13079 0.00005 0.00037 0.00195 0.00231 -3.12848 D9 1.61908 0.00002 0.00083 0.00194 0.00278 1.62186 D10 -3.11716 -0.00001 0.00056 0.00139 0.00195 -3.11521 D11 -0.00842 0.00000 -0.00031 0.00156 0.00125 -0.00718 D12 -1.54174 -0.00002 0.00015 0.00156 0.00171 -1.54003 D13 3.11897 0.00002 -0.00056 0.00003 -0.00053 3.11844 D14 -0.01958 0.00002 -0.00057 0.00045 -0.00012 -0.01971 D15 0.00578 0.00001 0.00019 -0.00012 0.00007 0.00585 D16 -3.13278 0.00001 0.00018 0.00030 0.00048 -3.13230 D17 -3.12082 -0.00002 0.00047 -0.00017 0.00029 -3.12053 D18 0.00771 -0.00001 0.00017 -0.00026 -0.00009 0.00762 D19 -0.00631 -0.00001 -0.00026 -0.00003 -0.00030 -0.00661 D20 3.12222 -0.00001 -0.00056 -0.00011 -0.00068 3.12154 D21 -2.80326 -0.00001 0.00045 0.00003 0.00048 -2.80277 D22 2.72341 -0.00001 0.00046 0.00002 0.00048 2.72388 D23 -1.34208 0.00003 0.00239 0.00124 0.00365 -1.33843 D24 -0.73756 -0.00004 0.00250 0.00118 0.00369 -0.73388 D25 -0.01049 0.00002 0.00165 0.00079 0.00244 -0.00805 D26 0.72096 -0.00001 0.00187 0.00087 0.00274 0.72370 D27 1.31706 0.00001 0.00222 0.00102 0.00321 1.32027 D28 -0.00308 -0.00000 -0.00005 0.00023 0.00017 -0.00290 D29 -3.11697 0.00004 -0.00035 0.00065 0.00030 -3.11667 D30 3.13550 -0.00001 -0.00004 -0.00019 -0.00023 3.13527 D31 0.02160 0.00003 -0.00034 0.00023 -0.00010 0.02150 D32 -2.75745 -0.00001 0.00024 0.00009 0.00034 -2.75712 D33 2.77145 0.00000 0.00008 0.00005 0.00013 2.77158 D34 -0.73529 -0.00000 -0.00054 -0.00036 -0.00089 -0.73617 D35 0.01617 -0.00006 0.00063 0.00023 0.00087 0.01703 D36 0.74952 0.00001 0.00137 0.00075 0.00213 0.75166 D37 1.38243 0.00003 0.00584 0.00333 0.00915 1.39157 D38 -1.37653 0.00003 -0.00542 -0.00307 -0.00854 -1.38506 D39 -0.00085 -0.00000 -0.00011 -0.00025 -0.00036 -0.00121 D40 -3.10986 0.00000 0.00045 0.00006 0.00052 -3.10935 D41 3.11318 -0.00004 0.00018 -0.00067 -0.00049 3.11269 D42 0.00416 -0.00003 0.00074 -0.00036 0.00039 0.00455 D43 2.76693 0.00004 -0.00012 0.00004 -0.00007 2.76686 D44 -2.74935 0.00002 -0.00012 0.00005 -0.00007 -2.74942 D45 -0.01143 -0.00001 -0.00198 -0.00108 -0.00306 -0.01449 D46 0.72519 -0.00005 -0.00139 -0.00085 -0.00225 0.72295 D47 1.31529 -0.00002 0.00132 0.00052 0.00184 1.31713 D48 -1.34974 -0.00004 -0.00538 -0.00292 -0.00830 -1.35803 D49 -0.75327 0.00003 -0.00307 -0.00161 -0.00468 -0.75795 D50 0.00446 0.00001 0.00023 0.00017 0.00041 0.00486 D51 -3.12365 0.00000 0.00054 0.00026 0.00080 -3.12285 D52 3.11328 0.00000 -0.00034 -0.00014 -0.00048 3.11280 D53 -0.01482 -0.00000 -0.00003 -0.00006 -0.00009 -0.01491 D54 -2.76534 0.00002 -0.00018 -0.00001 -0.00019 -2.76553 D55 2.74886 0.00001 -0.00011 -0.00003 -0.00013 2.74873 D56 0.70505 -0.00003 -0.00265 -0.00150 -0.00415 0.70090 D57 1.24809 -0.00007 -0.00592 -0.00355 -0.00949 1.23860 D58 -1.27916 0.00005 0.00026 0.00044 0.00069 -1.27846 D59 -0.73569 -0.00003 -0.00183 -0.00101 -0.00284 -0.73854 D60 -0.01919 0.00002 -0.00236 -0.00125 -0.00361 -0.02280 D61 -2.73936 0.00001 -0.00023 -0.00005 -0.00029 -2.73965 D62 2.78823 0.00000 -0.00013 -0.00005 -0.00019 2.78804 D63 1.31412 -0.00007 -0.00454 -0.00255 -0.00705 1.30706 D64 -1.20543 0.00002 0.00594 0.00357 0.00950 -1.19593 D65 -0.66884 0.00004 0.00072 0.00061 0.00133 -0.66751 D66 0.04601 -0.00002 -0.00037 -0.00013 -0.00051 0.04550 D67 0.76336 0.00001 -0.00108 -0.00049 -0.00158 0.76178 D68 0.00630 -0.00001 0.00024 -0.00015 0.00010 0.00640 D69 -3.13399 -0.00002 0.00083 0.00015 0.00099 -3.13300 D70 3.12120 0.00002 -0.00288 -0.00147 -0.00435 3.11685 D71 -0.01909 0.00001 -0.00229 -0.00117 -0.00347 -0.02256 D72 -0.00576 0.00001 -0.00050 0.00003 -0.00047 -0.00623 D73 3.12214 0.00000 -0.00030 -0.00019 -0.00050 3.12164 D74 -3.12195 -0.00002 0.00245 0.00129 0.00374 -3.11821 D75 0.00595 -0.00003 0.00265 0.00107 0.00372 0.00967 D76 3.11014 0.00012 0.01622 0.00897 0.02520 3.13534 D77 -0.00783 0.00019 0.01569 0.00945 0.02514 0.01731 D78 -0.06232 0.00016 0.01260 0.00744 0.02004 -0.04228 D79 3.10289 0.00023 0.01207 0.00791 0.01998 3.12287 D80 -1.59708 0.00013 0.01515 0.00847 0.02361 -1.57348 D81 1.56813 0.00020 0.01461 0.00894 0.02355 1.59168 D82 -1.34205 -0.00002 -0.00198 -0.00100 -0.00300 -1.34505 D83 -0.73841 0.00002 0.00028 0.00041 0.00070 -0.73771 D84 -0.01197 0.00003 0.00042 0.00053 0.00097 -0.01100 D85 0.71899 0.00005 0.00121 0.00098 0.00219 0.72119 D86 1.31518 0.00009 0.00392 0.00251 0.00641 1.32158 D87 -2.80472 0.00000 -0.00040 -0.00006 -0.00046 -2.80518 D88 2.72154 0.00004 -0.00033 0.00005 -0.00027 2.72126 D89 -0.00447 0.00001 0.00011 0.00021 0.00031 -0.00417 D90 -3.11359 -0.00000 0.00049 0.00023 0.00071 -3.11288 D91 3.13583 0.00001 -0.00048 -0.00009 -0.00057 3.13526 D92 0.02671 0.00000 -0.00010 -0.00007 -0.00017 0.02654 D93 -0.73111 -0.00007 -0.00207 -0.00185 -0.00393 -0.73503 D94 0.01986 -0.00006 -0.00110 -0.00122 -0.00232 0.01754 D95 0.75279 -0.00004 -0.00024 -0.00063 -0.00087 0.75192 D96 1.38419 -0.00001 0.00449 0.00215 0.00666 1.39085 D97 -1.37230 -0.00010 -0.00668 -0.00455 -0.01123 -1.38353 D98 -2.75434 -0.00003 0.00017 -0.00049 -0.00032 -2.75466 D99 2.77487 -0.00007 0.00022 -0.00053 -0.00031 2.77455 D100 0.00090 -0.00000 -0.00042 -0.00019 -0.00061 0.00029 D101 -3.10757 0.00000 -0.00027 -0.00007 -0.00033 -3.10790 D102 3.11014 0.00001 -0.00082 -0.00021 -0.00102 3.10912 D103 0.00167 0.00002 -0.00066 -0.00008 -0.00075 0.00092 D104 -0.01155 -0.00002 -0.00256 -0.00123 -0.00379 -0.01533 D105 0.72452 0.00001 -0.00292 -0.00135 -0.00427 0.72025 D106 1.31428 0.00005 -0.00355 -0.00140 -0.00497 1.30931 D107 -1.34998 -0.00003 -0.00258 -0.00141 -0.00398 -1.35396 D108 -0.75390 -0.00001 -0.00268 -0.00134 -0.00402 -0.75793 D109 2.76673 0.00004 -0.00037 0.00007 -0.00030 2.76643 D110 -2.75003 -0.00001 0.00002 0.00025 0.00027 -2.74976 D111 0.00304 -0.00001 0.00058 0.00010 0.00067 0.00371 D112 -3.12441 0.00000 0.00037 0.00033 0.00069 -3.12371 D113 3.11132 -0.00001 0.00043 -0.00002 0.00041 3.11172 D114 -0.01614 -0.00000 0.00022 0.00021 0.00043 -0.01571 D115 0.70463 -0.00003 -0.00159 -0.00098 -0.00257 0.70205 D116 1.24610 -0.00004 -0.00615 -0.00359 -0.00971 1.23639 D117 -1.27922 0.00004 0.00410 0.00220 0.00630 -1.27293 D118 -0.73638 0.00001 0.00007 -0.00002 0.00004 -0.73634 D119 -0.01980 -0.00001 -0.00068 -0.00049 -0.00117 -0.02097 D120 -2.76539 0.00001 0.00022 0.00009 0.00031 -2.76509 D121 2.74845 0.00006 -0.00004 0.00002 -0.00002 2.74843 D122 1.31324 -0.00001 -0.00169 -0.00068 -0.00235 1.31089 D123 -1.20510 -0.00000 0.00523 0.00318 0.00845 -1.19665 D124 -0.66943 0.00001 0.00160 0.00112 0.00271 -0.66672 D125 0.04499 0.00003 0.00060 0.00060 0.00119 0.04618 D126 0.76264 0.00002 0.00053 0.00051 0.00103 0.76367 D127 -2.73964 0.00006 -0.00067 -0.00007 -0.00075 -2.74039 D128 2.78755 -0.00000 -0.00019 0.00008 -0.00012 2.78743 D129 -0.79340 -0.00018 -0.02232 -0.01616 -0.03847 -0.83187 D130 1.28093 -0.00015 -0.02448 -0.01665 -0.04113 1.23980 D131 -2.92610 -0.00012 -0.02067 -0.01454 -0.03522 -2.96132 D132 2.37201 -0.00014 -0.02282 -0.01571 -0.03852 2.33349 D133 -1.83685 -0.00012 -0.02498 -0.01619 -0.04118 -1.87803 D134 0.23931 -0.00008 -0.02117 -0.01409 -0.03527 0.20404 Item Value Threshold Converged? Maximum Force 0.002663 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.084017 0.001800 NO RMS Displacement 0.009311 0.001200 NO Predicted change in Energy=-2.617056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086383 -0.062505 0.028420 2 6 0 -0.080012 -0.015740 1.543086 3 6 0 1.231616 -0.028142 2.229095 4 6 0 2.540125 -0.027266 1.639326 5 6 0 3.493504 -0.010780 2.689264 6 6 0 2.791582 0.002558 3.928451 7 6 0 1.402543 -0.003990 3.650192 8 1 0 0.595407 0.018863 4.363904 9 1 0 3.243926 0.044716 4.906659 10 1 0 4.565885 0.015609 2.572987 11 1 0 2.764420 -0.034333 0.584607 12 8 0 -1.118338 0.009366 2.177383 13 1 0 -1.109736 0.031162 -0.329205 14 1 0 0.527833 0.736561 -0.393535 15 1 0 0.331666 -1.012060 -0.318111 16 6 0 3.439941 3.385749 2.666972 17 6 0 2.455397 3.381573 1.620570 18 6 0 1.173178 3.365298 2.225539 19 6 0 1.347611 3.353634 3.639295 20 6 0 2.736562 3.363024 3.914605 21 1 0 3.208162 3.342707 4.883255 22 1 0 0.555407 3.310742 4.369978 23 1 0 0.227412 3.333545 1.707052 24 1 0 2.649526 3.387473 0.559594 25 6 0 4.919642 3.372543 2.538353 26 8 0 5.626711 3.384854 3.529756 27 6 0 5.514485 3.374992 1.146716 28 1 0 5.038449 2.633201 0.501101 29 1 0 5.362013 4.353095 0.679099 30 1 0 6.582934 3.180177 1.215166 31 26 0 2.267374 1.678264 2.793548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515402 0.000000 3 C 2.565399 1.480246 0.000000 4 C 3.081364 2.621929 1.435278 0.000000 5 C 4.460757 3.752834 2.308288 1.418299 0.000000 6 C 4.847386 3.733142 2.306999 2.303087 1.424239 7 C 3.916320 2.576432 1.431544 2.310458 2.301206 8 H 4.389520 2.900759 2.228089 3.347743 3.347278 9 H 5.907594 4.729253 3.350231 3.343050 2.232087 10 H 5.303255 4.758785 3.352242 2.230978 1.078989 11 H 2.904688 3.001636 2.248080 1.078327 2.227487 12 O 2.384981 1.216998 2.350822 3.697999 4.640206 13 H 1.088082 2.137290 3.468479 4.147290 5.504792 14 H 1.092618 2.164702 2.821041 2.960621 4.342508 15 H 1.093848 2.150858 2.875111 3.111056 4.477062 16 C 5.593512 5.022282 4.089388 3.676194 3.397025 17 C 4.566975 4.239815 3.673432 3.409944 3.705109 18 C 4.261883 3.669828 3.393945 3.704279 4.122725 19 C 5.173467 4.217212 3.665860 4.105174 4.102036 20 C 5.899635 4.997322 4.075023 4.087732 3.668375 21 H 6.783724 5.766106 4.723762 4.725047 4.017573 22 H 5.535324 4.411412 4.023529 4.747406 4.742334 23 H 3.801240 3.367358 3.547097 4.080230 4.776673 24 H 4.435052 4.472079 4.057601 3.583048 4.098282 25 C 6.569597 6.121074 5.026116 4.246063 3.674714 26 O 7.535455 6.933800 5.714641 4.974264 4.097235 27 C 6.666085 6.553820 5.576363 4.545859 4.234060 28 H 5.809832 5.856727 4.955874 3.822991 3.763714 29 H 7.043147 7.031986 6.217549 5.298363 5.155143 30 H 7.510202 7.397044 6.321232 5.178022 4.679717 31 Fe 4.026956 3.153335 2.074421 2.077367 2.089771 6 7 8 9 10 6 C 0.000000 7 C 1.416651 0.000000 8 H 2.238989 1.077672 0.000000 9 H 1.078557 2.229747 2.703683 0.000000 10 H 2.232847 3.341779 4.355697 2.682248 0.000000 11 H 3.344157 3.354615 4.357813 4.349288 2.683547 12 O 4.284129 2.919621 2.778109 5.145828 5.697976 13 H 5.774836 4.706207 4.993290 6.809467 6.374609 14 H 4.933851 4.203007 4.811745 5.995654 5.062202 15 H 5.011380 4.232070 4.801420 6.074229 5.229069 16 C 3.668471 4.075297 4.723016 4.027049 3.554494 17 C 4.105737 4.085328 4.721575 4.749187 4.085458 18 C 4.102092 3.665289 4.013110 4.743698 4.780334 19 C 3.660379 3.358091 3.494506 4.018851 4.757805 20 C 3.360945 3.631295 3.996227 3.500394 4.043705 21 H 3.498827 3.997635 4.259596 3.298268 4.272041 22 H 4.017401 3.496167 3.292128 4.264163 5.492815 23 H 4.754477 4.036814 4.263965 5.491196 5.529999 24 H 4.777764 4.754870 5.480850 5.515824 4.369857 25 C 4.221115 5.000715 5.768780 4.414899 3.375699 26 O 4.431347 5.416859 6.110624 4.327822 3.659586 27 C 5.150296 5.881579 6.768399 5.512109 3.770880 28 H 4.869847 5.485559 6.441788 5.415672 3.371618 29 H 6.007710 6.594618 7.421853 6.396929 4.799418 30 H 5.642121 6.550170 7.467191 5.882790 3.990821 31 Fe 2.090644 2.076476 2.831097 2.843831 2.845386 11 12 13 14 15 11 H 0.000000 12 O 4.196981 0.000000 13 H 3.981008 2.506697 0.000000 14 H 2.559953 3.138201 1.784197 0.000000 15 H 2.772930 3.061586 1.779346 1.761205 0.000000 16 C 4.060731 5.693643 6.397648 4.986509 6.157339 17 C 3.582894 4.945038 5.266598 3.842943 5.250974 18 C 4.096608 4.063943 4.780677 3.766467 5.132207 19 C 4.776692 4.404795 5.729430 4.876969 5.979339 20 C 4.757278 5.396778 6.626103 5.507891 6.545286 21 H 5.484495 6.095204 7.535272 6.466891 7.368340 22 H 5.513465 4.302090 5.967468 5.414631 6.380819 23 H 4.363358 3.616962 4.103662 3.353662 4.795460 24 H 3.423826 5.312781 5.117308 3.526665 5.049626 25 C 4.479834 6.920871 7.465998 5.901894 6.959429 26 O 5.343918 7.662801 8.456865 6.957315 7.885204 27 C 4.416143 7.508931 7.565702 5.848110 6.946477 28 H 3.506269 6.899308 6.727570 4.974261 6.009396 29 H 5.099603 7.944041 7.847250 6.131816 7.421840 30 H 5.031077 8.383883 8.454499 6.724836 7.681415 31 Fe 2.838919 3.824647 4.885632 3.751040 4.546123 16 17 18 19 20 16 C 0.000000 17 C 1.436768 0.000000 18 C 2.309437 1.417864 0.000000 19 C 2.307442 2.302872 1.424525 0.000000 20 C 1.432427 2.311275 2.301548 1.416004 0.000000 21 H 2.228786 3.348623 3.347406 2.238125 1.077544 22 H 3.350582 3.342787 2.232316 1.078575 2.228797 23 H 3.353284 2.230180 1.079032 2.233565 3.342154 24 H 2.250733 1.078606 2.226088 3.343753 3.356229 25 C 1.485339 2.629622 3.759508 3.737892 2.580698 26 O 2.350821 3.701653 4.640617 4.280616 2.915741 27 C 2.571969 3.095577 4.473354 4.855537 3.921506 28 H 2.795094 2.912976 4.295343 4.897914 4.181307 29 H 2.929464 3.206032 4.573135 5.086955 4.282725 30 H 3.468199 4.152285 5.506413 5.771923 4.702657 31 Fe 2.075197 2.076653 2.089493 2.090004 2.077335 21 22 23 24 25 21 H 0.000000 22 H 2.702145 0.000000 23 H 4.355826 2.683146 0.000000 24 H 4.359831 4.348591 2.680710 0.000000 25 C 2.903209 4.733415 4.765460 3.011501 0.000000 26 O 2.771843 5.140972 5.698887 4.205414 1.217776 27 C 4.391115 5.914896 5.316844 2.924527 1.513438 28 H 4.801731 5.960280 5.009079 2.505853 2.170515 29 H 4.830620 6.149192 5.334820 2.881718 2.148022 30 H 4.987021 6.804482 6.376373 3.993050 2.134096 31 Fe 2.832372 2.842701 2.842863 2.838659 3.157567 26 27 28 29 30 26 O 0.000000 27 C 2.385702 0.000000 28 H 3.175498 1.092558 0.000000 29 H 3.022219 1.094806 1.759094 0.000000 30 H 2.512685 1.088219 1.787318 1.775880 0.000000 31 Fe 3.839218 4.016798 3.721031 4.604607 4.834365 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.331410 -0.035641 1.923442 2 6 0 -3.056980 -0.064129 0.433369 3 6 0 -1.910479 0.723380 -0.073083 4 6 0 -0.962591 1.493722 0.680645 5 6 0 -0.026247 2.047557 -0.229355 6 6 0 -0.379185 1.626519 -1.543363 7 6 0 -1.533208 0.810030 -1.451297 8 1 0 -2.048323 0.317247 -2.259504 9 1 0 0.161838 1.863328 -2.445861 10 1 0 0.824236 2.659503 0.028364 11 1 0 -0.956723 1.628144 1.750545 12 8 0 -3.767507 -0.695624 -0.326530 13 1 0 -4.148515 -0.717185 2.150948 14 1 0 -2.443437 -0.318877 2.493613 15 1 0 -3.608320 0.976176 2.233363 16 6 0 1.910319 -0.724311 0.096592 17 6 0 0.956917 -1.306478 1.000145 18 6 0 0.023397 -2.048808 0.233448 19 6 0 0.381377 -1.931218 -1.140340 20 6 0 1.536518 -1.117085 -1.229247 21 1 0 2.054871 -0.818531 -2.125504 22 1 0 -0.157519 -2.362078 -1.969361 23 1 0 -0.830868 -2.583907 0.618431 24 1 0 0.945341 -1.200365 2.073456 25 6 0 3.059958 0.160215 0.416243 26 8 0 3.788437 0.571664 -0.468634 27 6 0 3.312509 0.504694 1.868155 28 1 0 2.397359 0.819513 2.375177 29 1 0 3.687386 -0.376171 2.399328 30 1 0 4.060253 1.293440 1.922755 31 26 0 0.000369 -0.039201 -0.338329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8784330 0.3445360 0.3350042 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1633.9599821690 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999533 -0.030570 -0.000420 0.000121 Ang= -3.50 deg. ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1956.30574611 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013323 -0.000012087 -0.000001664 2 6 0.000018732 0.000005846 0.000050493 3 6 -0.000015560 0.000133713 0.000019773 4 6 0.000025662 0.000027777 -0.000025328 5 6 0.000072737 -0.000153039 -0.000034823 6 6 -0.000066058 0.000096007 0.000058898 7 6 -0.000006994 0.000049229 0.000117035 8 1 -0.000013945 -0.000015517 -0.000020819 9 1 -0.000012871 -0.000031974 0.000004853 10 1 0.000003003 0.000114662 0.000008840 11 1 -0.000007199 0.000006680 0.000000732 12 8 -0.000007607 -0.000015456 0.000008814 13 1 -0.000000311 0.000007901 -0.000003959 14 1 -0.000008857 0.000009903 -0.000020221 15 1 -0.000008313 -0.000005253 -0.000009867 16 6 0.001345831 -0.000261152 -0.000836195 17 6 0.000904012 -0.000074441 0.000115065 18 6 -0.000040276 -0.000041824 0.000264813 19 6 -0.000505617 -0.000012453 -0.000047298 20 6 0.000748587 0.000152108 -0.000649247 21 1 0.000083691 -0.000037096 0.000029607 22 1 -0.000025553 0.000006313 -0.000024629 23 1 -0.000045332 0.000043123 0.000120268 24 1 0.000183042 0.000001754 0.000205069 25 6 -0.003275269 0.000375977 0.002831586 26 8 0.000031745 -0.000308343 -0.001751191 27 6 0.000211233 0.000098823 -0.001130986 28 1 0.000301254 -0.000172674 0.000577056 29 1 -0.000093036 -0.000013238 0.000630324 30 1 0.000070085 0.000008479 -0.000217556 31 26 0.000146507 0.000016253 -0.000269447 ------------------------------------------------------------------- Cartesian Forces: Max 0.003275269 RMS 0.000561762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002829850 RMS 0.000251894 Search for a local minimum. Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -6.24D-05 DEPred=-2.62D-05 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.4270D+00 3.4864D-01 Trust test= 2.38D+00 RLast= 1.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00177 0.00553 0.00867 0.01063 0.02806 Eigenvalues --- 0.02911 0.03011 0.03129 0.03154 0.03231 Eigenvalues --- 0.03270 0.03371 0.03428 0.03493 0.03510 Eigenvalues --- 0.03572 0.03612 0.03660 0.03772 0.03789 Eigenvalues --- 0.03814 0.03839 0.03903 0.04004 0.04118 Eigenvalues --- 0.04313 0.04475 0.04680 0.04803 0.05351 Eigenvalues --- 0.05517 0.05631 0.06161 0.07207 0.07364 Eigenvalues --- 0.08036 0.08365 0.11059 0.11553 0.11705 Eigenvalues --- 0.12315 0.13163 0.13811 0.13999 0.14891 Eigenvalues --- 0.15196 0.15741 0.16000 0.16000 0.16036 Eigenvalues --- 0.16095 0.16341 0.17611 0.20673 0.23000 Eigenvalues --- 0.24985 0.25033 0.25607 0.28833 0.29409 Eigenvalues --- 0.30271 0.30740 0.32238 0.33758 0.34369 Eigenvalues --- 0.34518 0.34524 0.34737 0.34779 0.34819 Eigenvalues --- 0.34944 0.34981 0.35027 0.35504 0.36129 Eigenvalues --- 0.36134 0.36139 0.36142 0.36165 0.36178 Eigenvalues --- 0.36203 0.36287 0.37391 0.43000 0.67287 Eigenvalues --- 0.96390 1.24075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-6.10706345D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.93128 -0.51100 -0.52778 0.10750 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01099264 RMS(Int)= 0.00013650 Iteration 2 RMS(Cart)= 0.00020789 RMS(Int)= 0.00001986 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86369 0.00003 -0.00002 0.00006 0.00003 2.86373 R2 2.05618 0.00000 -0.00002 0.00001 -0.00000 2.05617 R3 2.06475 0.00001 -0.00006 0.00007 0.00001 2.06476 R4 2.06707 0.00001 -0.00001 0.00001 0.00000 2.06707 R5 2.79726 -0.00000 -0.00001 0.00003 0.00002 2.79728 R6 2.29979 0.00001 -0.00001 0.00001 0.00001 2.29980 R7 2.71228 0.00002 0.00004 0.00010 0.00013 2.71242 R8 2.70523 -0.00002 -0.00023 0.00003 -0.00021 2.70501 R9 3.92009 -0.00002 0.00027 -0.00066 -0.00039 3.91970 R10 2.68020 -0.00001 -0.00011 0.00012 0.00001 2.68021 R11 2.03774 -0.00000 -0.00004 0.00003 -0.00001 2.03773 R12 3.92566 -0.00003 0.00075 -0.00022 0.00054 3.92619 R13 2.69142 0.00003 -0.00020 0.00015 -0.00005 2.69138 R14 2.03899 0.00001 0.00004 -0.00000 0.00003 2.03903 R15 3.94909 -0.00000 -0.00000 -0.00007 -0.00008 3.94901 R16 2.67708 -0.00006 0.00028 -0.00011 0.00018 2.67726 R17 2.03818 -0.00000 0.00001 -0.00003 -0.00002 2.03815 R18 3.95074 0.00001 -0.00059 -0.00026 -0.00086 3.94988 R19 2.03650 -0.00000 0.00002 -0.00001 0.00001 2.03651 R20 3.92397 0.00003 -0.00108 0.00006 -0.00101 3.92296 R21 2.71510 -0.00063 0.00191 -0.00111 0.00079 2.71589 R22 2.70690 -0.00052 0.00162 -0.00087 0.00073 2.70762 R23 2.80688 -0.00283 0.00116 -0.00304 -0.00188 2.80501 R24 3.92155 -0.00031 -0.00004 -0.00076 -0.00079 3.92077 R25 2.67937 0.00036 -0.00118 0.00050 -0.00068 2.67870 R26 2.03827 -0.00017 0.00033 -0.00031 0.00002 2.03829 R27 3.92431 -0.00013 0.00163 -0.00060 0.00104 3.92534 R28 2.69196 -0.00017 0.00030 -0.00020 0.00011 2.69207 R29 2.03907 -0.00002 0.00004 -0.00004 0.00000 2.03908 R30 3.94857 -0.00007 0.00214 -0.00036 0.00176 3.95033 R31 2.67586 0.00032 -0.00098 0.00055 -0.00044 2.67542 R32 2.03821 0.00000 0.00008 -0.00001 0.00007 2.03828 R33 3.94953 0.00003 0.00012 0.00017 0.00028 3.94982 R34 2.03626 0.00006 -0.00013 0.00014 0.00001 2.03627 R35 3.92559 -0.00014 -0.00250 0.00004 -0.00246 3.92314 R36 2.30126 -0.00141 0.00026 -0.00038 -0.00012 2.30115 R37 2.85998 0.00032 0.00296 0.00061 0.00357 2.86355 R38 2.06463 -0.00036 0.00091 -0.00055 0.00036 2.06500 R39 2.06888 -0.00027 -0.00053 -0.00036 -0.00089 2.06799 R40 2.05644 0.00005 -0.00012 0.00003 -0.00010 2.05634 A1 1.90690 -0.00001 0.00012 -0.00012 -0.00000 1.90690 A2 1.94021 0.00003 -0.00014 0.00023 0.00009 1.94029 A3 1.91966 0.00001 -0.00001 0.00001 0.00000 1.91966 A4 1.91646 -0.00002 0.00013 -0.00018 -0.00006 1.91641 A5 1.90715 -0.00001 -0.00002 -0.00001 -0.00003 1.90712 A6 1.87305 -0.00001 -0.00007 0.00008 0.00000 1.87305 A7 2.05633 0.00007 -0.00023 0.00030 0.00008 2.05641 A8 2.11530 -0.00003 0.00010 -0.00012 -0.00002 2.11528 A9 2.11137 -0.00004 0.00010 -0.00013 -0.00003 2.11134 A10 2.23621 0.00002 -0.00050 0.00035 -0.00018 2.23604 A11 2.17210 -0.00003 0.00048 -0.00038 0.00007 2.17217 A12 2.16716 0.00000 -0.00046 0.00011 -0.00035 2.16680 A13 1.87449 0.00001 0.00000 0.00005 0.00009 1.87458 A14 1.88457 -0.00001 -0.00001 -0.00007 -0.00010 1.88446 A15 2.20376 0.00001 0.00024 -0.00000 0.00028 2.20404 A16 2.19485 -0.00000 -0.00024 0.00007 -0.00018 2.19467 A17 2.18480 -0.00002 0.00002 -0.00008 -0.00006 2.18474 A18 1.88906 -0.00002 0.00009 -0.00001 0.00007 1.88913 A19 2.20011 0.00002 -0.00014 0.00007 -0.00008 2.20003 A20 2.19365 0.00000 0.00005 -0.00008 -0.00002 2.19363 A21 2.17578 -0.00004 -0.00003 -0.00069 -0.00073 2.17505 A22 1.88840 0.00002 -0.00008 0.00003 -0.00004 1.88836 A23 2.19295 -0.00000 -0.00018 0.00008 -0.00010 2.19285 A24 2.20130 -0.00002 0.00023 -0.00009 0.00012 2.20141 A25 2.17265 0.00000 -0.00083 0.00017 -0.00067 2.17198 A26 1.88824 0.00000 0.00000 0.00002 -0.00002 1.88822 A27 2.17532 -0.00001 0.00017 -0.00012 0.00009 2.17541 A28 2.21954 0.00001 -0.00018 0.00010 -0.00008 2.21946 A29 2.17484 0.00001 -0.00091 0.00027 -0.00063 2.17421 A30 1.87320 0.00030 -0.00133 0.00066 -0.00066 1.87253 A31 2.23897 -0.00019 0.00120 -0.00074 0.00043 2.23940 A32 2.17057 -0.00011 -0.00001 0.00011 0.00010 2.17067 A33 2.16622 -0.00004 -0.00426 0.00068 -0.00357 2.16265 A34 1.88491 -0.00009 0.00061 -0.00027 0.00031 1.88523 A35 2.20564 0.00002 -0.00055 -0.00044 -0.00099 2.20465 A36 2.19263 0.00006 -0.00006 0.00071 0.00067 2.19330 A37 2.18510 -0.00000 -0.00033 -0.00002 -0.00035 2.18475 A38 1.88895 -0.00004 -0.00004 0.00006 0.00005 1.88900 A39 2.19933 0.00012 -0.00038 0.00042 0.00002 2.19935 A40 2.19440 -0.00008 0.00040 -0.00047 -0.00008 2.19432 A41 2.17226 0.00002 -0.00000 0.00023 0.00022 2.17248 A42 1.88916 -0.00016 0.00047 -0.00032 0.00010 1.88927 A43 2.19287 0.00002 0.00005 0.00002 0.00009 2.19295 A44 2.20063 0.00013 -0.00052 0.00030 -0.00020 2.20043 A45 2.17183 0.00004 0.00011 0.00019 0.00030 2.17213 A46 1.88853 -0.00002 0.00029 -0.00013 0.00019 1.88873 A47 2.17531 0.00004 -0.00003 -0.00004 -0.00006 2.17525 A48 2.21925 -0.00001 -0.00026 0.00016 -0.00013 2.21912 A49 2.17570 -0.00002 -0.00123 -0.00006 -0.00129 2.17441 A50 2.10346 0.00152 -0.00022 0.00319 0.00297 2.10643 A51 2.06140 -0.00064 -0.00180 -0.00081 -0.00261 2.05879 A52 2.11808 -0.00088 0.00202 -0.00237 -0.00035 2.11773 A53 1.95090 -0.00035 -0.00500 -0.00071 -0.00572 1.94518 A54 1.91714 -0.00076 0.00426 -0.00247 0.00178 1.91892 A55 1.90474 0.00046 -0.00197 0.00162 -0.00037 1.90437 A56 1.86868 0.00065 -0.00252 0.00260 0.00009 1.86877 A57 1.92135 -0.00011 0.00079 -0.00093 -0.00016 1.92119 A58 1.90027 0.00012 0.00480 -0.00014 0.00465 1.90491 A59 1.17507 0.00000 -0.00006 0.00014 0.00006 1.17513 A60 1.17404 -0.00002 0.00007 0.00014 0.00020 1.17424 A61 2.80042 0.00003 0.00380 -0.00016 0.00364 2.80406 A62 2.17271 0.00010 0.00239 -0.00007 0.00232 2.17503 A63 1.90574 0.00002 -0.00020 -0.00000 -0.00019 1.90555 A64 2.15290 -0.00003 -0.00303 0.00006 -0.00297 2.14993 A65 2.75648 0.00007 -0.00452 0.00030 -0.00421 2.75226 A66 1.17086 -0.00000 -0.00006 0.00014 0.00008 1.17094 A67 1.17966 0.00000 0.00001 0.00008 0.00011 1.17977 A68 2.17420 0.00003 0.00396 -0.00021 0.00374 2.17795 A69 1.92589 0.00000 0.00406 -0.00034 0.00371 1.92960 A70 2.19025 0.00003 0.00141 -0.00006 0.00135 2.19159 A71 2.79562 -0.00002 -0.00144 0.00006 -0.00142 2.79420 A72 2.78201 -0.00008 0.00298 -0.00029 0.00265 2.78466 A73 1.17033 -0.00000 0.00016 0.00003 0.00020 1.17053 A74 1.90759 0.00004 0.00220 -0.00013 0.00207 1.90965 A75 2.19152 -0.00008 0.00342 -0.00041 0.00301 2.19453 A76 2.81224 0.00002 0.00208 -0.00009 0.00198 2.81422 A77 2.75526 0.00002 -0.00083 0.00003 -0.00083 2.75443 A78 2.15306 -0.00005 0.00073 -0.00017 0.00056 2.15361 A79 2.15428 0.00004 -0.00074 -0.00001 -0.00076 2.15352 A80 2.79740 -0.00011 0.00144 -0.00032 0.00108 2.79848 A81 2.75451 -0.00003 -0.00219 0.00009 -0.00209 2.75242 A82 2.13316 0.00000 -0.00267 0.00007 -0.00261 2.13055 A83 1.87598 0.00001 -0.00259 0.00003 -0.00255 1.87343 A84 2.75737 -0.00000 -0.00274 0.00008 -0.00269 2.75469 A85 2.77971 0.00013 -0.00016 0.00026 0.00004 2.77975 A86 2.15095 0.00001 -0.00184 0.00017 -0.00168 2.14927 A87 1.87464 -0.00001 -0.00395 0.00018 -0.00378 1.87086 A88 2.12760 0.00006 -0.00457 0.00026 -0.00430 2.12330 A89 1.17557 -0.00005 0.00012 -0.00010 0.00001 1.17559 A90 1.17426 -0.00002 0.00029 -0.00004 0.00025 1.17451 A91 1.17116 0.00005 -0.00053 0.00017 -0.00034 1.17083 A92 1.18009 -0.00009 0.00037 -0.00007 0.00029 1.18038 A93 1.17035 -0.00000 0.00011 -0.00001 0.00008 1.17043 D1 -3.06517 -0.00001 -0.00140 0.00144 0.00005 -3.06512 D2 0.09676 0.00001 0.00003 -0.00173 -0.00170 0.09506 D3 -0.94736 -0.00001 -0.00125 0.00128 0.00003 -0.94733 D4 2.21457 -0.00000 0.00018 -0.00189 -0.00171 2.21286 D5 1.12466 0.00000 -0.00144 0.00153 0.00009 1.12475 D6 -1.99659 0.00001 -0.00001 -0.00164 -0.00165 -1.99825 D7 0.04668 -0.00000 0.00329 -0.00300 0.00029 0.04697 D8 -3.12848 0.00002 0.00223 -0.00242 -0.00019 -3.12867 D9 1.62186 0.00000 0.00288 -0.00254 0.00034 1.62220 D10 -3.11521 -0.00001 0.00186 0.00016 0.00203 -3.11318 D11 -0.00718 0.00001 0.00081 0.00075 0.00155 -0.00563 D12 -1.54003 -0.00001 0.00146 0.00062 0.00208 -1.53795 D13 3.11844 0.00001 -0.00078 0.00016 -0.00060 3.11784 D14 -0.01971 0.00002 -0.00039 0.00044 0.00005 -0.01966 D15 0.00585 -0.00000 0.00013 -0.00033 -0.00018 0.00567 D16 -3.13230 0.00000 0.00051 -0.00006 0.00047 -3.13183 D17 -3.12053 -0.00001 0.00052 0.00002 0.00053 -3.12000 D18 0.00762 -0.00001 0.00002 -0.00011 -0.00009 0.00753 D19 -0.00661 0.00001 -0.00036 0.00051 0.00013 -0.00648 D20 3.12154 0.00001 -0.00086 0.00038 -0.00049 3.12105 D21 -2.80277 -0.00002 0.00064 -0.00047 0.00018 -2.80260 D22 2.72388 -0.00004 0.00064 -0.00050 0.00014 2.72402 D23 -1.33843 0.00007 0.00442 -0.00035 0.00413 -1.33430 D24 -0.73388 -0.00014 0.00452 -0.00088 0.00364 -0.73023 D25 -0.00805 -0.00000 0.00298 -0.00059 0.00239 -0.00566 D26 0.72370 -0.00003 0.00335 -0.00065 0.00270 0.72640 D27 1.32027 0.00003 0.00394 -0.00071 0.00317 1.32344 D28 -0.00290 -0.00000 0.00015 0.00003 0.00017 -0.00273 D29 -3.11667 0.00004 0.00011 0.00110 0.00120 -3.11547 D30 3.13527 -0.00001 -0.00023 -0.00025 -0.00047 3.13479 D31 0.02150 0.00004 -0.00027 0.00083 0.00055 0.02206 D32 -2.75712 -0.00002 0.00042 -0.00008 0.00035 -2.75676 D33 2.77158 0.00000 0.00016 -0.00004 0.00014 2.77172 D34 -0.73617 0.00002 -0.00106 0.00001 -0.00104 -0.73721 D35 0.01703 -0.00014 0.00110 -0.00037 0.00076 0.01779 D36 0.75166 -0.00000 0.00258 -0.00030 0.00231 0.75396 D37 1.39157 0.00001 0.01103 -0.00079 0.01018 1.40175 D38 -1.38506 0.00010 -0.01030 0.00068 -0.00972 -1.39478 D39 -0.00121 0.00000 -0.00038 0.00029 -0.00009 -0.00130 D40 -3.10935 -0.00000 0.00069 -0.00007 0.00061 -3.10873 D41 3.11269 -0.00004 -0.00034 -0.00077 -0.00112 3.11157 D42 0.00455 -0.00005 0.00073 -0.00114 -0.00041 0.00414 D43 2.76686 0.00003 -0.00013 0.00010 -0.00003 2.76683 D44 -2.74942 0.00002 -0.00013 0.00014 0.00001 -2.74941 D45 -0.01449 0.00001 -0.00371 0.00026 -0.00346 -0.01795 D46 0.72295 -0.00010 -0.00267 0.00006 -0.00262 0.72032 D47 1.31713 -0.00003 0.00231 -0.00039 0.00195 1.31908 D48 -1.35803 -0.00003 -0.01003 0.00069 -0.00933 -1.36736 D49 -0.75795 0.00010 -0.00569 0.00050 -0.00518 -0.76314 D50 0.00486 -0.00001 0.00046 -0.00050 -0.00002 0.00484 D51 -3.12285 -0.00001 0.00097 -0.00036 0.00061 -3.12224 D52 3.11280 -0.00000 -0.00062 -0.00013 -0.00074 3.11206 D53 -0.01491 -0.00000 -0.00011 0.00001 -0.00010 -0.01501 D54 -2.76553 0.00001 -0.00026 0.00015 -0.00011 -2.76564 D55 2.74873 -0.00000 -0.00017 0.00008 -0.00009 2.74864 D56 0.70090 -0.00003 -0.00501 0.00025 -0.00474 0.69616 D57 1.23860 -0.00008 -0.01137 0.00050 -0.01091 1.22769 D58 -1.27846 0.00005 0.00073 0.00044 0.00116 -1.27731 D59 -0.73854 -0.00003 -0.00343 0.00028 -0.00314 -0.74168 D60 -0.02280 0.00009 -0.00439 0.00044 -0.00393 -0.02674 D61 -2.73965 0.00001 -0.00037 0.00019 -0.00018 -2.73984 D62 2.78804 0.00001 -0.00023 0.00015 -0.00009 2.78794 D63 1.30706 -0.00008 -0.00851 0.00048 -0.00795 1.29911 D64 -1.19593 -0.00004 0.01139 -0.00067 0.01070 -1.18523 D65 -0.66751 0.00005 0.00154 0.00015 0.00167 -0.66583 D66 0.04550 -0.00001 -0.00063 0.00018 -0.00047 0.04503 D67 0.76178 0.00008 -0.00194 0.00038 -0.00157 0.76021 D68 0.00640 -0.00002 0.00023 0.00003 0.00026 0.00666 D69 -3.13300 -0.00002 0.00131 -0.00012 0.00119 -3.13181 D70 3.11685 0.00005 -0.00533 0.00111 -0.00421 3.11264 D71 -0.02256 0.00004 -0.00425 0.00097 -0.00329 -0.02584 D72 -0.00623 0.00001 -0.00068 0.00004 -0.00063 -0.00686 D73 3.12164 0.00000 -0.00060 -0.00021 -0.00080 3.12084 D74 -3.11821 -0.00004 0.00458 -0.00097 0.00362 -3.11459 D75 0.00967 -0.00005 0.00467 -0.00122 0.00344 0.01311 D76 3.13534 0.00004 0.03040 -0.00130 0.02911 -3.11874 D77 0.01731 0.00006 0.03023 -0.00150 0.02874 0.04605 D78 -0.04228 0.00012 0.02396 -0.00004 0.02392 -0.01836 D79 3.12287 0.00014 0.02379 -0.00024 0.02356 -3.13675 D80 -1.57348 0.00006 0.02842 -0.00106 0.02734 -1.54614 D81 1.59168 0.00008 0.02825 -0.00126 0.02698 1.61865 D82 -1.34505 -0.00007 -0.00366 0.00026 -0.00343 -1.34848 D83 -0.73771 0.00001 0.00075 0.00034 0.00111 -0.73660 D84 -0.01100 0.00003 0.00105 0.00038 0.00146 -0.00954 D85 0.72119 0.00005 0.00253 0.00039 0.00294 0.72412 D86 1.32158 0.00011 0.00761 0.00012 0.00766 1.32924 D87 -2.80518 0.00001 -0.00063 0.00044 -0.00017 -2.80535 D88 2.72126 0.00004 -0.00042 0.00045 0.00004 2.72131 D89 -0.00417 0.00001 0.00031 -0.00009 0.00020 -0.00397 D90 -3.11288 -0.00001 0.00088 -0.00034 0.00054 -3.11234 D91 3.13526 0.00002 -0.00076 0.00005 -0.00072 3.13453 D92 0.02654 -0.00000 -0.00019 -0.00019 -0.00038 0.02616 D93 -0.73503 -0.00004 -0.00450 -0.00056 -0.00506 -0.74009 D94 0.01754 -0.00005 -0.00259 -0.00061 -0.00322 0.01432 D95 0.75192 -0.00002 -0.00088 -0.00066 -0.00154 0.75038 D96 1.39085 -0.00002 0.00816 -0.00107 0.00714 1.39799 D97 -1.38353 -0.00005 -0.01327 0.00005 -0.01322 -1.39675 D98 -2.75466 -0.00002 -0.00018 -0.00074 -0.00092 -2.75558 D99 2.77455 -0.00013 -0.00014 -0.00086 -0.00100 2.77355 D100 0.00029 -0.00001 -0.00074 0.00012 -0.00059 -0.00030 D101 -3.10790 -0.00000 -0.00043 0.00002 -0.00040 -3.10830 D102 3.10912 0.00002 -0.00133 0.00039 -0.00093 3.10819 D103 0.00092 0.00002 -0.00102 0.00029 -0.00073 0.00019 D104 -0.01533 0.00000 -0.00464 0.00056 -0.00408 -0.01941 D105 0.72025 0.00002 -0.00526 0.00071 -0.00455 0.71570 D106 1.30931 0.00007 -0.00620 0.00103 -0.00520 1.30411 D107 -1.35396 -0.00001 -0.00482 0.00021 -0.00459 -1.35855 D108 -0.75793 -0.00000 -0.00491 0.00052 -0.00438 -0.76231 D109 2.76643 0.00003 -0.00046 0.00040 -0.00006 2.76637 D110 -2.74976 -0.00007 0.00025 0.00024 0.00048 -2.74929 D111 0.00371 -0.00001 0.00088 -0.00010 0.00076 0.00447 D112 -3.12371 0.00000 0.00079 0.00016 0.00094 -3.12278 D113 3.11172 -0.00001 0.00058 -0.00001 0.00057 3.11229 D114 -0.01571 -0.00000 0.00049 0.00025 0.00075 -0.01496 D115 0.70205 -0.00003 -0.00306 0.00005 -0.00302 0.69903 D116 1.23639 -0.00004 -0.01167 0.00060 -0.01100 1.22539 D117 -1.27293 0.00002 0.00763 -0.00065 0.00695 -1.26597 D118 -0.73634 0.00001 0.00007 -0.00022 -0.00016 -0.73650 D119 -0.02097 -0.00002 -0.00137 -0.00013 -0.00151 -0.02248 D120 -2.76509 -0.00003 0.00039 -0.00017 0.00022 -2.76487 D121 2.74843 0.00012 -0.00005 0.00005 -0.00001 2.74842 D122 1.31089 -0.00001 -0.00293 0.00049 -0.00240 1.30849 D123 -1.19665 -0.00004 0.01012 -0.00050 0.00973 -1.18692 D124 -0.66672 0.00000 0.00321 0.00000 0.00319 -0.66353 D125 0.04618 0.00004 0.00135 0.00015 0.00148 0.04765 D126 0.76367 0.00001 0.00118 0.00010 0.00126 0.76493 D127 -2.74039 0.00015 -0.00102 0.00051 -0.00052 -2.74091 D128 2.78743 0.00000 -0.00020 0.00025 0.00003 2.78746 D129 -0.83187 -0.00015 -0.04534 -0.00170 -0.04703 -0.87890 D130 1.23980 -0.00006 -0.04884 -0.00051 -0.04935 1.19044 D131 -2.96132 -0.00009 -0.04164 -0.00118 -0.04283 -3.00415 D132 2.33349 -0.00017 -0.04547 -0.00198 -0.04744 2.28605 D133 -1.87803 -0.00007 -0.04897 -0.00079 -0.04977 -1.92779 D134 0.20404 -0.00010 -0.04178 -0.00146 -0.04324 0.16080 Item Value Threshold Converged? Maximum Force 0.002830 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.103018 0.001800 NO RMS Displacement 0.011003 0.001200 NO Predicted change in Energy=-3.065722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089673 -0.065614 0.030706 2 6 0 -0.083281 -0.013667 1.545221 3 6 0 1.228175 -0.028683 2.231525 4 6 0 2.536746 -0.034468 1.641749 5 6 0 3.490065 -0.017314 2.691737 6 6 0 2.788158 0.002806 3.930813 7 6 0 1.399033 -0.000067 3.652435 8 1 0 0.591976 0.028574 4.366033 9 1 0 3.240679 0.047554 4.908811 10 1 0 4.562529 0.006035 2.575406 11 1 0 2.761313 -0.045667 0.587130 12 8 0 -1.121568 0.019373 2.179224 13 1 0 -1.112621 0.030754 -0.327358 14 1 0 0.527622 0.729614 -0.394010 15 1 0 0.324720 -1.017972 -0.312510 16 6 0 3.444342 3.381414 2.665512 17 6 0 2.460782 3.379626 1.617607 18 6 0 1.177936 3.365233 2.220448 19 6 0 1.350117 3.352640 3.634532 20 6 0 2.738391 3.358773 3.912137 21 1 0 3.208193 3.336212 4.881617 22 1 0 0.556706 3.311095 4.364038 23 1 0 0.232908 3.335001 1.700521 24 1 0 2.657269 3.385051 0.557052 25 6 0 4.923182 3.360797 2.539463 26 8 0 5.631162 3.341389 3.530026 27 6 0 5.518024 3.395739 1.146208 28 1 0 5.065135 2.640440 0.499281 29 1 0 5.329309 4.369575 0.684037 30 1 0 6.592120 3.234692 1.213241 31 26 0 2.269392 1.675957 2.790489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515419 0.000000 3 C 2.565481 1.480256 0.000000 4 C 3.081316 2.621887 1.435348 0.000000 5 C 4.460711 3.752774 2.308261 1.418304 0.000000 6 C 4.847415 3.733160 2.306971 2.303130 1.424214 7 C 3.916307 2.576391 1.431432 2.310505 2.301228 8 H 4.389599 2.900816 2.228038 3.347809 3.347281 9 H 5.907619 4.729292 3.350201 3.343044 2.231999 10 H 5.303171 4.758700 3.352219 2.230954 1.079008 11 H 2.904846 3.001779 2.248295 1.078321 2.227387 12 O 2.384987 1.217001 2.350817 3.697977 4.640169 13 H 1.088080 2.137304 3.468536 4.147230 5.504722 14 H 1.092623 2.164783 2.821209 2.960526 4.342326 15 H 1.093849 2.150874 2.875245 3.111184 4.477301 16 C 5.595844 5.022524 4.090049 3.679684 3.399137 17 C 4.570859 4.241689 3.675974 3.415024 3.708420 18 C 4.262923 3.669272 3.394306 3.706646 4.124279 19 C 5.171559 4.213297 3.662874 4.105091 4.101808 20 C 5.898295 4.993744 4.071863 4.087714 3.667745 21 H 6.780832 5.760819 4.718684 4.723248 4.015117 22 H 5.531522 4.405605 4.019030 4.745968 4.741255 23 H 3.802174 3.367146 3.547802 4.082211 4.778033 24 H 4.441826 4.476424 4.061988 3.589457 4.102014 25 C 6.569846 6.118840 5.023592 4.246033 3.672690 26 O 7.522026 6.917421 5.694716 4.953525 4.070370 27 C 6.683680 6.569466 5.595300 4.571641 4.260307 28 H 5.840748 5.885955 4.984691 3.853974 3.788320 29 H 7.033002 7.017876 6.209564 5.302001 5.163184 30 H 7.545646 7.431220 6.360693 5.226575 4.731199 31 Fe 4.026744 3.152871 2.074216 2.077652 2.089727 6 7 8 9 10 6 C 0.000000 7 C 1.416747 0.000000 8 H 2.239039 1.077675 0.000000 9 H 1.078545 2.229890 2.703811 0.000000 10 H 2.232830 3.341816 4.355702 2.682124 0.000000 11 H 3.344142 3.354695 4.357940 4.349185 2.683337 12 O 4.284191 2.919616 2.778210 5.145934 5.697903 13 H 5.774849 4.706178 4.993353 6.809477 6.374479 14 H 4.933798 4.203035 4.811819 5.995481 5.061765 15 H 5.011617 4.232147 4.801609 6.074566 5.229501 16 C 3.666954 4.073294 4.719036 4.023493 3.556915 17 C 4.106216 4.085359 4.719728 4.747944 4.088500 18 C 4.101716 3.663975 4.010009 4.742278 4.781807 19 C 3.657476 3.353112 3.487017 4.015172 4.758267 20 C 3.356388 3.625346 3.987900 3.494256 4.044154 21 H 3.491712 3.989325 4.248634 3.288931 4.271172 22 H 4.013956 3.489941 3.282711 4.260422 5.492654 23 H 4.754685 4.036397 4.262200 5.490640 5.531099 24 H 4.779014 4.756425 5.480849 5.515166 4.372815 25 C 4.215482 4.995373 5.761894 4.407064 3.374284 26 O 4.403344 5.393629 6.088272 4.297070 3.630132 27 C 5.168964 5.897352 6.780193 5.527552 3.800746 28 H 4.890516 5.509534 6.463959 5.430991 3.391607 29 H 6.005637 6.584241 7.405654 6.394604 4.817230 30 H 5.683345 6.586462 7.498068 5.920071 4.049562 31 Fe 2.090189 2.075941 2.830183 2.842953 2.844886 11 12 13 14 15 11 H 0.000000 12 O 4.197113 0.000000 13 H 3.981142 2.506624 0.000000 14 H 2.559896 3.137802 1.784166 0.000000 15 H 2.773394 3.062119 1.779324 1.761212 0.000000 16 C 4.065844 5.690986 6.399228 4.989987 6.160784 17 C 3.589545 4.943677 5.269444 3.847891 5.256137 18 C 4.099884 4.060073 4.780870 3.768923 5.133842 19 C 4.777722 4.397478 5.726830 4.877080 5.977694 20 C 4.758825 5.390163 6.624148 5.508437 6.544414 21 H 5.484472 6.086968 7.531860 6.466224 7.365616 22 H 5.513001 4.292487 5.962927 5.413308 6.376891 23 H 4.365935 3.613468 4.103754 3.355884 4.796780 24 H 3.432427 5.314023 5.123043 3.534297 5.058017 25 C 4.482107 6.916205 7.465841 5.903332 6.960835 26 O 5.326239 7.645902 8.445019 6.947341 7.869399 27 C 4.444694 7.520050 7.580236 5.863839 6.969872 28 H 3.539843 6.925857 6.757105 5.003823 6.042724 29 H 5.108655 7.922983 7.832417 6.121086 7.420558 30 H 5.082111 8.412632 8.485382 6.755502 7.726149 31 Fe 2.839149 3.823156 4.885252 3.751048 4.546164 16 17 18 19 20 16 C 0.000000 17 C 1.437185 0.000000 18 C 2.309749 1.417504 0.000000 19 C 2.307728 2.302671 1.424584 0.000000 20 C 1.432813 2.311357 2.301494 1.415771 0.000000 21 H 2.229110 3.348772 3.347329 2.237842 1.077550 22 H 3.350878 3.342617 2.232451 1.078613 2.228506 23 H 3.353606 2.229863 1.079034 2.233577 3.342044 24 H 2.250578 1.078616 2.226141 3.343737 3.356168 25 C 1.484345 2.629370 3.758811 3.737117 2.580223 26 O 2.351844 3.702718 4.641852 4.282336 2.917951 27 C 2.570728 3.093413 4.471162 4.854386 3.921490 28 H 2.805097 2.929113 4.312546 4.913083 4.192532 29 H 2.907887 3.174902 4.539071 5.057030 4.260893 30 H 3.469744 4.153610 5.508620 5.775392 4.706449 31 Fe 2.074780 2.077203 2.090425 2.090153 2.076036 21 22 23 24 25 21 H 0.000000 22 H 2.701649 0.000000 23 H 4.355651 2.683233 0.000000 24 H 4.359789 4.348675 2.680961 0.000000 25 C 2.903012 4.732617 4.764783 3.010797 0.000000 26 O 2.774456 5.142626 5.699849 4.205297 1.217715 27 C 4.392282 5.914074 5.314452 2.920811 1.515327 28 H 4.810115 5.975957 5.027505 2.521031 2.168273 29 H 4.815252 6.118867 5.298763 2.850475 2.150622 30 H 4.991818 6.808787 6.378643 3.992022 2.135443 31 Fe 2.830302 2.843067 2.843893 2.838960 3.153459 26 27 28 29 30 26 O 0.000000 27 C 2.387120 0.000000 28 H 3.161825 1.092749 0.000000 29 H 3.041042 1.094336 1.758928 0.000000 30 H 2.510441 1.088169 1.787333 1.778400 0.000000 31 Fe 3.823882 4.026775 3.741128 4.588661 4.858327 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.332211 -0.188386 1.914964 2 6 0 -3.056522 -0.098633 0.427538 3 6 0 -1.910384 0.727492 -0.014094 4 6 0 -0.963692 1.436355 0.799240 5 6 0 -0.026747 2.060747 -0.063231 6 6 0 -0.378202 1.744849 -1.406762 7 6 0 -1.531959 0.923060 -1.380676 8 1 0 -2.045712 0.495127 -2.225846 9 1 0 0.163963 2.052106 -2.287051 10 1 0 0.823730 2.649967 0.242981 11 1 0 -0.958476 1.485539 1.876427 12 8 0 -3.764766 -0.670141 -0.380459 13 1 0 -4.148809 -0.886566 2.087098 14 1 0 -2.444468 -0.515013 2.461820 15 1 0 -3.610446 0.795468 2.303707 16 6 0 1.910668 -0.730450 0.035640 17 6 0 0.958877 -1.384583 0.891038 18 6 0 0.023032 -2.061113 0.068956 19 6 0 0.377446 -1.831864 -1.291660 20 6 0 1.532298 -1.013281 -1.317060 21 1 0 2.047721 -0.642075 -2.187497 22 1 0 -0.163748 -2.193537 -2.151723 23 1 0 -0.830789 -2.625195 0.411179 24 1 0 0.950431 -1.365597 1.969454 25 6 0 3.058122 0.127875 0.422819 26 8 0 3.768685 0.635565 -0.425815 27 6 0 3.331764 0.324255 1.900239 28 1 0 2.428310 0.622395 2.437811 29 1 0 3.674673 -0.615223 2.344496 30 1 0 4.105325 1.079833 2.021962 31 26 0 0.000846 -0.010714 -0.337551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8781489 0.3448371 0.3351361 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.1326942118 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.35D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999151 -0.041195 -0.000575 0.000111 Ang= -4.72 deg. ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1956.30577978 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018098 -0.000095076 0.000003730 2 6 0.000019585 0.000217657 0.000038803 3 6 0.000031666 0.000071377 -0.000098944 4 6 0.000039894 0.000057961 -0.000022840 5 6 0.000133588 -0.000121605 -0.000102399 6 6 -0.000065392 0.000094861 -0.000001753 7 6 0.000093968 0.000017593 0.000135750 8 1 -0.000014996 -0.000021488 -0.000024704 9 1 -0.000019638 -0.000037647 0.000005451 10 1 -0.000010716 0.000086867 0.000035795 11 1 -0.000032876 -0.000039936 -0.000016943 12 8 -0.000024031 -0.000105389 0.000023320 13 1 -0.000004057 0.000008148 0.000000329 14 1 -0.000004503 0.000002984 -0.000014102 15 1 -0.000000799 -0.000001333 -0.000017611 16 6 0.000647592 -0.000510892 -0.000481976 17 6 0.001436481 0.000009967 0.000085324 18 6 -0.000085815 -0.000119899 0.000320112 19 6 -0.000575999 -0.000030463 -0.000137877 20 6 0.001046452 0.000151961 -0.000658210 21 1 0.000091069 -0.000012115 0.000042863 22 1 -0.000011635 0.000015266 -0.000060792 23 1 -0.000036323 0.000033318 0.000128939 24 1 0.000120836 0.000014858 0.000190860 25 6 -0.002259216 0.000553324 0.001625314 26 8 -0.000232913 -0.000116032 -0.001576795 27 6 -0.000258440 -0.000215979 -0.000072860 28 1 0.000408185 -0.000131328 0.000374877 29 1 0.000012524 0.000096594 0.000516656 30 1 0.000016202 0.000010086 -0.000316962 31 26 -0.000442597 0.000116362 0.000076643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259216 RMS 0.000426651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002362600 RMS 0.000221811 Search for a local minimum. Step number 13 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -3.37D-05 DEPred=-3.07D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.4270D+00 4.1597D-01 Trust test= 1.10D+00 RLast= 1.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00137 0.00553 0.00908 0.01063 0.02806 Eigenvalues --- 0.02891 0.03007 0.03130 0.03155 0.03227 Eigenvalues --- 0.03267 0.03374 0.03427 0.03487 0.03506 Eigenvalues --- 0.03567 0.03612 0.03662 0.03773 0.03780 Eigenvalues --- 0.03814 0.03841 0.03903 0.04003 0.04121 Eigenvalues --- 0.04314 0.04442 0.04673 0.04794 0.05361 Eigenvalues --- 0.05543 0.05632 0.06170 0.07207 0.07365 Eigenvalues --- 0.08051 0.08391 0.11060 0.11667 0.11905 Eigenvalues --- 0.12426 0.13125 0.13848 0.13960 0.14898 Eigenvalues --- 0.15373 0.15716 0.16000 0.16001 0.16039 Eigenvalues --- 0.16119 0.16461 0.17753 0.20551 0.23078 Eigenvalues --- 0.24883 0.25006 0.25354 0.28852 0.29301 Eigenvalues --- 0.30258 0.30740 0.31612 0.33635 0.34369 Eigenvalues --- 0.34515 0.34522 0.34731 0.34784 0.34820 Eigenvalues --- 0.34937 0.35006 0.35027 0.35508 0.36040 Eigenvalues --- 0.36130 0.36135 0.36139 0.36166 0.36183 Eigenvalues --- 0.36203 0.36288 0.36879 0.38320 0.62556 Eigenvalues --- 0.96391 1.07032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.74760523D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.75216 1.47042 -1.77032 0.54775 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00528405 RMS(Int)= 0.00003520 Iteration 2 RMS(Cart)= 0.00004524 RMS(Int)= 0.00001182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86373 0.00003 0.00006 0.00001 0.00007 2.86380 R2 2.05617 0.00000 -0.00002 0.00003 0.00001 2.05618 R3 2.06476 0.00000 -0.00004 0.00008 0.00004 2.06480 R4 2.06707 0.00001 0.00001 0.00001 0.00002 2.06709 R5 2.79728 0.00001 0.00001 0.00005 0.00007 2.79734 R6 2.29980 0.00003 -0.00001 0.00002 0.00002 2.29981 R7 2.71242 -0.00002 0.00006 0.00006 0.00011 2.71252 R8 2.70501 0.00003 -0.00011 0.00006 -0.00006 2.70495 R9 3.91970 0.00001 0.00006 -0.00071 -0.00065 3.91905 R10 2.68021 -0.00002 -0.00004 0.00015 0.00011 2.68032 R11 2.03773 0.00001 -0.00005 0.00007 0.00002 2.03775 R12 3.92619 0.00002 0.00010 0.00000 0.00011 3.92631 R13 2.69138 0.00003 -0.00007 0.00017 0.00010 2.69147 R14 2.03903 -0.00001 0.00002 -0.00002 -0.00000 2.03902 R15 3.94901 0.00002 -0.00023 0.00011 -0.00012 3.94889 R16 2.67726 -0.00009 0.00013 -0.00016 -0.00003 2.67723 R17 2.03815 -0.00000 0.00002 -0.00006 -0.00003 2.03812 R18 3.94988 -0.00001 -0.00012 -0.00054 -0.00066 3.94922 R19 2.03651 -0.00001 0.00000 -0.00001 -0.00001 2.03650 R20 3.92296 0.00001 -0.00047 -0.00001 -0.00047 3.92249 R21 2.71589 -0.00081 0.00049 -0.00136 -0.00087 2.71501 R22 2.70762 -0.00059 0.00041 -0.00104 -0.00065 2.70698 R23 2.80501 -0.00236 -0.00069 -0.00324 -0.00393 2.80107 R24 3.92077 -0.00022 -0.00065 -0.00046 -0.00110 3.91967 R25 2.67870 0.00049 -0.00037 0.00063 0.00026 2.67895 R26 2.03829 -0.00017 0.00005 -0.00032 -0.00027 2.03802 R27 3.92534 -0.00009 0.00068 -0.00070 -0.00001 3.92533 R28 2.69207 -0.00020 0.00003 -0.00019 -0.00015 2.69192 R29 2.03908 -0.00003 0.00001 -0.00006 -0.00005 2.03903 R30 3.95033 -0.00019 0.00106 -0.00076 0.00029 3.95062 R31 2.67542 0.00043 -0.00029 0.00069 0.00039 2.67581 R32 2.03828 -0.00003 0.00004 -0.00006 -0.00002 2.03827 R33 3.94982 -0.00006 0.00026 -0.00003 0.00023 3.95005 R34 2.03627 0.00008 -0.00007 0.00022 0.00014 2.03642 R35 3.92314 -0.00008 -0.00121 0.00019 -0.00102 3.92212 R36 2.30115 -0.00142 -0.00013 -0.00063 -0.00077 2.30038 R37 2.86355 -0.00040 0.00194 0.00031 0.00225 2.86581 R38 2.06500 -0.00030 0.00024 -0.00061 -0.00037 2.06463 R39 2.06799 -0.00013 -0.00038 -0.00029 -0.00067 2.06732 R40 2.05634 -0.00001 -0.00004 -0.00001 -0.00005 2.05629 A1 1.90690 -0.00001 0.00003 -0.00013 -0.00010 1.90680 A2 1.94029 0.00002 0.00022 -0.00004 0.00018 1.94047 A3 1.91966 0.00002 -0.00012 0.00022 0.00010 1.91976 A4 1.91641 -0.00001 0.00003 -0.00017 -0.00014 1.91626 A5 1.90712 -0.00001 -0.00010 0.00006 -0.00004 1.90708 A6 1.87305 -0.00001 -0.00006 0.00007 0.00001 1.87306 A7 2.05641 0.00007 0.00004 0.00022 0.00026 2.05667 A8 2.11528 -0.00003 -0.00001 -0.00012 -0.00013 2.11515 A9 2.11134 -0.00004 -0.00006 -0.00013 -0.00018 2.11116 A10 2.23604 0.00002 -0.00019 0.00042 0.00022 2.23625 A11 2.17217 -0.00001 0.00018 -0.00045 -0.00029 2.17188 A12 2.16680 0.00002 0.00009 0.00008 0.00017 2.16697 A13 1.87458 -0.00000 0.00001 0.00005 0.00009 1.87467 A14 1.88446 0.00001 -0.00001 -0.00008 -0.00010 1.88436 A15 2.20404 0.00000 0.00011 -0.00005 0.00008 2.20413 A16 2.19467 -0.00001 -0.00010 0.00013 0.00002 2.19469 A17 2.18474 0.00001 -0.00014 0.00018 0.00004 2.18479 A18 1.88913 -0.00002 0.00003 -0.00003 0.00001 1.88914 A19 2.20003 0.00002 -0.00002 0.00011 0.00009 2.20011 A20 2.19363 -0.00000 -0.00002 -0.00012 -0.00013 2.19350 A21 2.17505 -0.00002 -0.00033 -0.00066 -0.00099 2.17406 A22 1.88836 0.00002 -0.00003 0.00003 0.00001 1.88837 A23 2.19285 -0.00000 -0.00006 0.00008 0.00002 2.19288 A24 2.20141 -0.00002 0.00007 -0.00010 -0.00003 2.20138 A25 2.17198 -0.00000 -0.00023 0.00012 -0.00011 2.17187 A26 1.88822 -0.00000 -0.00000 0.00002 0.00000 1.88822 A27 2.17541 -0.00001 0.00008 -0.00017 -0.00007 2.17533 A28 2.21946 0.00002 -0.00007 0.00014 0.00007 2.21953 A29 2.17421 0.00001 -0.00032 0.00029 -0.00002 2.17419 A30 1.87253 0.00040 -0.00042 0.00091 0.00049 1.87303 A31 2.23940 -0.00026 0.00030 -0.00099 -0.00070 2.23870 A32 2.17067 -0.00014 0.00006 0.00013 0.00020 2.17087 A33 2.16265 0.00004 -0.00188 0.00140 -0.00048 2.16216 A34 1.88523 -0.00011 0.00018 -0.00037 -0.00020 1.88502 A35 2.20465 0.00004 -0.00050 -0.00037 -0.00088 2.20377 A36 2.19330 0.00007 0.00032 0.00074 0.00108 2.19438 A37 2.18475 0.00003 -0.00001 -0.00001 -0.00002 2.18473 A38 1.88900 -0.00005 0.00003 0.00004 0.00009 1.88908 A39 2.19935 0.00014 0.00001 0.00046 0.00046 2.19981 A40 2.19432 -0.00009 -0.00004 -0.00049 -0.00054 2.19378 A41 2.17248 -0.00001 0.00016 0.00017 0.00033 2.17281 A42 1.88927 -0.00017 0.00005 -0.00031 -0.00028 1.88899 A43 2.19295 0.00003 0.00006 0.00000 0.00007 2.19302 A44 2.20043 0.00014 -0.00012 0.00031 0.00021 2.20064 A45 2.17213 0.00002 0.00005 0.00029 0.00034 2.17247 A46 1.88873 -0.00007 0.00015 -0.00027 -0.00010 1.88863 A47 2.17525 0.00005 -0.00006 0.00001 -0.00004 2.17521 A48 2.21912 0.00002 -0.00010 0.00026 0.00014 2.21926 A49 2.17441 0.00002 -0.00064 0.00010 -0.00054 2.17387 A50 2.10643 0.00099 0.00120 0.00262 0.00382 2.11025 A51 2.05879 -0.00032 -0.00159 -0.00025 -0.00184 2.05695 A52 2.11773 -0.00068 0.00039 -0.00237 -0.00198 2.11574 A53 1.94518 -0.00006 -0.00270 0.00009 -0.00262 1.94256 A54 1.91892 -0.00067 0.00100 -0.00254 -0.00154 1.91738 A55 1.90437 0.00050 -0.00077 0.00182 0.00103 1.90540 A56 1.86877 0.00051 0.00002 0.00252 0.00253 1.87130 A57 1.92119 -0.00028 0.00028 -0.00140 -0.00114 1.92005 A58 1.90491 -0.00001 0.00234 -0.00054 0.00180 1.90671 A59 1.17513 -0.00001 0.00003 0.00011 0.00013 1.17526 A60 1.17424 -0.00002 0.00001 0.00020 0.00020 1.17444 A61 2.80406 0.00001 0.00166 -0.00016 0.00150 2.80556 A62 2.17503 0.00013 0.00109 -0.00005 0.00104 2.17606 A63 1.90555 0.00003 -0.00004 -0.00001 -0.00005 1.90550 A64 2.14993 -0.00002 -0.00135 0.00012 -0.00123 2.14870 A65 2.75226 0.00012 -0.00196 0.00039 -0.00156 2.75070 A66 1.17094 -0.00001 -0.00001 0.00016 0.00015 1.17109 A67 1.17977 -0.00001 0.00005 0.00006 0.00011 1.17989 A68 2.17795 0.00004 0.00168 -0.00017 0.00150 2.17945 A69 1.92960 0.00000 0.00176 -0.00044 0.00132 1.93092 A70 2.19159 0.00002 0.00066 -0.00015 0.00051 2.19210 A71 2.79420 -0.00003 -0.00064 0.00006 -0.00061 2.79359 A72 2.78466 -0.00011 0.00126 -0.00034 0.00089 2.78555 A73 1.17053 -0.00001 0.00012 -0.00000 0.00012 1.17065 A74 1.90965 0.00005 0.00088 -0.00009 0.00079 1.91044 A75 2.19453 -0.00014 0.00146 -0.00061 0.00085 2.19538 A76 2.81422 -0.00000 0.00096 -0.00025 0.00071 2.81493 A77 2.75443 0.00003 -0.00039 0.00012 -0.00029 2.75414 A78 2.15361 -0.00006 0.00027 -0.00018 0.00008 2.15370 A79 2.15352 0.00005 -0.00033 -0.00005 -0.00038 2.15314 A80 2.79848 -0.00018 0.00061 -0.00054 0.00005 2.79853 A81 2.75242 0.00000 -0.00099 0.00024 -0.00075 2.75167 A82 2.13055 0.00002 -0.00117 0.00014 -0.00103 2.12952 A83 1.87343 0.00002 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0.72696 D27 1.32344 0.00006 0.00167 -0.00082 0.00083 1.32426 D28 -0.00273 -0.00000 0.00017 -0.00006 0.00010 -0.00262 D29 -3.11547 0.00003 0.00041 0.00115 0.00155 -3.11392 D30 3.13479 0.00001 -0.00016 -0.00010 -0.00026 3.13453 D31 0.02206 0.00004 0.00008 0.00110 0.00118 0.02323 D32 -2.75676 -0.00001 0.00016 -0.00013 0.00004 -2.75672 D33 2.77172 0.00001 0.00007 -0.00010 -0.00002 2.77171 D34 -0.73721 0.00003 -0.00048 -0.00007 -0.00054 -0.73775 D35 0.01779 -0.00021 0.00043 -0.00063 -0.00018 0.01761 D36 0.75396 -0.00002 0.00110 -0.00050 0.00062 0.75458 D37 1.40175 0.00000 0.00475 -0.00111 0.00361 1.40536 D38 -1.39478 0.00012 -0.00439 0.00068 -0.00377 -1.39855 D39 -0.00130 0.00001 -0.00035 0.00052 0.00017 -0.00113 D40 -3.10873 -0.00001 0.00017 -0.00006 0.00011 -3.10862 D41 3.11157 -0.00002 -0.00059 -0.00067 -0.00127 3.11031 D42 0.00414 -0.00004 -0.00007 -0.00125 -0.00132 0.00282 D43 2.76683 0.00003 0.00002 0.00013 0.00015 2.76698 D44 -2.74941 0.00004 -0.00000 0.00020 0.00020 -2.74921 D45 -0.01795 0.00002 -0.00157 0.00030 -0.00127 -0.01923 D46 0.72032 -0.00014 -0.00120 0.00007 -0.00113 0.71919 D47 1.31908 -0.00003 0.00081 -0.00037 0.00045 1.31953 D48 -1.36736 -0.00002 -0.00426 0.00090 -0.00334 -1.37070 D49 -0.76314 0.00014 -0.00238 0.00063 -0.00175 -0.76489 D50 0.00484 -0.00001 0.00040 -0.00078 -0.00038 0.00446 D51 -3.12224 -0.00002 0.00048 -0.00056 -0.00008 -3.12231 D52 3.11206 0.00001 -0.00013 -0.00020 -0.00032 3.11174 D53 -0.01501 -0.00000 -0.00004 0.00002 -0.00002 -0.01503 D54 -2.76564 -0.00000 -0.00007 0.00014 0.00007 -2.76557 D55 2.74864 0.00000 -0.00007 0.00011 0.00004 2.74868 D56 0.69616 -0.00004 -0.00213 0.00023 -0.00189 0.69426 D57 1.22769 -0.00007 -0.00501 0.00069 -0.00434 1.22334 D58 -1.27731 0.00003 0.00047 0.00044 0.00090 -1.27641 D59 -0.74168 -0.00003 -0.00149 0.00035 -0.00113 -0.74281 D60 -0.02674 0.00013 -0.00186 0.00053 -0.00132 -0.02806 D61 -2.73984 0.00002 -0.00014 0.00025 0.00010 -2.73974 D62 2.78794 0.00003 -0.00012 0.00022 0.00010 2.78804 D63 1.29911 -0.00009 -0.00364 0.00052 -0.00308 1.29604 D64 -1.18523 -0.00009 0.00506 -0.00105 0.00402 -1.18121 D65 -0.66583 0.00004 0.00077 0.00006 0.00082 -0.66501 D66 0.04503 -0.00001 -0.00027 0.00019 -0.00008 0.04495 D67 0.76021 0.00012 -0.00082 0.00049 -0.00033 0.75987 D68 0.00666 -0.00002 -0.00017 0.00023 0.00007 0.00673 D69 -3.13181 -0.00004 0.00027 -0.00004 0.00023 -3.13158 D70 3.11264 0.00011 -0.00222 0.00195 -0.00026 3.11237 D71 -0.02584 0.00009 -0.00178 0.00168 -0.00010 -0.02594 D72 -0.00686 0.00001 -0.00003 -0.00019 -0.00022 -0.00708 D73 3.12084 0.00003 -0.00021 -0.00022 -0.00043 3.12041 D74 -3.11459 -0.00011 0.00191 -0.00179 0.00012 -3.11447 D75 0.01311 -0.00009 0.00173 -0.00182 -0.00009 0.01302 D76 -3.11874 -0.00006 0.01284 -0.00180 0.01105 -3.10769 D77 0.04605 -0.00005 0.01308 -0.00195 0.01114 0.05719 D78 -0.01836 0.00010 0.01046 0.00020 0.01066 -0.00770 D79 -3.13675 0.00010 0.01071 0.00005 0.01076 -3.12600 D80 -1.54614 0.00000 0.01213 -0.00129 0.01083 -1.53531 D81 1.61865 0.00001 0.01237 -0.00144 0.01092 1.62958 D82 -1.34848 -0.00009 -0.00137 0.00026 -0.00114 -1.34962 D83 -0.73660 0.00001 0.00049 0.00038 0.00088 -0.73572 D84 -0.00954 0.00002 0.00065 0.00040 0.00106 -0.00848 D85 0.72412 0.00005 0.00126 0.00046 0.00173 0.72585 D86 1.32924 0.00012 0.00344 0.00016 0.00356 1.33280 D87 -2.80535 0.00003 -0.00017 0.00063 0.00047 -2.80488 D88 2.72131 0.00004 -0.00001 0.00056 0.00056 2.72186 D89 -0.00397 0.00002 0.00029 -0.00018 0.00010 -0.00387 D90 -3.11234 -0.00002 0.00039 -0.00050 -0.00011 -3.11245 D91 3.13453 0.00004 -0.00014 0.00008 -0.00006 3.13447 D92 0.02616 0.00001 -0.00004 -0.00023 -0.00028 0.02589 D93 -0.74009 0.00000 -0.00237 -0.00046 -0.00284 -0.74293 D94 0.01432 -0.00003 -0.00151 -0.00062 -0.00213 0.01219 D95 0.75038 -0.00001 -0.00070 -0.00073 -0.00142 0.74896 D96 1.39799 -0.00003 0.00324 -0.00129 0.00197 1.39997 D97 -1.39675 -0.00001 -0.00627 0.00039 -0.00589 -1.40264 D98 -2.75558 0.00000 -0.00045 -0.00075 -0.00121 -2.75679 D99 2.77355 -0.00015 -0.00047 -0.00092 -0.00139 2.77216 D100 -0.00030 -0.00001 -0.00032 0.00006 -0.00024 -0.00054 D101 -3.10830 -0.00002 -0.00011 -0.00016 -0.00027 -3.10857 D102 3.10819 0.00003 -0.00041 0.00040 -0.00000 3.10818 D103 0.00019 0.00002 -0.00021 0.00018 -0.00003 0.00016 D104 -0.01941 0.00002 -0.00187 0.00065 -0.00122 -0.02063 D105 0.71570 0.00002 -0.00208 0.00079 -0.00129 0.71441 D106 1.30411 0.00006 -0.00227 0.00107 -0.00122 1.30290 D107 -1.35855 -0.00000 -0.00203 0.00022 -0.00179 -1.36034 D108 -0.76231 0.00000 -0.00202 0.00061 -0.00140 -0.76371 D109 2.76637 0.00003 -0.00005 0.00049 0.00044 2.76681 D110 -2.74929 -0.00010 0.00025 0.00023 0.00048 -2.74881 D111 0.00447 0.00000 0.00021 0.00008 0.00028 0.00475 D112 -3.12278 -0.00002 0.00040 0.00011 0.00050 -3.12227 D113 3.11229 0.00001 0.00001 0.00029 0.00031 3.11260 D114 -0.01496 -0.00001 0.00020 0.00033 0.00053 -0.01443 D115 0.69903 -0.00003 -0.00136 0.00001 -0.00136 0.69767 D116 1.22539 -0.00004 -0.00504 0.00070 -0.00429 1.22110 D117 -1.26597 0.00000 0.00324 -0.00091 0.00232 -1.26366 D118 -0.73650 -0.00001 0.00004 -0.00039 -0.00036 -0.73685 D119 -0.02248 -0.00004 -0.00062 -0.00025 -0.00086 -0.02335 D120 -2.76487 -0.00005 0.00017 -0.00025 -0.00008 -2.76496 D121 2.74842 0.00017 0.00002 0.00006 0.00007 2.74849 D122 1.30849 -0.00003 -0.00115 0.00042 -0.00071 1.30778 D123 -1.18692 -0.00006 0.00443 -0.00062 0.00387 -1.18305 D124 -0.66353 -0.00001 0.00148 -0.00010 0.00136 -0.66217 D125 0.04765 0.00003 0.00071 0.00006 0.00075 0.04840 D126 0.76493 -0.00001 0.00063 -0.00001 0.00061 0.76554 D127 -2.74091 0.00021 -0.00031 0.00064 0.00033 -2.74059 D128 2.78746 0.00002 -0.00000 0.00031 0.00029 2.78776 D129 -0.87890 -0.00013 -0.02089 -0.00185 -0.02274 -0.90164 D130 1.19044 0.00003 -0.02192 -0.00030 -0.02222 1.16822 D131 -3.00415 -0.00009 -0.01893 -0.00138 -0.02031 -3.02446 D132 2.28605 -0.00015 -0.02066 -0.00207 -0.02272 2.26332 D133 -1.92779 0.00001 -0.02169 -0.00052 -0.02221 -1.95000 D134 0.16080 -0.00010 -0.01870 -0.00160 -0.02030 0.14050 Item Value Threshold Converged? Maximum Force 0.002363 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.050175 0.001800 NO RMS Displacement 0.005287 0.001200 NO Predicted change in Energy=-1.782067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091745 -0.067550 0.031313 2 6 0 -0.084885 -0.011747 1.545725 3 6 0 1.226541 -0.028140 2.232132 4 6 0 2.535304 -0.037393 1.642692 5 6 0 3.488309 -0.020515 2.693050 6 6 0 2.785968 0.002727 3.931885 7 6 0 1.396954 0.001845 3.653034 8 1 0 0.589658 0.032916 4.366251 9 1 0 3.238189 0.048137 4.909973 10 1 0 4.560840 0.001903 2.577176 11 1 0 2.760216 -0.050313 0.588155 12 8 0 -1.123072 0.022203 2.179859 13 1 0 -1.114798 0.028367 -0.326591 14 1 0 0.525636 0.726357 -0.395796 15 1 0 0.322064 -1.020962 -0.309705 16 6 0 3.447115 3.378691 2.665572 17 6 0 2.465262 3.378422 1.616699 18 6 0 1.181598 3.365628 2.218153 19 6 0 1.352038 3.352673 3.632365 20 6 0 2.740265 3.356668 3.911304 21 1 0 3.209301 3.332894 4.881211 22 1 0 0.557739 3.312319 4.360958 23 1 0 0.236896 3.336859 1.697603 24 1 0 2.664069 3.383649 0.556721 25 6 0 4.923926 3.355830 2.540622 26 8 0 5.634607 3.323743 3.528418 27 6 0 5.517874 3.404921 1.146117 28 1 0 5.077171 2.642080 0.499951 29 1 0 5.310687 4.376491 0.687946 30 1 0 6.594534 3.261243 1.211019 31 26 0 2.270580 1.674942 2.789304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515456 0.000000 3 C 2.565744 1.480291 0.000000 4 C 3.082019 2.622108 1.435404 0.000000 5 C 4.461373 3.752885 2.308267 1.418364 0.000000 6 C 4.847746 3.733064 2.306930 2.303225 1.424266 7 C 3.916364 2.576195 1.431398 2.310596 2.301268 8 H 4.389316 2.900408 2.227962 3.347873 3.347333 9 H 5.907891 4.729119 3.350131 3.343125 2.232044 10 H 5.304036 4.758869 3.352239 2.231054 1.079005 11 H 2.905866 3.002171 2.248402 1.078333 2.227463 12 O 2.384941 1.217009 2.350734 3.698083 4.640046 13 H 1.088086 2.137264 3.468736 4.147968 5.505380 14 H 1.092643 2.164957 2.822506 2.962686 4.344677 15 H 1.093858 2.150987 2.874841 3.110899 4.476889 16 C 5.598162 5.022364 4.089659 3.680667 3.399566 17 C 4.574544 4.242821 3.676663 3.416632 3.709168 18 C 4.265019 3.669168 3.394094 3.707321 4.124610 19 C 5.172041 4.211666 3.661461 4.105053 4.101751 20 C 5.899143 4.992360 4.070369 4.087574 3.667299 21 H 6.780962 5.758797 4.716514 4.722405 4.013882 22 H 5.530929 4.403171 4.017196 4.745556 4.741090 23 H 3.804540 3.367457 3.548005 4.083047 4.778552 24 H 4.447622 4.479240 4.063717 3.591580 4.102634 25 C 6.570625 6.117072 5.021660 4.245675 3.672048 26 O 7.518093 6.911523 5.687400 4.945592 4.060603 27 C 6.690940 6.574513 5.601864 4.581686 4.271505 28 H 5.854862 5.897734 4.995786 3.866074 3.797839 29 H 7.026161 7.007468 6.202059 5.300629 5.164800 30 H 7.561673 7.445745 6.377935 5.248304 4.755521 31 Fe 4.027825 3.152717 2.073872 2.077712 2.089665 6 7 8 9 10 6 C 0.000000 7 C 1.416728 0.000000 8 H 2.239054 1.077670 0.000000 9 H 1.078528 2.229840 2.703809 0.000000 10 H 2.232803 3.341803 4.355691 2.682067 0.000000 11 H 3.344250 3.354801 4.358011 4.349283 2.683501 12 O 4.283757 2.919108 2.777385 5.145366 5.697818 13 H 5.775054 4.706062 4.992791 6.809588 6.375377 14 H 4.935743 4.204419 4.812697 5.997425 5.064214 15 H 5.010973 4.231409 4.800712 6.073862 5.229489 16 C 3.665760 4.072018 4.717158 4.021638 3.556809 17 C 4.105881 4.085244 4.719146 4.746985 4.088380 18 C 4.101218 3.663373 4.008951 4.741435 4.781508 19 C 3.656229 3.351193 3.484336 4.013702 4.757887 20 C 3.354316 3.622987 3.984899 3.491654 4.043370 21 H 3.488617 3.986090 4.244711 3.285010 4.269747 22 H 4.012793 3.487790 3.279563 4.259239 5.492318 23 H 4.754600 4.036306 4.261709 5.490243 5.531010 24 H 4.778831 4.757030 5.481160 5.514169 4.372206 25 C 4.213049 4.992615 5.758520 4.404130 3.373721 26 O 4.393937 5.385930 6.081367 4.287320 3.618350 27 C 5.176751 5.903182 6.784321 5.534581 3.813709 28 H 4.898364 5.518766 6.472542 5.436791 3.398823 29 H 6.002263 6.576214 7.394910 6.391824 4.823741 30 H 5.703176 6.603177 7.512398 5.938970 4.077449 31 Fe 2.089837 2.075694 2.829931 2.842533 2.844178 11 12 13 14 15 11 H 0.000000 12 O 4.197465 0.000000 13 H 3.982297 2.506472 0.000000 14 H 2.562172 3.138164 1.784097 0.000000 15 H 2.773607 3.061787 1.779312 1.761243 0.000000 16 C 4.067623 5.691093 6.402246 4.994185 6.162398 17 C 3.591814 4.945452 5.274094 3.853016 5.259174 18 C 4.100925 4.060968 4.783980 3.772103 5.135274 19 C 4.778126 4.396360 5.727968 4.879196 5.977411 20 C 4.759332 5.389057 6.625621 5.511282 6.544331 21 H 5.484350 6.085018 7.532525 6.468608 7.364632 22 H 5.512916 4.290360 5.962788 5.414327 6.375576 23 H 4.367030 3.615112 4.107378 3.358632 4.798661 24 H 3.435452 5.317550 5.130106 3.541382 5.063228 25 C 4.482809 6.914435 7.467202 5.906067 6.961164 26 O 5.318977 7.641009 8.442456 6.946039 7.863254 27 C 4.455855 7.524200 7.586984 5.871511 6.978847 28 H 3.553173 6.937497 6.771642 5.018847 6.056770 29 H 5.109936 7.910682 7.824469 6.115119 7.417153 30 H 5.104542 8.425644 8.499972 6.770452 7.745564 31 Fe 2.839244 3.823591 4.886798 3.753599 4.546259 16 17 18 19 20 16 C 0.000000 17 C 1.436722 0.000000 18 C 2.309312 1.417640 0.000000 19 C 2.307534 2.302789 1.424504 0.000000 20 C 1.432470 2.311128 2.301366 1.415979 0.000000 21 H 2.228836 3.348538 3.347317 2.238176 1.077627 22 H 3.350706 3.342749 2.232410 1.078605 2.228806 23 H 3.353240 2.230221 1.079009 2.233180 3.341814 24 H 2.249541 1.078473 2.226747 3.343945 3.355557 25 C 1.482264 2.626628 3.756208 3.735009 2.578206 26 O 2.352158 3.701677 4.641966 4.283928 2.919744 27 C 2.568556 3.088785 4.467001 4.851634 3.919656 28 H 2.808842 2.934518 4.318707 4.918696 4.196320 29 H 2.894739 3.155181 4.518048 5.038721 4.247017 30 H 3.469260 4.150807 5.506822 5.775382 4.707020 31 Fe 2.074199 2.077197 2.090578 2.090276 2.075498 21 22 23 24 25 21 H 0.000000 22 H 2.702197 0.000000 23 H 4.355521 2.682723 0.000000 24 H 4.359021 4.349015 2.682344 0.000000 25 C 2.901521 4.730656 4.762277 3.007256 0.000000 26 O 2.777093 5.144691 5.699767 4.202222 1.217308 27 C 4.391541 5.911575 5.310132 2.914111 1.516519 28 H 4.812651 5.981794 5.034416 2.525116 2.167317 29 H 4.805039 6.100328 5.276703 2.829760 2.150289 30 H 4.993520 6.809377 6.376679 3.986432 2.137223 31 Fe 2.829501 2.843400 2.844231 2.838828 3.150789 26 27 28 29 30 26 O 0.000000 27 C 2.386540 0.000000 28 H 3.153888 1.092555 0.000000 29 H 3.046553 1.093981 1.760128 0.000000 30 H 2.509123 1.088141 1.786441 1.779226 0.000000 31 Fe 3.818575 4.029617 3.748793 4.577808 4.868666 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.333730 -0.256173 1.907248 2 6 0 -3.056107 -0.115364 0.424107 3 6 0 -1.910359 0.726561 0.012178 4 6 0 -0.964530 1.407572 0.850042 5 6 0 -0.027883 2.062366 0.009988 6 6 0 -0.378815 1.793091 -1.343849 7 6 0 -1.532019 0.970151 -1.346654 8 1 0 -2.045357 0.571529 -2.206279 9 1 0 0.163312 2.131119 -2.212789 10 1 0 0.822782 2.640247 0.336597 11 1 0 -0.959457 1.419069 1.928302 12 8 0 -3.764562 -0.657181 -0.403925 13 1 0 -4.151101 -0.959223 2.054073 14 1 0 -2.447048 -0.602345 2.443744 15 1 0 -3.611747 0.713859 2.329468 16 6 0 1.911123 -0.729998 0.008188 17 6 0 0.961344 -1.414537 0.840953 18 6 0 0.024630 -2.061887 -0.003563 19 6 0 0.376970 -1.784151 -1.355573 20 6 0 1.531370 -0.964181 -1.353031 21 1 0 2.045399 -0.561284 -2.210193 22 1 0 -0.165088 -2.115416 -2.227253 23 1 0 -0.828444 -2.638504 0.318988 24 1 0 0.955273 -1.433308 1.919246 25 6 0 3.056679 0.113589 0.424324 26 8 0 3.761561 0.662853 -0.402288 27 6 0 3.338517 0.243619 1.908740 28 1 0 2.441019 0.535808 2.459012 29 1 0 3.665494 -0.719866 2.310707 30 1 0 4.124526 0.980747 2.060007 31 26 0 0.001204 0.001855 -0.336635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8784005 0.3449040 0.3351549 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.2864900509 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.35D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999834 -0.018202 -0.000193 -0.000078 Ang= -2.09 deg. ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1956.30580029 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005313 0.000035161 -0.000000994 2 6 0.000008968 -0.000181432 0.000031910 3 6 0.000015769 0.000085932 -0.000177897 4 6 0.000047774 0.000113243 0.000012174 5 6 0.000111529 -0.000055129 -0.000133583 6 6 -0.000029015 0.000047902 -0.000043983 7 6 0.000108691 0.000009186 0.000125901 8 1 -0.000013281 -0.000007449 -0.000019758 9 1 -0.000004623 -0.000047710 0.000010742 10 1 -0.000011907 0.000036638 0.000035752 11 1 -0.000041192 -0.000034702 -0.000012400 12 8 -0.000020739 0.000041681 0.000017619 13 1 -0.000002830 0.000009112 0.000001275 14 1 0.000003896 -0.000010726 -0.000018072 15 1 0.000004215 0.000007745 0.000019444 16 6 0.000153370 -0.000494628 -0.000081873 17 6 0.001183632 0.000084191 0.000032583 18 6 -0.000072390 -0.000120827 0.000238102 19 6 -0.000358251 -0.000019868 -0.000130448 20 6 0.000770544 0.000098843 -0.000379750 21 1 0.000053285 0.000018445 0.000007948 22 1 -0.000003927 -0.000002520 -0.000058094 23 1 -0.000025144 0.000014620 0.000074955 24 1 0.000034535 0.000030991 0.000090225 25 6 -0.000812984 0.000485561 0.000146398 26 8 -0.000289776 -0.000043284 -0.000675018 27 6 -0.000472742 -0.000264037 0.000567597 28 1 0.000304389 -0.000093026 0.000087302 29 1 0.000048770 0.000114004 0.000180895 30 1 -0.000019823 0.000031973 -0.000210944 31 26 -0.000665431 0.000110109 0.000261992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183632 RMS 0.000246420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001256079 RMS 0.000126902 Search for a local minimum. Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -2.05D-05 DEPred=-1.78D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 1.4270D+00 1.8807D-01 Trust test= 1.15D+00 RLast= 6.27D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00138 0.00553 0.00978 0.01073 0.02778 Eigenvalues --- 0.02831 0.03005 0.03129 0.03156 0.03219 Eigenvalues --- 0.03257 0.03371 0.03409 0.03462 0.03500 Eigenvalues --- 0.03564 0.03614 0.03664 0.03767 0.03779 Eigenvalues --- 0.03815 0.03841 0.03897 0.04004 0.04102 Eigenvalues --- 0.04307 0.04417 0.04696 0.04810 0.05362 Eigenvalues --- 0.05532 0.05633 0.06108 0.07209 0.07364 Eigenvalues --- 0.08028 0.08335 0.11054 0.11655 0.12068 Eigenvalues --- 0.12706 0.13096 0.13832 0.13908 0.14825 Eigenvalues --- 0.15687 0.15748 0.16000 0.16003 0.16066 Eigenvalues --- 0.16152 0.16562 0.17224 0.20799 0.22999 Eigenvalues --- 0.24983 0.25029 0.26555 0.28831 0.29107 Eigenvalues --- 0.30213 0.30670 0.30749 0.33924 0.34370 Eigenvalues --- 0.34469 0.34522 0.34709 0.34772 0.34810 Eigenvalues --- 0.34829 0.34965 0.35027 0.35445 0.35584 Eigenvalues --- 0.36130 0.36136 0.36139 0.36167 0.36184 Eigenvalues --- 0.36203 0.36286 0.36368 0.37437 0.56767 Eigenvalues --- 0.96390 0.97838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.58927345D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.30822 0.03656 -0.19422 -0.75491 0.60435 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00350587 RMS(Int)= 0.00001731 Iteration 2 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000898 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86380 -0.00000 0.00009 -0.00011 -0.00002 2.86378 R2 2.05618 0.00000 0.00000 0.00001 0.00001 2.05620 R3 2.06480 0.00000 0.00003 -0.00001 0.00002 2.06481 R4 2.06709 -0.00001 0.00002 -0.00003 -0.00002 2.06708 R5 2.79734 -0.00002 0.00005 -0.00007 -0.00002 2.79732 R6 2.29981 0.00003 0.00001 0.00003 0.00003 2.29985 R7 2.71252 -0.00003 0.00011 -0.00013 -0.00002 2.71250 R8 2.70495 0.00006 -0.00005 0.00015 0.00011 2.70506 R9 3.91905 0.00004 -0.00055 0.00054 -0.00001 3.91904 R10 2.68032 -0.00003 0.00009 -0.00003 0.00006 2.68038 R11 2.03775 0.00000 -0.00001 0.00004 0.00003 2.03778 R12 3.92631 0.00001 -0.00017 0.00012 -0.00006 3.92625 R13 2.69147 0.00002 0.00010 0.00002 0.00012 2.69160 R14 2.03902 -0.00001 0.00000 -0.00004 -0.00004 2.03898 R15 3.94889 0.00002 -0.00024 0.00034 0.00011 3.94900 R16 2.67723 -0.00005 -0.00003 -0.00009 -0.00012 2.67710 R17 2.03812 0.00001 -0.00001 0.00001 -0.00000 2.03812 R18 3.94922 -0.00001 -0.00031 -0.00009 -0.00040 3.94882 R19 2.03650 -0.00000 -0.00001 -0.00000 -0.00001 2.03649 R20 3.92249 0.00001 -0.00021 -0.00021 -0.00043 3.92206 R21 2.71501 -0.00058 -0.00088 -0.00082 -0.00170 2.71331 R22 2.70698 -0.00038 -0.00070 -0.00050 -0.00119 2.70578 R23 2.80107 -0.00126 -0.00358 0.00041 -0.00317 2.79790 R24 3.91967 -0.00006 -0.00120 0.00081 -0.00040 3.91927 R25 2.67895 0.00038 0.00031 0.00052 0.00083 2.67978 R26 2.03802 -0.00008 -0.00028 0.00003 -0.00024 2.03777 R27 3.92533 -0.00001 -0.00019 0.00043 0.00024 3.92557 R28 2.69192 -0.00013 -0.00018 -0.00006 -0.00024 2.69168 R29 2.03903 -0.00001 -0.00004 -0.00002 -0.00005 2.03898 R30 3.95062 -0.00018 0.00022 -0.00113 -0.00090 3.94972 R31 2.67581 0.00031 0.00039 0.00037 0.00076 2.67657 R32 2.03827 -0.00004 0.00000 -0.00009 -0.00009 2.03818 R33 3.95005 -0.00010 0.00035 -0.00080 -0.00046 3.94959 R34 2.03642 0.00003 0.00010 0.00001 0.00011 2.03652 R35 3.92212 -0.00002 -0.00064 0.00044 -0.00020 3.92192 R36 2.30038 -0.00072 -0.00058 0.00003 -0.00055 2.29983 R37 2.86581 -0.00064 0.00186 -0.00180 0.00006 2.86586 R38 2.06463 -0.00011 -0.00043 0.00008 -0.00035 2.06428 R39 2.06732 0.00002 -0.00056 0.00033 -0.00023 2.06709 R40 2.05629 -0.00004 -0.00001 -0.00006 -0.00007 2.05622 A1 1.90680 -0.00000 -0.00010 0.00008 -0.00002 1.90678 A2 1.94047 0.00003 0.00034 -0.00014 0.00020 1.94067 A3 1.91976 -0.00003 -0.00004 -0.00011 -0.00016 1.91960 A4 1.91626 -0.00001 -0.00014 0.00012 -0.00002 1.91624 A5 1.90708 0.00001 -0.00008 0.00016 0.00007 1.90715 A6 1.87306 -0.00001 0.00001 -0.00010 -0.00008 1.87298 A7 2.05667 -0.00000 0.00030 -0.00026 0.00004 2.05671 A8 2.11515 0.00001 -0.00012 0.00014 0.00001 2.11517 A9 2.11116 -0.00000 -0.00018 0.00013 -0.00005 2.11110 A10 2.23625 0.00001 0.00020 0.00001 0.00022 2.23647 A11 2.17188 0.00001 -0.00027 0.00003 -0.00023 2.17165 A12 2.16697 0.00003 0.00026 0.00042 0.00068 2.16765 A13 1.87467 -0.00002 0.00008 -0.00003 0.00003 1.87470 A14 1.88436 0.00002 -0.00009 0.00008 0.00000 1.88436 A15 2.20413 -0.00001 0.00007 -0.00018 -0.00012 2.20401 A16 2.19469 -0.00001 0.00002 0.00010 0.00012 2.19481 A17 2.18479 0.00001 -0.00013 0.00045 0.00031 2.18510 A18 1.88914 -0.00002 -0.00000 -0.00007 -0.00007 1.88907 A19 2.20011 0.00002 0.00007 0.00015 0.00022 2.20034 A20 2.19350 -0.00001 -0.00010 -0.00008 -0.00019 2.19331 A21 2.17406 -0.00001 -0.00090 0.00025 -0.00065 2.17341 A22 1.88837 0.00002 0.00003 0.00006 0.00007 1.88845 A23 2.19288 -0.00000 0.00004 -0.00006 -0.00002 2.19286 A24 2.20138 -0.00002 -0.00007 0.00001 -0.00005 2.20133 A25 2.17187 0.00001 0.00006 0.00015 0.00022 2.17209 A26 1.88822 -0.00001 -0.00001 -0.00004 -0.00004 1.88818 A27 2.17533 -0.00001 -0.00005 -0.00006 -0.00012 2.17521 A28 2.21953 0.00002 0.00006 0.00011 0.00017 2.21970 A29 2.17419 0.00001 0.00010 -0.00000 0.00010 2.17429 A30 1.87303 0.00029 0.00047 0.00063 0.00110 1.87412 A31 2.23870 -0.00019 -0.00066 -0.00038 -0.00103 2.23767 A32 2.17087 -0.00010 0.00019 -0.00020 -0.00001 2.17086 A33 2.16216 0.00008 -0.00021 0.00151 0.00129 2.16345 A34 1.88502 -0.00008 -0.00021 -0.00026 -0.00047 1.88456 A35 2.20377 0.00003 -0.00076 0.00038 -0.00037 2.20340 A36 2.19438 0.00004 0.00097 -0.00012 0.00084 2.19522 A37 2.18473 0.00004 0.00004 0.00037 0.00040 2.18513 A38 1.88908 -0.00004 0.00011 -0.00004 0.00006 1.88914 A39 2.19981 0.00010 0.00044 0.00005 0.00049 2.20029 A40 2.19378 -0.00005 -0.00054 0.00000 -0.00053 2.19325 A41 2.17281 -0.00002 0.00033 -0.00020 0.00014 2.17295 A42 1.88899 -0.00011 -0.00033 -0.00007 -0.00038 1.88861 A43 2.19302 0.00002 0.00008 -0.00005 0.00002 2.19304 A44 2.20064 0.00009 0.00025 0.00013 0.00037 2.20101 A45 2.17247 -0.00001 0.00023 -0.00009 0.00014 2.17261 A46 1.88863 -0.00006 -0.00003 -0.00026 -0.00030 1.88832 A47 2.17521 0.00003 -0.00006 -0.00002 -0.00008 2.17512 A48 2.21926 0.00003 0.00008 0.00029 0.00039 2.21965 A49 2.17387 0.00004 -0.00040 0.00051 0.00012 2.17399 A50 2.11025 0.00019 0.00374 -0.00175 0.00199 2.11224 A51 2.05695 -0.00002 -0.00172 0.00094 -0.00078 2.05617 A52 2.11574 -0.00017 -0.00203 0.00082 -0.00121 2.11453 A53 1.94256 0.00014 -0.00203 0.00186 -0.00017 1.94239 A54 1.91738 -0.00027 -0.00197 0.00062 -0.00136 1.91602 A55 1.90540 0.00026 0.00100 0.00015 0.00116 1.90656 A56 1.87130 0.00019 0.00269 -0.00055 0.00213 1.87343 A57 1.92005 -0.00024 -0.00079 -0.00102 -0.00180 1.91825 A58 1.90671 -0.00008 0.00115 -0.00112 0.00004 1.90675 A59 1.17526 -0.00001 0.00014 -0.00015 -0.00001 1.17526 A60 1.17444 -0.00001 0.00012 -0.00008 0.00005 1.17448 A61 2.80556 0.00000 0.00075 0.00001 0.00076 2.80632 A62 2.17606 0.00010 0.00054 0.00026 0.00081 2.17687 A63 1.90550 0.00002 0.00001 0.00010 0.00011 1.90561 A64 2.14870 -0.00001 -0.00066 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0.00034 -2.74888 D45 -0.01923 0.00002 -0.00059 0.00012 -0.00046 -0.01969 D46 0.71919 -0.00011 -0.00059 -0.00014 -0.00073 0.71846 D47 1.31953 -0.00002 0.00003 -0.00003 -0.00002 1.31951 D48 -1.37070 -0.00000 -0.00155 0.00043 -0.00112 -1.37182 D49 -0.76489 0.00011 -0.00077 0.00039 -0.00038 -0.76527 D50 0.00446 0.00001 -0.00018 0.00022 0.00003 0.00450 D51 -3.12231 -0.00002 -0.00007 -0.00016 -0.00023 -3.12254 D52 3.11174 0.00003 -0.00012 0.00052 0.00040 3.11214 D53 -0.01503 0.00000 -0.00001 0.00014 0.00013 -0.01490 D54 -2.76557 -0.00001 0.00010 -0.00012 -0.00002 -2.76559 D55 2.74868 0.00000 0.00004 -0.00003 0.00001 2.74869 D56 0.69426 -0.00002 -0.00089 -0.00007 -0.00096 0.69330 D57 1.22334 -0.00004 -0.00224 0.00026 -0.00195 1.22139 D58 -1.27641 0.00001 0.00068 -0.00027 0.00042 -1.27599 D59 -0.74281 -0.00002 -0.00053 0.00003 -0.00051 -0.74331 D60 -0.02806 0.00009 -0.00057 0.00019 -0.00038 -0.02844 D61 -2.73974 0.00002 0.00010 0.00009 0.00019 -2.73954 D62 2.78804 0.00003 0.00007 0.00015 0.00022 2.78826 D63 1.29604 -0.00005 -0.00143 0.00000 -0.00146 1.29458 D64 -1.18121 -0.00008 0.00206 -0.00056 0.00151 -1.17970 D65 -0.66501 0.00001 0.00054 -0.00020 0.00035 -0.66466 D66 0.04495 -0.00001 0.00000 0.00003 0.00003 0.04498 D67 0.75987 0.00009 -0.00009 0.00024 0.00015 0.76002 D68 0.00673 -0.00002 -0.00012 -0.00010 -0.00022 0.00652 D69 -3.13158 -0.00004 -0.00007 -0.00028 -0.00035 -3.13193 D70 3.11237 0.00011 0.00009 0.00149 0.00157 3.11394 D71 -0.02594 0.00008 0.00013 0.00131 0.00144 -0.02450 D72 -0.00708 0.00001 0.00008 -0.00003 0.00004 -0.00703 D73 3.12041 0.00004 -0.00026 0.00044 0.00018 3.12058 D74 -3.11447 -0.00011 -0.00010 -0.00153 -0.00163 -3.11610 D75 0.01302 -0.00008 -0.00044 -0.00106 -0.00150 0.01152 D76 -3.10769 -0.00009 0.00537 -0.00144 0.00393 -3.10377 D77 0.05719 -0.00010 0.00552 -0.00127 0.00424 0.06143 D78 -0.00770 0.00006 0.00561 0.00041 0.00601 -0.00169 D79 -3.12600 0.00005 0.00575 0.00058 0.00633 -3.11967 D80 -1.53531 -0.00002 0.00533 -0.00045 0.00489 -1.53042 D81 1.62958 -0.00003 0.00548 -0.00028 0.00521 1.63478 D82 -1.34962 -0.00005 -0.00040 0.00005 -0.00034 -1.34995 D83 -0.73572 -0.00000 0.00067 -0.00021 0.00045 -0.73527 D84 -0.00848 0.00000 0.00079 -0.00025 0.00053 -0.00795 D85 0.72585 0.00002 0.00111 -0.00024 0.00088 0.72673 D86 1.33280 0.00007 0.00196 -0.00013 0.00185 1.33464 D87 -2.80488 0.00003 0.00041 0.00015 0.00056 -2.80433 D88 2.72186 0.00003 0.00051 -0.00008 0.00043 2.72230 D89 -0.00387 0.00002 0.00011 0.00019 0.00031 -0.00356 D90 -3.11245 -0.00001 -0.00012 -0.00017 -0.00028 -3.11273 D91 3.13447 0.00004 0.00006 0.00037 0.00044 3.13491 D92 0.02589 0.00001 -0.00017 0.00001 -0.00016 0.02573 D93 -0.74293 0.00003 -0.00192 0.00057 -0.00134 -0.74427 D94 0.01219 -0.00001 -0.00152 0.00031 -0.00120 0.01098 D95 0.74896 0.00000 -0.00112 0.00025 -0.00087 0.74809 D96 1.39997 -0.00003 0.00061 -0.00017 0.00042 1.40038 D97 -1.40264 0.00002 -0.00345 0.00073 -0.00273 -1.40537 D98 -2.75679 0.00002 -0.00106 0.00030 -0.00076 -2.75755 D99 2.77216 -0.00010 -0.00120 0.00014 -0.00105 2.77111 D100 -0.00054 -0.00001 -0.00006 -0.00021 -0.00028 -0.00082 D101 -3.10857 -0.00002 -0.00005 -0.00036 -0.00042 -3.10898 D102 3.10818 0.00002 0.00019 0.00015 0.00034 3.10852 D103 0.00016 0.00002 0.00020 -0.00000 0.00020 0.00035 D104 -0.02063 0.00002 -0.00043 0.00009 -0.00033 -0.02096 D105 0.71441 0.00001 -0.00038 0.00011 -0.00028 0.71413 D106 1.30290 0.00004 -0.00014 0.00008 -0.00005 1.30285 D107 -1.36034 0.00000 -0.00085 0.00014 -0.00073 -1.36107 D108 -0.76371 -0.00000 -0.00055 0.00007 -0.00048 -0.76419 D109 2.76681 0.00002 0.00040 0.00010 0.00050 2.76731 D110 -2.74881 -0.00008 0.00040 -0.00018 0.00023 -2.74858 D111 0.00475 -0.00000 -0.00001 0.00014 0.00014 0.00489 D112 -3.12227 -0.00003 0.00034 -0.00034 0.00001 -3.12227 D113 3.11260 0.00001 -0.00003 0.00029 0.00027 3.11286 D114 -0.01443 -0.00002 0.00033 -0.00019 0.00014 -0.01430 D115 0.69767 -0.00002 -0.00071 -0.00026 -0.00097 0.69670 D116 1.22110 -0.00003 -0.00204 0.00013 -0.00195 1.21915 D117 -1.26366 -0.00001 0.00104 -0.00059 0.00046 -1.26319 D118 -0.73685 -0.00002 -0.00021 -0.00037 -0.00057 -0.73743 D119 -0.02335 -0.00004 -0.00048 -0.00033 -0.00080 -0.02415 D120 -2.76496 -0.00004 -0.00007 -0.00026 -0.00033 -2.76529 D121 2.74849 0.00013 0.00007 0.00011 0.00018 2.74867 D122 1.30778 -0.00002 -0.00015 -0.00025 -0.00042 1.30736 D123 -1.18305 -0.00005 0.00197 -0.00034 0.00158 -1.18147 D124 -0.66217 -0.00002 0.00077 -0.00016 0.00062 -0.66155 D125 0.04840 0.00001 0.00050 -0.00011 0.00040 0.04881 D126 0.76554 -0.00002 0.00042 -0.00010 0.00033 0.76587 D127 -2.74059 0.00016 0.00034 0.00048 0.00082 -2.73976 D128 2.78776 0.00002 0.00025 0.00024 0.00050 2.78825 D129 -0.90164 -0.00011 -0.01303 -0.00103 -0.01407 -0.91571 D130 1.16822 0.00004 -0.01226 -0.00016 -0.01241 1.15581 D131 -3.02446 -0.00007 -0.01142 -0.00106 -0.01247 -3.03693 D132 2.26332 -0.00012 -0.01297 -0.00082 -0.01380 2.24952 D133 -1.95000 0.00003 -0.01220 0.00005 -0.01214 -1.96214 D134 0.14050 -0.00008 -0.01136 -0.00085 -0.01220 0.12830 Item Value Threshold Converged? Maximum Force 0.001256 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.034928 0.001800 NO RMS Displacement 0.003507 0.001200 NO Predicted change in Energy=-7.614848D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093634 -0.069099 0.031776 2 6 0 -0.086488 -0.011495 1.546112 3 6 0 1.224992 -0.028100 2.232383 4 6 0 2.533799 -0.039269 1.643095 5 6 0 3.486731 -0.023058 2.693570 6 6 0 2.784173 0.002071 3.932319 7 6 0 1.395251 0.002807 3.653339 8 1 0 0.587807 0.035294 4.366318 9 1 0 3.236306 0.047325 4.910452 10 1 0 4.559293 -0.001335 2.578046 11 1 0 2.758689 -0.053396 0.588553 12 8 0 -1.124550 0.024328 2.180382 13 1 0 -1.116647 0.027503 -0.326074 14 1 0 0.524576 0.723506 -0.396574 15 1 0 0.319097 -1.023412 -0.307998 16 6 0 3.449072 3.376528 2.665631 17 6 0 2.469206 3.377268 1.616130 18 6 0 1.184628 3.365453 2.216683 19 6 0 1.353766 3.352539 3.630925 20 6 0 2.742246 3.355208 3.910664 21 1 0 3.211158 3.331116 4.880685 22 1 0 0.558814 3.313202 4.358791 23 1 0 0.240108 3.337821 1.695800 24 1 0 2.669777 3.382619 0.556617 25 6 0 4.924253 3.354274 2.541206 26 8 0 5.636393 3.317061 3.527414 27 6 0 5.517607 3.411015 1.146704 28 1 0 5.086786 2.642616 0.500773 29 1 0 5.298677 4.380765 0.690436 30 1 0 6.595891 3.279726 1.210267 31 26 0 2.271062 1.674009 2.788698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515448 0.000000 3 C 2.565760 1.480279 0.000000 4 C 3.082311 2.622229 1.435395 0.000000 5 C 4.461645 3.752958 2.308286 1.418394 0.000000 6 C 4.847790 3.732943 2.306889 2.303246 1.424331 7 C 3.916334 2.576075 1.431454 2.310659 2.301329 8 H 4.389022 2.900074 2.227938 3.347894 3.347426 9 H 5.907921 4.728975 3.350093 3.343148 2.232092 10 H 5.304509 4.759021 3.352277 2.231188 1.078984 11 H 2.906198 3.002284 2.248342 1.078348 2.227569 12 O 2.384958 1.217027 2.350703 3.698140 4.639992 13 H 1.088093 2.137248 3.468727 4.148234 5.505624 14 H 1.092652 2.165099 2.822571 2.962947 4.345194 15 H 1.093850 2.150861 2.874861 3.111303 4.477056 16 C 5.600027 5.023167 4.089710 3.681165 3.399909 17 C 4.577747 4.245019 3.677549 3.417253 3.709238 18 C 4.266606 3.670039 3.393830 3.706939 4.124210 19 C 5.172663 4.211592 3.660768 4.104669 4.101564 20 C 5.900327 4.992748 4.070068 4.087516 3.667186 21 H 6.781963 5.759071 4.716216 4.722319 4.013714 22 H 5.530706 4.402407 4.016180 4.744958 4.740916 23 H 3.806240 3.368529 3.547864 4.082711 4.778244 24 H 4.452668 4.482868 4.065538 3.592804 4.102757 25 C 6.572359 6.117691 5.021987 4.247000 3.673697 26 O 7.517896 6.910587 5.685742 4.943854 4.058661 27 C 6.696288 6.578677 5.606492 4.588460 4.279031 28 H 5.866013 5.907606 5.004463 3.874938 3.804517 29 H 7.022260 7.001724 6.197629 5.299888 5.166173 30 H 7.573190 7.456481 6.390069 5.263426 4.772362 31 Fe 4.028750 3.153250 2.073866 2.077681 2.089721 6 7 8 9 10 6 C 0.000000 7 C 1.416663 0.000000 8 H 2.239081 1.077665 0.000000 9 H 1.078525 2.229752 2.703844 0.000000 10 H 2.232738 3.341771 4.355682 2.681937 0.000000 11 H 3.344323 3.354853 4.357994 4.349377 2.683835 12 O 4.283444 2.918812 2.776797 5.144985 5.697795 13 H 5.775029 4.705951 4.992371 6.809537 6.375817 14 H 4.936148 4.204674 4.812772 5.997935 5.064850 15 H 5.010839 4.231245 4.800240 6.073616 5.230025 16 C 3.665181 4.071331 4.716251 4.020956 3.556715 17 C 4.105592 4.085411 4.719321 4.746527 4.087628 18 C 4.100523 3.662749 4.008377 4.740859 4.780608 19 C 3.655481 3.350064 3.483047 4.013177 4.757356 20 C 3.353469 3.622043 3.983850 3.490811 4.042761 21 H 3.487730 3.985164 4.243700 3.284023 4.269057 22 H 4.012193 3.486546 3.278045 4.259019 5.491907 23 H 4.754105 4.035918 4.261367 5.489859 5.530252 24 H 4.778761 4.757860 5.482063 5.513713 4.371223 25 C 4.213360 4.992296 5.757728 4.404363 3.375599 26 O 4.391841 5.383996 6.079636 4.285369 3.615687 27 C 5.181912 5.907023 6.787072 5.539364 3.822465 28 H 4.904081 5.525821 6.479304 5.441056 3.403497 29 H 6.000458 6.571305 7.388338 6.390667 4.828309 30 H 5.716798 6.614639 7.522239 5.952025 4.096817 31 Fe 2.089624 2.075467 2.829774 2.842470 2.843792 11 12 13 14 15 11 H 0.000000 12 O 4.197559 0.000000 13 H 3.982626 2.506471 0.000000 14 H 2.562286 3.138338 1.784097 0.000000 15 H 2.774228 3.061685 1.779357 1.761190 0.000000 16 C 4.068816 5.691285 6.404066 4.996830 6.164308 17 C 3.592933 4.947289 5.277445 3.856814 5.262245 18 C 4.100854 4.061618 4.785750 3.774211 5.136663 19 C 4.778099 4.395806 5.728582 4.880586 5.977843 20 C 4.759755 5.388946 6.626811 5.513276 6.545309 21 H 5.484710 6.084804 7.533532 6.470457 7.365349 22 H 5.512543 4.289041 5.962462 5.414905 6.375156 23 H 4.366875 3.616122 4.109375 3.360594 4.800187 24 H 3.437313 5.320869 5.135461 3.547019 5.068172 25 C 4.484946 6.914242 7.468680 5.908354 6.963445 26 O 5.317712 7.639825 8.442400 6.946573 7.862807 27 C 4.463777 7.527044 7.591479 5.876629 6.986044 28 H 3.563176 6.946741 6.782704 5.030107 6.068338 29 H 5.111135 7.902932 7.819244 6.111398 7.416079 30 H 5.120581 8.434687 8.510026 6.780639 7.760172 31 Fe 2.839427 3.823830 4.887675 3.754947 4.547062 16 17 18 19 20 16 C 0.000000 17 C 1.435824 0.000000 18 C 2.308545 1.418077 0.000000 19 C 2.307092 2.303088 1.424378 0.000000 20 C 1.431840 2.310827 2.301271 1.416382 0.000000 21 H 2.228257 3.348125 3.347373 2.238808 1.077682 22 H 3.350283 3.343036 2.232264 1.078557 2.229340 23 H 3.352540 2.230870 1.078982 2.232747 3.341649 24 H 2.248395 1.078344 2.227506 3.344272 3.354942 25 C 1.480586 2.623652 3.753696 3.733077 2.576155 26 O 2.351718 3.699690 4.640966 4.284024 2.919661 27 C 2.566548 3.084518 4.463366 4.848953 3.917298 28 H 2.812000 2.938615 4.323619 4.923137 4.199049 29 H 2.886335 3.141628 4.503964 5.026534 4.237568 30 H 3.468418 4.147742 5.504724 5.774492 4.706211 31 Fe 2.073988 2.077323 2.090102 2.090034 2.075392 21 22 23 24 25 21 H 0.000000 22 H 2.703261 0.000000 23 H 4.355534 2.682108 0.000000 24 H 4.358131 4.349427 2.683848 0.000000 25 C 2.899723 4.728886 4.759853 3.003674 0.000000 26 O 2.777283 5.145193 5.698696 4.198898 1.217019 27 C 4.389613 5.909036 5.306493 2.908461 1.516550 28 H 4.814108 5.986361 5.040009 2.528370 2.167081 29 H 4.797675 6.087925 5.261902 2.815194 2.149239 30 H 4.993097 6.808863 6.374566 3.981484 2.138066 31 Fe 2.829522 2.843227 2.843848 2.839104 3.150233 26 27 28 29 30 26 O 0.000000 27 C 2.385523 0.000000 28 H 3.149206 1.092369 0.000000 29 H 3.048600 1.093859 1.761259 0.000000 30 H 2.508226 1.088105 1.785130 1.779121 0.000000 31 Fe 3.817168 4.031550 3.755144 4.571181 4.875850 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.335225 -0.299868 1.900934 2 6 0 -3.056798 -0.126270 0.421433 3 6 0 -1.911156 0.724942 0.028792 4 6 0 -0.966007 1.387930 0.881728 5 6 0 -0.029959 2.062293 0.056568 6 6 0 -0.380459 1.822672 -1.303009 7 6 0 -1.532796 0.998899 -1.324298 8 1 0 -2.045807 0.619000 -2.192548 9 1 0 0.161283 2.180641 -2.164165 10 1 0 0.820576 2.633003 0.395813 11 1 0 -0.961304 1.375541 1.959995 12 8 0 -3.764391 -0.650192 -0.418789 13 1 0 -4.152218 -1.006524 2.031724 14 1 0 -2.448714 -0.657093 2.430441 15 1 0 -3.614146 0.660518 2.344069 16 6 0 1.911591 -0.727951 -0.009030 17 6 0 0.964050 -1.431151 0.809057 18 6 0 0.026662 -2.060172 -0.049186 19 6 0 0.377596 -1.752165 -1.394857 20 6 0 1.531678 -0.931303 -1.374490 21 1 0 2.045226 -0.508629 -2.222437 22 1 0 -0.164839 -2.064473 -2.273216 23 1 0 -0.825643 -2.644815 0.260604 24 1 0 0.959878 -1.473808 1.886548 25 6 0 3.056544 0.104318 0.425190 26 8 0 3.759176 0.677150 -0.386787 27 6 0 3.342854 0.193506 1.911795 28 1 0 2.450274 0.483193 2.470949 29 1 0 3.659685 -0.783905 2.287046 30 1 0 4.137311 0.917486 2.081097 31 26 0 0.001104 0.010005 -0.335965 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8789200 0.3448114 0.3350662 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.3511738469 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.35D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999934 -0.011505 -0.000111 -0.000165 Ang= -1.32 deg. ExpMin= 1.26D-02 ExpMax= 2.58D+05 ExpMxC= 8.89D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1956.30581046 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007730 0.000019099 -0.000002006 2 6 -0.000001088 -0.000089558 0.000023058 3 6 0.000003975 0.000052298 -0.000143201 4 6 0.000061339 0.000075497 0.000008030 5 6 0.000056786 0.000014096 -0.000104863 6 6 0.000033501 0.000011902 -0.000047846 7 6 0.000080790 -0.000039160 0.000066612 8 1 -0.000009550 0.000001204 -0.000012393 9 1 0.000004692 -0.000034165 0.000010000 10 1 0.000001538 0.000005043 0.000019788 11 1 -0.000029858 -0.000016461 0.000002464 12 8 -0.000002618 0.000019885 0.000002729 13 1 0.000002167 0.000002823 -0.000000538 14 1 0.000002346 -0.000007046 0.000003830 15 1 -0.000000158 -0.000000183 0.000007281 16 6 0.000082924 -0.000386445 0.000125695 17 6 0.000493984 0.000099536 -0.000020430 18 6 -0.000002455 -0.000053897 0.000048504 19 6 -0.000058867 0.000009201 -0.000075820 20 6 0.000257499 0.000041542 -0.000065847 21 1 0.000011889 0.000022997 -0.000016637 22 1 -0.000009033 -0.000016022 -0.000028714 23 1 -0.000018148 -0.000001116 0.000013622 24 1 -0.000029135 0.000022684 0.000008867 25 6 0.000115755 0.000311344 -0.000547242 26 8 -0.000185504 -0.000015075 -0.000004986 27 6 -0.000328792 -0.000144048 0.000601917 28 1 0.000103137 -0.000063270 -0.000063963 29 1 0.000029588 0.000056019 -0.000066532 30 1 -0.000008667 0.000039011 -0.000057679 31 26 -0.000650308 0.000062265 0.000316302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650308 RMS 0.000149832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464725 RMS 0.000050651 Search for a local minimum. Step number 15 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -1.02D-05 DEPred=-7.61D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 1.4270D+00 1.0695D-01 Trust test= 1.34D+00 RLast= 3.56D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00146 0.00552 0.00961 0.01069 0.02523 Eigenvalues --- 0.02819 0.03009 0.03123 0.03150 0.03230 Eigenvalues --- 0.03257 0.03364 0.03404 0.03459 0.03505 Eigenvalues --- 0.03563 0.03618 0.03666 0.03753 0.03783 Eigenvalues --- 0.03815 0.03841 0.03869 0.03996 0.04007 Eigenvalues --- 0.04315 0.04408 0.04691 0.04810 0.05357 Eigenvalues --- 0.05419 0.05638 0.06029 0.07208 0.07365 Eigenvalues --- 0.08018 0.08295 0.11050 0.11581 0.11814 Eigenvalues --- 0.12404 0.13110 0.13843 0.13920 0.14739 Eigenvalues --- 0.15648 0.15932 0.16000 0.16002 0.16063 Eigenvalues --- 0.16169 0.16463 0.17254 0.20981 0.22940 Eigenvalues --- 0.24995 0.25042 0.28330 0.28884 0.29491 Eigenvalues --- 0.30227 0.30737 0.32613 0.33424 0.34370 Eigenvalues --- 0.34506 0.34522 0.34577 0.34782 0.34820 Eigenvalues --- 0.34903 0.35027 0.35040 0.35341 0.36121 Eigenvalues --- 0.36135 0.36138 0.36160 0.36171 0.36203 Eigenvalues --- 0.36218 0.36287 0.36857 0.37504 0.52310 Eigenvalues --- 0.95923 0.96413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.40671698D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53882 -0.54406 -0.15051 0.28736 -0.34464 RFO-DIIS coefs: 0.21304 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096599 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86378 -0.00001 0.00001 -0.00004 -0.00004 2.86375 R2 2.05620 -0.00000 0.00001 -0.00001 -0.00001 2.05619 R3 2.06481 -0.00001 0.00001 -0.00002 -0.00001 2.06480 R4 2.06708 0.00000 -0.00001 0.00002 0.00001 2.06709 R5 2.79732 -0.00002 -0.00001 -0.00004 -0.00005 2.79727 R6 2.29985 0.00000 0.00002 -0.00001 0.00000 2.29985 R7 2.71250 -0.00001 -0.00001 0.00001 0.00000 2.71250 R8 2.70506 0.00006 0.00009 0.00006 0.00016 2.70522 R9 3.91904 0.00002 -0.00001 0.00004 0.00003 3.91907 R10 2.68038 -0.00003 0.00004 -0.00007 -0.00003 2.68035 R11 2.03778 -0.00001 0.00001 -0.00003 -0.00002 2.03776 R12 3.92625 -0.00001 -0.00021 -0.00005 -0.00027 3.92598 R13 2.69160 0.00000 0.00009 -0.00002 0.00007 2.69166 R14 2.03898 0.00000 -0.00003 0.00003 0.00000 2.03899 R15 3.94900 0.00000 0.00000 0.00003 0.00003 3.94903 R16 2.67710 0.00000 -0.00011 0.00005 -0.00006 2.67705 R17 2.03812 0.00001 0.00000 0.00002 0.00003 2.03815 R18 3.94882 0.00000 -0.00005 0.00016 0.00011 3.94892 R19 2.03649 -0.00000 -0.00001 0.00000 -0.00000 2.03649 R20 3.92206 0.00000 -0.00004 0.00011 0.00006 3.92212 R21 2.71331 -0.00017 -0.00124 0.00040 -0.00084 2.71248 R22 2.70578 -0.00009 -0.00093 0.00036 -0.00056 2.70523 R23 2.79790 -0.00027 -0.00197 0.00076 -0.00121 2.79669 R24 3.91927 0.00006 -0.00032 0.00048 0.00016 3.91942 R25 2.67978 0.00014 0.00064 -0.00011 0.00053 2.68030 R26 2.03777 -0.00001 -0.00019 0.00008 -0.00011 2.03767 R27 3.92557 0.00003 -0.00012 0.00029 0.00017 3.92574 R28 2.69168 -0.00003 -0.00019 0.00008 -0.00012 2.69157 R29 2.03898 0.00001 -0.00003 0.00006 0.00003 2.03901 R30 3.94972 -0.00010 -0.00079 -0.00013 -0.00092 3.94880 R31 2.67657 0.00011 0.00057 -0.00014 0.00043 2.67700 R32 2.03818 -0.00001 -0.00006 0.00003 -0.00003 2.03814 R33 3.94959 -0.00009 -0.00022 -0.00034 -0.00056 3.94903 R34 2.03652 -0.00001 0.00006 -0.00008 -0.00002 2.03651 R35 3.92192 0.00002 0.00030 0.00017 0.00047 3.92239 R36 2.29983 -0.00011 -0.00037 0.00028 -0.00009 2.29974 R37 2.86586 -0.00046 -0.00035 -0.00066 -0.00101 2.86485 R38 2.06428 0.00004 -0.00035 0.00029 -0.00005 2.06423 R39 2.06709 0.00007 -0.00004 0.00020 0.00016 2.06725 R40 2.05622 -0.00002 -0.00001 0.00002 0.00001 2.05623 A1 1.90678 0.00001 -0.00003 0.00007 0.00005 1.90682 A2 1.94067 -0.00000 0.00019 -0.00021 -0.00002 1.94065 A3 1.91960 -0.00001 -0.00011 0.00004 -0.00008 1.91953 A4 1.91624 0.00000 -0.00002 0.00006 0.00004 1.91628 A5 1.90715 0.00000 0.00002 -0.00000 0.00002 1.90717 A6 1.87298 0.00000 -0.00005 0.00004 -0.00001 1.87297 A7 2.05671 -0.00001 0.00007 -0.00009 -0.00002 2.05670 A8 2.11517 0.00001 -0.00001 0.00003 0.00002 2.11519 A9 2.11110 0.00000 -0.00006 0.00006 -0.00001 2.11110 A10 2.23647 0.00001 0.00018 -0.00002 0.00017 2.23664 A11 2.17165 0.00001 -0.00018 0.00007 -0.00011 2.17154 A12 2.16765 0.00003 0.00052 0.00006 0.00057 2.16823 A13 1.87470 -0.00002 0.00001 -0.00005 -0.00005 1.87465 A14 1.88436 0.00002 0.00001 0.00006 0.00007 1.88443 A15 2.20401 -0.00001 -0.00011 -0.00003 -0.00014 2.20386 A16 2.19481 -0.00001 0.00010 -0.00003 0.00007 2.19488 A17 2.18510 0.00001 0.00013 0.00001 0.00014 2.18524 A18 1.88907 -0.00000 -0.00005 -0.00000 -0.00005 1.88901 A19 2.20034 0.00001 0.00015 -0.00000 0.00015 2.20049 A20 2.19331 -0.00001 -0.00012 0.00001 -0.00011 2.19321 A21 2.17341 0.00000 -0.00036 0.00020 -0.00016 2.17325 A22 1.88845 0.00001 0.00005 0.00001 0.00006 1.88851 A23 2.19286 0.00000 0.00002 -0.00005 -0.00003 2.19283 A24 2.20133 -0.00001 -0.00006 0.00005 -0.00001 2.20132 A25 2.17209 0.00001 0.00029 0.00009 0.00038 2.17247 A26 1.88818 -0.00001 -0.00002 -0.00001 -0.00003 1.88816 A27 2.17521 -0.00000 -0.00009 -0.00001 -0.00011 2.17510 A28 2.21970 0.00002 0.00011 0.00003 0.00014 2.21984 A29 2.17429 0.00001 0.00021 -0.00004 0.00016 2.17445 A30 1.87412 0.00009 0.00080 -0.00028 0.00052 1.87465 A31 2.23767 -0.00006 -0.00076 0.00029 -0.00047 2.23720 A32 2.17086 -0.00002 0.00001 0.00001 0.00002 2.17088 A33 2.16345 0.00009 0.00139 0.00044 0.00183 2.16529 A34 1.88456 -0.00002 -0.00035 0.00015 -0.00020 1.88436 A35 2.20340 0.00001 -0.00014 0.00023 0.00009 2.20348 A36 2.19522 0.00001 0.00049 -0.00037 0.00011 2.19534 A37 2.18513 0.00004 0.00032 0.00008 0.00040 2.18553 A38 1.88914 -0.00002 0.00004 -0.00004 -0.00001 1.88913 A39 2.20029 0.00003 0.00034 -0.00014 0.00020 2.20050 A40 2.19325 -0.00001 -0.00037 0.00019 -0.00018 2.19307 A41 2.17295 -0.00002 0.00010 -0.00013 -0.00003 2.17292 A42 1.88861 -0.00003 -0.00030 0.00010 -0.00018 1.88843 A43 2.19304 0.00001 0.00001 -0.00007 -0.00006 2.19298 A44 2.20101 0.00002 0.00029 -0.00004 0.00024 2.20125 A45 2.17261 -0.00002 0.00004 -0.00019 -0.00015 2.17247 A46 1.88832 -0.00002 -0.00020 0.00008 -0.00013 1.88819 A47 2.17512 -0.00000 -0.00005 -0.00008 -0.00013 2.17499 A48 2.21965 0.00002 0.00025 0.00000 0.00026 2.21991 A49 2.17399 0.00003 0.00026 0.00018 0.00044 2.17442 A50 2.11224 -0.00024 0.00117 -0.00134 -0.00017 2.11207 A51 2.05617 0.00013 -0.00024 0.00068 0.00045 2.05661 A52 2.11453 0.00011 -0.00094 0.00067 -0.00027 2.11426 A53 1.94239 0.00011 0.00073 0.00015 0.00088 1.94327 A54 1.91602 0.00005 -0.00150 0.00129 -0.00022 1.91581 A55 1.90656 0.00003 0.00085 -0.00043 0.00042 1.90698 A56 1.87343 -0.00003 0.00166 -0.00097 0.00069 1.87412 A57 1.91825 -0.00010 -0.00103 0.00015 -0.00088 1.91737 A58 1.90675 -0.00008 -0.00075 -0.00019 -0.00094 1.90581 A59 1.17526 -0.00000 0.00001 0.00000 0.00002 1.17528 A60 1.17448 0.00001 -0.00000 -0.00001 -0.00001 1.17447 A61 2.80632 -0.00001 -0.00025 -0.00008 -0.00033 2.80599 A62 2.17687 0.00004 0.00003 -0.00000 0.00002 2.17690 A63 1.90561 -0.00000 0.00011 0.00002 0.00012 1.90573 A64 2.14822 -0.00000 0.00027 0.00009 0.00036 2.14858 A65 2.75022 0.00004 0.00053 0.00008 0.00061 2.75083 A66 1.17118 -0.00001 0.00005 -0.00004 0.00001 1.17119 A67 1.18001 0.00000 0.00007 -0.00001 0.00005 1.18006 A68 2.18019 0.00000 -0.00031 -0.00017 -0.00048 2.17971 A69 1.93138 -0.00001 -0.00045 -0.00009 -0.00054 1.93085 A70 2.19218 -0.00001 -0.00019 -0.00011 -0.00030 2.19187 A71 2.79328 -0.00001 0.00008 0.00003 0.00012 2.79340 A72 2.78576 -0.00003 -0.00040 -0.00005 -0.00044 2.78533 A73 1.17074 0.00000 0.00003 -0.00001 0.00001 1.17075 A74 1.91084 -0.00000 -0.00019 -0.00020 -0.00039 1.91044 A75 2.19528 -0.00006 -0.00063 -0.00015 -0.00078 2.19450 A76 2.81498 -0.00003 -0.00033 -0.00020 -0.00053 2.81445 A77 2.75413 0.00002 0.00014 0.00008 0.00023 2.75436 A78 2.15363 -0.00002 -0.00017 0.00001 -0.00016 2.15347 A79 2.15293 -0.00000 0.00002 -0.00012 -0.00010 2.15284 A80 2.79796 -0.00008 -0.00053 -0.00013 -0.00066 2.79730 A81 2.75163 0.00003 0.00035 0.00023 0.00058 2.75221 A82 2.12917 0.00002 0.00029 0.00016 0.00045 2.12963 A83 1.87185 0.00000 0.00021 0.00009 0.00030 1.87215 A84 2.75288 -0.00001 0.00014 -0.00002 0.00013 2.75301 A85 2.78083 0.00007 0.00040 0.00010 0.00052 2.78135 A86 2.14874 0.00002 0.00031 0.00017 0.00049 2.14923 A87 1.86878 0.00000 0.00036 0.00016 0.00053 1.86931 A88 2.12100 0.00002 0.00045 0.00010 0.00054 2.12155 A89 1.17525 -0.00001 -0.00013 0.00008 -0.00005 1.17520 A90 1.17443 0.00000 -0.00009 0.00007 -0.00003 1.17440 A91 1.17107 0.00003 0.00019 -0.00002 0.00016 1.17123 A92 1.18024 -0.00003 -0.00017 -0.00003 -0.00020 1.18004 A93 1.17061 0.00002 0.00004 0.00003 0.00007 1.17068 D1 -3.06679 0.00000 0.00025 0.00022 0.00047 -3.06632 D2 0.09619 -0.00000 0.00028 0.00024 0.00053 0.09672 D3 -0.94904 0.00001 0.00032 0.00021 0.00053 -0.94850 D4 2.21394 0.00000 0.00036 0.00024 0.00059 2.21453 D5 1.12316 0.00000 0.00031 0.00015 0.00046 1.12362 D6 -1.99705 -0.00000 0.00034 0.00018 0.00052 -1.99653 D7 0.04785 -0.00001 0.00003 0.00003 0.00006 0.04791 D8 -3.12653 0.00001 0.00064 0.00013 0.00077 -3.12577 D9 1.62434 0.00001 0.00045 0.00001 0.00046 1.62481 D10 -3.11508 -0.00000 -0.00000 0.00000 0.00000 -3.11508 D11 -0.00627 0.00002 0.00060 0.00010 0.00071 -0.00557 D12 -1.53858 0.00001 0.00042 -0.00001 0.00041 -1.53818 D13 3.11890 0.00003 0.00071 0.00008 0.00078 3.11968 D14 -0.01869 0.00001 0.00040 0.00001 0.00042 -0.01828 D15 0.00565 0.00001 0.00019 -0.00001 0.00017 0.00582 D16 -3.13194 -0.00001 -0.00012 -0.00007 -0.00019 -3.13213 D17 -3.12083 -0.00003 -0.00064 -0.00010 -0.00074 -3.12156 D18 0.00668 -0.00001 -0.00036 -0.00015 -0.00051 0.00617 D19 -0.00626 -0.00001 -0.00014 -0.00002 -0.00015 -0.00641 D20 3.12125 0.00000 0.00014 -0.00007 0.00008 3.12132 D21 -2.80322 0.00001 -0.00023 0.00007 -0.00016 -2.80338 D22 2.72329 0.00001 -0.00026 0.00009 -0.00017 2.72312 D23 -1.33247 0.00001 -0.00059 -0.00049 -0.00110 -1.33358 D24 -0.73004 -0.00007 -0.00100 -0.00011 -0.00111 -0.73115 D25 -0.00549 -0.00002 -0.00062 -0.00016 -0.00077 -0.00627 D26 0.72693 -0.00001 -0.00056 -0.00009 -0.00065 0.72628 D27 1.32471 0.00002 -0.00040 -0.00005 -0.00044 1.32427 D28 -0.00292 -0.00001 -0.00017 0.00003 -0.00013 -0.00305 D29 -3.11312 -0.00001 0.00041 -0.00025 0.00015 -3.11297 D30 3.13470 0.00001 0.00014 0.00010 0.00023 3.13493 D31 0.02450 0.00001 0.00071 -0.00019 0.00052 0.02501 D32 -2.75689 0.00001 -0.00017 0.00001 -0.00016 -2.75704 D33 2.77153 0.00001 -0.00012 0.00002 -0.00011 2.77141 D34 -0.73822 0.00000 -0.00007 -0.00013 -0.00021 -0.73842 D35 0.01673 -0.00007 -0.00065 -0.00011 -0.00077 0.01597 D36 0.75435 -0.00002 -0.00057 -0.00020 -0.00078 0.75357 D37 1.40640 -0.00001 -0.00136 -0.00042 -0.00177 1.40463 D38 -1.40013 0.00004 0.00097 0.00022 0.00122 -1.39892 D39 -0.00097 -0.00000 0.00008 -0.00005 0.00004 -0.00093 D40 -3.10882 -0.00001 -0.00026 -0.00010 -0.00036 -3.10917 D41 3.10939 0.00000 -0.00048 0.00024 -0.00024 3.10915 D42 0.00154 -0.00001 -0.00082 0.00019 -0.00063 0.00091 D43 2.76725 0.00000 0.00018 -0.00003 0.00015 2.76740 D44 -2.74888 0.00002 0.00021 -0.00002 0.00018 -2.74869 D45 -0.01969 0.00001 0.00041 0.00001 0.00042 -0.01927 D46 0.71846 -0.00005 0.00007 -0.00004 0.00003 0.71850 D47 1.31951 -0.00002 -0.00045 -0.00025 -0.00071 1.31881 D48 -1.37182 0.00001 0.00116 0.00033 0.00149 -1.37034 D49 -0.76527 0.00004 0.00079 0.00008 0.00088 -0.76439 D50 0.00450 0.00001 0.00004 0.00004 0.00007 0.00457 D51 -3.12254 -0.00001 -0.00025 0.00009 -0.00016 -3.12270 D52 3.11214 0.00002 0.00038 0.00009 0.00047 3.11261 D53 -0.01490 0.00000 0.00009 0.00014 0.00024 -0.01467 D54 -2.76559 -0.00001 0.00004 -0.00006 -0.00002 -2.76561 D55 2.74869 -0.00000 0.00003 -0.00007 -0.00005 2.74864 D56 0.69330 -0.00000 0.00037 0.00014 0.00051 0.69381 D57 1.22139 -0.00001 0.00094 0.00024 0.00118 1.22258 D58 -1.27599 -0.00001 0.00010 -0.00018 -0.00008 -1.27607 D59 -0.74331 -0.00001 0.00032 0.00002 0.00033 -0.74298 D60 -0.02844 0.00003 0.00055 0.00000 0.00055 -0.02789 D61 -2.73954 0.00001 0.00016 -0.00000 0.00016 -2.73939 D62 2.78826 0.00002 0.00014 0.00001 0.00015 2.78842 D63 1.29458 0.00001 0.00071 0.00058 0.00127 1.29585 D64 -1.17970 -0.00004 -0.00114 -0.00034 -0.00148 -1.18118 D65 -0.66466 -0.00001 -0.00008 -0.00016 -0.00023 -0.66489 D66 0.04498 -0.00000 0.00012 -0.00003 0.00009 0.04508 D67 0.76002 0.00004 0.00040 0.00002 0.00042 0.76044 D68 0.00652 -0.00002 -0.00023 -0.00019 -0.00042 0.00609 D69 -3.13193 -0.00003 -0.00049 -0.00010 -0.00059 -3.13252 D70 3.11394 0.00008 0.00173 0.00029 0.00202 3.11597 D71 -0.02450 0.00006 0.00147 0.00038 0.00185 -0.02265 D72 -0.00703 0.00001 0.00021 0.00020 0.00041 -0.00662 D73 3.12058 0.00003 0.00024 0.00027 0.00051 3.12109 D74 -3.11610 -0.00007 -0.00164 -0.00027 -0.00191 -3.11800 D75 0.01152 -0.00006 -0.00161 -0.00020 -0.00181 0.00971 D76 -3.10377 -0.00009 -0.00334 -0.00052 -0.00386 -3.10763 D77 0.06143 -0.00011 -0.00303 -0.00118 -0.00421 0.05722 D78 -0.00169 0.00002 -0.00106 0.00003 -0.00103 -0.00271 D79 -3.11967 -0.00000 -0.00075 -0.00062 -0.00138 -3.12105 D80 -1.53042 -0.00003 -0.00245 -0.00009 -0.00254 -1.53295 D81 1.63478 -0.00005 -0.00214 -0.00075 -0.00289 1.63190 D82 -1.34995 -0.00000 0.00052 0.00023 0.00076 -1.34919 D83 -0.73527 -0.00000 0.00012 -0.00021 -0.00009 -0.73536 D84 -0.00795 -0.00001 0.00011 -0.00031 -0.00021 -0.00816 D85 0.72673 -0.00001 0.00003 -0.00044 -0.00042 0.72631 D86 1.33464 -0.00001 -0.00034 -0.00083 -0.00115 1.33349 D87 -2.80433 0.00002 0.00040 -0.00014 0.00026 -2.80406 D88 2.72230 0.00001 0.00032 -0.00018 0.00013 2.72243 D89 -0.00356 0.00001 0.00016 0.00011 0.00028 -0.00328 D90 -3.11273 -0.00000 -0.00028 0.00015 -0.00012 -3.11285 D91 3.13491 0.00003 0.00042 0.00002 0.00044 3.13535 D92 0.02573 0.00001 -0.00002 0.00007 0.00005 0.02578 D93 -0.74427 0.00003 0.00002 0.00053 0.00055 -0.74372 D94 0.01098 0.00001 -0.00023 0.00048 0.00025 0.01123 D95 0.74809 0.00001 -0.00034 0.00043 0.00009 0.74818 D96 1.40038 -0.00002 -0.00124 0.00013 -0.00113 1.39926 D97 -1.40537 0.00002 0.00077 0.00076 0.00153 -1.40384 D98 -2.75755 0.00002 -0.00041 0.00043 0.00002 -2.75753 D99 2.77111 -0.00002 -0.00058 0.00044 -0.00013 2.77098 D100 -0.00082 -0.00001 -0.00003 0.00002 -0.00002 -0.00084 D101 -3.10898 -0.00001 -0.00013 0.00003 -0.00010 -3.10908 D102 3.10852 0.00001 0.00043 -0.00004 0.00038 3.10890 D103 0.00035 0.00001 0.00033 -0.00002 0.00030 0.00066 D104 -0.02096 0.00001 0.00064 -0.00006 0.00058 -0.02038 D105 0.71413 0.00001 0.00079 -0.00001 0.00078 0.71491 D106 1.30285 0.00001 0.00111 0.00008 0.00120 1.30405 D107 -1.36107 0.00000 0.00047 -0.00003 0.00044 -1.36063 D108 -0.76419 -0.00000 0.00061 -0.00004 0.00056 -0.76363 D109 2.76731 0.00000 0.00035 -0.00016 0.00019 2.76750 D110 -2.74858 -0.00003 0.00010 -0.00014 -0.00004 -2.74863 D111 0.00489 -0.00000 -0.00012 -0.00013 -0.00025 0.00464 D112 -3.12227 -0.00002 -0.00014 -0.00020 -0.00034 -3.12261 D113 3.11286 0.00000 -0.00002 -0.00015 -0.00017 3.11269 D114 -0.01430 -0.00002 -0.00004 -0.00022 -0.00027 -0.01456 D115 0.69670 -0.00000 0.00002 -0.00002 -0.00000 0.69670 D116 1.21915 -0.00000 0.00100 0.00029 0.00128 1.22043 D117 -1.26319 -0.00003 -0.00108 -0.00044 -0.00151 -1.26470 D118 -0.73743 -0.00002 -0.00030 -0.00015 -0.00044 -0.73787 D119 -0.02415 -0.00002 -0.00017 -0.00011 -0.00028 -0.02442 D120 -2.76529 -0.00001 -0.00023 -0.00002 -0.00024 -2.76553 D121 2.74867 0.00005 0.00011 -0.00005 0.00006 2.74873 D122 1.30736 -0.00001 0.00028 -0.00011 0.00017 1.30752 D123 -1.18147 -0.00003 -0.00093 -0.00041 -0.00137 -1.18284 D124 -0.66155 -0.00002 -0.00022 -0.00028 -0.00050 -0.66205 D125 0.04881 -0.00001 -0.00001 -0.00025 -0.00025 0.04855 D126 0.76587 -0.00001 -0.00001 -0.00024 -0.00024 0.76562 D127 -2.73976 0.00007 0.00061 -0.00008 0.00053 -2.73923 D128 2.78825 0.00002 0.00030 -0.00004 0.00027 2.78853 D129 -0.91571 -0.00006 0.00043 -0.00011 0.00032 -0.91539 D130 1.15581 0.00001 0.00198 -0.00039 0.00159 1.15740 D131 -3.03693 -0.00003 0.00068 -0.00011 0.00056 -3.03637 D132 2.24952 -0.00007 0.00071 -0.00074 -0.00003 2.24949 D133 -1.96214 -0.00001 0.00226 -0.00102 0.00124 -1.96090 D134 0.12830 -0.00005 0.00095 -0.00074 0.00021 0.12851 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000051 0.000300 YES Maximum Displacement 0.010077 0.001800 NO RMS Displacement 0.000966 0.001200 YES Predicted change in Energy=-2.182271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094363 -0.069647 0.031659 2 6 0 -0.086948 -0.011805 1.545965 3 6 0 1.224658 -0.027857 2.231951 4 6 0 2.533446 -0.038607 1.642614 5 6 0 3.486479 -0.022993 2.692988 6 6 0 2.783965 0.001526 3.931815 7 6 0 1.395042 0.002432 3.652991 8 1 0 0.587575 0.034436 4.365963 9 1 0 3.236194 0.045936 4.909960 10 1 0 4.559044 -0.001019 2.577529 11 1 0 2.758147 -0.052398 0.588040 12 8 0 -1.124888 0.023702 2.180455 13 1 0 -1.117406 0.027021 -0.326076 14 1 0 0.523926 0.722774 -0.396899 15 1 0 0.318209 -1.024090 -0.307960 16 6 0 3.449408 3.376214 2.665951 17 6 0 2.470207 3.377282 1.616435 18 6 0 1.185289 3.365474 2.216918 19 6 0 1.354222 3.352616 3.631123 20 6 0 2.742937 3.355289 3.910852 21 1 0 3.212135 3.331532 4.880732 22 1 0 0.559134 3.313383 4.358820 23 1 0 0.240722 3.338158 1.696073 24 1 0 2.671042 3.382984 0.557031 25 6 0 4.923963 3.356184 2.541369 26 8 0 5.636137 3.322394 3.527618 27 6 0 5.517385 3.410281 1.147374 28 1 0 5.088376 2.639999 0.502529 29 1 0 5.298187 4.379212 0.689298 30 1 0 6.595844 3.280454 1.211058 31 26 0 2.270772 1.674022 2.788943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515429 0.000000 3 C 2.565706 1.480251 0.000000 4 C 3.082454 2.622313 1.435395 0.000000 5 C 4.461757 3.753020 2.308335 1.418379 0.000000 6 C 4.847789 3.732907 2.306912 2.303218 1.424366 7 C 3.916321 2.576054 1.431539 2.310684 2.301382 8 H 4.388857 2.899915 2.227950 3.347891 3.347504 9 H 5.907943 4.728960 3.350143 3.343135 2.232119 10 H 5.304749 4.759147 3.352354 2.231261 1.078986 11 H 2.906315 3.002304 2.248251 1.078336 2.227586 12 O 2.384958 1.217029 2.350676 3.698185 4.639997 13 H 1.088088 2.137262 3.468685 4.148346 5.505725 14 H 1.092645 2.165062 2.822290 2.962682 4.345145 15 H 1.093854 2.150793 2.874940 3.111783 4.477256 16 C 5.601050 5.023828 4.089690 3.680652 3.399517 17 C 4.579286 4.246165 3.677665 3.416574 3.708590 18 C 4.267661 3.670801 3.393593 3.706092 4.123570 19 C 5.173628 4.212385 3.660883 4.104282 4.101384 20 C 5.901576 4.993822 4.070572 4.087458 3.667265 21 H 6.783396 5.760427 4.717160 4.722697 4.014265 22 H 5.531390 4.403005 4.016264 4.744631 4.740859 23 H 3.807322 3.369296 3.547584 4.081909 4.777668 24 H 4.454677 4.484316 4.065860 3.592312 4.102186 25 C 6.574083 6.119102 5.023180 4.248169 3.675349 26 O 7.521057 6.913575 5.688943 4.947348 4.063158 27 C 6.696749 6.578609 5.605766 4.587372 4.277953 28 H 5.867255 5.908028 5.003666 3.873292 3.802067 29 H 7.021711 7.001041 6.196424 5.298087 5.164927 30 H 7.574498 7.457267 6.390366 5.263599 4.772529 31 Fe 4.029499 3.153704 2.073882 2.077538 2.089739 6 7 8 9 10 6 C 0.000000 7 C 1.416634 0.000000 8 H 2.239128 1.077662 0.000000 9 H 1.078541 2.229732 2.703931 0.000000 10 H 2.232712 3.341787 4.355722 2.681860 0.000000 11 H 3.344310 3.354845 4.357938 4.349390 2.684015 12 O 4.283327 2.918709 2.776525 5.144874 5.697839 13 H 5.775031 4.705950 4.992218 6.809571 6.376033 14 H 4.936167 4.204681 4.812766 5.998104 5.064906 15 H 5.010742 4.231128 4.799853 6.073408 5.230431 16 C 3.665207 4.071495 4.716737 4.021416 3.555954 17 C 4.105503 4.085725 4.720045 4.746778 4.086545 18 C 4.100339 3.662834 4.008924 4.741098 4.779700 19 C 3.655733 3.350504 3.483971 4.013897 4.756870 20 C 3.354079 3.622839 3.985069 3.491896 4.042375 21 H 3.488941 3.986488 4.245485 3.285814 4.269052 22 H 4.012555 3.487024 3.279078 4.259884 5.491588 23 H 4.753919 4.035970 4.261831 5.490050 5.529464 24 H 4.778721 4.758285 5.482843 5.513916 4.370176 25 C 4.215052 4.993660 5.759116 4.406419 3.377171 26 O 4.396183 5.387462 6.082883 4.290195 3.620479 27 C 5.181150 5.906375 6.786654 5.538926 3.821090 28 H 4.902230 5.524752 6.478602 5.439227 3.400117 29 H 5.999947 6.570709 7.388153 6.390859 4.826818 30 H 5.717019 6.614892 7.522589 5.952413 4.096811 31 Fe 2.089681 2.075499 2.829909 2.842783 2.843703 11 12 13 14 15 11 H 0.000000 12 O 4.197564 0.000000 13 H 3.982691 2.506544 0.000000 14 H 2.561784 3.138478 1.784113 0.000000 15 H 2.774941 3.061472 1.779369 1.761182 0.000000 16 C 4.068284 5.692032 6.405084 4.998023 6.165325 17 C 3.592104 4.948669 5.279069 3.858489 5.263694 18 C 4.099875 4.062720 4.786909 3.775356 5.137618 19 C 4.777602 4.396828 5.729568 4.881642 5.978734 20 C 4.759584 5.390159 6.628059 5.514604 6.546498 21 H 5.484915 6.086297 7.534956 6.471899 7.366735 22 H 5.512071 4.289896 5.963154 5.415659 6.375779 23 H 4.365895 3.617339 4.110624 3.361692 4.801184 24 H 3.436626 5.322534 5.137578 3.549199 5.070142 25 C 4.486055 6.915512 7.470188 5.910042 6.965519 26 O 5.321012 7.642492 8.445163 6.949428 7.866635 27 C 4.462780 7.527016 7.591967 5.877254 6.986636 28 H 3.561781 6.947309 6.784244 5.031791 6.069344 29 H 5.108936 7.902526 7.818720 6.110886 7.415550 30 H 5.120935 8.435394 8.511276 6.781994 7.761779 31 Fe 2.839372 3.824176 4.888323 3.755786 4.547870 16 17 18 19 20 16 C 0.000000 17 C 1.435380 0.000000 18 C 2.308241 1.418356 0.000000 19 C 2.306928 2.303258 1.424317 0.000000 20 C 1.431544 2.310673 2.301256 1.416610 0.000000 21 H 2.227903 3.347862 3.347411 2.239153 1.077673 22 H 3.350140 3.343196 2.232158 1.078540 2.229670 23 H 3.352278 2.231250 1.078996 2.232601 3.341648 24 H 2.247985 1.078287 2.227778 3.344395 3.354705 25 C 1.479945 2.622378 3.752737 3.732376 2.575337 26 O 2.350990 3.698478 4.640025 4.283272 2.918657 27 C 2.565885 3.083245 4.462397 4.848119 3.916299 28 H 2.812227 2.939248 4.324295 4.923396 4.198737 29 H 2.886372 3.140209 4.503022 5.026240 4.237467 30 H 3.467844 4.146635 5.503915 5.773778 4.705250 31 Fe 2.074070 2.077412 2.089616 2.089739 2.075639 21 22 23 24 25 21 H 0.000000 22 H 2.703911 0.000000 23 H 4.355616 2.681832 0.000000 24 H 4.357731 4.349552 2.684377 0.000000 25 C 2.898894 4.728287 4.758949 3.002327 0.000000 26 O 2.776110 5.144603 5.697833 4.197599 1.216972 27 C 4.388433 5.908217 5.305605 2.907046 1.516014 28 H 4.813228 5.986523 5.041004 2.529525 2.167215 29 H 4.797641 6.087693 5.260735 2.812802 2.148673 30 H 4.991853 6.808183 6.373863 3.980242 2.137906 31 Fe 2.830033 2.842837 2.843381 2.839401 3.151252 26 27 28 29 30 26 O 0.000000 27 C 2.384824 0.000000 28 H 3.149106 1.092341 0.000000 29 H 3.047480 1.093941 1.761751 0.000000 30 H 2.507836 1.088110 1.784560 1.778600 0.000000 31 Fe 3.819483 4.031110 3.754956 4.570755 4.876124 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.336396 -0.293030 1.901705 2 6 0 -3.057472 -0.125354 0.421634 3 6 0 -1.911676 0.724223 0.026014 4 6 0 -0.966639 1.390594 0.876434 5 6 0 -0.030980 2.062458 0.048821 6 6 0 -0.381521 1.817774 -1.309880 7 6 0 -1.533465 0.993430 -1.328160 8 1 0 -2.046531 0.610245 -2.194929 9 1 0 0.159812 2.173186 -2.172371 10 1 0 0.819482 2.634614 0.385810 11 1 0 -0.962042 1.382170 1.954726 12 8 0 -3.764832 -0.652533 -0.416748 13 1 0 -4.153144 -0.999474 2.035111 14 1 0 -2.449918 -0.647662 2.432993 15 1 0 -3.615868 0.669081 2.340743 16 6 0 1.911878 -0.726630 -0.006010 17 6 0 0.965173 -1.426727 0.814923 18 6 0 0.027829 -2.059716 -0.040907 19 6 0 0.378711 -1.757190 -1.387770 20 6 0 1.532712 -0.935749 -1.370495 21 1 0 2.046640 -0.516460 -2.219879 22 1 0 -0.163576 -2.073399 -2.264801 23 1 0 -0.824176 -2.643662 0.271068 24 1 0 0.961298 -1.465161 1.892518 25 6 0 3.057270 0.105572 0.424982 26 8 0 3.761852 0.672595 -0.389309 27 6 0 3.341943 0.203105 1.910830 28 1 0 2.449713 0.497460 2.468048 29 1 0 3.658063 -0.772418 2.291790 30 1 0 4.137149 0.926948 2.077206 31 26 0 0.000875 0.008749 -0.336243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8793020 0.3446617 0.3349619 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.3164704191 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.35D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.002001 0.000057 -0.000093 Ang= 0.23 deg. 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. SCF Done: E(RB3LYP) = -1956.30581361 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001850 0.000017082 -0.000001688 2 6 -0.000007751 -0.000068057 0.000014859 3 6 0.000025336 0.000046211 -0.000057873 4 6 0.000035956 0.000033941 -0.000014122 5 6 0.000020197 0.000032672 -0.000058904 6 6 0.000051426 0.000001527 -0.000035192 7 6 0.000062352 -0.000043792 0.000007512 8 1 -0.000002666 -0.000001097 -0.000003465 9 1 -0.000000424 -0.000015408 0.000001585 10 1 -0.000001336 -0.000004141 0.000006498 11 1 -0.000019094 -0.000006516 -0.000006350 12 8 0.000000088 0.000018142 0.000000262 13 1 0.000000295 0.000001676 -0.000001564 14 1 0.000001782 -0.000004126 -0.000002198 15 1 -0.000002897 0.000000885 0.000004698 16 6 0.000041290 -0.000240138 0.000123583 17 6 0.000076259 0.000059706 -0.000022906 18 6 0.000041075 0.000000678 -0.000069923 19 6 0.000074846 0.000034310 -0.000028015 20 6 -0.000017432 0.000004106 0.000038118 21 1 -0.000005531 0.000009330 -0.000004783 22 1 -0.000004221 -0.000007013 -0.000009222 23 1 0.000001464 -0.000000558 -0.000001208 24 1 -0.000030062 0.000003721 -0.000026325 25 6 0.000325823 0.000128791 -0.000439651 26 8 -0.000064817 -0.000007299 0.000163539 27 6 -0.000123832 -0.000022361 0.000305400 28 1 0.000006089 -0.000025540 -0.000061431 29 1 -0.000018555 -0.000013719 -0.000106166 30 1 0.000001166 0.000035381 0.000019712 31 26 -0.000464977 0.000031604 0.000265220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464977 RMS 0.000098035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206055 RMS 0.000029222 Search for a local minimum. Step number 16 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -3.14D-06 DEPred=-2.18D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 1.4270D+00 3.4439D-02 Trust test= 1.44D+00 RLast= 1.15D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00159 0.00550 0.00960 0.01056 0.01568 Eigenvalues --- 0.02819 0.03010 0.03117 0.03145 0.03230 Eigenvalues --- 0.03262 0.03356 0.03397 0.03441 0.03510 Eigenvalues --- 0.03576 0.03608 0.03663 0.03701 0.03784 Eigenvalues --- 0.03794 0.03817 0.03841 0.03925 0.04011 Eigenvalues --- 0.04310 0.04411 0.04678 0.04788 0.05337 Eigenvalues --- 0.05374 0.05630 0.06009 0.07208 0.07366 Eigenvalues --- 0.08067 0.08468 0.11027 0.11261 0.11685 Eigenvalues --- 0.12297 0.13141 0.13821 0.13914 0.14632 Eigenvalues --- 0.15520 0.15758 0.16000 0.16005 0.16055 Eigenvalues --- 0.16126 0.16524 0.17894 0.20935 0.23120 Eigenvalues --- 0.24993 0.25037 0.26994 0.28865 0.29334 Eigenvalues --- 0.30244 0.30747 0.32015 0.33704 0.34371 Eigenvalues --- 0.34513 0.34523 0.34704 0.34785 0.34819 Eigenvalues --- 0.34922 0.35027 0.35057 0.35497 0.36128 Eigenvalues --- 0.36135 0.36138 0.36141 0.36173 0.36195 Eigenvalues --- 0.36206 0.36288 0.37484 0.39943 0.54841 Eigenvalues --- 0.96389 1.01017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.00894741D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.07340 -0.84720 -0.29796 0.03253 0.16060 RFO-DIIS coefs: -0.12138 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00147131 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86375 -0.00000 -0.00005 0.00004 -0.00001 2.86374 R2 2.05619 -0.00000 -0.00001 0.00000 -0.00001 2.05618 R3 2.06480 -0.00000 -0.00002 0.00001 -0.00001 2.06479 R4 2.06709 -0.00000 0.00000 0.00000 0.00000 2.06709 R5 2.79727 -0.00001 -0.00007 0.00002 -0.00005 2.79722 R6 2.29985 -0.00000 0.00001 -0.00000 0.00001 2.29986 R7 2.71250 -0.00000 -0.00001 -0.00001 -0.00002 2.71248 R8 2.70522 0.00003 0.00018 -0.00006 0.00013 2.70534 R9 3.91907 0.00001 0.00011 -0.00014 -0.00003 3.91904 R10 2.68035 -0.00001 -0.00003 -0.00001 -0.00004 2.68031 R11 2.03776 0.00000 -0.00002 0.00003 0.00000 2.03776 R12 3.92598 -0.00000 -0.00027 0.00019 -0.00008 3.92590 R13 2.69166 -0.00000 0.00008 -0.00004 0.00004 2.69170 R14 2.03899 -0.00000 -0.00000 0.00000 -0.00000 2.03899 R15 3.94903 -0.00001 0.00006 -0.00006 0.00000 3.94903 R16 2.67705 0.00001 -0.00006 0.00000 -0.00006 2.67699 R17 2.03815 0.00000 0.00003 -0.00002 0.00001 2.03816 R18 3.94892 -0.00001 0.00005 0.00001 0.00006 3.94899 R19 2.03649 -0.00000 -0.00000 -0.00000 -0.00001 2.03648 R20 3.92212 -0.00001 -0.00007 0.00011 0.00005 3.92217 R21 2.71248 0.00002 -0.00109 0.00056 -0.00053 2.71195 R22 2.70523 0.00003 -0.00071 0.00041 -0.00031 2.70492 R23 2.79669 0.00013 -0.00162 0.00103 -0.00059 2.79610 R24 3.91942 0.00006 0.00015 0.00014 0.00029 3.91972 R25 2.68030 -0.00001 0.00065 -0.00033 0.00033 2.68063 R26 2.03767 0.00002 -0.00012 0.00011 -0.00002 2.03765 R27 3.92574 0.00002 0.00036 -0.00011 0.00024 3.92598 R28 2.69157 0.00003 -0.00015 0.00012 -0.00003 2.69154 R29 2.03901 0.00000 0.00002 -0.00002 0.00000 2.03901 R30 3.94880 -0.00003 -0.00106 0.00034 -0.00073 3.94807 R31 2.67700 -0.00001 0.00054 -0.00029 0.00025 2.67725 R32 2.03814 -0.00000 -0.00005 0.00003 -0.00002 2.03812 R33 3.94903 -0.00005 -0.00071 0.00016 -0.00055 3.94849 R34 2.03651 -0.00001 -0.00002 0.00000 -0.00002 2.03649 R35 3.92239 0.00002 0.00037 -0.00012 0.00025 3.92264 R36 2.29974 0.00009 -0.00015 0.00014 -0.00001 2.29973 R37 2.86485 -0.00020 -0.00105 -0.00009 -0.00115 2.86370 R38 2.06423 0.00005 -0.00004 0.00012 0.00008 2.06431 R39 2.06725 0.00004 0.00014 -0.00001 0.00013 2.06738 R40 2.05623 -0.00000 -0.00001 0.00003 0.00002 2.05625 A1 1.90682 0.00000 0.00006 -0.00001 0.00005 1.90687 A2 1.94065 0.00001 0.00001 0.00005 0.00005 1.94071 A3 1.91953 -0.00001 -0.00013 0.00002 -0.00011 1.91942 A4 1.91628 -0.00000 0.00006 -0.00002 0.00004 1.91632 A5 1.90717 0.00000 0.00004 -0.00005 -0.00001 1.90716 A6 1.87297 -0.00000 -0.00004 0.00001 -0.00002 1.87295 A7 2.05670 -0.00001 -0.00004 0.00003 -0.00001 2.05668 A8 2.11519 0.00001 0.00004 -0.00003 0.00002 2.11521 A9 2.11110 0.00000 0.00000 -0.00001 -0.00001 2.11109 A10 2.23664 -0.00001 0.00018 -0.00006 0.00011 2.23676 A11 2.17154 0.00001 -0.00010 0.00004 -0.00007 2.17148 A12 2.16823 0.00002 0.00074 -0.00008 0.00066 2.16889 A13 1.87465 -0.00001 -0.00006 0.00002 -0.00003 1.87462 A14 1.88443 0.00001 0.00009 -0.00005 0.00003 1.88447 A15 2.20386 -0.00000 -0.00017 0.00006 -0.00011 2.20376 A16 2.19488 -0.00001 0.00009 -0.00001 0.00008 2.19496 A17 2.18524 0.00001 0.00022 -0.00003 0.00019 2.18543 A18 1.88901 0.00001 -0.00007 0.00006 -0.00001 1.88900 A19 2.20049 0.00000 0.00020 -0.00008 0.00012 2.20061 A20 2.19321 -0.00001 -0.00014 0.00003 -0.00011 2.19310 A21 2.17325 0.00000 -0.00025 0.00014 -0.00010 2.17314 A22 1.88851 -0.00000 0.00007 -0.00005 0.00002 1.88853 A23 2.19283 0.00001 -0.00005 0.00002 -0.00004 2.19279 A24 2.20132 -0.00000 -0.00000 0.00003 0.00002 2.20135 A25 2.17247 0.00001 0.00041 -0.00009 0.00032 2.17279 A26 1.88816 -0.00000 -0.00004 0.00002 -0.00002 1.88814 A27 2.17510 -0.00000 -0.00013 0.00003 -0.00009 2.17500 A28 2.21984 0.00001 0.00017 -0.00005 0.00012 2.21995 A29 2.17445 0.00000 0.00014 0.00001 0.00015 2.17460 A30 1.87465 -0.00001 0.00068 -0.00034 0.00033 1.87498 A31 2.23720 -0.00000 -0.00060 0.00033 -0.00027 2.23693 A32 2.17088 0.00002 0.00000 0.00001 0.00001 2.17089 A33 2.16529 0.00007 0.00201 -0.00001 0.00199 2.16728 A34 1.88436 0.00001 -0.00026 0.00015 -0.00012 1.88424 A35 2.20348 0.00000 0.00004 0.00014 0.00018 2.20366 A36 2.19534 -0.00001 0.00022 -0.00029 -0.00006 2.19528 A37 2.18553 0.00002 0.00051 -0.00016 0.00035 2.18588 A38 1.88913 -0.00001 -0.00000 -0.00003 -0.00003 1.88911 A39 2.20050 0.00000 0.00026 -0.00015 0.00011 2.20061 A40 2.19307 0.00001 -0.00024 0.00017 -0.00008 2.19299 A41 2.17292 -0.00001 -0.00002 -0.00001 -0.00003 2.17289 A42 1.88843 0.00001 -0.00023 0.00014 -0.00009 1.88834 A43 2.19298 0.00001 -0.00006 -0.00001 -0.00008 2.19290 A44 2.20125 -0.00001 0.00029 -0.00013 0.00017 2.20142 A45 2.17247 -0.00001 -0.00015 0.00000 -0.00014 2.17232 A46 1.88819 0.00000 -0.00018 0.00007 -0.00010 1.88809 A47 2.17499 -0.00001 -0.00016 0.00002 -0.00014 2.17485 A48 2.21991 0.00001 0.00034 -0.00009 0.00025 2.22015 A49 2.17442 0.00002 0.00045 -0.00006 0.00039 2.17482 A50 2.11207 -0.00021 -0.00007 -0.00042 -0.00049 2.11158 A51 2.05661 0.00007 0.00031 -0.00005 0.00026 2.05688 A52 2.11426 0.00014 -0.00024 0.00047 0.00023 2.11449 A53 1.94327 0.00004 0.00079 -0.00039 0.00039 1.94366 A54 1.91581 0.00011 -0.00012 0.00061 0.00049 1.91629 A55 1.90698 -0.00005 0.00048 -0.00027 0.00020 1.90718 A56 1.87412 -0.00008 0.00085 -0.00087 -0.00001 1.87410 A57 1.91737 -0.00000 -0.00120 0.00059 -0.00061 1.91676 A58 1.90581 -0.00003 -0.00082 0.00035 -0.00047 1.90534 A59 1.17528 -0.00000 0.00000 0.00000 0.00001 1.17528 A60 1.17447 0.00001 -0.00001 0.00002 0.00000 1.17447 A61 2.80599 0.00000 -0.00005 -0.00002 -0.00007 2.80591 A62 2.17690 0.00001 0.00029 -0.00009 0.00020 2.17709 A63 1.90573 -0.00000 0.00015 0.00002 0.00017 1.90590 A64 2.14858 0.00000 0.00018 0.00006 0.00024 2.14882 A65 2.75083 0.00000 0.00037 -0.00007 0.00031 2.75114 A66 1.17119 -0.00000 0.00001 -0.00002 -0.00000 1.17118 A67 1.18006 0.00000 0.00007 -0.00006 0.00002 1.18007 A68 2.17971 -0.00000 -0.00020 -0.00007 -0.00027 2.17944 A69 1.93085 -0.00001 -0.00030 -0.00005 -0.00036 1.93049 A70 2.19187 -0.00002 -0.00025 -0.00004 -0.00029 2.19159 A71 2.79340 -0.00001 0.00001 0.00000 0.00001 2.79341 A72 2.78533 0.00000 -0.00029 0.00007 -0.00023 2.78510 A73 1.17075 0.00000 0.00004 -0.00004 -0.00000 1.17075 A74 1.91044 -0.00001 -0.00025 -0.00012 -0.00037 1.91007 A75 2.19450 -0.00002 -0.00070 -0.00002 -0.00072 2.19378 A76 2.81445 -0.00003 -0.00047 -0.00010 -0.00057 2.81388 A77 2.75436 0.00001 0.00021 0.00008 0.00028 2.75464 A78 2.15347 0.00000 -0.00014 0.00005 -0.00009 2.15338 A79 2.15284 -0.00002 -0.00017 -0.00011 -0.00028 2.15256 A80 2.79730 -0.00003 -0.00074 0.00002 -0.00072 2.79658 A81 2.75221 0.00003 0.00053 0.00012 0.00065 2.75286 A82 2.12963 0.00001 0.00031 0.00012 0.00043 2.13006 A83 1.87215 -0.00000 0.00013 -0.00001 0.00012 1.87227 A84 2.75301 -0.00001 -0.00010 -0.00003 -0.00013 2.75289 A85 2.78135 0.00002 0.00068 -0.00004 0.00064 2.78199 A86 2.14923 0.00002 0.00044 0.00013 0.00057 2.14980 A87 1.86931 0.00001 0.00028 0.00016 0.00044 1.86975 A88 2.12155 -0.00000 0.00027 -0.00002 0.00025 2.12180 A89 1.17520 0.00000 -0.00008 0.00005 -0.00003 1.17517 A90 1.17440 0.00000 -0.00003 0.00001 -0.00002 1.17438 A91 1.17123 0.00001 0.00018 -0.00007 0.00011 1.17134 A92 1.18004 -0.00000 -0.00023 0.00011 -0.00013 1.17992 A93 1.17068 0.00001 0.00011 -0.00001 0.00009 1.17077 D1 -3.06632 0.00000 0.00057 0.00003 0.00061 -3.06571 D2 0.09672 -0.00000 0.00055 0.00005 0.00060 0.09732 D3 -0.94850 0.00001 0.00070 0.00003 0.00073 -0.94778 D4 2.21453 0.00000 0.00067 0.00005 0.00072 2.21525 D5 1.12362 0.00001 0.00057 0.00009 0.00066 1.12428 D6 -1.99653 -0.00000 0.00055 0.00011 0.00066 -1.99588 D7 0.04791 -0.00000 0.00031 0.00010 0.00041 0.04832 D8 -3.12577 0.00001 0.00112 0.00027 0.00139 -3.12438 D9 1.62481 0.00000 0.00082 0.00017 0.00098 1.62579 D10 -3.11508 0.00000 0.00033 0.00008 0.00042 -3.11466 D11 -0.00557 0.00002 0.00114 0.00025 0.00140 -0.00417 D12 -1.53818 0.00001 0.00084 0.00015 0.00099 -1.53719 D13 3.11968 0.00002 0.00100 -0.00015 0.00085 3.12053 D14 -0.01828 0.00001 0.00050 0.00008 0.00058 -0.01769 D15 0.00582 0.00000 0.00030 -0.00030 0.00000 0.00583 D16 -3.13213 -0.00001 -0.00020 -0.00006 -0.00026 -3.13240 D17 -3.12156 -0.00002 -0.00096 0.00014 -0.00082 -3.12238 D18 0.00617 -0.00001 -0.00066 0.00001 -0.00065 0.00552 D19 -0.00641 -0.00000 -0.00028 0.00028 -0.00001 -0.00642 D20 3.12132 0.00000 0.00002 0.00014 0.00016 3.12148 D21 -2.80338 0.00001 -0.00017 0.00004 -0.00012 -2.80350 D22 2.72312 0.00001 -0.00018 0.00005 -0.00013 2.72300 D23 -1.33358 -0.00002 -0.00092 -0.00030 -0.00121 -1.33479 D24 -0.73115 -0.00002 -0.00105 0.00003 -0.00102 -0.73217 D25 -0.00627 -0.00002 -0.00072 -0.00007 -0.00079 -0.00706 D26 0.72628 -0.00000 -0.00052 -0.00009 -0.00061 0.72567 D27 1.32427 0.00000 -0.00017 -0.00003 -0.00021 1.32406 D28 -0.00305 -0.00000 -0.00020 0.00020 0.00000 -0.00305 D29 -3.11297 -0.00000 0.00022 -0.00009 0.00013 -3.11284 D30 3.13493 0.00001 0.00030 -0.00003 0.00027 3.13519 D31 0.02501 0.00000 0.00072 -0.00032 0.00040 0.02541 D32 -2.75704 0.00001 -0.00018 0.00006 -0.00012 -2.75716 D33 2.77141 0.00001 -0.00015 0.00006 -0.00009 2.77132 D34 -0.73842 -0.00001 -0.00036 -0.00007 -0.00043 -0.73885 D35 0.01597 -0.00002 -0.00093 0.00009 -0.00084 0.01513 D36 0.75357 -0.00002 -0.00077 -0.00007 -0.00083 0.75273 D37 1.40463 -0.00002 -0.00121 -0.00026 -0.00148 1.40314 D38 -1.39892 0.00001 0.00056 -0.00008 0.00047 -1.39844 D39 -0.00093 -0.00000 0.00002 -0.00003 -0.00001 -0.00094 D40 -3.10917 -0.00001 -0.00040 0.00002 -0.00037 -3.10955 D41 3.10915 0.00000 -0.00039 0.00026 -0.00013 3.10902 D42 0.00091 -0.00000 -0.00081 0.00031 -0.00050 0.00041 D43 2.76740 0.00000 0.00021 -0.00008 0.00012 2.76752 D44 -2.74869 0.00001 0.00025 -0.00009 0.00016 -2.74853 D45 -0.01927 -0.00000 0.00020 -0.00009 0.00011 -0.01916 D46 0.71850 -0.00001 -0.00022 0.00003 -0.00019 0.71830 D47 1.31881 -0.00001 -0.00065 -0.00024 -0.00089 1.31792 D48 -1.37034 0.00002 0.00094 0.00018 0.00113 -1.36921 D49 -0.76439 0.00000 0.00062 -0.00014 0.00048 -0.76391 D50 0.00457 0.00000 0.00016 -0.00016 0.00001 0.00458 D51 -3.12270 -0.00000 -0.00014 -0.00002 -0.00016 -3.12287 D52 3.11261 0.00001 0.00058 -0.00021 0.00038 3.11298 D53 -0.01467 0.00000 0.00028 -0.00007 0.00020 -0.01446 D54 -2.76561 -0.00000 -0.00005 -0.00000 -0.00006 -2.76567 D55 2.74864 0.00000 -0.00007 0.00000 -0.00006 2.74857 D56 0.69381 0.00000 0.00014 0.00008 0.00023 0.69403 D57 1.22258 0.00001 0.00042 0.00022 0.00063 1.22321 D58 -1.27607 -0.00001 -0.00002 0.00003 0.00001 -1.27607 D59 -0.74298 -0.00000 0.00010 0.00005 0.00016 -0.74283 D60 -0.02789 -0.00000 0.00031 -0.00008 0.00024 -0.02766 D61 -2.73939 0.00000 0.00018 -0.00004 0.00014 -2.73925 D62 2.78842 0.00001 0.00019 -0.00004 0.00014 2.78856 D63 1.29585 0.00003 0.00071 0.00036 0.00108 1.29693 D64 -1.18118 -0.00002 -0.00080 -0.00033 -0.00113 -1.18231 D65 -0.66489 -0.00002 -0.00013 -0.00013 -0.00026 -0.66516 D66 0.04508 -0.00000 0.00007 -0.00008 -0.00001 0.04507 D67 0.76044 0.00000 0.00038 -0.00008 0.00030 0.76074 D68 0.00609 -0.00000 -0.00051 0.00023 -0.00027 0.00582 D69 -3.13252 -0.00001 -0.00066 0.00025 -0.00041 -3.13293 D70 3.11597 0.00006 0.00218 0.00005 0.00223 3.11820 D71 -0.02265 0.00004 0.00203 0.00006 0.00209 -0.02056 D72 -0.00662 0.00000 0.00044 -0.00022 0.00022 -0.00640 D73 3.12109 0.00002 0.00058 -0.00013 0.00046 3.12155 D74 -3.11800 -0.00005 -0.00211 -0.00005 -0.00216 -3.12016 D75 0.00971 -0.00004 -0.00196 0.00004 -0.00192 0.00779 D76 -3.10763 -0.00007 -0.00213 -0.00023 -0.00236 -3.10999 D77 0.05722 -0.00007 -0.00244 -0.00013 -0.00256 0.05466 D78 -0.00271 0.00000 0.00099 -0.00045 0.00053 -0.00218 D79 -3.12105 -0.00000 0.00068 -0.00035 0.00033 -3.12072 D80 -1.53295 -0.00003 -0.00060 -0.00026 -0.00086 -1.53381 D81 1.63190 -0.00003 -0.00091 -0.00015 -0.00106 1.63084 D82 -1.34919 0.00002 0.00060 0.00007 0.00066 -1.34853 D83 -0.73536 -0.00000 -0.00002 -0.00017 -0.00019 -0.73555 D84 -0.00816 -0.00001 -0.00012 -0.00025 -0.00037 -0.00853 D85 0.72631 -0.00002 -0.00022 -0.00031 -0.00052 0.72579 D86 1.33349 -0.00003 -0.00060 -0.00064 -0.00125 1.33224 D87 -2.80406 0.00002 0.00032 -0.00017 0.00016 -2.80391 D88 2.72243 0.00000 0.00017 -0.00014 0.00003 2.72246 D89 -0.00328 0.00000 0.00039 -0.00016 0.00022 -0.00306 D90 -3.11285 -0.00000 -0.00012 0.00003 -0.00010 -3.11295 D91 3.13535 0.00001 0.00054 -0.00017 0.00036 3.13571 D92 0.02578 0.00001 0.00003 0.00001 0.00005 0.02583 D93 -0.74372 0.00001 0.00022 0.00028 0.00050 -0.74322 D94 0.01123 0.00001 -0.00001 0.00026 0.00025 0.01148 D95 0.74818 0.00000 -0.00004 0.00021 0.00017 0.74836 D96 1.39926 -0.00001 -0.00073 0.00006 -0.00066 1.39860 D97 -1.40384 0.00002 0.00061 0.00056 0.00116 -1.40267 D98 -2.75753 0.00001 -0.00007 0.00024 0.00017 -2.75737 D99 2.77098 0.00001 -0.00028 0.00034 0.00006 2.77104 D100 -0.00084 -0.00000 -0.00012 0.00002 -0.00009 -0.00092 D101 -3.10908 -0.00001 -0.00020 0.00010 -0.00011 -3.10919 D102 3.10890 0.00000 0.00040 -0.00017 0.00023 3.10914 D103 0.00066 0.00000 0.00031 -0.00010 0.00021 0.00087 D104 -0.02038 0.00000 0.00034 -0.00010 0.00024 -0.02015 D105 0.71491 0.00000 0.00052 -0.00009 0.00044 0.71534 D106 1.30405 0.00000 0.00097 0.00001 0.00097 1.30502 D107 -1.36063 -0.00000 0.00013 -0.00018 -0.00004 -1.36067 D108 -0.76363 -0.00000 0.00028 -0.00007 0.00021 -0.76342 D109 2.76750 0.00000 0.00025 -0.00014 0.00011 2.76761 D110 -2.74863 0.00000 -0.00002 -0.00003 -0.00004 -2.74867 D111 0.00464 0.00000 -0.00020 0.00012 -0.00008 0.00456 D112 -3.12261 -0.00001 -0.00035 0.00003 -0.00033 -3.12293 D113 3.11269 0.00000 -0.00012 0.00005 -0.00007 3.11262 D114 -0.01456 -0.00001 -0.00027 -0.00004 -0.00031 -0.01487 D115 0.69670 -0.00000 -0.00032 0.00007 -0.00024 0.69646 D116 1.22043 0.00001 0.00049 0.00028 0.00078 1.22121 D117 -1.26470 -0.00003 -0.00119 -0.00024 -0.00144 -1.26614 D118 -0.73787 -0.00002 -0.00057 -0.00005 -0.00062 -0.73849 D119 -0.02442 -0.00001 -0.00050 0.00000 -0.00050 -0.02492 D120 -2.76553 0.00000 -0.00030 0.00009 -0.00021 -2.76574 D121 2.74873 0.00001 0.00010 -0.00008 0.00002 2.74875 D122 1.30752 -0.00000 -0.00006 -0.00018 -0.00023 1.30729 D123 -1.18284 -0.00001 -0.00074 -0.00014 -0.00086 -1.18370 D124 -0.66205 -0.00002 -0.00028 -0.00022 -0.00051 -0.66255 D125 0.04855 -0.00002 -0.00015 -0.00025 -0.00040 0.04816 D126 0.76562 -0.00001 -0.00015 -0.00026 -0.00042 0.76521 D127 -2.73923 0.00001 0.00066 -0.00025 0.00042 -2.73881 D128 2.78853 0.00002 0.00037 -0.00011 0.00026 2.78879 D129 -0.91539 -0.00004 -0.00403 0.00009 -0.00394 -0.91934 D130 1.15740 -0.00004 -0.00256 -0.00084 -0.00340 1.15400 D131 -3.03637 -0.00003 -0.00335 -0.00021 -0.00357 -3.03994 D132 2.24949 -0.00003 -0.00434 0.00021 -0.00413 2.24535 D133 -1.96090 -0.00004 -0.00287 -0.00072 -0.00359 -1.96450 D134 0.12851 -0.00003 -0.00366 -0.00010 -0.00376 0.12475 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.012109 0.001800 NO RMS Displacement 0.001471 0.001200 NO Predicted change in Energy=-1.496051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095817 -0.070950 0.031774 2 6 0 -0.087936 -0.011912 1.546029 3 6 0 1.223863 -0.027538 2.231600 4 6 0 2.532526 -0.038407 1.642016 5 6 0 3.485782 -0.023396 2.692167 6 6 0 2.783529 0.000866 3.931169 7 6 0 1.394571 0.002222 3.652680 8 1 0 0.587199 0.034037 4.365763 9 1 0 3.236023 0.044497 4.909234 10 1 0 4.558337 -0.001533 2.576600 11 1 0 2.756908 -0.052121 0.587371 12 8 0 -1.125672 0.024195 2.180826 13 1 0 -1.118873 0.026143 -0.325801 14 1 0 0.522981 0.720604 -0.397637 15 1 0 0.315962 -1.026006 -0.307091 16 6 0 3.450257 3.375515 2.666198 17 6 0 2.471635 3.377177 1.616525 18 6 0 1.186405 3.365694 2.216752 19 6 0 1.355007 3.352751 3.630981 20 6 0 2.743810 3.354933 3.910931 21 1 0 3.213097 3.331280 4.880762 22 1 0 0.559691 3.313802 4.358426 23 1 0 0.241897 3.338922 1.695767 24 1 0 2.672674 3.383173 0.557171 25 6 0 4.924539 3.357576 2.541753 26 8 0 5.636211 3.325421 3.528412 27 6 0 5.518102 3.411407 1.148468 28 1 0 5.093559 2.637542 0.504886 29 1 0 5.294903 4.378250 0.687759 30 1 0 6.597160 3.286862 1.212709 31 26 0 2.270511 1.673885 2.788924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515426 0.000000 3 C 2.565673 1.480226 0.000000 4 C 3.082552 2.622353 1.435383 0.000000 5 C 4.461817 3.753029 2.308336 1.418359 0.000000 6 C 4.847791 3.732876 2.306923 2.303208 1.424386 7 C 3.916321 2.576045 1.431605 2.310706 2.301392 8 H 4.388735 2.899797 2.227955 3.347886 3.347538 9 H 5.907970 4.728957 3.350178 3.343126 2.232123 10 H 5.304914 4.759206 3.352375 2.231305 1.078985 11 H 2.906387 3.002296 2.248182 1.078337 2.227610 12 O 2.384969 1.217032 2.350653 3.698195 4.639962 13 H 1.088085 2.137294 3.468659 4.148395 5.505763 14 H 1.092640 2.165095 2.822027 2.962186 4.344952 15 H 1.093857 2.150714 2.875096 3.112478 4.477558 16 C 5.602942 5.024764 4.089801 3.680495 3.399196 17 C 4.581794 4.247623 3.677953 3.416222 3.708019 18 C 4.269514 3.671789 3.393471 3.705437 4.122995 19 C 5.175028 4.213083 3.660850 4.103960 4.101213 20 C 5.903221 4.994716 4.070810 4.087465 3.667290 21 H 6.785040 5.761440 4.717708 4.723076 4.014743 22 H 5.532283 4.403336 4.016100 4.744287 4.740814 23 H 3.809219 3.370356 3.547454 4.081203 4.777111 24 H 4.457752 4.486135 4.066413 3.592177 4.101715 25 C 6.577140 6.121260 5.024957 4.250172 3.677448 26 O 7.524491 6.916176 5.691473 4.950423 4.066722 27 C 6.699994 6.580641 5.607139 4.588951 4.279159 28 H 5.872767 5.911977 5.005871 3.874617 3.801281 29 H 7.020368 6.998936 6.194173 5.296055 5.163822 30 H 7.580598 7.462139 6.394975 5.269058 4.777790 31 Fe 4.030612 3.154199 2.073866 2.077497 2.089739 6 7 8 9 10 6 C 0.000000 7 C 1.416602 0.000000 8 H 2.239160 1.077659 0.000000 9 H 1.078548 2.229722 2.704023 0.000000 10 H 2.232668 3.341763 4.355722 2.681756 0.000000 11 H 3.344323 3.354852 4.357902 4.349411 2.684164 12 O 4.283234 2.918641 2.776324 5.144804 5.697830 13 H 5.775047 4.705984 4.992145 6.809629 6.376159 14 H 4.936259 4.204855 4.813053 5.998382 5.064747 15 H 5.010608 4.230890 4.799252 6.073118 5.230962 16 C 3.665097 4.071622 4.717107 4.021541 3.555324 17 C 4.105403 4.086113 4.720805 4.746892 4.085554 18 C 4.100256 3.663082 4.009642 4.741386 4.778874 19 C 3.655944 3.350834 3.484723 4.014561 4.756498 20 C 3.354364 3.623232 3.985749 3.492545 4.042130 21 H 3.489687 3.987211 4.246454 3.286987 4.269248 22 H 4.012922 3.487358 3.279888 4.260809 5.491404 23 H 4.753897 4.036302 4.262672 5.490392 5.528668 24 H 4.778719 4.758839 5.483729 5.514034 4.369217 25 C 4.216860 4.995322 5.760681 4.408237 3.379191 26 O 4.399168 5.389861 6.084972 4.293254 3.624415 27 C 5.181999 5.907380 6.787593 5.539615 3.822155 28 H 4.901808 5.525942 6.480115 5.438070 3.397525 29 H 5.999017 6.569092 7.386635 6.390716 4.826256 30 H 5.721152 6.618856 7.526105 5.956045 4.102504 31 Fe 2.089714 2.075524 2.830028 2.843032 2.843635 11 12 13 14 15 11 H 0.000000 12 O 4.197541 0.000000 13 H 3.982673 2.506637 0.000000 14 H 2.560815 3.138712 1.784130 0.000000 15 H 2.776100 3.061202 1.779359 1.761165 0.000000 16 C 4.068285 5.692632 6.406816 5.000458 6.167466 17 C 3.591744 4.949904 5.281459 3.861539 5.266426 18 C 4.099125 4.063571 4.788683 3.777785 5.139502 19 C 4.777242 4.397273 5.730840 4.883669 5.980095 20 C 4.759646 5.390730 6.629559 5.516840 6.548188 21 H 5.485318 6.086985 7.536457 6.474090 7.368388 22 H 5.511629 4.289977 5.963913 5.417209 6.376549 23 H 4.364974 3.618417 4.112534 3.364065 4.803074 24 H 3.436459 5.324135 5.140536 3.552761 5.073647 25 C 4.488236 6.917135 7.472894 5.913319 6.969267 26 O 5.324274 7.644419 8.448156 6.952988 7.870898 27 C 4.464868 7.528526 7.594927 5.880654 6.990819 28 H 3.563850 6.951057 6.789974 5.037795 6.075057 29 H 5.106827 7.900053 7.816947 6.109640 7.415225 30 H 5.127123 8.439454 8.516834 6.787823 7.769432 31 Fe 2.839456 3.824306 4.889221 3.757229 4.549173 16 17 18 19 20 16 C 0.000000 17 C 1.435102 0.000000 18 C 2.308057 1.418528 0.000000 19 C 2.306816 2.303365 1.424302 0.000000 20 C 1.431381 2.310600 2.301275 1.416739 0.000000 21 H 2.227666 3.347703 3.347479 2.239400 1.077665 22 H 3.350047 3.343287 2.232091 1.078527 2.229869 23 H 3.352112 2.231474 1.078999 2.232545 3.341673 24 H 2.247818 1.078277 2.227894 3.344469 3.354632 25 C 1.479634 2.621673 3.752245 3.732024 2.574924 26 O 2.350387 3.697639 4.639273 4.282520 2.917735 27 C 2.565302 3.082403 4.461718 4.847440 3.915494 28 H 2.813594 2.942326 4.327418 4.925522 4.199656 29 H 2.884859 3.136175 4.499205 5.023642 4.236046 30 H 3.467490 4.146225 5.503689 5.773435 4.704608 31 Fe 2.074225 2.077541 2.089231 2.089450 2.075773 21 22 23 24 25 21 H 0.000000 22 H 2.704386 0.000000 23 H 4.355719 2.681675 0.000000 24 H 4.357543 4.349603 2.684592 0.000000 25 C 2.898394 4.728014 4.758485 3.001686 0.000000 26 O 2.774953 5.143939 5.697140 4.196923 1.216966 27 C 4.387424 5.907554 5.305011 2.906354 1.515407 28 H 4.813076 5.988577 5.044676 2.533651 2.166989 29 H 4.797013 6.085152 5.256344 2.807725 2.148543 30 H 4.990838 6.807884 6.373808 3.980025 2.137526 31 Fe 2.830409 2.842458 2.842994 2.839740 3.152742 26 27 28 29 30 26 O 0.000000 27 C 2.384424 0.000000 28 H 3.147913 1.092383 0.000000 29 H 3.048647 1.094009 1.761830 0.000000 30 H 2.507467 1.088120 1.784222 1.778363 0.000000 31 Fe 3.821303 4.031989 3.757003 4.568964 4.879144 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.338410 -0.292724 1.901198 2 6 0 -3.058353 -0.126107 0.421224 3 6 0 -1.912344 0.723274 0.025894 4 6 0 -0.967693 1.390031 0.876421 5 6 0 -0.032303 2.062428 0.048974 6 6 0 -0.382621 1.817701 -1.309798 7 6 0 -1.534129 0.992809 -1.328284 8 1 0 -2.047084 0.609525 -2.195072 9 1 0 0.158455 2.173754 -2.172195 10 1 0 0.817944 2.634894 0.385976 11 1 0 -0.963389 1.381641 1.954717 12 8 0 -3.765000 -0.653963 -0.417337 13 1 0 -4.154778 -0.999607 2.034566 14 1 0 -2.452138 -0.646182 2.433600 15 1 0 -3.618952 0.669610 2.339070 16 6 0 1.912285 -0.725067 -0.005697 17 6 0 0.966429 -1.425293 0.815618 18 6 0 0.029156 -2.059151 -0.039932 19 6 0 0.379769 -1.757035 -1.386941 20 6 0 1.533443 -0.934904 -1.369991 21 1 0 2.047479 -0.515790 -2.219387 22 1 0 -0.162457 -2.073967 -2.263734 23 1 0 -0.822425 -2.643594 0.272276 24 1 0 0.962827 -1.463558 1.893210 25 6 0 3.058519 0.105617 0.424917 26 8 0 3.763671 0.670993 -0.390016 27 6 0 3.343140 0.203990 1.910101 28 1 0 2.452500 0.503947 2.466955 29 1 0 3.654584 -0.772306 2.293123 30 1 0 4.141846 0.924139 2.075808 31 26 0 0.000573 0.008763 -0.336243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8797262 0.3444697 0.3348017 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.2322385436 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.35D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000120 0.000024 -0.000099 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -1956.30581569 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002425 0.000010623 0.000001662 2 6 -0.000015609 -0.000026343 0.000008564 3 6 0.000030394 0.000011963 0.000000019 4 6 0.000020963 0.000009759 -0.000031364 5 6 0.000007638 0.000039898 -0.000029246 6 6 0.000062468 -0.000009611 -0.000028022 7 6 0.000039468 -0.000037858 -0.000036195 8 1 0.000001602 -0.000000599 0.000004251 9 1 -0.000004740 0.000001215 -0.000001788 10 1 -0.000001089 -0.000009289 -0.000004374 11 1 -0.000010842 0.000006307 -0.000004687 12 8 0.000001483 0.000008053 -0.000004751 13 1 -0.000001911 0.000002396 -0.000000857 14 1 0.000000260 -0.000000334 -0.000002303 15 1 -0.000003307 0.000000043 0.000001526 16 6 0.000014097 -0.000131080 0.000095172 17 6 -0.000196107 0.000036304 -0.000027662 18 6 0.000070001 0.000040763 -0.000125911 19 6 0.000131075 0.000048718 -0.000000834 20 6 -0.000176481 -0.000014292 0.000074712 21 1 -0.000020645 -0.000001098 0.000005401 22 1 -0.000001052 -0.000000361 0.000005767 23 1 0.000008526 -0.000001010 -0.000010235 24 1 -0.000019367 -0.000012840 -0.000031517 25 6 0.000307367 0.000011717 -0.000203175 26 8 0.000053014 -0.000002561 0.000200326 27 6 0.000080303 0.000057348 -0.000004563 28 1 -0.000046258 -0.000009443 -0.000029306 29 1 -0.000045215 -0.000057229 -0.000089065 30 1 0.000004935 0.000021617 0.000050979 31 26 -0.000293396 0.000007227 0.000217475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307367 RMS 0.000073711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352730 RMS 0.000034018 Search for a local minimum. Step number 17 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -2.08D-06 DEPred=-1.50D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.4270D+00 3.8772D-02 Trust test= 1.39D+00 RLast= 1.29D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00150 0.00543 0.00889 0.00977 0.01128 Eigenvalues --- 0.02820 0.03006 0.03119 0.03144 0.03226 Eigenvalues --- 0.03257 0.03353 0.03404 0.03431 0.03507 Eigenvalues --- 0.03561 0.03595 0.03663 0.03693 0.03773 Eigenvalues --- 0.03792 0.03817 0.03844 0.03916 0.04016 Eigenvalues --- 0.04303 0.04405 0.04671 0.04781 0.05333 Eigenvalues --- 0.05442 0.05622 0.06026 0.07208 0.07367 Eigenvalues --- 0.08045 0.08464 0.11064 0.11642 0.11683 Eigenvalues --- 0.12306 0.13153 0.13804 0.13869 0.14544 Eigenvalues --- 0.15439 0.15712 0.16000 0.16005 0.16059 Eigenvalues --- 0.16124 0.16617 0.17965 0.20592 0.23121 Eigenvalues --- 0.24964 0.25028 0.25809 0.28851 0.29211 Eigenvalues --- 0.30242 0.30749 0.31092 0.33897 0.34371 Eigenvalues --- 0.34507 0.34522 0.34714 0.34785 0.34817 Eigenvalues --- 0.34913 0.35022 0.35029 0.35537 0.36044 Eigenvalues --- 0.36133 0.36136 0.36140 0.36176 0.36190 Eigenvalues --- 0.36208 0.36288 0.37187 0.38561 0.61424 Eigenvalues --- 0.96392 1.04376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.19020927D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.55109 -2.00000 0.47375 -0.01527 -0.00958 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00199902 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86374 -0.00000 0.00001 -0.00002 -0.00002 2.86372 R2 2.05618 0.00000 -0.00001 0.00001 -0.00000 2.05618 R3 2.06479 -0.00000 -0.00001 -0.00000 -0.00001 2.06478 R4 2.06709 0.00000 0.00000 0.00001 0.00001 2.06710 R5 2.79722 0.00001 -0.00005 0.00003 -0.00002 2.79721 R6 2.29986 -0.00000 0.00001 -0.00001 0.00000 2.29986 R7 2.71248 0.00000 -0.00003 0.00002 -0.00001 2.71247 R8 2.70534 0.00000 0.00013 -0.00006 0.00007 2.70541 R9 3.91904 0.00000 -0.00007 0.00010 0.00003 3.91907 R10 2.68031 -0.00001 -0.00005 0.00001 -0.00004 2.68027 R11 2.03776 0.00000 0.00002 -0.00001 0.00000 2.03776 R12 3.92590 0.00000 0.00000 -0.00001 -0.00001 3.92589 R13 2.69170 -0.00001 0.00003 -0.00002 0.00001 2.69171 R14 2.03899 0.00000 -0.00001 0.00001 -0.00000 2.03898 R15 3.94903 -0.00001 -0.00001 -0.00002 -0.00003 3.94900 R16 2.67699 0.00002 -0.00007 0.00004 -0.00003 2.67696 R17 2.03816 -0.00000 0.00001 -0.00000 0.00000 2.03816 R18 3.94899 -0.00001 0.00003 -0.00002 0.00001 3.94900 R19 2.03648 0.00000 -0.00001 0.00001 0.00000 2.03648 R20 3.92217 -0.00001 0.00003 -0.00000 0.00003 3.92220 R21 2.71195 0.00013 -0.00049 0.00046 -0.00003 2.71192 R22 2.70492 0.00010 -0.00026 0.00032 0.00006 2.70498 R23 2.79610 0.00035 -0.00048 0.00059 0.00010 2.79621 R24 3.91972 0.00004 0.00036 -0.00016 0.00020 3.91992 R25 2.68063 -0.00009 0.00029 -0.00025 0.00004 2.68067 R26 2.03765 0.00003 0.00001 0.00003 0.00004 2.03769 R27 3.92598 0.00001 0.00031 -0.00009 0.00022 3.92620 R28 2.69154 0.00005 0.00000 0.00005 0.00005 2.69159 R29 2.03901 -0.00000 -0.00001 0.00001 0.00000 2.03901 R30 3.94807 0.00002 -0.00074 0.00036 -0.00037 3.94770 R31 2.67725 -0.00007 0.00021 -0.00021 -0.00000 2.67725 R32 2.03812 0.00001 -0.00002 0.00002 -0.00001 2.03811 R33 3.94849 -0.00000 -0.00061 0.00025 -0.00036 3.94813 R34 2.03649 -0.00001 -0.00001 -0.00000 -0.00002 2.03648 R35 3.92264 0.00001 0.00017 -0.00006 0.00011 3.92275 R36 2.29973 0.00019 0.00000 0.00010 0.00010 2.29984 R37 2.86370 0.00006 -0.00130 0.00044 -0.00086 2.86285 R38 2.06431 0.00004 0.00013 0.00006 0.00020 2.06450 R39 2.06738 -0.00000 0.00012 -0.00006 0.00006 2.06744 R40 2.05625 0.00000 0.00002 -0.00002 -0.00000 2.05625 A1 1.90687 0.00000 0.00006 -0.00002 0.00003 1.90691 A2 1.94071 0.00000 0.00010 -0.00001 0.00009 1.94080 A3 1.91942 -0.00000 -0.00014 0.00001 -0.00013 1.91929 A4 1.91632 -0.00000 0.00004 -0.00000 0.00004 1.91636 A5 1.90716 -0.00000 -0.00003 0.00001 -0.00002 1.90714 A6 1.87295 0.00000 -0.00003 0.00002 -0.00002 1.87293 A7 2.05668 -0.00001 -0.00001 -0.00003 -0.00003 2.05665 A8 2.11521 0.00000 0.00002 -0.00002 -0.00000 2.11520 A9 2.11109 0.00001 -0.00001 0.00004 0.00003 2.11113 A10 2.23676 -0.00001 0.00011 -0.00004 0.00007 2.23683 A11 2.17148 0.00001 -0.00007 0.00004 -0.00003 2.17145 A12 2.16889 0.00001 0.00078 -0.00013 0.00066 2.16954 A13 1.87462 -0.00000 -0.00002 -0.00001 -0.00003 1.87460 A14 1.88447 0.00000 0.00002 0.00000 0.00002 1.88448 A15 2.20376 0.00001 -0.00010 0.00003 -0.00007 2.20369 A16 2.19496 -0.00001 0.00009 -0.00003 0.00005 2.19501 A17 2.18543 0.00000 0.00024 -0.00012 0.00012 2.18555 A18 1.88900 0.00001 0.00001 0.00000 0.00001 1.88901 A19 2.20061 -0.00000 0.00012 -0.00005 0.00006 2.20067 A20 2.19310 -0.00001 -0.00013 0.00005 -0.00007 2.19302 A21 2.17314 0.00000 -0.00011 0.00010 -0.00002 2.17313 A22 1.88853 -0.00001 0.00001 -0.00002 -0.00000 1.88853 A23 2.19279 0.00001 -0.00004 0.00001 -0.00003 2.19276 A24 2.20135 0.00000 0.00004 0.00000 0.00004 2.20139 A25 2.17279 0.00000 0.00034 -0.00012 0.00022 2.17301 A26 1.88814 0.00000 -0.00002 0.00002 0.00000 1.88814 A27 2.17500 -0.00000 -0.00010 0.00003 -0.00007 2.17493 A28 2.21995 0.00000 0.00012 -0.00005 0.00007 2.22002 A29 2.17460 0.00000 0.00016 -0.00004 0.00012 2.17472 A30 1.87498 -0.00007 0.00031 -0.00032 -0.00001 1.87497 A31 2.23693 0.00003 -0.00025 0.00023 -0.00002 2.23691 A32 2.17089 0.00004 0.00001 0.00008 0.00009 2.17098 A33 2.16728 0.00004 0.00230 -0.00030 0.00200 2.16928 A34 1.88424 0.00003 -0.00010 0.00014 0.00003 1.88428 A35 2.20366 -0.00001 0.00022 -0.00003 0.00019 2.20385 A36 2.19528 -0.00002 -0.00011 -0.00011 -0.00023 2.19505 A37 2.18588 0.00000 0.00037 -0.00020 0.00017 2.18605 A38 1.88911 0.00000 -0.00003 -0.00000 -0.00004 1.88907 A39 2.20061 -0.00002 0.00010 -0.00010 0.00001 2.20062 A40 2.19299 0.00001 -0.00006 0.00009 0.00003 2.19303 A41 2.17289 0.00000 -0.00004 -0.00001 -0.00005 2.17284 A42 1.88834 0.00002 -0.00007 0.00008 0.00002 1.88835 A43 2.19290 0.00000 -0.00009 0.00002 -0.00007 2.19283 A44 2.20142 -0.00003 0.00016 -0.00010 0.00006 2.20147 A45 2.17232 -0.00000 -0.00015 0.00004 -0.00011 2.17221 A46 1.88809 0.00002 -0.00011 0.00010 -0.00000 1.88809 A47 2.17485 -0.00002 -0.00016 0.00005 -0.00012 2.17473 A48 2.22015 0.00000 0.00028 -0.00015 0.00013 2.22028 A49 2.17482 0.00001 0.00041 -0.00008 0.00033 2.17514 A50 2.11158 -0.00010 -0.00059 -0.00007 -0.00067 2.11091 A51 2.05688 0.00003 0.00017 0.00013 0.00030 2.05718 A52 2.11449 0.00007 0.00042 -0.00005 0.00037 2.11486 A53 1.94366 -0.00003 0.00018 -0.00040 -0.00022 1.94344 A54 1.91629 0.00011 0.00080 0.00025 0.00105 1.91734 A55 1.90718 -0.00007 0.00016 -0.00011 0.00004 1.90722 A56 1.87410 -0.00007 -0.00025 -0.00034 -0.00059 1.87351 A57 1.91676 0.00005 -0.00060 0.00027 -0.00033 1.91643 A58 1.90534 0.00001 -0.00030 0.00035 0.00005 1.90539 A59 1.17528 0.00000 0.00000 -0.00001 -0.00000 1.17528 A60 1.17447 0.00001 0.00001 -0.00001 0.00000 1.17448 A61 2.80591 0.00001 0.00007 0.00001 0.00007 2.80599 A62 2.17709 -0.00001 0.00032 -0.00004 0.00028 2.17737 A63 1.90590 -0.00000 0.00021 0.00004 0.00025 1.90615 A64 2.14882 0.00000 0.00018 0.00002 0.00020 2.14902 A65 2.75114 -0.00002 0.00017 -0.00009 0.00009 2.75122 A66 1.17118 0.00000 -0.00001 0.00000 -0.00000 1.17118 A67 1.18007 0.00000 0.00001 -0.00001 -0.00000 1.18007 A68 2.17944 -0.00001 -0.00017 -0.00008 -0.00025 2.17919 A69 1.93049 -0.00001 -0.00029 -0.00004 -0.00033 1.93015 A70 2.19159 -0.00002 -0.00031 -0.00004 -0.00035 2.19124 A71 2.79341 -0.00001 -0.00005 -0.00004 -0.00009 2.79331 A72 2.78510 0.00002 -0.00015 0.00010 -0.00005 2.78505 A73 1.17075 0.00000 -0.00001 0.00000 -0.00001 1.17075 A74 1.91007 -0.00002 -0.00038 -0.00014 -0.00052 1.90955 A75 2.19378 0.00000 -0.00076 -0.00001 -0.00077 2.19301 A76 2.81388 -0.00003 -0.00064 -0.00008 -0.00072 2.81316 A77 2.75464 0.00001 0.00033 0.00009 0.00042 2.75506 A78 2.15338 0.00002 -0.00008 0.00008 0.00000 2.15338 A79 2.15256 -0.00003 -0.00040 -0.00013 -0.00052 2.15203 A80 2.79658 0.00000 -0.00084 0.00002 -0.00082 2.79576 A81 2.75286 0.00003 0.00074 0.00009 0.00083 2.75369 A82 2.13006 0.00001 0.00045 0.00011 0.00056 2.13061 A83 1.87227 -0.00000 0.00003 0.00002 0.00006 1.87233 A84 2.75289 -0.00001 -0.00028 -0.00005 -0.00033 2.75256 A85 2.78199 -0.00001 0.00077 -0.00005 0.00073 2.78271 A86 2.14980 0.00002 0.00066 0.00008 0.00074 2.15053 A87 1.86975 0.00001 0.00041 0.00009 0.00051 1.87026 A88 2.12180 -0.00002 0.00011 -0.00003 0.00008 2.12188 A89 1.17517 0.00001 -0.00003 0.00008 0.00005 1.17522 A90 1.17438 0.00001 -0.00002 0.00006 0.00004 1.17442 A91 1.17134 -0.00001 0.00011 -0.00008 0.00003 1.17137 A92 1.17992 0.00002 -0.00011 0.00006 -0.00005 1.17986 A93 1.17077 0.00000 0.00012 -0.00005 0.00007 1.17083 D1 -3.06571 0.00000 0.00072 0.00003 0.00076 -3.06495 D2 0.09732 -0.00000 0.00071 -0.00002 0.00069 0.09801 D3 -0.94778 0.00000 0.00088 0.00001 0.00089 -0.94689 D4 2.21525 0.00000 0.00086 -0.00005 0.00081 2.21607 D5 1.12428 0.00000 0.00081 0.00003 0.00084 1.12512 D6 -1.99588 0.00000 0.00080 -0.00003 0.00077 -1.99511 D7 0.04832 -0.00000 0.00062 -0.00009 0.00053 0.04885 D8 -3.12438 0.00001 0.00184 -0.00036 0.00148 -3.12289 D9 1.62579 -0.00000 0.00135 -0.00027 0.00108 1.62687 D10 -3.11466 0.00000 0.00063 -0.00003 0.00060 -3.11406 D11 -0.00417 0.00001 0.00185 -0.00030 0.00155 -0.00262 D12 -1.53719 0.00000 0.00136 -0.00021 0.00115 -1.53604 D13 3.12053 0.00000 0.00099 -0.00017 0.00082 3.12135 D14 -0.01769 0.00001 0.00073 -0.00006 0.00067 -0.01703 D15 0.00583 -0.00000 -0.00007 0.00006 -0.00001 0.00582 D16 -3.13240 0.00000 -0.00033 0.00017 -0.00016 -3.13255 D17 -3.12238 -0.00000 -0.00096 0.00017 -0.00079 -3.12317 D18 0.00552 -0.00000 -0.00079 0.00014 -0.00065 0.00487 D19 -0.00642 0.00000 0.00005 -0.00005 0.00000 -0.00642 D20 3.12148 0.00000 0.00022 -0.00008 0.00014 3.12162 D21 -2.80350 0.00001 -0.00013 0.00005 -0.00007 -2.80358 D22 2.72300 0.00002 -0.00013 0.00005 -0.00008 2.72292 D23 -1.33479 -0.00004 -0.00136 -0.00041 -0.00177 -1.33656 D24 -0.73217 0.00002 -0.00109 0.00004 -0.00105 -0.73322 D25 -0.00706 -0.00002 -0.00088 -0.00004 -0.00092 -0.00798 D26 0.72567 -0.00000 -0.00064 -0.00007 -0.00072 0.72495 D27 1.32406 -0.00001 -0.00010 -0.00006 -0.00017 1.32390 D28 -0.00305 0.00000 0.00005 -0.00004 0.00001 -0.00304 D29 -3.11284 -0.00000 0.00017 -0.00016 0.00001 -3.11283 D30 3.13519 -0.00000 0.00031 -0.00015 0.00016 3.13535 D31 0.02541 -0.00000 0.00043 -0.00028 0.00015 0.02557 D32 -2.75716 0.00001 -0.00012 0.00005 -0.00007 -2.75723 D33 2.77132 0.00001 -0.00009 0.00003 -0.00006 2.77127 D34 -0.73885 -0.00001 -0.00059 -0.00009 -0.00068 -0.73953 D35 0.01513 0.00002 -0.00098 0.00008 -0.00090 0.01423 D36 0.75273 -0.00001 -0.00094 -0.00006 -0.00100 0.75173 D37 1.40314 -0.00003 -0.00145 -0.00026 -0.00171 1.40143 D38 -1.39844 -0.00001 0.00011 0.00002 0.00014 -1.39831 D39 -0.00094 -0.00000 -0.00002 0.00001 -0.00001 -0.00095 D40 -3.10955 0.00000 -0.00042 0.00015 -0.00027 -3.10982 D41 3.10902 0.00000 -0.00013 0.00013 -0.00000 3.10901 D42 0.00041 0.00000 -0.00053 0.00027 -0.00027 0.00014 D43 2.76752 0.00000 0.00013 -0.00006 0.00007 2.76760 D44 -2.74853 0.00000 0.00017 -0.00008 0.00009 -2.74844 D45 -0.01916 -0.00001 -0.00004 -0.00010 -0.00014 -0.01930 D46 0.71830 0.00002 -0.00034 -0.00001 -0.00035 0.71796 D47 1.31792 -0.00002 -0.00105 -0.00023 -0.00128 1.31664 D48 -1.36921 0.00002 0.00102 0.00009 0.00111 -1.36810 D49 -0.76391 -0.00002 0.00032 -0.00013 0.00019 -0.76373 D50 0.00458 -0.00000 -0.00002 0.00003 0.00001 0.00459 D51 -3.12287 -0.00000 -0.00019 0.00005 -0.00013 -3.12300 D52 3.11298 -0.00000 0.00038 -0.00011 0.00027 3.11325 D53 -0.01446 -0.00000 0.00021 -0.00009 0.00013 -0.01433 D54 -2.76567 0.00000 -0.00008 0.00002 -0.00006 -2.76573 D55 2.74857 0.00000 -0.00007 0.00002 -0.00005 2.74852 D56 0.69403 0.00001 0.00008 0.00010 0.00018 0.69422 D57 1.22321 0.00002 0.00036 0.00015 0.00050 1.22371 D58 -1.27607 -0.00001 0.00006 0.00005 0.00011 -1.27596 D59 -0.74283 0.00000 0.00007 0.00002 0.00009 -0.74273 D60 -0.02766 -0.00003 0.00010 -0.00008 0.00002 -0.02764 D61 -2.73925 0.00000 0.00015 -0.00006 0.00009 -2.73916 D62 2.78856 0.00000 0.00016 -0.00007 0.00009 2.78865 D63 1.29693 0.00004 0.00104 0.00028 0.00132 1.29825 D64 -1.18231 -0.00001 -0.00101 -0.00019 -0.00121 -1.18352 D65 -0.66516 -0.00002 -0.00029 -0.00012 -0.00041 -0.66557 D66 0.04507 -0.00001 -0.00006 -0.00014 -0.00019 0.04487 D67 0.76074 -0.00002 0.00027 -0.00017 0.00011 0.76085 D68 0.00582 0.00000 -0.00024 -0.00003 -0.00027 0.00555 D69 -3.13293 -0.00000 -0.00038 0.00017 -0.00021 -3.13314 D70 3.11820 0.00003 0.00259 -0.00030 0.00229 3.12048 D71 -0.02056 0.00003 0.00244 -0.00009 0.00235 -0.01821 D72 -0.00640 -0.00000 0.00015 0.00006 0.00021 -0.00619 D73 3.12155 0.00001 0.00048 -0.00003 0.00045 3.12200 D74 -3.12016 -0.00003 -0.00253 0.00031 -0.00222 -3.12238 D75 0.00779 -0.00002 -0.00220 0.00022 -0.00198 0.00581 D76 -3.10999 -0.00004 -0.00173 0.00010 -0.00163 -3.11162 D77 0.05466 -0.00004 -0.00187 -0.00016 -0.00203 0.05263 D78 -0.00218 -0.00001 0.00154 -0.00021 0.00133 -0.00085 D79 -3.12072 -0.00001 0.00140 -0.00047 0.00092 -3.11979 D80 -1.53381 -0.00003 0.00003 -0.00004 -0.00001 -1.53382 D81 1.63084 -0.00003 -0.00011 -0.00031 -0.00042 1.63042 D82 -1.34853 0.00003 0.00066 0.00027 0.00092 -1.34761 D83 -0.73555 -0.00000 -0.00023 -0.00009 -0.00032 -0.73587 D84 -0.00853 -0.00001 -0.00045 -0.00015 -0.00060 -0.00913 D85 0.72579 -0.00002 -0.00059 -0.00021 -0.00080 0.72499 D86 1.33224 -0.00005 -0.00134 -0.00048 -0.00182 1.33043 D87 -2.80391 0.00001 0.00015 -0.00009 0.00005 -2.80386 D88 2.72246 0.00000 0.00000 -0.00002 -0.00002 2.72244 D89 -0.00306 -0.00000 0.00023 -0.00001 0.00022 -0.00283 D90 -3.11295 -0.00000 -0.00010 0.00016 0.00006 -3.11288 D91 3.13571 0.00000 0.00037 -0.00021 0.00016 3.13587 D92 0.02583 0.00000 0.00004 -0.00004 -0.00000 0.02583 D93 -0.74322 0.00000 0.00046 0.00005 0.00051 -0.74271 D94 0.01148 0.00000 0.00022 0.00003 0.00025 0.01172 D95 0.74836 -0.00000 0.00019 0.00001 0.00020 0.74856 D96 1.39860 -0.00001 -0.00049 -0.00009 -0.00057 1.39803 D97 -1.40267 0.00001 0.00099 0.00017 0.00116 -1.40151 D98 -2.75737 0.00000 0.00023 0.00006 0.00028 -2.75708 D99 2.77104 0.00003 0.00011 0.00014 0.00025 2.77129 D100 -0.00092 0.00000 -0.00014 0.00004 -0.00009 -0.00101 D101 -3.10919 -0.00000 -0.00013 0.00006 -0.00008 -3.10927 D102 3.10914 -0.00000 0.00020 -0.00013 0.00007 3.10921 D103 0.00087 -0.00000 0.00020 -0.00012 0.00008 0.00096 D104 -0.02015 -0.00001 0.00008 -0.00010 -0.00002 -0.02016 D105 0.71534 -0.00000 0.00031 -0.00007 0.00024 0.71558 D106 1.30502 -0.00000 0.00096 0.00002 0.00098 1.30600 D107 -1.36067 -0.00001 -0.00030 -0.00016 -0.00045 -1.36113 D108 -0.76342 -0.00000 0.00004 -0.00008 -0.00004 -0.76346 D109 2.76761 -0.00000 0.00011 -0.00012 -0.00001 2.76761 D110 -2.74867 0.00002 -0.00004 -0.00000 -0.00004 -2.74871 D111 0.00456 0.00000 -0.00001 -0.00006 -0.00008 0.00448 D112 -3.12293 -0.00001 -0.00035 0.00003 -0.00032 -3.12325 D113 3.11262 0.00000 -0.00002 -0.00007 -0.00009 3.11252 D114 -0.01487 -0.00000 -0.00036 0.00002 -0.00034 -0.01521 D115 0.69646 0.00000 -0.00041 0.00005 -0.00036 0.69610 D116 1.22121 0.00002 0.00054 0.00028 0.00083 1.22203 D117 -1.26614 -0.00002 -0.00152 -0.00015 -0.00167 -1.26781 D118 -0.73849 -0.00001 -0.00078 -0.00001 -0.00079 -0.73928 D119 -0.02492 -0.00001 -0.00067 0.00003 -0.00064 -0.02557 D120 -2.76574 0.00001 -0.00023 0.00013 -0.00010 -2.76584 D121 2.74875 -0.00002 0.00000 -0.00004 -0.00003 2.74872 D122 1.30729 0.00000 -0.00046 -0.00020 -0.00066 1.30663 D123 -1.18370 -0.00000 -0.00065 -0.00028 -0.00093 -1.18463 D124 -0.66255 -0.00001 -0.00054 -0.00026 -0.00080 -0.66335 D125 0.04816 -0.00002 -0.00049 -0.00027 -0.00076 0.04740 D126 0.76521 -0.00001 -0.00052 -0.00024 -0.00076 0.76445 D127 -2.73881 -0.00002 0.00043 -0.00027 0.00016 -2.73865 D128 2.78879 0.00001 0.00030 -0.00017 0.00013 2.78892 D129 -0.91934 -0.00002 -0.00683 0.00008 -0.00675 -0.92609 D130 1.15400 -0.00006 -0.00651 -0.00043 -0.00695 1.14705 D131 -3.03994 -0.00002 -0.00629 0.00007 -0.00622 -3.04616 D132 2.24535 -0.00001 -0.00696 -0.00019 -0.00714 2.23821 D133 -1.96450 -0.00005 -0.00664 -0.00070 -0.00734 -1.97184 D134 0.12475 -0.00001 -0.00642 -0.00019 -0.00661 0.11814 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.017671 0.001800 NO RMS Displacement 0.001999 0.001200 NO Predicted change in Energy=-1.045400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097694 -0.072456 0.032099 2 6 0 -0.089157 -0.012078 1.546289 3 6 0 1.222948 -0.027241 2.231266 4 6 0 2.531381 -0.038179 1.641189 5 6 0 3.485040 -0.023706 2.690952 6 6 0 2.783290 0.000275 3.930251 7 6 0 1.394238 0.002008 3.652324 8 1 0 0.587107 0.033626 4.365690 9 1 0 3.236224 0.043250 4.908143 10 1 0 4.557561 -0.002015 2.575037 11 1 0 2.755289 -0.051721 0.586440 12 8 0 -1.126618 0.024779 2.181495 13 1 0 -1.120796 0.025203 -0.325186 14 1 0 0.521696 0.718064 -0.398349 15 1 0 0.313068 -1.028246 -0.305943 16 6 0 3.451229 3.374678 2.666475 17 6 0 2.472922 3.377151 1.616535 18 6 0 1.187472 3.366168 2.216356 19 6 0 1.355667 3.353036 3.630659 20 6 0 2.744385 3.354476 3.911026 21 1 0 3.213484 3.330788 4.880938 22 1 0 0.560076 3.314433 4.357815 23 1 0 0.243113 3.339985 1.695068 24 1 0 2.674069 3.383290 0.557180 25 6 0 4.925619 3.358664 2.542394 26 8 0 5.636456 3.327198 3.529745 27 6 0 5.519703 3.413000 1.149845 28 1 0 5.101324 2.633999 0.508246 29 1 0 5.290003 4.376462 0.685190 30 1 0 6.599561 3.296213 1.215192 31 26 0 2.270182 1.673788 2.788760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515417 0.000000 3 C 2.565633 1.480217 0.000000 4 C 3.082592 2.622386 1.435377 0.000000 5 C 4.461822 3.753036 2.308330 1.418337 0.000000 6 C 4.847777 3.732878 2.306940 2.303203 1.424391 7 C 3.916303 2.576051 1.431642 2.310709 2.301380 8 H 4.388646 2.899731 2.227950 3.347874 3.347544 9 H 5.907978 4.728984 3.350212 3.343117 2.232113 10 H 5.304987 4.759245 3.352381 2.231319 1.078984 11 H 2.906412 3.002291 2.248137 1.078338 2.227621 12 O 2.384962 1.217033 2.350669 3.698223 4.639967 13 H 1.088085 2.137309 3.468621 4.148378 5.505743 14 H 1.092636 2.165148 2.821721 2.961495 4.344584 15 H 1.093861 2.150616 2.875296 3.113273 4.477934 16 C 5.605133 5.025859 4.089950 3.680343 3.398640 17 C 4.584571 4.249242 3.678344 3.415920 3.707369 18 C 4.271623 3.673052 3.393627 3.704928 4.122537 19 C 5.176474 4.213799 3.660900 4.103734 4.101179 20 C 5.904858 4.995460 4.070918 4.087498 3.667324 21 H 6.786546 5.762124 4.717981 4.723471 4.015272 22 H 5.533127 4.403618 4.016018 4.744061 4.740994 23 H 3.811348 3.371775 3.547647 4.080572 4.776641 24 H 4.461004 4.488015 4.066945 3.591919 4.101010 25 C 6.580869 6.123896 5.027020 4.252422 3.679370 26 O 7.528057 6.918634 5.693624 4.953170 4.069486 27 C 6.704693 6.583892 5.609531 4.591528 4.280866 28 H 5.880595 5.917799 5.009271 3.876687 3.799997 29 H 7.017597 6.995437 6.190629 5.292729 5.161633 30 H 7.589523 7.469495 6.402009 5.277285 4.785391 31 Fe 4.031796 3.154735 2.073884 2.077492 2.089721 6 7 8 9 10 6 C 0.000000 7 C 1.416585 0.000000 8 H 2.239183 1.077660 0.000000 9 H 1.078550 2.229730 2.704102 0.000000 10 H 2.232632 3.341733 4.355710 2.681672 0.000000 11 H 3.344332 3.354846 4.357869 4.349418 2.684245 12 O 4.283238 2.918659 2.776264 5.144837 5.697849 13 H 5.775054 4.706009 4.992126 6.809676 6.376188 14 H 4.936275 4.204999 4.813398 5.998575 5.064360 15 H 5.010509 4.230630 4.798628 6.072861 5.231531 16 C 3.664678 4.071610 4.717324 4.021158 3.554488 17 C 4.105229 4.086513 4.721579 4.746811 4.084509 18 C 4.100403 3.663650 4.010724 4.741823 4.778160 19 C 3.656346 3.351320 3.485604 4.015364 4.756346 20 C 3.354482 3.623378 3.986052 3.492903 4.042092 21 H 3.490155 3.987471 4.246717 3.287729 4.269812 22 H 4.013619 3.487937 3.280928 4.262074 5.491541 23 H 4.754178 4.037082 4.264102 5.490995 5.527908 24 H 4.778528 4.759302 5.484560 5.513871 4.368018 25 C 4.218352 4.996973 5.762201 4.409398 3.380932 26 O 4.401065 5.391505 6.086241 4.294811 3.627553 27 C 5.183175 5.909038 6.789133 5.540244 3.823509 28 H 4.901010 5.527666 6.482280 5.435961 3.393505 29 H 5.997086 6.566332 7.384005 6.389684 4.824837 30 H 5.727012 6.624710 7.531248 5.960846 4.110627 31 Fe 2.089719 2.075541 2.830119 2.843181 2.843606 11 12 13 14 15 11 H 0.000000 12 O 4.197529 0.000000 13 H 3.982589 2.506688 0.000000 14 H 2.559554 3.138978 1.784150 0.000000 15 H 2.777479 3.060867 1.779351 1.761155 0.000000 16 C 4.068302 5.693304 6.408777 5.003289 6.170013 17 C 3.591377 4.951189 5.283999 3.864942 5.269575 18 C 4.098370 4.064617 4.790572 3.780528 5.141736 19 C 4.776879 4.397626 5.732020 4.885845 5.981595 20 C 4.759745 5.390995 6.630926 5.519214 6.549991 21 H 5.485801 6.087132 7.537679 6.476335 7.370029 22 H 5.511191 4.289887 5.964467 5.418828 6.377344 23 H 4.363915 3.619858 4.114542 3.366671 4.805246 24 H 3.436095 5.325713 5.143571 3.556567 5.077495 25 C 4.490748 6.919149 7.476237 5.917371 6.973782 26 O 5.327406 7.646105 8.451279 6.956886 7.875332 27 C 4.468076 7.531131 7.599283 5.885546 6.996644 28 H 3.566944 6.956656 6.798177 5.046356 6.082955 29 H 5.103267 7.896145 7.813620 6.106937 7.413710 30 H 5.136382 8.445701 8.525033 6.796382 7.780411 31 Fe 2.839528 3.824428 4.890114 3.758759 4.550656 16 17 18 19 20 16 C 0.000000 17 C 1.435084 0.000000 18 C 2.308089 1.418551 0.000000 19 C 2.306837 2.303375 1.424330 0.000000 20 C 1.431413 2.310605 2.301309 1.416738 0.000000 21 H 2.227621 3.347672 3.347532 2.239459 1.077657 22 H 3.350078 3.343282 2.232073 1.078523 2.229895 23 H 3.352139 2.231500 1.078999 2.232590 3.341712 24 H 2.247927 1.078300 2.227808 3.344454 3.354707 25 C 1.479689 2.621695 3.752346 3.732145 2.575064 26 O 2.350044 3.697407 4.638962 4.282056 2.917223 27 C 2.565194 3.082525 4.461823 4.847394 3.915346 28 H 2.815914 2.947724 4.332660 4.929140 4.201566 29 H 2.882734 3.130810 4.493987 5.020178 4.234459 30 H 3.467618 4.146900 5.504356 5.773745 4.704604 31 Fe 2.074332 2.077658 2.089033 2.089260 2.075829 21 22 23 24 25 21 H 0.000000 22 H 2.704534 0.000000 23 H 4.355795 2.681668 0.000000 24 H 4.357592 4.349545 2.684439 0.000000 25 C 2.898442 4.728179 4.758589 3.001860 0.000000 26 O 2.774261 5.143491 5.696871 4.197025 1.217021 27 C 4.387079 5.907511 5.305185 2.906848 1.514953 28 H 4.813510 5.992087 5.050660 2.540747 2.166511 29 H 4.796839 6.081800 5.250260 2.801051 2.148929 30 H 4.990431 6.808215 6.374686 3.981212 2.137159 31 Fe 2.830667 2.842203 2.842777 2.839977 3.154497 26 27 28 29 30 26 O 0.000000 27 C 2.384307 0.000000 28 H 3.145845 1.092489 0.000000 29 H 3.051635 1.094041 1.761557 0.000000 30 H 2.507127 1.088119 1.784100 1.778422 0.000000 31 Fe 3.822908 4.033645 3.760068 4.566046 4.883841 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.340813 -0.290375 1.900734 2 6 0 -3.059402 -0.126179 0.420755 3 6 0 -1.912997 0.722517 0.025136 4 6 0 -0.968721 1.390159 0.875374 5 6 0 -0.033377 2.062258 0.047670 6 6 0 -0.383333 1.816502 -1.311015 7 6 0 -1.534568 0.991249 -1.329181 8 1 0 -2.047340 0.607277 -2.195772 9 1 0 0.157708 2.172345 -2.173523 10 1 0 0.816643 2.635227 0.384389 11 1 0 -0.964762 1.382590 1.953678 12 8 0 -3.765263 -0.655434 -0.417588 13 1 0 -4.156816 -0.997591 2.034574 14 1 0 -2.454843 -0.642144 2.434745 15 1 0 -3.622533 0.672584 2.336482 16 6 0 1.912646 -0.723598 -0.004785 17 6 0 0.967467 -1.423441 0.817603 18 6 0 0.030318 -2.058918 -0.036919 19 6 0 0.380556 -1.758405 -1.384413 20 6 0 1.533756 -0.935585 -1.368767 21 1 0 2.047654 -0.517492 -2.218738 22 1 0 -0.161677 -2.076852 -2.260647 23 1 0 -0.820835 -2.643479 0.276238 24 1 0 0.963986 -1.460519 1.895259 25 6 0 3.060083 0.106184 0.424552 26 8 0 3.765090 0.669717 -0.391863 27 6 0 3.345455 0.206268 1.909015 28 1 0 2.457018 0.514759 2.464932 29 1 0 3.649151 -0.771040 2.295748 30 1 0 4.149444 0.920944 2.072857 31 26 0 0.000237 0.008358 -0.336122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8801242 0.3442604 0.3346073 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.1040959636 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000557 0.000008 -0.000064 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -1956.30581753 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003180 0.000000198 0.000000737 2 6 -0.000016287 0.000027761 0.000004614 3 6 0.000029033 -0.000021550 0.000037042 4 6 0.000006346 -0.000006782 -0.000040174 5 6 0.000005489 0.000038705 -0.000013105 6 6 0.000061714 -0.000018064 -0.000023862 7 6 0.000018558 -0.000030172 -0.000054019 8 1 0.000005077 -0.000001120 0.000009073 9 1 -0.000008545 0.000012789 -0.000001784 10 1 -0.000001014 -0.000008169 -0.000010675 11 1 -0.000005162 0.000014364 -0.000003492 12 8 0.000004922 -0.000006904 -0.000004136 13 1 -0.000002109 0.000002395 -0.000000754 14 1 -0.000001219 0.000002473 -0.000000657 15 1 -0.000003610 0.000000456 -0.000003095 16 6 -0.000040012 -0.000023485 0.000033653 17 6 -0.000249264 0.000014282 -0.000022677 18 6 0.000073698 0.000056703 -0.000116195 19 6 0.000103685 0.000050386 0.000001385 20 6 -0.000170723 -0.000023627 0.000037938 21 1 -0.000027330 -0.000009536 0.000013839 22 1 0.000001309 0.000006089 0.000013617 23 1 0.000009116 0.000000510 -0.000008594 24 1 0.000003679 -0.000023561 -0.000018197 25 6 0.000162483 -0.000070981 0.000103502 26 8 0.000106479 0.000007805 0.000108471 27 6 0.000175265 0.000083545 -0.000249486 28 1 -0.000051737 -0.000006076 0.000019763 29 1 -0.000048646 -0.000065541 -0.000030871 30 1 0.000005875 0.000006265 0.000052104 31 26 -0.000150247 -0.000009157 0.000166034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249486 RMS 0.000064002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342364 RMS 0.000033544 Search for a local minimum. Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.84D-06 DEPred=-1.05D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 1.4270D+00 5.7948D-02 Trust test= 1.76D+00 RLast= 1.93D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00129 0.00496 0.00616 0.00987 0.01090 Eigenvalues --- 0.02823 0.03000 0.03125 0.03146 0.03213 Eigenvalues --- 0.03254 0.03351 0.03407 0.03417 0.03505 Eigenvalues --- 0.03561 0.03600 0.03665 0.03711 0.03767 Eigenvalues --- 0.03791 0.03817 0.03850 0.03908 0.04023 Eigenvalues --- 0.04308 0.04406 0.04674 0.04788 0.05329 Eigenvalues --- 0.05566 0.05620 0.06075 0.07208 0.07368 Eigenvalues --- 0.08018 0.08264 0.11067 0.11659 0.12145 Eigenvalues --- 0.12609 0.13102 0.13757 0.13856 0.14419 Eigenvalues --- 0.15663 0.15781 0.16001 0.16006 0.16060 Eigenvalues --- 0.16165 0.16869 0.17222 0.20722 0.22956 Eigenvalues --- 0.24989 0.25051 0.27652 0.28838 0.29178 Eigenvalues --- 0.30244 0.30735 0.30884 0.34083 0.34371 Eigenvalues --- 0.34477 0.34522 0.34666 0.34782 0.34810 Eigenvalues --- 0.34872 0.35002 0.35027 0.35484 0.35940 Eigenvalues --- 0.36133 0.36136 0.36140 0.36180 0.36189 Eigenvalues --- 0.36209 0.36287 0.36691 0.38428 0.64371 Eigenvalues --- 0.96394 1.00184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.01482024D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.35502 -1.55163 0.19661 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00230257 RMS(Int)= 0.00000950 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86372 0.00000 -0.00002 0.00001 -0.00001 2.86372 R2 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R3 2.06478 0.00000 -0.00001 -0.00000 -0.00001 2.06477 R4 2.06710 0.00000 0.00001 0.00000 0.00001 2.06711 R5 2.79721 0.00001 -0.00001 0.00001 -0.00000 2.79720 R6 2.29986 -0.00001 0.00000 -0.00001 -0.00001 2.29985 R7 2.71247 0.00001 -0.00001 0.00001 -0.00000 2.71247 R8 2.70541 -0.00001 0.00007 -0.00005 0.00002 2.70543 R9 3.91907 -0.00000 0.00005 -0.00001 0.00005 3.91912 R10 2.68027 -0.00000 -0.00005 0.00002 -0.00003 2.68024 R11 2.03776 0.00000 0.00000 0.00000 0.00000 2.03776 R12 3.92589 0.00000 0.00000 -0.00000 0.00000 3.92589 R13 2.69171 -0.00000 0.00001 -0.00001 -0.00000 2.69171 R14 2.03898 0.00000 -0.00000 0.00000 0.00000 2.03899 R15 3.94900 -0.00001 -0.00005 -0.00008 -0.00012 3.94888 R16 2.67696 0.00002 -0.00003 0.00002 -0.00001 2.67695 R17 2.03816 -0.00000 0.00000 -0.00000 -0.00000 2.03816 R18 3.94900 -0.00001 0.00000 -0.00004 -0.00003 3.94896 R19 2.03648 0.00000 0.00000 0.00000 0.00000 2.03648 R20 3.92220 -0.00001 0.00003 0.00004 0.00007 3.92227 R21 2.71192 0.00012 0.00006 0.00014 0.00020 2.71211 R22 2.70498 0.00008 0.00014 0.00005 0.00020 2.70517 R23 2.79621 0.00034 0.00026 0.00018 0.00043 2.79664 R24 3.91992 0.00000 0.00021 -0.00032 -0.00011 3.91981 R25 2.68067 -0.00010 -0.00001 -0.00011 -0.00012 2.68056 R26 2.03769 0.00002 0.00006 0.00000 0.00007 2.03776 R27 3.92620 -0.00001 0.00025 -0.00017 0.00008 3.92629 R28 2.69159 0.00005 0.00008 0.00001 0.00009 2.69168 R29 2.03901 -0.00000 0.00000 -0.00000 -0.00000 2.03901 R30 3.94770 0.00004 -0.00036 0.00031 -0.00005 3.94765 R31 2.67725 -0.00007 -0.00005 -0.00008 -0.00013 2.67711 R32 2.03811 0.00001 -0.00001 0.00001 0.00001 2.03812 R33 3.94813 0.00003 -0.00038 0.00030 -0.00008 3.94805 R34 2.03648 -0.00000 -0.00002 0.00001 -0.00001 2.03647 R35 3.92275 -0.00000 0.00009 -0.00010 -0.00001 3.92274 R36 2.29984 0.00015 0.00014 -0.00006 0.00008 2.29991 R37 2.86285 0.00022 -0.00094 0.00058 -0.00036 2.86249 R38 2.06450 0.00001 0.00025 -0.00003 0.00022 2.06473 R39 2.06744 -0.00003 0.00006 -0.00008 -0.00003 2.06741 R40 2.05625 0.00001 -0.00000 -0.00001 -0.00001 2.05623 A1 1.90691 -0.00000 0.00003 -0.00001 0.00002 1.90693 A2 1.94080 0.00000 0.00011 -0.00002 0.00010 1.94089 A3 1.91929 0.00000 -0.00015 0.00005 -0.00011 1.91918 A4 1.91636 -0.00000 0.00004 -0.00001 0.00003 1.91639 A5 1.90714 -0.00000 -0.00002 -0.00001 -0.00003 1.90711 A6 1.87293 -0.00000 -0.00002 0.00000 -0.00001 1.87292 A7 2.05665 0.00000 -0.00004 0.00001 -0.00003 2.05662 A8 2.11520 -0.00000 -0.00000 0.00001 0.00000 2.11521 A9 2.11113 0.00000 0.00005 -0.00003 0.00002 2.11115 A10 2.23683 -0.00001 0.00008 -0.00002 0.00005 2.23689 A11 2.17145 0.00001 -0.00002 0.00000 -0.00002 2.17143 A12 2.16954 -0.00000 0.00076 -0.00020 0.00056 2.17010 A13 1.87460 0.00000 -0.00003 0.00001 -0.00002 1.87458 A14 1.88448 -0.00000 0.00002 -0.00002 0.00000 1.88449 A15 2.20369 0.00001 -0.00008 0.00003 -0.00004 2.20364 A16 2.19501 -0.00001 0.00006 -0.00002 0.00004 2.19505 A17 2.18555 -0.00000 0.00012 -0.00012 -0.00000 2.18555 A18 1.88901 0.00001 0.00002 0.00001 0.00002 1.88903 A19 2.20067 -0.00000 0.00006 -0.00004 0.00002 2.20069 A20 2.19302 -0.00001 -0.00008 0.00003 -0.00004 2.19298 A21 2.17313 -0.00000 -0.00000 -0.00002 -0.00002 2.17311 A22 1.88853 -0.00001 -0.00001 -0.00001 -0.00002 1.88851 A23 2.19276 0.00001 -0.00003 0.00003 -0.00001 2.19276 A24 2.20139 0.00000 0.00005 -0.00002 0.00003 2.20142 A25 2.17301 -0.00000 0.00023 -0.00013 0.00010 2.17311 A26 1.88814 0.00000 0.00000 0.00001 0.00001 1.88815 A27 2.17493 -0.00000 -0.00007 0.00003 -0.00004 2.17489 A28 2.22002 0.00000 0.00007 -0.00004 0.00003 2.22005 A29 2.17472 -0.00000 0.00013 -0.00002 0.00011 2.17483 A30 1.87497 -0.00007 -0.00007 -0.00008 -0.00016 1.87481 A31 2.23691 0.00003 0.00003 0.00004 0.00006 2.23697 A32 2.17098 0.00003 0.00012 0.00003 0.00015 2.17114 A33 2.16928 -0.00000 0.00232 -0.00045 0.00187 2.17115 A34 1.88428 0.00002 0.00007 0.00002 0.00009 1.88437 A35 2.20385 -0.00001 0.00022 -0.00011 0.00011 2.20397 A36 2.19505 -0.00002 -0.00029 0.00009 -0.00020 2.19485 A37 2.18605 -0.00001 0.00016 -0.00021 -0.00005 2.18600 A38 1.88907 0.00001 -0.00004 0.00001 -0.00003 1.88904 A39 2.20062 -0.00002 -0.00001 -0.00002 -0.00004 2.20058 A40 2.19303 0.00001 0.00006 0.00001 0.00007 2.19309 A41 2.17284 0.00001 -0.00005 0.00003 -0.00002 2.17282 A42 1.88835 0.00002 0.00004 0.00002 0.00005 1.88840 A43 2.19283 0.00001 -0.00008 0.00004 -0.00003 2.19280 A44 2.20147 -0.00002 0.00004 -0.00006 -0.00002 2.20145 A45 2.17221 0.00001 -0.00012 0.00010 -0.00002 2.17219 A46 1.88809 0.00002 0.00002 0.00003 0.00005 1.88813 A47 2.17473 -0.00002 -0.00013 0.00007 -0.00006 2.17467 A48 2.22028 -0.00000 0.00012 -0.00011 0.00001 2.22029 A49 2.17514 -0.00001 0.00037 -0.00012 0.00024 2.17538 A50 2.11091 0.00005 -0.00081 0.00035 -0.00046 2.11046 A51 2.05718 -0.00004 0.00036 -0.00031 0.00005 2.05723 A52 2.11486 -0.00000 0.00046 -0.00004 0.00041 2.11527 A53 1.94344 -0.00007 -0.00038 -0.00036 -0.00074 1.94270 A54 1.91734 0.00005 0.00133 -0.00012 0.00121 1.91855 A55 1.90722 -0.00005 0.00002 -0.00015 -0.00013 1.90710 A56 1.87351 -0.00002 -0.00080 0.00015 -0.00065 1.87286 A57 1.91643 0.00006 -0.00033 0.00019 -0.00014 1.91628 A58 1.90539 0.00004 0.00016 0.00031 0.00047 1.90586 A59 1.17528 0.00000 -0.00001 0.00001 0.00001 1.17528 A60 1.17448 0.00000 0.00000 0.00001 0.00001 1.17448 A61 2.80599 0.00001 0.00011 0.00003 0.00015 2.80613 A62 2.17737 -0.00001 0.00034 -0.00002 0.00032 2.17769 A63 1.90615 -0.00000 0.00031 0.00003 0.00034 1.90649 A64 2.14902 -0.00000 0.00023 -0.00001 0.00022 2.14924 A65 2.75122 -0.00003 0.00006 -0.00008 -0.00002 2.75121 A66 1.17118 0.00000 -0.00000 0.00001 0.00001 1.17119 A67 1.18007 0.00000 -0.00001 -0.00001 -0.00002 1.18006 A68 2.17919 -0.00000 -0.00029 -0.00002 -0.00031 2.17888 A69 1.93015 -0.00001 -0.00038 -0.00005 -0.00043 1.92972 A70 2.19124 -0.00002 -0.00041 -0.00003 -0.00044 2.19080 A71 2.79331 -0.00001 -0.00013 -0.00006 -0.00019 2.79312 A72 2.78505 0.00003 -0.00002 0.00008 0.00007 2.78512 A73 1.17075 0.00000 -0.00001 0.00000 -0.00000 1.17074 A74 1.90955 -0.00002 -0.00063 -0.00008 -0.00071 1.90884 A75 2.19301 0.00001 -0.00091 -0.00005 -0.00096 2.19205 A76 2.81316 -0.00002 -0.00086 -0.00006 -0.00093 2.81224 A77 2.75506 0.00001 0.00052 0.00009 0.00061 2.75567 A78 2.15338 0.00002 0.00002 0.00006 0.00008 2.15345 A79 2.15203 -0.00002 -0.00066 -0.00008 -0.00074 2.15129 A80 2.79576 0.00001 -0.00097 -0.00002 -0.00100 2.79476 A81 2.75369 0.00002 0.00100 0.00008 0.00108 2.75477 A82 2.13061 0.00001 0.00067 0.00010 0.00077 2.13138 A83 1.87233 -0.00000 0.00005 0.00001 0.00006 1.87239 A84 2.75256 -0.00001 -0.00042 -0.00005 -0.00047 2.75209 A85 2.78271 -0.00002 0.00086 0.00000 0.00086 2.78357 A86 2.15053 0.00001 0.00088 0.00008 0.00096 2.15149 A87 1.87026 0.00001 0.00060 0.00008 0.00068 1.87093 A88 2.12188 -0.00002 0.00006 -0.00003 0.00003 2.12191 A89 1.17522 0.00001 0.00007 0.00002 0.00009 1.17531 A90 1.17442 0.00000 0.00006 0.00001 0.00007 1.17449 A91 1.17137 -0.00001 0.00002 -0.00004 -0.00002 1.17135 A92 1.17986 0.00002 -0.00005 0.00005 0.00001 1.17987 A93 1.17083 -0.00000 0.00007 -0.00005 0.00002 1.17086 D1 -3.06495 -0.00000 0.00091 -0.00032 0.00058 -3.06437 D2 0.09801 0.00000 0.00081 0.00012 0.00094 0.09894 D3 -0.94689 -0.00000 0.00106 -0.00036 0.00070 -0.94619 D4 2.21607 0.00000 0.00096 0.00009 0.00105 2.21712 D5 1.12512 -0.00000 0.00101 -0.00033 0.00067 1.12579 D6 -1.99511 0.00000 0.00091 0.00011 0.00103 -1.99408 D7 0.04885 0.00000 0.00064 -0.00006 0.00058 0.04943 D8 -3.12289 0.00000 0.00174 -0.00033 0.00141 -3.12148 D9 1.62687 -0.00000 0.00127 -0.00023 0.00104 1.62791 D10 -3.11406 -0.00000 0.00073 -0.00051 0.00022 -3.11384 D11 -0.00262 -0.00000 0.00183 -0.00077 0.00106 -0.00156 D12 -1.53604 -0.00001 0.00136 -0.00068 0.00069 -1.53535 D13 3.12135 -0.00001 0.00094 -0.00028 0.00066 3.12201 D14 -0.01703 0.00000 0.00079 -0.00010 0.00069 -0.01633 D15 0.00582 -0.00000 -0.00001 -0.00005 -0.00006 0.00576 D16 -3.13255 0.00001 -0.00016 0.00013 -0.00003 -3.13258 D17 -3.12317 0.00001 -0.00091 0.00027 -0.00063 -3.12380 D18 0.00487 0.00000 -0.00075 0.00020 -0.00055 0.00431 D19 -0.00642 0.00000 0.00000 0.00005 0.00005 -0.00636 D20 3.12162 0.00000 0.00016 -0.00002 0.00014 3.12176 D21 -2.80358 0.00001 -0.00008 0.00002 -0.00006 -2.80363 D22 2.72292 0.00001 -0.00008 0.00001 -0.00007 2.72285 D23 -1.33656 -0.00004 -0.00216 -0.00020 -0.00236 -1.33892 D24 -0.73322 0.00002 -0.00122 -0.00003 -0.00125 -0.73447 D25 -0.00798 -0.00001 -0.00110 -0.00006 -0.00116 -0.00914 D26 0.72495 -0.00000 -0.00086 -0.00010 -0.00096 0.72399 D27 1.32390 -0.00002 -0.00018 -0.00009 -0.00027 1.32363 D28 -0.00304 0.00000 0.00001 0.00003 0.00005 -0.00300 D29 -3.11283 0.00000 -0.00002 0.00002 0.00000 -3.11283 D30 3.13535 -0.00001 0.00016 -0.00015 0.00001 3.13536 D31 0.02557 -0.00001 0.00013 -0.00016 -0.00003 0.02554 D32 -2.75723 0.00001 -0.00007 0.00004 -0.00004 -2.75727 D33 2.77127 0.00001 -0.00006 0.00003 -0.00003 2.77124 D34 -0.73953 -0.00001 -0.00084 -0.00006 -0.00090 -0.74043 D35 0.01423 0.00003 -0.00105 0.00002 -0.00103 0.01320 D36 0.75173 -0.00001 -0.00119 -0.00006 -0.00126 0.75047 D37 1.40143 -0.00003 -0.00203 -0.00023 -0.00226 1.39917 D38 -1.39831 -0.00001 0.00009 0.00001 0.00010 -1.39820 D39 -0.00095 0.00000 -0.00001 0.00000 -0.00001 -0.00096 D40 -3.10982 0.00000 -0.00030 0.00014 -0.00016 -3.10998 D41 3.10901 0.00000 0.00002 0.00001 0.00003 3.10905 D42 0.00014 0.00001 -0.00026 0.00015 -0.00011 0.00003 D43 2.76760 0.00000 0.00008 -0.00004 0.00003 2.76763 D44 -2.74844 -0.00000 0.00009 -0.00006 0.00003 -2.74842 D45 -0.01930 -0.00001 -0.00021 -0.00009 -0.00030 -0.01960 D46 0.71796 0.00002 -0.00043 -0.00003 -0.00046 0.71750 D47 1.31664 -0.00002 -0.00156 -0.00023 -0.00178 1.31486 D48 -1.36810 0.00002 0.00128 0.00008 0.00136 -1.36674 D49 -0.76373 -0.00003 0.00016 -0.00010 0.00005 -0.76368 D50 0.00459 -0.00000 0.00001 -0.00003 -0.00003 0.00456 D51 -3.12300 0.00000 -0.00015 0.00004 -0.00011 -3.12311 D52 3.11325 -0.00001 0.00029 -0.00018 0.00012 3.11337 D53 -0.01433 -0.00000 0.00013 -0.00010 0.00003 -0.01430 D54 -2.76573 0.00000 -0.00007 0.00004 -0.00003 -2.76576 D55 2.74852 0.00000 -0.00006 0.00004 -0.00002 2.74849 D56 0.69422 0.00000 0.00020 0.00004 0.00024 0.69446 D57 1.22371 0.00002 0.00056 0.00014 0.00070 1.22441 D58 -1.27596 -0.00000 0.00015 0.00009 0.00025 -1.27571 D59 -0.74273 0.00000 0.00009 0.00002 0.00011 -0.74262 D60 -0.02764 -0.00003 -0.00002 -0.00005 -0.00008 -0.02772 D61 -2.73916 0.00000 0.00009 -0.00004 0.00005 -2.73911 D62 2.78865 0.00000 0.00010 -0.00006 0.00004 2.78870 D63 1.29825 0.00003 0.00158 0.00011 0.00168 1.29993 D64 -1.18352 -0.00000 -0.00141 -0.00021 -0.00163 -1.18515 D65 -0.66557 -0.00002 -0.00050 -0.00009 -0.00059 -0.66616 D66 0.04487 -0.00001 -0.00026 -0.00013 -0.00039 0.04448 D67 0.76085 -0.00003 0.00009 -0.00013 -0.00004 0.76081 D68 0.00555 0.00000 -0.00031 0.00004 -0.00027 0.00528 D69 -3.13314 0.00001 -0.00020 0.00020 0.00000 -3.13314 D70 3.12048 0.00000 0.00266 -0.00040 0.00226 3.12274 D71 -0.01821 0.00001 0.00277 -0.00025 0.00253 -0.01568 D72 -0.00619 -0.00000 0.00025 -0.00002 0.00023 -0.00596 D73 3.12200 -0.00000 0.00052 -0.00012 0.00040 3.12240 D74 -3.12238 0.00000 -0.00259 0.00040 -0.00218 -3.12456 D75 0.00581 -0.00000 -0.00231 0.00030 -0.00201 0.00380 D76 -3.11162 -0.00002 -0.00174 0.00010 -0.00163 -3.11325 D77 0.05263 -0.00002 -0.00225 0.00020 -0.00205 0.05058 D78 -0.00085 -0.00003 0.00170 -0.00041 0.00128 0.00043 D79 -3.11979 -0.00002 0.00119 -0.00032 0.00087 -3.11892 D80 -1.53382 -0.00003 0.00015 -0.00021 -0.00005 -1.53388 D81 1.63042 -0.00003 -0.00036 -0.00011 -0.00047 1.62995 D82 -1.34761 0.00003 0.00112 0.00012 0.00124 -1.34637 D83 -0.73587 -0.00000 -0.00040 -0.00004 -0.00044 -0.73630 D84 -0.00913 -0.00001 -0.00075 -0.00007 -0.00082 -0.00995 D85 0.72499 -0.00002 -0.00098 -0.00009 -0.00107 0.72392 D86 1.33043 -0.00004 -0.00222 -0.00023 -0.00245 1.32798 D87 -2.80386 0.00001 0.00004 -0.00002 0.00002 -2.80383 D88 2.72244 0.00000 -0.00004 0.00005 0.00001 2.72245 D89 -0.00283 -0.00000 0.00026 -0.00005 0.00021 -0.00262 D90 -3.11288 0.00000 0.00010 0.00007 0.00018 -3.11271 D91 3.13587 -0.00001 0.00015 -0.00021 -0.00006 3.13582 D92 0.02583 -0.00000 -0.00001 -0.00008 -0.00009 0.02573 D93 -0.74271 -0.00001 0.00059 -0.00018 0.00042 -0.74230 D94 0.01172 -0.00001 0.00028 -0.00020 0.00008 0.01181 D95 0.74856 -0.00001 0.00023 -0.00020 0.00003 0.74858 D96 1.39803 -0.00002 -0.00065 -0.00030 -0.00094 1.39708 D97 -1.40151 0.00001 0.00134 -0.00004 0.00131 -1.40020 D98 -2.75708 -0.00000 0.00035 -0.00015 0.00020 -2.75688 D99 2.77129 0.00003 0.00033 -0.00010 0.00023 2.77152 D100 -0.00101 0.00000 -0.00011 0.00004 -0.00007 -0.00108 D101 -3.10927 0.00000 -0.00008 0.00004 -0.00005 -3.10931 D102 3.10921 -0.00000 0.00005 -0.00009 -0.00004 3.10917 D103 0.00096 -0.00000 0.00007 -0.00009 -0.00002 0.00094 D104 -0.02016 -0.00001 -0.00007 -0.00006 -0.00013 -0.02029 D105 0.71558 -0.00000 0.00024 -0.00002 0.00022 0.71580 D106 1.30600 0.00000 0.00114 0.00010 0.00124 1.30724 D107 -1.36113 -0.00001 -0.00061 -0.00014 -0.00074 -1.36187 D108 -0.76346 -0.00000 -0.00009 -0.00004 -0.00013 -0.76359 D109 2.76761 0.00000 -0.00003 -0.00003 -0.00007 2.76754 D110 -2.74871 0.00002 -0.00005 0.00003 -0.00001 -2.74873 D111 0.00448 0.00000 -0.00009 -0.00001 -0.00010 0.00438 D112 -3.12325 0.00000 -0.00037 0.00009 -0.00028 -3.12353 D113 3.11252 0.00000 -0.00011 -0.00001 -0.00012 3.11240 D114 -0.01521 0.00000 -0.00040 0.00010 -0.00030 -0.01551 D115 0.69610 0.00000 -0.00044 0.00005 -0.00039 0.69571 D116 1.22203 0.00003 0.00097 0.00024 0.00121 1.22324 D117 -1.26781 -0.00002 -0.00198 -0.00013 -0.00212 -1.26993 D118 -0.73928 -0.00001 -0.00095 -0.00001 -0.00096 -0.74024 D119 -0.02557 -0.00000 -0.00077 0.00002 -0.00075 -0.02632 D120 -2.76584 0.00002 -0.00009 0.00010 0.00001 -2.76583 D121 2.74872 -0.00002 -0.00005 0.00000 -0.00004 2.74867 D122 1.30663 0.00000 -0.00084 -0.00013 -0.00097 1.30566 D123 -1.18463 -0.00000 -0.00109 -0.00020 -0.00129 -1.18592 D124 -0.66335 -0.00001 -0.00098 -0.00019 -0.00118 -0.66453 D125 0.04740 -0.00002 -0.00095 -0.00019 -0.00114 0.04625 D126 0.76445 -0.00001 -0.00095 -0.00018 -0.00112 0.76332 D127 -2.73865 -0.00003 0.00013 -0.00015 -0.00002 -2.73868 D128 2.78892 0.00001 0.00012 -0.00010 0.00002 2.78894 D129 -0.92609 -0.00001 -0.00837 -0.00022 -0.00860 -0.93468 D130 1.14705 -0.00005 -0.00875 -0.00034 -0.00909 1.13796 D131 -3.04616 -0.00001 -0.00773 -0.00012 -0.00785 -3.05401 D132 2.23821 -0.00000 -0.00887 -0.00013 -0.00900 2.22921 D133 -1.97184 -0.00005 -0.00924 -0.00025 -0.00949 -1.98133 D134 0.11814 -0.00000 -0.00822 -0.00003 -0.00825 0.10989 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.019652 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-9.948856D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099692 -0.073722 0.032529 2 6 0 -0.090328 -0.012225 1.546665 3 6 0 1.222167 -0.026935 2.230902 4 6 0 2.530299 -0.037712 1.640158 5 6 0 3.484484 -0.023674 2.689430 6 6 0 2.783393 -0.000185 3.929111 7 6 0 1.394203 0.001690 3.651894 8 1 0 0.587415 0.032938 4.365666 9 1 0 3.236855 0.042253 4.906781 10 1 0 4.556948 -0.001986 2.572999 11 1 0 2.753629 -0.050840 0.585282 12 8 0 -1.127442 0.024774 2.182425 13 1 0 -1.122913 0.024307 -0.324319 14 1 0 0.520030 0.715985 -0.398921 15 1 0 0.310232 -1.030093 -0.304905 16 6 0 3.452151 3.373783 2.666928 17 6 0 2.474148 3.377190 1.616564 18 6 0 1.188480 3.366899 2.215781 19 6 0 1.356081 3.353556 3.630198 20 6 0 2.744600 3.354079 3.911204 21 1 0 3.213238 3.330256 4.881330 22 1 0 0.560135 3.315393 4.356994 23 1 0 0.244359 3.341331 1.694033 24 1 0 2.675565 3.383246 0.557224 25 6 0 4.926838 3.359450 2.543426 26 8 0 5.636881 3.328602 3.531417 27 6 0 5.521414 3.414145 1.151307 28 1 0 5.110103 2.628737 0.512758 29 1 0 5.283593 4.373226 0.681738 30 1 0 6.602147 3.306612 1.217957 31 26 0 2.269825 1.673807 2.788563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515414 0.000000 3 C 2.565608 1.480216 0.000000 4 C 3.082633 2.622418 1.435376 0.000000 5 C 4.461832 3.753042 2.308319 1.418322 0.000000 6 C 4.847777 3.732890 2.306958 2.303208 1.424390 7 C 3.916276 2.576046 1.431654 2.310703 2.301359 8 H 4.388572 2.899679 2.227938 3.347862 3.347533 9 H 5.907989 4.729006 3.350236 3.343118 2.232109 10 H 5.305039 4.759269 3.352376 2.231317 1.078984 11 H 2.906459 3.002306 2.248114 1.078338 2.227628 12 O 2.384958 1.217031 2.350677 3.698246 4.639963 13 H 1.088085 2.137322 3.468599 4.148370 5.505732 14 H 1.092630 2.165209 2.821506 2.960926 4.344306 15 H 1.093867 2.150538 2.875459 3.113966 4.478258 16 C 5.607222 5.026848 4.089968 3.679995 3.397685 17 C 4.587223 4.250830 3.678714 3.415445 3.706439 18 C 4.273622 3.674444 3.394035 3.704483 4.122130 19 C 5.177715 4.214462 3.661104 4.103626 4.101319 20 C 5.906263 4.995985 4.070931 4.087520 3.667339 21 H 6.787742 5.762440 4.718037 4.723855 4.015824 22 H 5.533757 4.403872 4.016181 4.744055 4.741514 23 H 3.813339 3.373436 3.548176 4.079994 4.776241 24 H 4.464077 4.489808 4.067297 3.591212 4.099726 25 C 6.584625 6.126474 5.028904 4.254410 3.680657 26 O 7.531686 6.921076 5.695672 4.955783 4.071795 27 C 6.709226 6.586955 5.611603 4.593589 4.281765 28 H 5.888622 5.923524 5.012053 3.877676 3.796818 29 H 7.012601 6.989943 6.185185 5.287303 5.157553 30 H 7.599115 7.477429 6.409585 5.286086 4.793314 31 Fe 4.032889 3.155207 2.073908 2.077493 2.089656 6 7 8 9 10 6 C 0.000000 7 C 1.416581 0.000000 8 H 2.239195 1.077661 0.000000 9 H 1.078549 2.229743 2.704150 0.000000 10 H 2.232609 3.341704 4.355694 2.681630 0.000000 11 H 3.344346 3.354834 4.357844 4.349429 2.684282 12 O 4.283242 2.918658 2.776209 5.144853 5.697855 13 H 5.775075 4.706023 4.992119 6.809721 6.376203 14 H 4.936352 4.205175 4.813769 5.998794 5.064040 15 H 5.010401 4.230346 4.798030 6.072620 5.232010 16 C 3.663878 4.071402 4.717379 4.020247 3.553198 17 C 4.104895 4.086911 4.722429 4.746478 4.083093 18 C 4.100793 3.664610 4.012303 4.742425 4.777402 19 C 3.657068 3.352153 3.486870 4.016429 4.756352 20 C 3.354537 3.623441 3.986221 3.493091 4.042100 21 H 3.490463 3.987449 4.246547 3.288187 4.270572 22 H 4.014850 3.489049 3.282580 4.263865 5.492009 23 H 4.754787 4.038386 4.266236 5.491876 5.527095 24 H 4.777955 4.759599 5.485358 5.513250 4.366091 25 C 4.219198 4.998276 5.763404 4.409681 3.381855 26 O 4.402429 5.392882 6.087239 4.295561 3.630101 27 C 5.183687 5.910301 6.790361 5.540077 3.823788 28 H 4.898600 5.528423 6.483655 5.431980 3.386928 29 H 5.993593 6.561974 7.379940 6.387289 4.821552 30 H 5.733075 6.630930 7.536711 5.965622 4.118956 31 Fe 2.089701 2.075578 2.830230 2.843231 2.843534 11 12 13 14 15 11 H 0.000000 12 O 4.197534 0.000000 13 H 3.982536 2.506748 0.000000 14 H 2.558445 3.139312 1.784165 0.000000 15 H 2.778769 3.060467 1.779337 1.761148 0.000000 16 C 4.068074 5.694144 6.410753 5.006061 6.172323 17 C 3.590688 4.952811 5.286558 3.868173 5.272449 18 C 4.097458 4.066251 4.792448 3.782966 5.143803 19 C 4.776460 4.398263 5.733020 4.887695 5.982910 20 C 4.759760 5.391257 6.632096 5.521361 6.551541 21 H 5.486263 6.087019 7.538586 6.478335 7.371371 22 H 5.510786 4.290086 5.964779 5.420079 6.378009 23 H 4.362635 3.622142 4.116531 3.368811 4.807228 24 H 3.435088 5.327614 5.146651 3.560172 5.080908 25 C 4.493022 6.921321 7.479748 5.921593 6.978118 26 O 5.330430 7.647949 8.454577 6.960997 7.879643 27 C 4.470698 7.533812 7.603654 5.890426 7.002016 28 H 3.569084 6.962426 6.806926 5.055546 6.090515 29 H 5.097291 7.890657 7.808237 6.102030 7.409699 30 H 5.146246 8.452644 8.533973 6.805717 7.791939 31 Fe 2.839529 3.824674 4.890966 3.760220 4.551990 16 17 18 19 20 16 C 0.000000 17 C 1.435188 0.000000 18 C 2.308201 1.418489 0.000000 19 C 2.306904 2.303335 1.424375 0.000000 20 C 1.431517 2.310638 2.301333 1.416668 0.000000 21 H 2.227678 3.347708 3.347557 2.239398 1.077652 22 H 3.350148 3.343235 2.232098 1.078527 2.229824 23 H 3.352239 2.231422 1.078999 2.232669 3.341738 24 H 2.248116 1.078335 2.227667 3.344411 3.354817 25 C 1.479919 2.622037 3.752697 3.732481 2.575463 26 O 2.349985 3.697553 4.639035 4.282012 2.917221 27 C 2.565265 3.082801 4.462025 4.847533 3.915525 28 H 2.818572 2.954121 4.338699 4.933202 4.203709 29 H 2.879939 3.123935 4.487309 5.015824 4.232564 30 H 3.467925 4.147800 5.505187 5.774280 4.704944 31 Fe 2.074274 2.077701 2.089006 2.089219 2.075825 21 22 23 24 25 21 H 0.000000 22 H 2.704461 0.000000 23 H 4.355827 2.681743 0.000000 24 H 4.357728 4.349471 2.684185 0.000000 25 C 2.898805 4.728538 4.758929 3.002299 0.000000 26 O 2.774223 5.143453 5.696967 4.197404 1.217061 27 C 4.387230 5.907663 5.305390 2.907361 1.514764 28 H 4.814006 5.995987 5.057536 2.549164 2.165905 29 H 4.796950 6.077629 5.242464 2.792378 2.149628 30 H 4.990547 6.808784 6.375682 3.982523 2.136895 31 Fe 2.830817 2.842151 2.842735 2.840014 3.156138 26 27 28 29 30 26 O 0.000000 27 C 2.384444 0.000000 28 H 3.143184 1.092606 0.000000 29 H 3.055605 1.094025 1.761220 0.000000 30 H 2.506854 1.088112 1.784101 1.778702 0.000000 31 Fe 3.824559 4.035124 3.762761 4.561620 4.888954 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.343263 -0.284763 1.900531 2 6 0 -3.060427 -0.125297 0.420310 3 6 0 -1.913514 0.721981 0.023131 4 6 0 -0.969544 1.391664 0.872100 5 6 0 -0.034030 2.061935 0.043131 6 6 0 -0.383581 1.813087 -1.315095 7 6 0 -1.534746 0.987712 -1.331696 8 1 0 -2.047335 0.601799 -2.197535 9 1 0 0.157611 2.167131 -2.178246 10 1 0 0.815847 2.635757 0.378755 11 1 0 -0.965913 1.386530 1.950420 12 8 0 -3.765783 -0.656801 -0.417030 13 1 0 -4.159102 -0.991880 2.035888 14 1 0 -2.457711 -0.634292 2.436691 15 1 0 -3.625907 0.679538 2.332714 16 6 0 1.912891 -0.722245 -0.002727 17 6 0 0.968348 -1.420334 0.822062 18 6 0 0.031387 -2.059025 -0.030162 19 6 0 0.381163 -1.762562 -1.378721 20 6 0 1.533788 -0.939007 -1.366008 21 1 0 2.047352 -0.523504 -2.217444 22 1 0 -0.161090 -2.084135 -2.253804 23 1 0 -0.819329 -2.643087 0.285101 24 1 0 0.964948 -1.454077 1.899864 25 6 0 3.061617 0.107628 0.423770 26 8 0 3.766530 0.667920 -0.395015 27 6 0 3.347540 0.212039 1.907634 28 1 0 2.461459 0.531777 2.461183 29 1 0 3.641378 -0.765852 2.300418 30 1 0 4.157818 0.920313 2.068216 31 26 0 -0.000068 0.007236 -0.335978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8805002 0.3440658 0.3344153 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1633.9739261365 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001417 0.000019 -0.000028 Ang= 0.16 deg. 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. SCF Done: E(RB3LYP) = -1956.30581892 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002666 0.000008008 -0.000000731 2 6 -0.000011507 0.000018942 0.000003140 3 6 0.000024723 -0.000038993 0.000055469 4 6 -0.000006619 -0.000009667 -0.000040502 5 6 0.000007908 0.000031002 -0.000007116 6 6 0.000049294 -0.000023719 -0.000021057 7 6 0.000004183 -0.000017321 -0.000051207 8 1 0.000007602 -0.000001997 0.000011320 9 1 -0.000010701 0.000017965 -0.000000872 10 1 -0.000000802 -0.000006825 -0.000013488 11 1 -0.000001988 0.000016683 -0.000002583 12 8 0.000003884 0.000000249 -0.000004117 13 1 -0.000002218 0.000002848 -0.000000704 14 1 -0.000001952 0.000004977 -0.000001979 15 1 -0.000003757 0.000001717 -0.000002386 16 6 -0.000076359 0.000090124 -0.000012527 17 6 -0.000182747 -0.000009191 -0.000018473 18 6 0.000057860 0.000050792 -0.000074102 19 6 0.000040619 0.000038316 -0.000009312 20 6 -0.000091113 -0.000028413 -0.000013335 21 1 -0.000027506 -0.000014238 0.000018672 22 1 0.000002799 0.000011403 0.000014044 23 1 0.000006602 0.000003679 -0.000003099 24 1 0.000022882 -0.000025927 0.000001858 25 6 -0.000024711 -0.000109066 0.000296870 26 8 0.000120351 0.000011126 -0.000002251 27 6 0.000194471 0.000062988 -0.000351087 28 1 -0.000031168 -0.000004722 0.000056149 29 1 -0.000036066 -0.000051862 0.000028883 30 1 0.000006623 -0.000005373 0.000029155 31 26 -0.000043256 -0.000023505 0.000115367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351087 RMS 0.000065331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270053 RMS 0.000029022 Search for a local minimum. Step number 19 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.40D-06 DEPred=-9.95D-07 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.4270D+00 7.1886D-02 Trust test= 1.40D+00 RLast= 2.40D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00117 0.00421 0.00577 0.01012 0.01089 Eigenvalues --- 0.02830 0.02997 0.03128 0.03148 0.03201 Eigenvalues --- 0.03255 0.03351 0.03399 0.03416 0.03507 Eigenvalues --- 0.03567 0.03605 0.03666 0.03720 0.03766 Eigenvalues --- 0.03792 0.03817 0.03848 0.03905 0.04021 Eigenvalues --- 0.04319 0.04415 0.04676 0.04794 0.05320 Eigenvalues --- 0.05600 0.05605 0.06113 0.07209 0.07368 Eigenvalues --- 0.08016 0.08132 0.11059 0.11626 0.12034 Eigenvalues --- 0.12425 0.13106 0.13681 0.13874 0.14310 Eigenvalues --- 0.15628 0.15958 0.16001 0.16006 0.16058 Eigenvalues --- 0.16278 0.16338 0.17382 0.20828 0.22911 Eigenvalues --- 0.24993 0.25061 0.28342 0.28856 0.29506 Eigenvalues --- 0.30241 0.30739 0.32439 0.33908 0.34259 Eigenvalues --- 0.34372 0.34522 0.34557 0.34781 0.34805 Eigenvalues --- 0.34876 0.35027 0.35050 0.35258 0.36078 Eigenvalues --- 0.36133 0.36138 0.36140 0.36181 0.36203 Eigenvalues --- 0.36210 0.36287 0.36485 0.38914 0.58184 Eigenvalues --- 0.94782 0.96400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.25146098D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92824 1.07778 -1.24470 0.23869 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00136793 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86372 0.00000 -0.00001 0.00001 -0.00000 2.86372 R2 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R3 2.06477 0.00000 -0.00001 0.00000 -0.00000 2.06477 R4 2.06711 0.00000 0.00001 -0.00000 0.00001 2.06712 R5 2.79720 0.00001 -0.00001 0.00001 0.00001 2.79721 R6 2.29985 -0.00001 0.00000 -0.00001 -0.00001 2.29985 R7 2.71247 0.00000 -0.00001 0.00001 0.00000 2.71247 R8 2.70543 -0.00002 0.00004 -0.00006 -0.00002 2.70542 R9 3.91912 -0.00001 0.00004 0.00000 0.00004 3.91916 R10 2.68024 -0.00000 -0.00003 0.00002 -0.00001 2.68023 R11 2.03776 0.00000 0.00000 -0.00000 0.00000 2.03776 R12 3.92589 0.00000 0.00001 -0.00002 -0.00001 3.92588 R13 2.69171 -0.00000 0.00000 -0.00001 -0.00001 2.69170 R14 2.03899 0.00000 -0.00000 0.00000 0.00000 2.03899 R15 3.94888 -0.00000 -0.00003 -0.00009 -0.00011 3.94877 R16 2.67695 0.00001 -0.00002 0.00003 0.00001 2.67696 R17 2.03816 -0.00000 0.00000 -0.00000 -0.00000 2.03816 R18 3.94896 -0.00000 -0.00000 -0.00003 -0.00003 3.94893 R19 2.03648 0.00000 0.00000 0.00000 0.00000 2.03649 R20 3.92227 0.00000 0.00001 0.00005 0.00006 3.92234 R21 2.71211 0.00007 0.00008 0.00021 0.00028 2.71240 R22 2.70517 0.00004 0.00012 0.00010 0.00022 2.70539 R23 2.79664 0.00022 0.00021 0.00021 0.00042 2.79706 R24 3.91981 -0.00003 0.00014 -0.00032 -0.00018 3.91963 R25 2.68056 -0.00007 -0.00003 -0.00014 -0.00017 2.68038 R26 2.03776 0.00000 0.00004 0.00001 0.00005 2.03781 R27 3.92629 -0.00002 0.00016 -0.00019 -0.00003 3.92626 R28 2.69168 0.00002 0.00005 0.00002 0.00007 2.69175 R29 2.03901 -0.00000 0.00000 -0.00000 -0.00000 2.03901 R30 3.94765 0.00005 -0.00020 0.00037 0.00017 3.94782 R31 2.67711 -0.00004 -0.00005 -0.00011 -0.00016 2.67696 R32 2.03812 0.00001 -0.00000 0.00002 0.00001 2.03813 R33 3.94805 0.00005 -0.00022 0.00033 0.00011 3.94816 R34 2.03647 0.00000 -0.00001 0.00001 -0.00000 2.03646 R35 3.92274 -0.00001 0.00005 -0.00010 -0.00006 3.92268 R36 2.29991 0.00007 0.00010 -0.00005 0.00005 2.29997 R37 2.86249 0.00027 -0.00056 0.00065 0.00009 2.86258 R38 2.06473 -0.00002 0.00017 -0.00003 0.00014 2.06486 R39 2.06741 -0.00005 0.00003 -0.00009 -0.00006 2.06735 R40 2.05623 0.00001 -0.00000 -0.00001 -0.00001 2.05622 A1 1.90693 -0.00000 0.00002 -0.00001 0.00001 1.90694 A2 1.94089 0.00000 0.00007 -0.00001 0.00006 1.94095 A3 1.91918 0.00000 -0.00010 0.00003 -0.00006 1.91912 A4 1.91639 -0.00000 0.00003 -0.00001 0.00002 1.91640 A5 1.90711 -0.00000 -0.00001 -0.00001 -0.00002 1.90708 A6 1.87292 0.00000 -0.00001 0.00001 0.00000 1.87292 A7 2.05662 0.00000 -0.00003 0.00001 -0.00001 2.05661 A8 2.11521 -0.00000 -0.00001 0.00001 0.00000 2.11521 A9 2.11115 -0.00000 0.00003 -0.00002 0.00002 2.11116 A10 2.23689 -0.00001 0.00004 -0.00003 0.00001 2.23689 A11 2.17143 0.00000 -0.00001 0.00001 0.00000 2.17143 A12 2.17010 -0.00001 0.00046 -0.00022 0.00024 2.17034 A13 1.87458 0.00001 -0.00002 0.00002 -0.00000 1.87458 A14 1.88449 -0.00001 0.00001 -0.00002 -0.00001 1.88448 A15 2.20364 0.00001 -0.00004 0.00004 -0.00000 2.20364 A16 2.19505 -0.00001 0.00003 -0.00002 0.00001 2.19506 A17 2.18555 -0.00001 0.00007 -0.00014 -0.00007 2.18548 A18 1.88903 0.00000 0.00001 0.00001 0.00002 1.88905 A19 2.20069 0.00000 0.00003 -0.00005 -0.00002 2.20067 A20 2.19298 -0.00000 -0.00004 0.00004 -0.00000 2.19298 A21 2.17311 -0.00000 0.00001 -0.00000 0.00001 2.17312 A22 1.88851 -0.00001 -0.00001 -0.00002 -0.00002 1.88848 A23 2.19276 0.00001 -0.00002 0.00003 0.00001 2.19277 A24 2.20142 -0.00000 0.00003 -0.00002 0.00001 2.20143 A25 2.17311 -0.00001 0.00013 -0.00014 -0.00000 2.17311 A26 1.88815 0.00000 0.00000 0.00001 0.00001 1.88816 A27 2.17489 -0.00000 -0.00004 0.00004 -0.00000 2.17489 A28 2.22005 0.00000 0.00004 -0.00005 -0.00001 2.22004 A29 2.17483 -0.00000 0.00007 -0.00002 0.00006 2.17489 A30 1.87481 -0.00004 -0.00008 -0.00013 -0.00020 1.87461 A31 2.23697 0.00002 0.00004 0.00006 0.00010 2.23707 A32 2.17114 0.00002 0.00008 0.00005 0.00013 2.17127 A33 2.17115 -0.00003 0.00140 -0.00051 0.00089 2.17205 A34 1.88437 0.00001 0.00005 0.00004 0.00010 1.88446 A35 2.20397 -0.00000 0.00014 -0.00012 0.00002 2.20399 A36 2.19485 -0.00001 -0.00020 0.00008 -0.00012 2.19473 A37 2.18600 -0.00002 0.00009 -0.00023 -0.00014 2.18585 A38 1.88904 0.00001 -0.00003 0.00001 -0.00002 1.88902 A39 2.20058 -0.00001 -0.00002 -0.00004 -0.00005 2.20053 A40 2.19309 0.00000 0.00005 0.00002 0.00007 2.19316 A41 2.17282 0.00001 -0.00004 0.00004 0.00000 2.17282 A42 1.88840 0.00001 0.00003 0.00003 0.00006 1.88847 A43 2.19280 0.00001 -0.00005 0.00005 -0.00000 2.19279 A44 2.20145 -0.00001 0.00002 -0.00008 -0.00006 2.20139 A45 2.17219 0.00001 -0.00007 0.00011 0.00003 2.17222 A46 1.88813 0.00001 0.00002 0.00004 0.00006 1.88820 A47 2.17467 -0.00001 -0.00008 0.00008 0.00000 2.17467 A48 2.22029 -0.00001 0.00007 -0.00013 -0.00006 2.22023 A49 2.17538 -0.00001 0.00022 -0.00014 0.00008 2.17546 A50 2.11046 0.00015 -0.00052 0.00033 -0.00020 2.11026 A51 2.05723 -0.00007 0.00024 -0.00028 -0.00004 2.05719 A52 2.11527 -0.00008 0.00029 -0.00005 0.00024 2.11552 A53 1.94270 -0.00009 -0.00026 -0.00039 -0.00066 1.94204 A54 1.91855 -0.00002 0.00085 -0.00009 0.00076 1.91932 A55 1.90710 -0.00001 0.00000 -0.00018 -0.00018 1.90692 A56 1.87286 0.00003 -0.00055 0.00011 -0.00044 1.87243 A57 1.91628 0.00005 -0.00018 0.00024 0.00006 1.91635 A58 1.90586 0.00004 0.00013 0.00033 0.00047 1.90633 A59 1.17528 -0.00000 -0.00001 0.00001 0.00001 1.17529 A60 1.17448 -0.00000 0.00000 0.00000 0.00000 1.17449 A61 2.80613 0.00001 0.00008 0.00002 0.00011 2.80624 A62 2.17769 -0.00001 0.00021 -0.00003 0.00018 2.17787 A63 1.90649 0.00000 0.00019 0.00004 0.00023 1.90672 A64 2.14924 -0.00000 0.00013 0.00001 0.00014 2.14938 A65 2.75121 -0.00002 0.00002 -0.00008 -0.00006 2.75115 A66 1.17119 0.00000 -0.00000 0.00001 0.00001 1.17120 A67 1.18006 -0.00000 -0.00001 -0.00001 -0.00001 1.18004 A68 2.17888 0.00000 -0.00017 -0.00004 -0.00021 2.17867 A69 1.92972 -0.00000 -0.00022 -0.00008 -0.00030 1.92942 A70 2.19080 -0.00001 -0.00025 -0.00005 -0.00030 2.19050 A71 2.79312 -0.00001 -0.00008 -0.00007 -0.00015 2.79297 A72 2.78512 0.00002 0.00000 0.00009 0.00010 2.78521 A73 1.17074 -0.00000 -0.00001 0.00000 -0.00000 1.17074 A74 1.90884 -0.00001 -0.00039 -0.00010 -0.00049 1.90835 A75 2.19205 0.00000 -0.00054 -0.00008 -0.00061 2.19143 A76 2.81224 -0.00002 -0.00052 -0.00010 -0.00062 2.81162 A77 2.75567 0.00002 0.00032 0.00012 0.00043 2.75611 A78 2.15345 0.00002 0.00002 0.00007 0.00009 2.15354 A79 2.15129 -0.00002 -0.00041 -0.00010 -0.00051 2.15078 A80 2.79476 0.00001 -0.00058 -0.00004 -0.00062 2.79414 A81 2.75477 0.00002 0.00061 0.00011 0.00072 2.75549 A82 2.13138 0.00001 0.00040 0.00013 0.00054 2.13192 A83 1.87239 0.00000 0.00002 0.00002 0.00005 1.87243 A84 2.75209 -0.00001 -0.00027 -0.00005 -0.00032 2.75177 A85 2.78357 -0.00001 0.00052 0.00000 0.00052 2.78409 A86 2.15149 0.00001 0.00053 0.00010 0.00064 2.15213 A87 1.87093 0.00001 0.00036 0.00011 0.00047 1.87140 A88 2.12191 -0.00001 0.00002 -0.00002 0.00000 2.12192 A89 1.17531 0.00000 0.00005 0.00003 0.00008 1.17539 A90 1.17449 0.00000 0.00004 0.00002 0.00006 1.17455 A91 1.17135 -0.00001 0.00000 -0.00005 -0.00005 1.17130 A92 1.17987 0.00001 -0.00002 0.00006 0.00004 1.17991 A93 1.17086 -0.00001 0.00004 -0.00005 -0.00001 1.17085 D1 -3.06437 0.00000 0.00058 -0.00002 0.00056 -3.06381 D2 0.09894 -0.00000 0.00048 -0.00017 0.00031 0.09925 D3 -0.94619 -0.00000 0.00067 -0.00004 0.00063 -0.94557 D4 2.21712 -0.00000 0.00057 -0.00020 0.00037 2.21749 D5 1.12579 0.00000 0.00064 -0.00002 0.00062 1.12641 D6 -1.99408 -0.00000 0.00054 -0.00017 0.00037 -1.99371 D7 0.04943 0.00000 0.00039 -0.00036 0.00003 0.04946 D8 -3.12148 -0.00001 0.00106 -0.00067 0.00039 -3.12110 D9 1.62791 -0.00001 0.00078 -0.00057 0.00021 1.62811 D10 -3.11384 0.00000 0.00049 -0.00020 0.00028 -3.11355 D11 -0.00156 -0.00001 0.00115 -0.00052 0.00064 -0.00092 D12 -1.53535 -0.00001 0.00087 -0.00042 0.00045 -1.53490 D13 3.12201 -0.00001 0.00057 -0.00031 0.00026 3.12227 D14 -0.01633 -0.00000 0.00048 -0.00012 0.00036 -0.01597 D15 0.00576 -0.00000 -0.00000 -0.00004 -0.00005 0.00571 D16 -3.13258 0.00001 -0.00009 0.00015 0.00006 -3.13252 D17 -3.12380 0.00001 -0.00055 0.00030 -0.00025 -3.12405 D18 0.00431 0.00001 -0.00046 0.00023 -0.00023 0.00409 D19 -0.00636 0.00001 -0.00000 0.00004 0.00004 -0.00632 D20 3.12176 -0.00000 0.00009 -0.00003 0.00006 3.12182 D21 -2.80363 0.00001 -0.00004 0.00004 -0.00000 -2.80364 D22 2.72285 0.00001 -0.00005 0.00003 -0.00001 2.72283 D23 -1.33892 -0.00003 -0.00132 -0.00027 -0.00159 -1.34051 D24 -0.73447 0.00001 -0.00072 -0.00005 -0.00077 -0.73524 D25 -0.00914 -0.00001 -0.00066 -0.00008 -0.00074 -0.00988 D26 0.72399 -0.00001 -0.00051 -0.00013 -0.00064 0.72335 D27 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0.00002 0.00095 0.00018 0.00112 1.30105 D64 -1.18515 -0.00001 -0.00083 -0.00031 -0.00114 -1.18629 D65 -0.66616 -0.00001 -0.00031 -0.00013 -0.00043 -0.66659 D66 0.04448 -0.00001 -0.00017 -0.00016 -0.00032 0.04416 D67 0.76081 -0.00002 0.00004 -0.00015 -0.00011 0.76070 D68 0.00528 0.00000 -0.00019 0.00007 -0.00012 0.00516 D69 -3.13314 0.00002 -0.00011 0.00023 0.00012 -3.13302 D70 3.12274 -0.00002 0.00161 -0.00046 0.00115 3.12389 D71 -0.01568 -0.00001 0.00168 -0.00030 0.00138 -0.01429 D72 -0.00596 -0.00000 0.00015 -0.00004 0.00011 -0.00585 D73 3.12240 -0.00001 0.00032 -0.00014 0.00018 3.12257 D74 -3.12456 0.00002 -0.00156 0.00047 -0.00110 -3.12566 D75 0.00380 0.00002 -0.00139 0.00036 -0.00103 0.00277 D76 -3.11325 -0.00000 -0.00095 0.00002 -0.00093 -3.11419 D77 0.05058 0.00000 -0.00129 0.00008 -0.00120 0.04938 D78 0.00043 -0.00004 0.00112 -0.00059 0.00053 0.00096 D79 -3.11892 -0.00003 0.00079 -0.00053 0.00026 -3.11866 D80 -1.53388 -0.00003 0.00020 -0.00035 -0.00015 -1.53403 D81 1.62995 -0.00002 -0.00013 -0.00029 -0.00042 1.62953 D82 -1.34637 0.00002 0.00068 0.00018 0.00086 -1.34550 D83 -0.73630 -0.00000 -0.00025 -0.00006 -0.00030 -0.73660 D84 -0.00995 -0.00001 -0.00046 -0.00010 -0.00056 -0.01051 D85 0.72392 -0.00001 -0.00060 -0.00013 -0.00073 0.72318 D86 1.32798 -0.00003 -0.00135 -0.00033 -0.00168 1.32630 D87 -2.80383 0.00001 0.00001 -0.00001 -0.00000 -2.80384 D88 2.72245 0.00001 -0.00003 0.00006 0.00003 2.72247 D89 -0.00262 -0.00000 0.00016 -0.00007 0.00009 -0.00254 D90 -3.11271 0.00000 0.00007 0.00007 0.00014 -3.11257 D91 3.13582 -0.00002 0.00008 -0.00023 -0.00015 3.13566 D92 0.02573 -0.00001 -0.00000 -0.00009 -0.00010 0.02564 D93 -0.74230 -0.00001 0.00036 -0.00016 0.00020 -0.74210 D94 0.01181 -0.00001 0.00018 -0.00020 -0.00002 0.01179 D95 0.74858 -0.00001 0.00016 -0.00022 -0.00006 0.74852 D96 1.39708 -0.00002 -0.00035 -0.00038 -0.00073 1.39636 D97 -1.40020 0.00000 0.00080 0.00004 0.00084 -1.39936 D98 -2.75688 -0.00000 0.00023 -0.00015 0.00008 -2.75680 D99 2.77152 0.00002 0.00022 -0.00009 0.00013 2.77165 D100 -0.00108 0.00000 -0.00007 0.00005 -0.00002 -0.00110 D101 -3.10931 0.00000 -0.00005 0.00004 -0.00001 -3.10932 D102 3.10917 -0.00001 0.00002 -0.00009 -0.00008 3.10909 D103 0.00094 -0.00000 0.00003 -0.00010 -0.00006 0.00088 D104 -0.02029 -0.00001 -0.00006 -0.00005 -0.00012 -0.02041 D105 0.71580 -0.00000 0.00012 -0.00001 0.00012 0.71592 D106 1.30724 0.00000 0.00066 0.00014 0.00080 1.30804 D107 -1.36187 -0.00001 -0.00039 -0.00014 -0.00053 -1.36240 D108 -0.76359 -0.00000 -0.00008 -0.00003 -0.00011 -0.76370 D109 2.76754 0.00000 -0.00003 -0.00004 -0.00007 2.76747 D110 -2.74873 0.00002 -0.00003 0.00003 0.00001 -2.74872 D111 0.00438 0.00000 -0.00005 -0.00001 -0.00006 0.00433 D112 -3.12353 0.00001 -0.00022 0.00010 -0.00013 -3.12366 D113 3.11240 0.00000 -0.00007 0.00000 -0.00007 3.11234 D114 -0.01551 0.00001 -0.00024 0.00011 -0.00014 -0.01565 D115 0.69571 -0.00000 -0.00028 0.00007 -0.00021 0.69550 D116 1.22324 0.00002 0.00056 0.00034 0.00090 1.22414 D117 -1.26993 -0.00001 -0.00119 -0.00020 -0.00139 -1.27132 D118 -0.74024 -0.00001 -0.00058 -0.00002 -0.00060 -0.74084 D119 -0.02632 -0.00000 -0.00047 0.00002 -0.00045 -0.02677 D120 -2.76583 0.00001 -0.00005 0.00012 0.00007 -2.76576 D121 2.74867 -0.00001 -0.00003 -0.00000 -0.00004 2.74864 D122 1.30566 -0.00000 -0.00053 -0.00016 -0.00069 1.30497 D123 -1.18592 -0.00001 -0.00064 -0.00030 -0.00094 -1.18686 D124 -0.66453 -0.00001 -0.00060 -0.00026 -0.00086 -0.66539 D125 0.04625 -0.00002 -0.00059 -0.00025 -0.00084 0.04541 D126 0.76332 -0.00001 -0.00058 -0.00023 -0.00081 0.76251 D127 -2.73868 -0.00002 0.00006 -0.00019 -0.00013 -2.73881 D128 2.78894 0.00000 0.00007 -0.00013 -0.00006 2.78888 D129 -0.93468 -0.00000 -0.00523 -0.00002 -0.00525 -0.93993 D130 1.13796 -0.00003 -0.00553 -0.00018 -0.00571 1.13225 D131 -3.05401 0.00000 -0.00484 0.00006 -0.00478 -3.05879 D132 2.22921 -0.00000 -0.00555 0.00004 -0.00551 2.22370 D133 -1.98133 -0.00003 -0.00585 -0.00013 -0.00597 -1.98730 D134 0.10989 0.00000 -0.00516 0.00012 -0.00505 0.10484 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.010785 0.001800 NO RMS Displacement 0.001368 0.001200 NO Predicted change in Energy=-5.337900D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100725 -0.074046 0.032844 2 6 0 -0.090850 -0.012481 1.546974 3 6 0 1.221897 -0.026879 2.230743 4 6 0 2.529827 -0.037360 1.639538 5 6 0 3.484363 -0.023435 2.688482 6 6 0 2.783720 -0.000357 3.928417 7 6 0 1.394430 0.001389 3.651672 8 1 0 0.587886 0.032308 4.365736 9 1 0 3.237519 0.041894 4.905937 10 1 0 4.556786 -0.001614 2.571671 11 1 0 2.752787 -0.050134 0.584578 12 8 0 -1.127744 0.024582 2.183080 13 1 0 -1.124024 0.024316 -0.323689 14 1 0 0.519165 0.715364 -0.398902 15 1 0 0.308715 -1.030621 -0.304609 16 6 0 3.452523 3.373318 2.667218 17 6 0 2.474625 3.377191 1.616552 18 6 0 1.188860 3.367328 2.215354 19 6 0 1.356069 3.353903 3.629854 20 6 0 2.744410 3.353925 3.911312 21 1 0 3.212651 3.330027 4.881625 22 1 0 0.559901 3.316003 4.356430 23 1 0 0.244913 3.342041 1.693281 24 1 0 2.676237 3.383063 0.557220 25 6 0 4.927475 3.359774 2.544125 26 8 0 5.637072 3.329364 3.532484 27 6 0 5.522382 3.414355 1.152091 28 1 0 5.115158 2.624940 0.515743 29 1 0 5.279630 4.370568 0.679283 30 1 0 6.603587 3.312319 1.219619 31 26 0 2.269597 1.673845 2.788457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515413 0.000000 3 C 2.565602 1.480221 0.000000 4 C 3.082631 2.622429 1.435379 0.000000 5 C 4.461819 3.753040 2.308309 1.418315 0.000000 6 C 4.847777 3.732904 2.306966 2.303216 1.424386 7 C 3.916260 2.576045 1.431645 2.310695 2.301341 8 H 4.388559 2.899674 2.227930 3.347857 3.347517 9 H 5.907990 4.729020 3.350242 3.343124 2.232109 10 H 5.305025 4.759269 3.352365 2.231303 1.078986 11 H 2.906460 3.002315 2.248115 1.078339 2.227628 12 O 2.384956 1.217027 2.350688 3.698257 4.639965 13 H 1.088086 2.137330 3.468585 4.148335 5.505695 14 H 1.092628 2.165251 2.821310 2.960505 4.343980 15 H 1.093870 2.150493 2.875658 3.114420 4.478589 16 C 5.608013 5.027333 4.089932 3.679704 3.396968 17 C 4.588202 4.251633 3.678893 3.415075 3.705787 18 C 4.274275 3.675255 3.394403 3.704275 4.121948 19 C 5.177988 4.214797 3.661312 4.103625 4.101492 20 C 5.906631 4.996148 4.070897 4.087520 3.667343 21 H 6.787993 5.762411 4.717955 4.724053 4.016144 22 H 5.533738 4.404013 4.016423 4.744171 4.741981 23 H 3.813944 3.374457 3.548660 4.079715 4.776075 24 H 4.465209 4.490669 4.067369 3.590563 4.098728 25 C 6.586383 6.127805 5.029804 4.255292 3.680966 26 O 7.533458 6.922375 5.696724 4.957121 4.072807 27 C 6.711258 6.588438 5.612464 4.594271 4.281637 28 H 5.892635 5.926377 5.013067 3.877459 3.793965 29 H 7.008615 6.986134 6.181405 5.283307 5.154331 30 H 7.604190 7.481774 6.413673 5.290766 4.797330 31 Fe 4.033231 3.155422 2.073930 2.077489 2.089596 6 7 8 9 10 6 C 0.000000 7 C 1.416586 0.000000 8 H 2.239197 1.077663 0.000000 9 H 1.078547 2.229752 2.704157 0.000000 10 H 2.232605 3.341692 4.355685 2.681633 0.000000 11 H 3.344353 3.354825 4.357838 4.349434 2.684270 12 O 4.283267 2.918675 2.776226 5.144878 5.697857 13 H 5.775073 4.706020 4.992134 6.809724 6.376157 14 H 4.936209 4.205116 4.813841 5.998694 5.063669 15 H 5.010550 4.230365 4.797903 6.072724 5.232395 16 C 3.663278 4.071215 4.717357 4.019511 3.552279 17 C 4.104642 4.087122 4.722927 4.746184 4.082152 18 C 4.101154 3.665353 4.013436 4.742863 4.776992 19 C 3.657648 3.352805 3.487782 4.017169 4.756452 20 C 3.354556 3.623445 3.986257 3.493134 4.042151 21 H 3.490565 3.987298 4.246232 3.288317 4.271114 22 H 4.015820 3.489956 3.283828 4.265136 5.492453 23 H 4.755313 4.039386 4.267784 5.492524 5.526649 24 H 4.777453 4.759662 5.485760 5.512693 4.364690 25 C 4.219293 4.998781 5.763881 4.409358 3.381877 26 O 4.402889 5.393480 6.087625 4.295543 3.631197 27 C 5.183485 5.910687 6.790803 5.539445 3.823143 28 H 4.896339 5.528190 6.483855 5.428762 3.381923 29 H 5.990946 6.558933 7.377188 6.385315 4.818673 30 H 5.736096 6.634188 7.539575 5.967834 4.123056 31 Fe 2.089686 2.075612 2.830302 2.843213 2.843482 11 12 13 14 15 11 H 0.000000 12 O 4.197537 0.000000 13 H 3.982480 2.506772 0.000000 14 H 2.557789 3.139446 1.784173 0.000000 15 H 2.779478 3.060305 1.779324 1.761149 0.000000 16 C 4.067805 5.694494 6.411405 5.007035 6.173327 17 C 3.590111 4.953585 5.287398 3.869264 5.273598 18 C 4.096869 4.067142 4.792901 3.783614 5.144592 19 C 4.776190 4.398507 5.733020 4.888065 5.983394 20 C 4.759711 5.391187 6.632218 5.521926 6.552164 21 H 5.486491 6.086637 7.538552 6.478835 7.371915 22 H 5.510581 4.290110 5.964421 5.420164 6.378207 23 H 4.361824 3.623482 4.116972 3.369255 4.807891 24 H 3.434159 5.328517 5.147734 3.561425 5.082177 25 C 4.494058 6.922393 7.481328 5.923471 6.980243 26 O 5.332003 7.648870 8.456112 6.962885 7.881887 27 C 4.471623 7.535096 7.605590 5.892564 7.004436 28 H 3.569531 6.965321 6.811408 5.060257 6.094095 29 H 5.092790 7.886916 7.804014 6.097952 7.406139 30 H 5.151507 8.456415 8.538661 6.810578 7.798065 31 Fe 2.839482 3.824719 4.891121 3.760579 4.552610 16 17 18 19 20 16 C 0.000000 17 C 1.435339 0.000000 18 C 2.308330 1.418398 0.000000 19 C 2.306981 2.303279 1.424412 0.000000 20 C 1.431632 2.310681 2.301346 1.416584 0.000000 21 H 2.227782 3.347777 3.347555 2.239286 1.077650 22 H 3.350222 3.343179 2.232137 1.078533 2.229720 23 H 3.352357 2.231309 1.078998 2.232739 3.341750 24 H 2.248290 1.078363 2.227542 3.344364 3.354911 25 C 1.480141 2.622435 3.753050 3.732798 2.575850 26 O 2.350079 3.697857 4.639274 4.282180 2.917466 27 C 2.565465 3.083168 4.462304 4.847796 3.915875 28 H 2.820154 2.958053 4.342307 4.935567 4.204968 29 H 2.878318 3.119827 4.483347 5.013363 4.231656 30 H 3.468208 4.148504 5.505795 5.774721 4.705336 31 Fe 2.074179 2.077687 2.089096 2.089277 2.075794 21 22 23 24 25 21 H 0.000000 22 H 2.704277 0.000000 23 H 4.355819 2.681839 0.000000 24 H 4.357870 4.349411 2.683963 0.000000 25 C 2.899209 4.728855 4.759269 3.002733 0.000000 26 O 2.774527 5.143611 5.697211 4.197811 1.217089 27 C 4.387641 5.907934 5.305639 2.907816 1.514811 28 H 4.814313 5.998235 5.061632 2.554370 2.165534 29 H 4.797375 6.075308 5.237789 2.787063 2.150199 30 H 4.990897 6.809240 6.376361 3.983448 2.136801 31 Fe 2.830838 2.842233 2.842822 2.839929 3.156955 26 27 28 29 30 26 O 0.000000 27 C 2.384669 0.000000 28 H 3.141550 1.092679 0.000000 29 H 3.058206 1.093993 1.760970 0.000000 30 H 2.506748 1.088106 1.784196 1.778965 0.000000 31 Fe 3.825468 4.035799 3.763911 4.558643 4.891760 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.344351 -0.280316 1.900559 2 6 0 -3.060987 -0.124155 0.420088 3 6 0 -1.913706 0.721947 0.021454 4 6 0 -0.969809 1.393190 0.869278 5 6 0 -0.034060 2.061689 0.039157 6 6 0 -0.383397 1.810245 -1.318641 7 6 0 -1.534680 0.984998 -1.333814 8 1 0 -2.047194 0.597492 -2.198988 9 1 0 0.157992 2.162530 -2.182387 10 1 0 0.815811 2.636086 0.373816 11 1 0 -0.966335 1.390114 1.947606 12 8 0 -3.766060 -0.657501 -0.416315 13 1 0 -4.160049 -0.987344 2.037229 14 1 0 -2.458928 -0.628312 2.437923 15 1 0 -3.627480 0.684913 2.330353 16 6 0 1.912912 -0.721669 -0.001074 17 6 0 0.968603 -1.418106 0.825638 18 6 0 0.031760 -2.059239 -0.024730 19 6 0 0.381270 -1.766150 -1.374134 20 6 0 1.533571 -0.942253 -1.363796 21 1 0 2.046866 -0.528943 -2.216457 22 1 0 -0.161014 -2.090149 -2.248312 23 1 0 -0.818749 -2.642683 0.292230 24 1 0 0.965198 -1.449022 1.903553 25 6 0 3.062390 0.108727 0.423145 26 8 0 3.767329 0.666474 -0.397395 27 6 0 3.348457 0.216949 1.906758 28 1 0 2.463641 0.543911 2.458251 29 1 0 3.636114 -0.760909 2.304084 30 1 0 4.162473 0.921479 2.064844 31 26 0 -0.000244 0.006305 -0.335900 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8806629 0.3439833 0.3343247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1633.9081025169 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001173 0.000011 0.000013 Ang= 0.13 deg. 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. SCF Done: E(RB3LYP) = -1956.30581945 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001142 -0.000006514 -0.000001214 2 6 -0.000005659 0.000068779 0.000000659 3 6 0.000019181 -0.000059873 0.000054423 4 6 -0.000012891 -0.000008356 -0.000035097 5 6 0.000013787 0.000022464 -0.000009236 6 6 0.000036344 -0.000024029 -0.000019489 7 6 0.000001331 -0.000009821 -0.000038366 8 1 0.000008155 -0.000002572 0.000011031 9 1 -0.000010929 0.000017697 0.000000215 10 1 -0.000001208 -0.000004573 -0.000012432 11 1 -0.000001729 0.000014419 -0.000002293 12 8 0.000001703 -0.000015855 -0.000002010 13 1 -0.000002213 0.000002584 -0.000000035 14 1 -0.000002425 0.000005655 0.000000866 15 1 -0.000003207 0.000002238 -0.000005912 16 6 -0.000107364 0.000148916 -0.000038994 17 6 -0.000064285 -0.000021149 -0.000011840 18 6 0.000037885 0.000034751 -0.000028525 19 6 -0.000019597 0.000024969 -0.000023623 20 6 0.000005542 -0.000026267 -0.000058057 21 1 -0.000022940 -0.000014761 0.000019913 22 1 0.000003256 0.000013405 0.000009818 23 1 0.000003356 0.000005581 0.000003230 24 1 0.000032594 -0.000022710 0.000017401 25 6 -0.000145628 -0.000107585 0.000361843 26 8 0.000102774 0.000010559 -0.000090397 27 6 0.000156184 0.000025838 -0.000329340 28 1 -0.000002045 -0.000006166 0.000073392 29 1 -0.000021091 -0.000029855 0.000066788 30 1 0.000005529 -0.000010569 0.000002192 31 26 -0.000005554 -0.000027197 0.000085089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361843 RMS 0.000066161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225178 RMS 0.000025190 Search for a local minimum. Step number 20 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -5.24D-07 DEPred=-5.34D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.48D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00113 0.00402 0.00571 0.01040 0.01103 Eigenvalues --- 0.02823 0.02991 0.03115 0.03146 0.03183 Eigenvalues --- 0.03254 0.03350 0.03367 0.03411 0.03502 Eigenvalues --- 0.03570 0.03606 0.03665 0.03708 0.03767 Eigenvalues --- 0.03792 0.03816 0.03832 0.03908 0.04005 Eigenvalues --- 0.04304 0.04423 0.04668 0.04795 0.05223 Eigenvalues --- 0.05394 0.05605 0.06000 0.07209 0.07369 Eigenvalues --- 0.08090 0.08136 0.10993 0.11236 0.11718 Eigenvalues --- 0.12327 0.13136 0.13593 0.13882 0.14243 Eigenvalues --- 0.15567 0.15847 0.16000 0.16007 0.16059 Eigenvalues --- 0.16086 0.16406 0.17830 0.20838 0.22954 Eigenvalues --- 0.24995 0.25065 0.27865 0.28853 0.29445 Eigenvalues --- 0.30235 0.30745 0.32950 0.33697 0.34372 Eigenvalues --- 0.34482 0.34523 0.34578 0.34784 0.34809 Eigenvalues --- 0.34898 0.35027 0.35084 0.35350 0.36132 Eigenvalues --- 0.36136 0.36140 0.36166 0.36173 0.36203 Eigenvalues --- 0.36211 0.36288 0.37406 0.41418 0.50124 Eigenvalues --- 0.95052 0.96409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.80097001D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.65971 -0.47923 -0.49576 0.31528 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096529 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86372 0.00001 0.00000 0.00001 0.00001 2.86372 R2 2.05618 0.00000 0.00000 0.00000 0.00000 2.05619 R3 2.06477 0.00000 -0.00000 0.00000 -0.00000 2.06477 R4 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R5 2.79721 0.00001 0.00001 0.00001 0.00002 2.79724 R6 2.29985 -0.00000 -0.00001 -0.00000 -0.00001 2.29984 R7 2.71247 -0.00000 0.00001 0.00000 0.00001 2.71248 R8 2.70542 -0.00002 -0.00003 -0.00003 -0.00006 2.70535 R9 3.91916 -0.00001 0.00002 0.00001 0.00003 3.91919 R10 2.68023 -0.00000 -0.00000 0.00002 0.00002 2.68024 R11 2.03776 0.00000 0.00000 0.00000 0.00000 2.03777 R12 3.92588 0.00000 -0.00000 -0.00005 -0.00005 3.92583 R13 2.69170 0.00000 -0.00001 0.00000 -0.00000 2.69170 R14 2.03899 0.00000 0.00000 0.00000 0.00000 2.03899 R15 3.94877 0.00000 -0.00009 -0.00006 -0.00014 3.94862 R16 2.67696 0.00000 0.00002 0.00001 0.00002 2.67698 R17 2.03816 -0.00000 -0.00000 -0.00000 -0.00001 2.03815 R18 3.94893 0.00000 -0.00003 0.00000 -0.00003 3.94891 R19 2.03649 0.00000 0.00000 -0.00000 0.00000 2.03649 R20 3.92234 0.00000 0.00005 0.00006 0.00010 3.92244 R21 2.71240 -0.00000 0.00023 0.00003 0.00027 2.71267 R22 2.70539 -0.00001 0.00016 -0.00001 0.00015 2.70554 R23 2.79706 0.00008 0.00032 0.00002 0.00034 2.79740 R24 3.91963 -0.00005 -0.00020 -0.00018 -0.00038 3.91925 R25 2.68038 -0.00002 -0.00015 -0.00003 -0.00018 2.68020 R26 2.03781 -0.00001 0.00003 -0.00002 0.00002 2.03783 R27 3.92626 -0.00002 -0.00007 -0.00014 -0.00021 3.92605 R28 2.69175 0.00000 0.00005 -0.00001 0.00003 2.69178 R29 2.03901 -0.00000 -0.00000 -0.00000 -0.00001 2.03901 R30 3.94782 0.00004 0.00022 0.00019 0.00041 3.94823 R31 2.67696 -0.00001 -0.00013 -0.00001 -0.00013 2.67682 R32 2.03813 0.00000 0.00001 0.00000 0.00001 2.03815 R33 3.94816 0.00005 0.00017 0.00022 0.00039 3.94855 R34 2.03646 0.00001 0.00000 0.00001 0.00001 2.03647 R35 3.92268 -0.00001 -0.00007 -0.00002 -0.00010 3.92258 R36 2.29997 -0.00001 0.00002 -0.00003 -0.00002 2.29995 R37 2.86258 0.00023 0.00026 0.00039 0.00065 2.86323 R38 2.06486 -0.00004 0.00007 -0.00006 0.00001 2.06488 R39 2.06735 -0.00005 -0.00006 -0.00006 -0.00013 2.06722 R40 2.05622 0.00001 -0.00001 -0.00000 -0.00001 2.05621 A1 1.90694 -0.00000 0.00000 -0.00001 -0.00001 1.90692 A2 1.94095 -0.00000 0.00003 -0.00002 0.00001 1.94096 A3 1.91912 0.00001 -0.00002 0.00004 0.00002 1.91914 A4 1.91640 -0.00000 0.00000 -0.00001 -0.00000 1.91640 A5 1.90708 -0.00000 -0.00002 -0.00001 -0.00002 1.90706 A6 1.87292 -0.00000 0.00000 0.00001 0.00001 1.87293 A7 2.05661 0.00001 -0.00000 0.00001 0.00001 2.05662 A8 2.11521 -0.00000 0.00000 -0.00001 -0.00001 2.11520 A9 2.11116 -0.00000 0.00000 -0.00001 -0.00000 2.11116 A10 2.23689 -0.00001 -0.00001 -0.00002 -0.00003 2.23686 A11 2.17143 0.00000 0.00001 0.00000 0.00001 2.17144 A12 2.17034 -0.00002 0.00005 -0.00020 -0.00015 2.17019 A13 1.87458 0.00001 0.00000 0.00001 0.00001 1.87459 A14 1.88448 -0.00000 -0.00001 -0.00001 -0.00002 1.88446 A15 2.20364 0.00001 0.00001 0.00002 0.00003 2.20368 A16 2.19506 -0.00001 -0.00000 -0.00001 -0.00001 2.19505 A17 2.18548 -0.00001 -0.00008 -0.00011 -0.00019 2.18529 A18 1.88905 -0.00000 0.00001 -0.00000 0.00001 1.88907 A19 2.20067 0.00000 -0.00003 -0.00003 -0.00006 2.20062 A20 2.19298 -0.00000 0.00001 0.00003 0.00005 2.19303 A21 2.17312 -0.00000 0.00001 0.00000 0.00001 2.17312 A22 1.88848 -0.00000 -0.00002 -0.00000 -0.00002 1.88846 A23 2.19277 0.00000 0.00001 0.00003 0.00005 2.19281 A24 2.20143 -0.00000 0.00000 -0.00003 -0.00003 2.20140 A25 2.17311 -0.00001 -0.00005 -0.00009 -0.00014 2.17297 A26 1.88816 0.00000 0.00001 0.00000 0.00002 1.88818 A27 2.17489 -0.00000 0.00001 0.00003 0.00004 2.17493 A28 2.22004 0.00000 -0.00002 -0.00004 -0.00006 2.21998 A29 2.17489 -0.00000 0.00002 0.00001 0.00003 2.17492 A30 1.87461 -0.00000 -0.00016 -0.00001 -0.00017 1.87444 A31 2.23707 -0.00000 0.00008 -0.00003 0.00005 2.23713 A32 2.17127 0.00000 0.00008 0.00003 0.00012 2.17138 A33 2.17205 -0.00005 0.00030 -0.00043 -0.00014 2.17191 A34 1.88446 0.00000 0.00007 -0.00000 0.00007 1.88453 A35 2.20399 0.00000 -0.00003 -0.00010 -0.00012 2.20386 A36 2.19473 -0.00000 -0.00004 0.00010 0.00006 2.19479 A37 2.18585 -0.00002 -0.00016 -0.00018 -0.00033 2.18552 A38 1.88902 0.00000 -0.00000 0.00001 0.00001 1.88903 A39 2.20053 0.00000 -0.00004 0.00000 -0.00004 2.20049 A40 2.19316 -0.00001 0.00004 -0.00001 0.00003 2.19319 A41 2.17282 0.00001 0.00001 0.00004 0.00005 2.17287 A42 1.88847 -0.00001 0.00004 -0.00000 0.00004 1.88851 A43 2.19279 0.00001 0.00001 0.00004 0.00005 2.19284 A44 2.20139 -0.00000 -0.00006 -0.00003 -0.00009 2.20131 A45 2.17222 0.00001 0.00005 0.00010 0.00015 2.17237 A46 1.88820 0.00000 0.00005 0.00001 0.00006 1.88826 A47 2.17467 0.00000 0.00003 0.00008 0.00011 2.17478 A48 2.22023 -0.00000 -0.00008 -0.00009 -0.00017 2.22007 A49 2.17546 -0.00002 -0.00001 -0.00010 -0.00010 2.17536 A50 2.11026 0.00020 -0.00000 0.00029 0.00029 2.11055 A51 2.05719 -0.00008 -0.00011 -0.00010 -0.00022 2.05697 A52 2.11552 -0.00012 0.00012 -0.00018 -0.00007 2.11545 A53 1.94204 -0.00008 -0.00050 -0.00019 -0.00069 1.94135 A54 1.91932 -0.00007 0.00039 -0.00021 0.00018 1.91949 A55 1.90692 0.00003 -0.00015 0.00002 -0.00014 1.90678 A56 1.87243 0.00006 -0.00022 0.00022 0.00000 1.87243 A57 1.91635 0.00002 0.00012 0.00005 0.00017 1.91652 A58 1.90633 0.00004 0.00038 0.00012 0.00050 1.90683 A59 1.17529 -0.00000 0.00001 0.00001 0.00001 1.17531 A60 1.17449 -0.00000 0.00000 -0.00001 -0.00000 1.17448 A61 2.80624 0.00001 0.00007 0.00000 0.00008 2.80631 A62 2.17787 0.00001 0.00009 -0.00001 0.00008 2.17795 A63 1.90672 0.00001 0.00013 0.00005 0.00019 1.90691 A64 2.14938 -0.00000 0.00007 0.00004 0.00011 2.14949 A65 2.75115 -0.00001 -0.00007 -0.00000 -0.00007 2.75107 A66 1.17120 -0.00000 0.00001 0.00001 0.00002 1.17122 A67 1.18004 -0.00000 -0.00001 -0.00000 -0.00001 1.18003 A68 2.17867 0.00001 -0.00012 -0.00007 -0.00019 2.17848 A69 1.92942 -0.00000 -0.00017 -0.00015 -0.00032 1.92910 A70 2.19050 -0.00000 -0.00017 -0.00010 -0.00027 2.19023 A71 2.79297 -0.00001 -0.00010 -0.00007 -0.00018 2.79280 A72 2.78521 0.00002 0.00009 0.00004 0.00013 2.78535 A73 1.17074 -0.00000 0.00000 0.00000 0.00000 1.17074 A74 1.90835 -0.00000 -0.00029 -0.00012 -0.00041 1.90794 A75 2.19143 -0.00000 -0.00033 -0.00019 -0.00053 2.19091 A76 2.81162 -0.00001 -0.00035 -0.00018 -0.00053 2.81109 A77 2.75611 0.00002 0.00026 0.00016 0.00043 2.75654 A78 2.15354 0.00001 0.00007 0.00006 0.00013 2.15366 A79 2.15078 -0.00001 -0.00030 -0.00010 -0.00040 2.15038 A80 2.79414 -0.00001 -0.00033 -0.00015 -0.00048 2.79366 A81 2.75549 0.00001 0.00041 0.00020 0.00061 2.75610 A82 2.13192 0.00002 0.00032 0.00020 0.00052 2.13243 A83 1.87243 0.00000 0.00002 0.00007 0.00009 1.87252 A84 2.75177 -0.00001 -0.00019 -0.00004 -0.00023 2.75154 A85 2.78409 0.00000 0.00027 0.00010 0.00037 2.78446 A86 2.15213 0.00001 0.00036 0.00017 0.00054 2.15267 A87 1.87140 0.00001 0.00027 0.00017 0.00044 1.87184 A88 2.12192 -0.00000 -0.00002 0.00005 0.00003 2.12194 A89 1.17539 -0.00000 0.00005 -0.00000 0.00005 1.17543 A90 1.17455 -0.00000 0.00004 -0.00001 0.00003 1.17458 A91 1.17130 -0.00001 -0.00004 -0.00002 -0.00006 1.17124 A92 1.17991 0.00000 0.00004 0.00003 0.00007 1.17998 A93 1.17085 -0.00001 -0.00002 -0.00004 -0.00006 1.17079 D1 -3.06381 -0.00000 0.00024 -0.00027 -0.00004 -3.06385 D2 0.09925 0.00000 0.00016 0.00008 0.00023 0.09949 D3 -0.94557 -0.00001 0.00026 -0.00030 -0.00004 -0.94561 D4 2.21749 -0.00000 0.00018 0.00005 0.00023 2.21772 D5 1.12641 -0.00000 0.00027 -0.00028 -0.00001 1.12641 D6 -1.99371 0.00000 0.00019 0.00007 0.00026 -1.99345 D7 0.04946 0.00001 -0.00004 -0.00011 -0.00015 0.04931 D8 -3.12110 -0.00001 0.00004 -0.00041 -0.00037 -3.12147 D9 1.62811 -0.00001 -0.00002 -0.00032 -0.00033 1.62778 D10 -3.11355 -0.00000 0.00004 -0.00046 -0.00042 -3.11397 D11 -0.00092 -0.00001 0.00012 -0.00076 -0.00064 -0.00156 D12 -1.53490 -0.00001 0.00006 -0.00066 -0.00060 -1.53550 D13 3.12227 -0.00002 0.00003 -0.00026 -0.00023 3.12204 D14 -0.01597 -0.00001 0.00015 -0.00015 0.00001 -0.01596 D15 0.00571 -0.00000 -0.00004 -0.00000 -0.00004 0.00567 D16 -3.13252 0.00001 0.00008 0.00011 0.00020 -3.13233 D17 -3.12405 0.00002 -0.00003 0.00026 0.00023 -3.12383 D18 0.00409 0.00001 -0.00005 0.00023 0.00019 0.00427 D19 -0.00632 0.00001 0.00004 0.00001 0.00004 -0.00628 D20 3.12182 -0.00000 0.00002 -0.00002 0.00000 3.12182 D21 -2.80364 0.00001 0.00001 0.00002 0.00003 -2.80360 D22 2.72283 0.00001 0.00000 0.00002 0.00002 2.72286 D23 -1.34051 -0.00001 -0.00092 -0.00033 -0.00125 -1.34176 D24 -0.73524 -0.00000 -0.00040 -0.00021 -0.00061 -0.73585 D25 -0.00988 -0.00001 -0.00041 -0.00019 -0.00059 -0.01047 D26 0.72335 -0.00001 -0.00037 -0.00021 -0.00058 0.72277 D27 1.32343 -0.00001 -0.00013 -0.00015 -0.00028 1.32315 D28 -0.00296 0.00000 0.00003 -0.00000 0.00003 -0.00294 D29 -3.11286 0.00000 -0.00002 -0.00002 -0.00004 -3.11290 D30 3.13529 -0.00001 -0.00009 -0.00012 -0.00021 3.13508 D31 0.02540 -0.00001 -0.00014 -0.00014 -0.00028 0.02512 D32 -2.75727 0.00001 0.00002 0.00001 0.00003 -2.75724 D33 2.77124 0.00001 0.00001 0.00002 0.00003 2.77127 D34 -0.74102 -0.00000 -0.00034 -0.00009 -0.00042 -0.74144 D35 0.01259 0.00000 -0.00031 -0.00012 -0.00042 0.01216 D36 0.74966 -0.00001 -0.00045 -0.00021 -0.00065 0.74900 D37 1.39763 -0.00002 -0.00089 -0.00057 -0.00146 1.39617 D38 -1.39813 0.00000 0.00002 0.00020 0.00023 -1.39790 D39 -0.00097 0.00000 -0.00001 0.00001 0.00000 -0.00097 D40 -3.10999 0.00001 0.00005 0.00012 0.00016 -3.10983 D41 3.10910 -0.00000 0.00004 0.00002 0.00007 3.10917 D42 0.00008 0.00001 0.00010 0.00013 0.00023 0.00031 D43 2.76763 0.00001 -0.00002 -0.00003 -0.00005 2.76757 D44 -2.74844 0.00000 -0.00004 -0.00005 -0.00009 -2.74853 D45 -0.01985 -0.00001 -0.00017 -0.00006 -0.00024 -0.02008 D46 0.71720 0.00000 -0.00017 -0.00004 -0.00021 0.71699 D47 1.31363 -0.00002 -0.00073 -0.00036 -0.00109 1.31254 D48 -1.36584 0.00000 0.00049 0.00028 0.00077 -1.36507 D49 -0.76371 -0.00001 -0.00007 0.00000 -0.00007 -0.76379 D50 0.00454 -0.00000 -0.00002 -0.00001 -0.00003 0.00451 D51 -3.12315 0.00000 -0.00000 0.00002 0.00001 -3.12314 D52 3.11336 -0.00001 -0.00007 -0.00012 -0.00019 3.11317 D53 -0.01433 -0.00000 -0.00006 -0.00009 -0.00015 -0.01448 D54 -2.76577 0.00001 0.00001 0.00004 0.00005 -2.76571 D55 2.74850 0.00001 0.00001 0.00004 0.00005 2.74855 D56 0.69464 -0.00000 0.00011 0.00010 0.00021 0.69486 D57 1.22493 0.00001 0.00031 0.00037 0.00068 1.22561 D58 -1.27552 0.00001 0.00013 0.00005 0.00018 -1.27534 D59 -0.74254 -0.00000 0.00004 0.00005 0.00010 -0.74245 D60 -0.02780 -0.00001 -0.00008 0.00002 -0.00006 -0.02786 D61 -2.73911 0.00000 -0.00002 -0.00003 -0.00005 -2.73916 D62 2.78869 0.00000 -0.00003 -0.00005 -0.00008 2.78861 D63 1.30105 0.00001 0.00063 0.00025 0.00087 1.30193 D64 -1.18629 -0.00001 -0.00067 -0.00051 -0.00118 -1.18747 D65 -0.66659 -0.00001 -0.00026 -0.00018 -0.00044 -0.66704 D66 0.04416 -0.00001 -0.00022 -0.00017 -0.00039 0.04376 D67 0.76070 -0.00001 -0.00011 -0.00011 -0.00022 0.76048 D68 0.00516 0.00000 -0.00004 0.00007 0.00003 0.00519 D69 -3.13302 0.00002 0.00014 0.00018 0.00032 -3.13269 D70 3.12389 -0.00004 0.00044 -0.00042 0.00002 3.12391 D71 -0.01429 -0.00002 0.00063 -0.00032 0.00031 -0.01398 D72 -0.00585 -0.00000 0.00005 -0.00005 -0.00000 -0.00585 D73 3.12257 -0.00001 0.00005 -0.00013 -0.00008 3.12249 D74 -3.12566 0.00004 -0.00042 0.00042 0.00001 -3.12565 D75 0.00277 0.00003 -0.00042 0.00034 -0.00007 0.00270 D76 -3.11419 0.00001 -0.00040 -0.00023 -0.00063 -3.11482 D77 0.04938 0.00001 -0.00052 -0.00032 -0.00085 0.04853 D78 0.00096 -0.00004 0.00016 -0.00081 -0.00065 0.00031 D79 -3.11866 -0.00004 0.00004 -0.00089 -0.00086 -3.11952 D80 -1.53403 -0.00002 -0.00011 -0.00061 -0.00071 -1.53474 D81 1.62953 -0.00002 -0.00023 -0.00069 -0.00093 1.62860 D82 -1.34550 0.00001 0.00050 0.00018 0.00069 -1.34482 D83 -0.73660 -0.00000 -0.00018 -0.00009 -0.00027 -0.73688 D84 -0.01051 -0.00001 -0.00033 -0.00013 -0.00046 -0.01097 D85 0.72318 -0.00001 -0.00042 -0.00018 -0.00060 0.72258 D86 1.32630 -0.00001 -0.00098 -0.00041 -0.00139 1.32491 D87 -2.80384 0.00000 -0.00001 0.00003 0.00002 -2.80382 D88 2.72247 0.00001 0.00003 0.00007 0.00010 2.72257 D89 -0.00254 -0.00000 0.00002 -0.00007 -0.00004 -0.00258 D90 -3.11257 0.00000 0.00011 -0.00001 0.00009 -3.11248 D91 3.13566 -0.00002 -0.00016 -0.00017 -0.00034 3.13533 D92 0.02564 -0.00001 -0.00008 -0.00012 -0.00020 0.02543 D93 -0.74210 -0.00001 0.00005 -0.00010 -0.00005 -0.74215 D94 0.01179 -0.00001 -0.00008 -0.00018 -0.00026 0.01153 D95 0.74852 -0.00002 -0.00010 -0.00022 -0.00032 0.74820 D96 1.39636 -0.00002 -0.00047 -0.00053 -0.00100 1.39536 D97 -1.39936 -0.00000 0.00042 0.00022 0.00064 -1.39872 D98 -2.75680 -0.00000 0.00000 -0.00014 -0.00014 -2.75693 D99 2.77165 0.00000 0.00005 -0.00011 -0.00006 2.77159 D100 -0.00110 0.00000 0.00000 0.00004 0.00004 -0.00106 D101 -3.10932 0.00000 0.00001 -0.00000 0.00001 -3.10931 D102 3.10909 -0.00000 -0.00008 -0.00001 -0.00009 3.10900 D103 0.00088 -0.00000 -0.00007 -0.00005 -0.00012 0.00075 D104 -0.02041 -0.00001 -0.00009 0.00001 -0.00009 -0.02049 D105 0.71592 -0.00000 0.00004 0.00008 0.00012 0.71604 D106 1.30804 0.00001 0.00044 0.00025 0.00070 1.30873 D107 -1.36240 -0.00001 -0.00034 -0.00006 -0.00041 -1.36281 D108 -0.76370 -0.00000 -0.00008 0.00003 -0.00005 -0.76375 D109 2.76747 0.00000 -0.00006 -0.00000 -0.00006 2.76741 D110 -2.74872 0.00001 0.00001 0.00002 0.00004 -2.74868 D111 0.00433 0.00000 -0.00003 0.00001 -0.00002 0.00430 D112 -3.12366 0.00001 -0.00003 0.00009 0.00006 -3.12360 D113 3.11234 -0.00000 -0.00004 0.00005 0.00001 3.11234 D114 -0.01565 0.00001 -0.00004 0.00013 0.00009 -0.01556 D115 0.69550 -0.00000 -0.00010 0.00004 -0.00006 0.69544 D116 1.22414 0.00002 0.00055 0.00047 0.00102 1.22516 D117 -1.27132 -0.00001 -0.00077 -0.00039 -0.00116 -1.27248 D118 -0.74084 -0.00000 -0.00032 -0.00009 -0.00041 -0.74125 D119 -0.02677 -0.00000 -0.00023 -0.00004 -0.00027 -0.02704 D120 -2.76576 0.00001 0.00008 0.00006 0.00014 -2.76562 D121 2.74864 0.00000 -0.00002 0.00001 -0.00001 2.74863 D122 1.30497 -0.00000 -0.00042 -0.00015 -0.00058 1.30440 D123 -1.18686 -0.00001 -0.00056 -0.00049 -0.00105 -1.18790 D124 -0.66539 -0.00001 -0.00053 -0.00033 -0.00086 -0.66625 D125 0.04541 -0.00001 -0.00052 -0.00030 -0.00082 0.04459 D126 0.76251 -0.00001 -0.00050 -0.00028 -0.00078 0.76173 D127 -2.73881 -0.00000 -0.00014 -0.00011 -0.00025 -2.73906 D128 2.78888 0.00000 -0.00008 -0.00009 -0.00017 2.78871 D129 -0.93993 -0.00000 -0.00289 0.00021 -0.00268 -0.94261 D130 1.13225 -0.00001 -0.00322 0.00023 -0.00299 1.12926 D131 -3.05879 0.00000 -0.00261 0.00026 -0.00235 -3.06114 D132 2.22370 -0.00001 -0.00301 0.00011 -0.00289 2.22081 D133 -1.98730 -0.00002 -0.00334 0.00013 -0.00321 -1.99051 D134 0.10484 -0.00000 -0.00273 0.00016 -0.00257 0.10227 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.007316 0.001800 NO RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-4.295081D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100961 -0.073395 0.033075 2 6 0 -0.090708 -0.012677 1.547240 3 6 0 1.222233 -0.026941 2.230668 4 6 0 2.530000 -0.036743 1.639076 5 6 0 3.484820 -0.022643 2.687770 6 6 0 2.784518 -0.000163 3.927908 7 6 0 1.395144 0.001034 3.651524 8 1 0 0.588815 0.031442 4.365855 9 1 0 3.238526 0.042203 4.905321 10 1 0 4.557197 -0.000383 2.570613 11 1 0 2.752694 -0.048987 0.584053 12 8 0 -1.127452 0.023340 2.183643 13 1 0 -1.124404 0.024727 -0.323115 14 1 0 0.518465 0.716523 -0.398404 15 1 0 0.308771 -1.029612 -0.305044 16 6 0 3.452287 3.373393 2.667547 17 6 0 2.474493 3.377314 1.616590 18 6 0 1.188660 3.367678 2.215022 19 6 0 1.355495 3.354289 3.629584 20 6 0 2.743681 3.354162 3.911451 21 1 0 3.211465 3.330195 4.881989 22 1 0 0.559159 3.316534 4.355996 23 1 0 0.244869 3.342400 1.692672 24 1 0 2.676441 3.382814 0.557311 25 6 0 4.927446 3.359657 2.544801 26 8 0 5.637087 3.329891 3.533138 27 6 0 5.522520 3.412956 1.152412 28 1 0 5.116849 2.621069 0.518137 29 1 0 5.277357 4.367410 0.677453 30 1 0 6.603914 3.313326 1.220383 31 26 0 2.269458 1.674076 2.788450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515417 0.000000 3 C 2.565622 1.480234 0.000000 4 C 3.082619 2.622427 1.435385 0.000000 5 C 4.461817 3.753040 2.308302 1.418323 0.000000 6 C 4.847791 3.732916 2.306962 2.303230 1.424384 7 C 3.916254 2.576035 1.431612 2.310686 2.301331 8 H 4.388595 2.899705 2.227926 3.347861 3.347497 9 H 5.907988 4.729008 3.350222 3.343142 2.232129 10 H 5.304986 4.759251 3.352350 2.231281 1.078988 11 H 2.906462 3.002330 2.248140 1.078339 2.227628 12 O 2.384949 1.217022 2.350693 3.698258 4.639969 13 H 1.088087 2.137325 3.468600 4.148330 5.505690 14 H 1.092627 2.165261 2.821355 2.960575 4.343973 15 H 1.093872 2.150511 2.875690 3.114361 4.478639 16 C 5.607705 5.027262 4.089776 3.679320 3.396252 17 C 4.587797 4.251718 3.678885 3.414582 3.705118 18 C 4.273757 3.675529 3.394821 3.704186 4.121908 19 C 5.177370 4.214749 3.661617 4.103739 4.101793 20 C 5.906093 4.995884 4.070834 4.087491 3.667355 21 H 6.787383 5.761917 4.717723 4.724103 4.016322 22 H 5.533085 4.403985 4.016904 4.744506 4.742634 23 H 3.813334 3.374952 3.549244 4.079620 4.776088 24 H 4.464770 4.490705 4.067096 3.589573 4.097496 25 C 6.586311 6.127776 5.029545 4.254835 3.679886 26 O 7.533790 6.922730 5.696989 4.957387 4.072639 27 C 6.710522 6.587806 5.611416 4.592651 4.279356 28 H 5.892449 5.925734 5.011262 3.874565 3.789464 29 H 7.004447 6.982679 6.177930 5.279134 5.150450 30 H 7.604928 7.482453 6.414090 5.291035 4.796943 31 Fe 4.032944 3.155333 2.073948 2.077461 2.089521 6 7 8 9 10 6 C 0.000000 7 C 1.416598 0.000000 8 H 2.239176 1.077664 0.000000 9 H 1.078543 2.229744 2.704091 0.000000 10 H 2.232631 3.341699 4.355682 2.681711 0.000000 11 H 3.344362 3.354821 4.357851 4.349449 2.684216 12 O 4.283284 2.918675 2.776273 5.144867 5.697854 13 H 5.775075 4.706001 4.992155 6.809700 6.376119 14 H 4.936153 4.205045 4.813777 5.998578 5.063632 15 H 5.010685 4.230469 4.798078 6.072903 5.232383 16 C 3.662691 4.070976 4.717240 4.018726 3.551420 17 C 4.104346 4.087202 4.723251 4.745784 4.081256 18 C 4.101597 3.666124 4.014520 4.743253 4.776748 19 C 3.658340 3.353561 3.488725 4.017863 4.756694 20 C 3.354614 3.623476 3.986276 3.493096 4.042234 21 H 3.490536 3.987026 4.245758 3.288186 4.271558 22 H 4.016960 3.491088 3.285241 4.266382 5.493072 23 H 4.755925 4.040416 4.269268 5.493123 5.526405 24 H 4.776729 4.759445 5.485881 5.511880 4.363101 25 C 4.218236 4.998233 5.763417 4.407948 3.380476 26 O 4.402528 5.393457 6.087547 4.294750 3.630887 27 C 5.181642 5.909484 6.789867 5.537412 3.820213 28 H 4.892562 5.525738 6.481836 5.424577 3.376074 29 H 5.987937 6.556059 7.374778 6.382720 4.814592 30 H 5.735650 6.634230 7.539640 5.966980 4.122237 31 Fe 2.089672 2.075667 2.830374 2.843105 2.843416 11 12 13 14 15 11 H 0.000000 12 O 4.197553 0.000000 13 H 3.982496 2.506760 0.000000 14 H 2.557930 3.139508 1.784172 0.000000 15 H 2.779366 3.060230 1.779311 1.761158 0.000000 16 C 4.067316 5.694824 6.411218 5.006627 6.172879 17 C 3.589299 4.954261 5.287188 3.868598 5.272952 18 C 4.096323 4.068164 4.792466 3.782562 5.144035 19 C 4.775951 4.398976 5.732339 4.887035 5.982935 20 C 4.759525 5.391230 6.631649 5.521193 6.551724 21 H 5.486492 6.086260 7.537837 6.478123 7.371489 22 H 5.510525 4.290560 5.963595 5.419044 6.377850 23 H 4.361161 3.624979 4.116462 3.367889 4.807228 24 H 3.432753 5.329223 5.147652 3.560808 5.081242 25 C 4.493655 6.922661 7.481417 5.923489 6.979932 26 O 5.332321 7.649405 8.456510 6.963261 7.882123 27 C 4.469902 7.534923 7.605188 5.892058 7.003126 28 H 3.566900 6.965156 6.811896 5.060876 6.092840 29 H 5.087947 7.884233 7.800165 6.093725 7.401350 30 H 5.151890 8.457299 8.539565 6.811501 7.798517 31 Fe 2.839336 3.824882 4.890858 3.760176 4.552354 16 17 18 19 20 16 C 0.000000 17 C 1.435481 0.000000 18 C 2.308423 1.418302 0.000000 19 C 2.307036 2.303222 1.424429 0.000000 20 C 1.431708 2.310711 2.301335 1.416513 0.000000 21 H 2.227917 3.347862 3.347515 2.239134 1.077655 22 H 3.350266 3.343134 2.232187 1.078541 2.229613 23 H 3.352442 2.231195 1.078995 2.232769 3.341733 24 H 2.248360 1.078372 2.227494 3.344335 3.354936 25 C 1.480321 2.622759 3.753311 3.733044 2.576158 26 O 2.350424 3.698297 4.639759 4.282747 2.918134 27 C 2.565748 3.083374 4.462458 4.848084 3.916337 28 H 2.820766 2.959822 4.343675 4.936243 4.205227 29 H 2.877399 3.117421 4.481186 5.012234 4.231421 30 H 3.468522 4.148878 5.506109 5.775104 4.705838 31 Fe 2.073976 2.077574 2.089314 2.089485 2.075742 21 22 23 24 25 21 H 0.000000 22 H 2.703993 0.000000 23 H 4.355753 2.681929 0.000000 24 H 4.357965 4.349401 2.683882 0.000000 25 C 2.899639 4.729082 4.759512 3.002946 0.000000 26 O 2.775435 5.144183 5.697674 4.198068 1.217081 27 C 4.388345 5.908231 5.305701 2.907786 1.515157 28 H 4.814204 5.998781 5.063205 2.556831 2.165353 29 H 4.798109 6.074324 5.235193 2.783635 2.150580 30 H 4.991628 6.809636 6.376626 3.983659 2.137001 31 Fe 2.830726 2.842533 2.843061 2.839613 3.156810 26 27 28 29 30 26 O 0.000000 27 C 2.384928 0.000000 28 H 3.140591 1.092685 0.000000 29 H 3.059541 1.093926 1.760924 0.000000 30 H 2.506764 1.088099 1.784302 1.779219 0.000000 31 Fe 3.825860 4.035187 3.762811 4.556074 4.892186 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.344348 -0.272141 1.901280 2 6 0 -3.061036 -0.121759 0.420196 3 6 0 -1.913487 0.722422 0.018224 4 6 0 -0.969413 1.396720 0.863432 5 6 0 -0.033262 2.061400 0.030688 6 6 0 -0.382546 1.804573 -1.326113 7 6 0 -1.534211 0.979786 -1.338031 8 1 0 -2.046762 0.588995 -2.201705 9 1 0 0.159154 2.152941 -2.191247 10 1 0 0.816783 2.636816 0.363153 11 1 0 -0.965943 1.397910 1.941766 12 8 0 -3.766516 -0.657845 -0.414101 13 1 0 -4.160303 -0.978336 2.040703 14 1 0 -2.459023 -0.618413 2.439917 15 1 0 -3.627112 0.694822 2.327406 16 6 0 1.912725 -0.721915 0.002004 17 6 0 0.968367 -1.414578 0.832070 18 6 0 0.031572 -2.059743 -0.015136 19 6 0 0.380944 -1.772988 -1.365954 20 6 0 1.533153 -0.949044 -1.359659 21 1 0 2.046177 -0.539786 -2.214443 22 1 0 -0.161363 -2.101120 -2.238584 23 1 0 -0.818917 -2.641652 0.304680 24 1 0 0.964929 -1.440139 1.910134 25 6 0 3.062332 0.110626 0.422279 26 8 0 3.767781 0.664124 -0.400684 27 6 0 3.347613 0.226600 1.905810 28 1 0 2.462903 0.559259 2.454068 29 1 0 3.631885 -0.749689 2.309197 30 1 0 4.163283 0.929989 2.060364 31 26 0 -0.000240 0.004554 -0.335910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8806646 0.3440102 0.3343297 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1633.9127460257 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.002235 0.000029 0.000065 Ang= 0.26 deg. 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. SCF Done: E(RB3LYP) = -1956.30582010 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000169 0.000004920 -0.000002587 2 6 0.000000852 0.000022781 0.000001901 3 6 0.000009185 -0.000041585 0.000032653 4 6 -0.000012592 0.000003280 -0.000023321 5 6 0.000015923 0.000012345 -0.000017950 6 6 0.000021657 -0.000018487 -0.000020159 7 6 0.000008768 -0.000003713 -0.000013094 8 1 0.000006189 -0.000003037 0.000007707 9 1 -0.000007459 0.000009686 0.000000948 10 1 -0.000001548 -0.000003310 -0.000007370 11 1 -0.000004965 0.000005634 -0.000002198 12 8 -0.000001210 0.000000265 0.000000108 13 1 -0.000001692 0.000003104 0.000000107 14 1 -0.000001932 0.000004585 -0.000001510 15 1 -0.000002492 0.000003096 -0.000002154 16 6 -0.000092243 0.000161501 -0.000024702 17 6 0.000071083 -0.000026193 -0.000005605 18 6 0.000014541 0.000006711 0.000006246 19 6 -0.000054917 0.000006668 -0.000036716 20 6 0.000082960 -0.000018054 -0.000067234 21 1 -0.000013105 -0.000009528 0.000013601 22 1 0.000001526 0.000011474 0.000001335 23 1 -0.000000069 0.000007250 0.000007096 24 1 0.000026989 -0.000010387 0.000020340 25 6 -0.000141610 -0.000076863 0.000224436 26 8 0.000036999 0.000005713 -0.000106953 27 6 0.000048931 -0.000020570 -0.000148352 28 1 0.000022195 -0.000007263 0.000050206 29 1 -0.000003858 -0.000001453 0.000057106 30 1 0.000001356 -0.000005884 -0.000016222 31 26 -0.000029292 -0.000022683 0.000072335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224436 RMS 0.000045601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131871 RMS 0.000017503 Search for a local minimum. Step number 21 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -6.54D-07 DEPred=-4.30D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.98D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00111 0.00355 0.00560 0.01017 0.01118 Eigenvalues --- 0.02609 0.02918 0.03020 0.03140 0.03169 Eigenvalues --- 0.03247 0.03273 0.03354 0.03410 0.03491 Eigenvalues --- 0.03568 0.03598 0.03636 0.03668 0.03769 Eigenvalues --- 0.03784 0.03797 0.03820 0.03916 0.03951 Eigenvalues --- 0.04185 0.04390 0.04624 0.04741 0.04893 Eigenvalues --- 0.05345 0.05603 0.05927 0.07208 0.07370 Eigenvalues --- 0.08070 0.08367 0.10707 0.11095 0.11685 Eigenvalues --- 0.12380 0.13141 0.13470 0.13872 0.14167 Eigenvalues --- 0.15509 0.15710 0.16000 0.16007 0.16056 Eigenvalues --- 0.16086 0.16601 0.18038 0.20767 0.23061 Eigenvalues --- 0.24987 0.25058 0.26897 0.28841 0.29272 Eigenvalues --- 0.30229 0.30749 0.31486 0.33961 0.34372 Eigenvalues --- 0.34514 0.34525 0.34648 0.34785 0.34814 Eigenvalues --- 0.34901 0.35026 0.35032 0.35471 0.36105 Eigenvalues --- 0.36133 0.36137 0.36141 0.36176 0.36192 Eigenvalues --- 0.36213 0.36288 0.37765 0.39478 0.51889 Eigenvalues --- 0.96387 0.98053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.02055201D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.17010 -0.30119 -1.27092 0.40200 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00145948 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86372 0.00000 0.00001 0.00001 0.00002 2.86374 R2 2.05619 0.00000 0.00000 -0.00000 0.00000 2.05619 R3 2.06477 0.00000 -0.00000 0.00000 0.00000 2.06477 R4 2.06712 -0.00000 0.00000 -0.00000 0.00000 2.06712 R5 2.79724 0.00000 0.00004 -0.00001 0.00002 2.79726 R6 2.29984 0.00000 -0.00002 0.00001 -0.00001 2.29983 R7 2.71248 -0.00001 0.00002 -0.00001 0.00001 2.71250 R8 2.70535 -0.00001 -0.00010 0.00003 -0.00007 2.70529 R9 3.91919 -0.00000 0.00006 -0.00002 0.00003 3.91923 R10 2.68024 -0.00000 0.00002 0.00001 0.00002 2.68027 R11 2.03777 0.00000 0.00000 0.00000 0.00000 2.03777 R12 3.92583 0.00000 -0.00007 -0.00003 -0.00009 3.92574 R13 2.69170 0.00000 -0.00001 0.00002 0.00001 2.69170 R14 2.03899 0.00000 0.00001 -0.00000 0.00000 2.03899 R15 3.94862 0.00001 -0.00022 0.00003 -0.00018 3.94844 R16 2.67698 -0.00001 0.00004 -0.00003 0.00001 2.67699 R17 2.03815 -0.00000 -0.00001 0.00000 -0.00001 2.03814 R18 3.94891 0.00001 -0.00004 0.00002 -0.00002 3.94888 R19 2.03649 -0.00000 0.00000 -0.00000 0.00000 2.03649 R20 3.92244 0.00001 0.00015 -0.00000 0.00015 3.92259 R21 2.71267 -0.00006 0.00048 -0.00034 0.00015 2.71281 R22 2.70554 -0.00005 0.00028 -0.00024 0.00004 2.70558 R23 2.79740 -0.00005 0.00059 -0.00041 0.00018 2.79758 R24 3.91925 -0.00004 -0.00056 0.00010 -0.00046 3.91878 R25 2.68020 0.00002 -0.00031 0.00019 -0.00013 2.68008 R26 2.03783 -0.00001 0.00004 -0.00004 -0.00001 2.03782 R27 3.92605 -0.00001 -0.00031 0.00004 -0.00027 3.92578 R28 2.69178 -0.00001 0.00006 -0.00006 0.00001 2.69179 R29 2.03901 -0.00000 -0.00001 -0.00000 -0.00001 2.03900 R30 3.94823 0.00002 0.00065 -0.00022 0.00043 3.94866 R31 2.67682 0.00003 -0.00024 0.00017 -0.00007 2.67676 R32 2.03815 -0.00000 0.00003 -0.00001 0.00001 2.03816 R33 3.94855 0.00003 0.00059 -0.00012 0.00046 3.94902 R34 2.03647 0.00001 0.00001 0.00001 0.00002 2.03649 R35 3.92258 -0.00001 -0.00016 0.00007 -0.00009 3.92249 R36 2.29995 -0.00007 -0.00000 -0.00007 -0.00008 2.29987 R37 2.86323 0.00008 0.00099 -0.00023 0.00076 2.86399 R38 2.06488 -0.00003 0.00005 -0.00006 -0.00002 2.06486 R39 2.06722 -0.00002 -0.00019 0.00003 -0.00016 2.06706 R40 2.05621 -0.00000 -0.00002 -0.00000 -0.00002 2.05619 A1 1.90692 -0.00000 -0.00002 -0.00001 -0.00002 1.90690 A2 1.94096 0.00000 0.00003 0.00000 0.00003 1.94099 A3 1.91914 0.00000 0.00001 0.00001 0.00002 1.91915 A4 1.91640 -0.00000 -0.00000 -0.00001 -0.00001 1.91639 A5 1.90706 -0.00000 -0.00004 0.00001 -0.00003 1.90703 A6 1.87293 -0.00000 0.00002 -0.00000 0.00002 1.87295 A7 2.05662 0.00001 0.00001 0.00002 0.00003 2.05664 A8 2.11520 -0.00000 -0.00001 -0.00000 -0.00001 2.11519 A9 2.11116 -0.00000 0.00000 -0.00002 -0.00001 2.11114 A10 2.23686 -0.00001 -0.00005 0.00002 -0.00003 2.23683 A11 2.17144 0.00000 0.00002 -0.00002 0.00000 2.17145 A12 2.17019 -0.00001 -0.00019 -0.00003 -0.00022 2.16998 A13 1.87459 0.00000 0.00002 -0.00000 0.00002 1.87461 A14 1.88446 -0.00000 -0.00003 0.00001 -0.00003 1.88443 A15 2.20368 0.00001 0.00005 -0.00002 0.00003 2.20371 A16 2.19505 -0.00001 -0.00002 0.00002 -0.00001 2.19504 A17 2.18529 -0.00001 -0.00028 0.00005 -0.00022 2.18507 A18 1.88907 -0.00000 0.00002 -0.00002 0.00000 1.88907 A19 2.20062 0.00000 -0.00009 0.00003 -0.00006 2.20056 A20 2.19303 -0.00000 0.00007 -0.00002 0.00005 2.19308 A21 2.17312 -0.00000 0.00002 -0.00005 -0.00002 2.17310 A22 1.88846 -0.00000 -0.00003 0.00002 -0.00002 1.88845 A23 2.19281 0.00000 0.00006 -0.00000 0.00006 2.19287 A24 2.20140 -0.00000 -0.00004 -0.00002 -0.00005 2.20135 A25 2.17297 -0.00000 -0.00021 0.00004 -0.00017 2.17280 A26 1.88818 -0.00000 0.00002 -0.00001 0.00002 1.88819 A27 2.17493 -0.00000 0.00007 -0.00001 0.00005 2.17499 A28 2.21998 0.00000 -0.00009 0.00002 -0.00007 2.21992 A29 2.17492 -0.00000 0.00004 0.00003 0.00007 2.17499 A30 1.87444 0.00003 -0.00031 0.00023 -0.00009 1.87435 A31 2.23713 -0.00002 0.00012 -0.00018 -0.00006 2.23706 A32 2.17138 -0.00001 0.00019 -0.00005 0.00014 2.17153 A33 2.17191 -0.00004 -0.00014 -0.00015 -0.00028 2.17163 A34 1.88453 -0.00001 0.00012 -0.00009 0.00003 1.88456 A35 2.20386 0.00001 -0.00017 -0.00002 -0.00019 2.20367 A36 2.19479 0.00000 0.00005 0.00011 0.00016 2.19495 A37 2.18552 -0.00001 -0.00050 0.00007 -0.00042 2.18509 A38 1.88903 -0.00000 0.00001 0.00000 0.00001 1.88905 A39 2.20049 0.00001 -0.00008 0.00008 -0.00000 2.20049 A40 2.19319 -0.00001 0.00007 -0.00008 -0.00002 2.19318 A41 2.17287 0.00000 0.00007 0.00003 0.00010 2.17297 A42 1.88851 -0.00001 0.00008 -0.00007 0.00001 1.88852 A43 2.19284 0.00001 0.00007 -0.00001 0.00007 2.19291 A44 2.20131 0.00001 -0.00015 0.00007 -0.00007 2.20123 A45 2.17237 0.00001 0.00021 0.00001 0.00022 2.17259 A46 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1.22516 0.00001 0.00149 -0.00008 0.00142 1.22658 D117 -1.27248 -0.00001 -0.00172 -0.00005 -0.00177 -1.27426 D118 -0.74125 -0.00000 -0.00061 -0.00008 -0.00069 -0.74193 D119 -0.02704 -0.00001 -0.00041 -0.00010 -0.00051 -0.02755 D120 -2.76562 0.00000 0.00022 -0.00008 0.00014 -2.76549 D121 2.74863 0.00001 -0.00002 0.00004 0.00001 2.74864 D122 1.30440 -0.00001 -0.00089 0.00004 -0.00085 1.30355 D123 -1.18790 -0.00001 -0.00152 -0.00003 -0.00155 -1.18945 D124 -0.66625 -0.00001 -0.00128 0.00001 -0.00127 -0.66752 D125 0.04459 -0.00001 -0.00123 0.00002 -0.00121 0.04338 D126 0.76173 -0.00001 -0.00116 0.00002 -0.00115 0.76059 D127 -2.73906 0.00001 -0.00040 0.00015 -0.00025 -2.73930 D128 2.78871 0.00000 -0.00026 0.00007 -0.00019 2.78852 D129 -0.94261 -0.00001 -0.00424 -0.00024 -0.00448 -0.94709 D130 1.12926 0.00000 -0.00481 0.00012 -0.00469 1.12457 D131 -3.06114 -0.00000 -0.00375 -0.00021 -0.00396 -3.06511 D132 2.22081 -0.00001 -0.00456 -0.00020 -0.00476 2.21605 D133 -1.99051 -0.00000 -0.00513 0.00016 -0.00497 -1.99548 D134 0.10227 -0.00001 -0.00408 -0.00016 -0.00424 0.09803 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.010913 0.001800 NO RMS Displacement 0.001460 0.001200 NO Predicted change in Energy=-4.909697D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101371 -0.072279 0.033499 2 6 0 -0.090503 -0.013062 1.547730 3 6 0 1.222738 -0.027110 2.230613 4 6 0 2.530252 -0.035947 1.638431 5 6 0 3.485514 -0.021571 2.686737 6 6 0 2.785726 0.000092 3.927182 7 6 0 1.396233 0.000495 3.651369 8 1 0 0.590226 0.030167 4.366097 9 1 0 3.240057 0.042621 4.904435 10 1 0 4.557824 0.001362 2.569073 11 1 0 2.752515 -0.047514 0.583308 12 8 0 -1.126997 0.021672 2.184599 13 1 0 -1.125029 0.025642 -0.322132 14 1 0 0.517429 0.718398 -0.397488 15 1 0 0.308693 -1.027950 -0.305763 16 6 0 3.451940 3.373518 2.668002 17 6 0 2.474566 3.377390 1.616549 18 6 0 1.188507 3.368035 2.214342 19 6 0 1.354648 3.354771 3.628990 20 6 0 2.742657 3.354511 3.911547 21 1 0 3.209776 3.330500 4.882415 22 1 0 0.557991 3.317271 4.355073 23 1 0 0.244967 3.342778 1.691547 24 1 0 2.677191 3.382369 0.557400 25 6 0 4.927238 3.359433 2.545825 26 8 0 5.636992 3.330509 3.534055 27 6 0 5.522496 3.410976 1.153011 28 1 0 5.119582 2.615294 0.521752 29 1 0 5.273496 4.362828 0.675037 30 1 0 6.604207 3.315343 1.221488 31 26 0 2.269280 1.674347 2.788398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515427 0.000000 3 C 2.565660 1.480246 0.000000 4 C 3.082623 2.622423 1.435392 0.000000 5 C 4.461837 3.753040 2.308298 1.418336 0.000000 6 C 4.847818 3.732916 2.306951 2.303247 1.424387 7 C 3.916260 2.576017 1.431576 2.310681 2.301326 8 H 4.388645 2.899734 2.227924 3.347870 3.347480 9 H 5.907991 4.728974 3.350188 3.343168 2.232164 10 H 5.304966 4.759232 3.352338 2.231264 1.078990 11 H 2.906470 3.002340 2.248165 1.078341 2.227638 12 O 2.384946 1.217017 2.350692 3.698255 4.639965 13 H 1.088089 2.137317 3.468616 4.148335 5.505691 14 H 1.092627 2.165291 2.821375 2.960651 4.343907 15 H 1.093873 2.150532 2.875824 3.114367 4.478845 16 C 5.607151 5.027209 4.089612 3.678856 3.395306 17 C 4.587125 4.251997 3.678963 3.413862 3.704086 18 C 4.272659 3.675875 3.395356 3.703923 4.121750 19 C 5.176120 4.214547 3.661964 4.103820 4.102209 20 C 5.905137 4.995496 4.070757 4.087466 3.667414 21 H 6.786352 5.761195 4.717406 4.724208 4.016641 22 H 5.531709 4.403730 4.017475 4.744895 4.743585 23 H 3.812045 3.375631 3.550039 4.079354 4.776023 24 H 4.464243 4.491083 4.066893 3.588189 4.095639 25 C 6.585996 6.127613 5.029051 4.254118 3.678262 26 O 7.534034 6.923088 5.697210 4.957646 4.072253 27 C 6.709267 6.586774 5.609776 4.590255 4.275978 28 H 5.892350 5.925020 5.008782 3.870488 3.782908 29 H 6.997924 6.977284 6.172521 5.272831 5.144586 30 H 7.606056 7.483572 6.414868 5.291701 4.796685 31 Fe 4.032389 3.155184 2.073966 2.077411 2.089425 6 7 8 9 10 6 C 0.000000 7 C 1.416604 0.000000 8 H 2.239145 1.077665 0.000000 9 H 1.078539 2.229716 2.703990 0.000000 10 H 2.232665 3.341710 4.355681 2.681814 0.000000 11 H 3.344378 3.354818 4.357869 4.349478 2.684175 12 O 4.283278 2.918655 2.776303 5.144813 5.697844 13 H 5.775062 4.705965 4.992155 6.809645 6.376087 14 H 4.935981 4.204869 4.813596 5.998313 5.063538 15 H 5.011027 4.230761 4.798453 6.073317 5.232522 16 C 3.661881 4.070655 4.717089 4.017636 3.550240 17 C 4.103899 4.087385 4.723839 4.745192 4.079808 18 C 4.102190 3.667223 4.016137 4.743820 4.776255 19 C 3.659341 3.354609 3.490081 4.018938 4.757007 20 C 3.354732 3.623531 3.986332 3.493114 4.042361 21 H 3.490544 3.986646 4.245094 3.288092 4.272229 22 H 4.018653 3.492685 3.287281 4.268326 5.493971 23 H 4.756792 4.041927 4.271512 5.494019 5.525926 24 H 4.775668 4.759261 5.486242 5.510666 4.360598 25 C 4.216562 4.997269 5.762558 4.405776 3.378410 26 O 4.401811 5.393217 6.087232 4.293419 3.630291 27 C 5.178809 5.907557 6.788305 5.534304 3.815926 28 H 4.887036 5.522228 6.478961 5.418410 3.367453 29 H 5.983219 6.551464 7.370814 6.378626 4.808529 30 H 5.735195 6.634421 7.539822 5.965929 4.121425 31 Fe 2.089659 2.075744 2.830492 2.842982 2.843311 11 12 13 14 15 11 H 0.000000 12 O 4.197563 0.000000 13 H 3.982527 2.506735 0.000000 14 H 2.558161 3.139545 1.784169 0.000000 15 H 2.779203 3.060199 1.779293 1.761169 0.000000 16 C 4.066768 5.695192 6.410758 5.005821 6.172212 17 C 3.588149 4.955278 5.286756 3.867424 5.271937 18 C 4.095407 4.069470 4.791423 3.780552 5.142926 19 C 4.775537 4.399360 5.730904 4.885071 5.982019 20 C 4.759312 5.391140 6.630566 5.519829 6.551019 21 H 5.486564 6.085569 7.536573 6.476819 7.370859 22 H 5.510347 4.290817 5.961847 5.416883 6.377028 23 H 4.360054 3.627000 4.115238 3.365364 4.805890 24 H 3.430807 5.330469 5.147627 3.559933 5.079936 25 C 4.493126 6.922781 7.481262 5.923223 6.979373 26 O 5.332743 7.649900 8.456787 6.963481 7.882331 27 C 4.467495 7.534409 7.604349 5.891071 7.001131 28 H 3.563332 6.965033 6.812753 5.061919 6.091195 29 H 5.080834 7.879767 7.794014 6.087064 7.394033 30 H 5.152825 8.458568 8.540842 6.812787 7.799371 31 Fe 2.839145 3.824998 4.890293 3.759347 4.551939 16 17 18 19 20 16 C 0.000000 17 C 1.435558 0.000000 18 C 2.308455 1.418235 0.000000 19 C 2.307051 2.303182 1.424432 0.000000 20 C 1.431729 2.310717 2.301319 1.416478 0.000000 21 H 2.228030 3.347926 3.347469 2.239010 1.077664 22 H 3.350271 3.343110 2.232231 1.078548 2.229545 23 H 3.352474 2.231129 1.078991 2.232760 3.341705 24 H 2.248323 1.078368 2.227518 3.344330 3.354901 25 C 1.480416 2.622875 3.753407 3.733185 2.576357 26 O 2.350818 3.698643 4.640265 4.283465 2.918946 27 C 2.565893 3.083160 4.462256 4.848153 3.916659 28 H 2.821759 2.962344 4.345667 4.937255 4.205583 29 H 2.875537 3.113124 4.477299 5.009929 4.230466 30 H 3.468800 4.148959 5.506209 5.775422 4.706328 31 Fe 2.073731 2.077433 2.089543 2.089730 2.075693 21 22 23 24 25 21 H 0.000000 22 H 2.703744 0.000000 23 H 4.355672 2.681977 0.000000 24 H 4.357991 4.349432 2.683947 0.000000 25 C 2.900028 4.729215 4.759594 3.002844 0.000000 26 O 2.776589 5.144949 5.698150 4.198045 1.217039 27 C 4.389032 5.908324 5.305374 2.907118 1.515559 28 H 4.813965 5.999603 5.065523 2.560263 2.165089 29 H 4.798611 6.072219 5.230669 2.777758 2.150940 30 H 4.992472 6.809999 6.376648 3.983336 2.137297 31 Fe 2.830597 2.842917 2.843341 2.839204 3.156437 26 27 28 29 30 26 O 0.000000 27 C 2.385153 0.000000 28 H 3.138983 1.092675 0.000000 29 H 3.061339 1.093839 1.760983 0.000000 30 H 2.506731 1.088087 1.784324 1.779502 0.000000 31 Fe 3.826272 4.034078 3.761288 4.551872 4.892818 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.344237 -0.263817 1.901744 2 6 0 -3.061126 -0.118967 0.420061 3 6 0 -1.913180 0.723107 0.014770 4 6 0 -0.968869 1.400353 0.857363 5 6 0 -0.032117 2.060936 0.022017 6 6 0 -0.381296 1.798650 -1.333770 7 6 0 -1.533502 0.974567 -1.342442 8 1 0 -2.046104 0.580526 -2.204610 9 1 0 0.160854 2.142858 -2.200280 10 1 0 0.818202 2.637212 0.352294 11 1 0 -0.965479 1.405892 1.935685 12 8 0 -3.767038 -0.657731 -0.412136 13 1 0 -4.160471 -0.969154 2.043867 14 1 0 -2.458982 -0.608501 2.441512 15 1 0 -3.626559 0.704801 2.324393 16 6 0 1.912476 -0.722295 0.005193 17 6 0 0.968195 -1.410679 0.839033 18 6 0 0.031313 -2.060239 -0.004599 19 6 0 0.380388 -1.780467 -1.356960 20 6 0 1.532562 -0.956512 -1.355194 21 1 0 2.045209 -0.551693 -2.212326 22 1 0 -0.162016 -2.113150 -2.227813 23 1 0 -0.819119 -2.640466 0.318391 24 1 0 0.964898 -1.430258 1.917218 25 6 0 3.062111 0.112575 0.421079 26 8 0 3.768260 0.661434 -0.404326 27 6 0 3.346303 0.237100 1.904537 28 1 0 2.462036 0.577482 2.448733 29 1 0 3.625392 -0.737711 2.314824 30 1 0 4.164677 0.938138 2.055347 31 26 0 -0.000248 0.002636 -0.335867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8807097 0.3440687 0.3343505 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1633.9465295577 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.002371 0.000040 0.000090 Ang= 0.27 deg. 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. SCF Done: E(RB3LYP) = -1956.30582059 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001869 0.000002533 -0.000002597 2 6 0.000006839 0.000015564 0.000000762 3 6 -0.000003860 -0.000030636 0.000007489 4 6 -0.000011533 0.000013853 -0.000007273 5 6 0.000012339 0.000002064 -0.000026242 6 6 0.000007911 -0.000011599 -0.000018382 7 6 0.000015051 0.000001412 0.000012815 8 1 0.000003474 -0.000001982 0.000003873 9 1 -0.000001652 0.000000386 0.000001104 10 1 -0.000001804 -0.000003479 -0.000001538 11 1 -0.000007872 -0.000004070 -0.000001512 12 8 -0.000004467 0.000002517 0.000001710 13 1 -0.000001275 0.000003044 0.000000534 14 1 -0.000001366 0.000002920 0.000000086 15 1 -0.000001451 0.000003518 -0.000001104 16 6 -0.000056462 0.000168859 0.000012868 17 6 0.000161299 -0.000031499 -0.000002290 18 6 -0.000006703 -0.000021756 0.000027067 19 6 -0.000065469 -0.000011839 -0.000040878 20 6 0.000114941 -0.000011034 -0.000047063 21 1 -0.000002864 -0.000002111 0.000004228 22 1 -0.000000528 0.000007178 -0.000007025 23 1 -0.000002559 0.000007309 0.000006407 24 1 0.000013056 0.000005247 0.000015403 25 6 -0.000076384 -0.000046897 0.000001617 26 8 -0.000029376 -0.000000465 -0.000066092 27 6 -0.000060096 -0.000056646 0.000066377 28 1 0.000034864 -0.000005929 0.000008310 29 1 0.000015483 0.000023364 0.000024289 30 1 -0.000001902 -0.000001280 -0.000026137 31 26 -0.000045765 -0.000018544 0.000053196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168859 RMS 0.000035810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124005 RMS 0.000016070 Search for a local minimum. Step number 22 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.83D-07 DEPred=-4.91D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.39D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00103 0.00341 0.00556 0.00990 0.01122 Eigenvalues --- 0.02238 0.02889 0.03006 0.03138 0.03166 Eigenvalues --- 0.03232 0.03255 0.03354 0.03409 0.03484 Eigenvalues --- 0.03566 0.03593 0.03614 0.03670 0.03767 Eigenvalues --- 0.03773 0.03799 0.03821 0.03916 0.03927 Eigenvalues --- 0.04119 0.04386 0.04605 0.04751 0.04911 Eigenvalues --- 0.05335 0.05603 0.05911 0.07208 0.07370 Eigenvalues --- 0.08055 0.08259 0.10897 0.11106 0.11682 Eigenvalues --- 0.12470 0.13123 0.13448 0.13863 0.14127 Eigenvalues --- 0.15637 0.15672 0.16000 0.16008 0.16062 Eigenvalues --- 0.16102 0.16807 0.17313 0.20801 0.22989 Eigenvalues --- 0.24985 0.25053 0.26963 0.28835 0.29212 Eigenvalues --- 0.30222 0.30751 0.30898 0.34031 0.34372 Eigenvalues --- 0.34505 0.34523 0.34658 0.34785 0.34813 Eigenvalues --- 0.34886 0.34950 0.35027 0.35501 0.35830 Eigenvalues --- 0.36133 0.36137 0.36141 0.36178 0.36191 Eigenvalues --- 0.36215 0.36288 0.36547 0.38564 0.55119 Eigenvalues --- 0.96382 0.96694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.95381269D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63362 1.13388 -0.76751 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00068994 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86374 0.00000 0.00000 0.00001 0.00001 2.86375 R2 2.05619 -0.00000 0.00000 0.00000 0.00000 2.05619 R3 2.06477 0.00000 -0.00000 0.00001 0.00000 2.06477 R4 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R5 2.79726 -0.00000 0.00001 -0.00000 0.00001 2.79726 R6 2.29983 0.00000 -0.00000 0.00000 -0.00000 2.29983 R7 2.71250 -0.00001 0.00000 0.00000 0.00000 2.71250 R8 2.70529 0.00000 -0.00002 -0.00000 -0.00002 2.70526 R9 3.91923 0.00000 0.00001 -0.00001 0.00001 3.91923 R10 2.68027 -0.00001 0.00000 0.00002 0.00002 2.68029 R11 2.03777 -0.00000 0.00000 0.00000 0.00000 2.03777 R12 3.92574 0.00000 -0.00001 -0.00006 -0.00006 3.92568 R13 2.69170 0.00000 -0.00001 0.00002 0.00001 2.69171 R14 2.03899 -0.00000 0.00000 -0.00000 0.00000 2.03900 R15 3.94844 0.00001 -0.00004 -0.00001 -0.00005 3.94839 R16 2.67699 -0.00001 0.00001 -0.00002 -0.00000 2.67699 R17 2.03814 0.00000 -0.00000 0.00000 -0.00000 2.03814 R18 3.94888 0.00001 -0.00001 0.00003 0.00002 3.94890 R19 2.03649 -0.00000 0.00000 -0.00000 -0.00000 2.03649 R20 3.92259 0.00000 0.00003 0.00005 0.00007 3.92266 R21 2.71281 -0.00008 0.00015 -0.00022 -0.00007 2.71274 R22 2.70558 -0.00006 0.00010 -0.00019 -0.00009 2.70548 R23 2.79758 -0.00012 0.00020 -0.00029 -0.00010 2.79748 R24 3.91878 -0.00001 -0.00012 -0.00001 -0.00013 3.91865 R25 2.68008 0.00005 -0.00009 0.00012 0.00002 2.68010 R26 2.03782 -0.00001 0.00001 -0.00004 -0.00003 2.03779 R27 3.92578 0.00000 -0.00007 -0.00008 -0.00015 3.92563 R28 2.69179 -0.00002 0.00002 -0.00005 -0.00003 2.69176 R29 2.03900 0.00000 -0.00000 -0.00000 -0.00000 2.03899 R30 3.94866 -0.00001 0.00016 -0.00004 0.00012 3.94878 R31 2.67676 0.00005 -0.00008 0.00013 0.00005 2.67680 R32 2.03816 -0.00000 0.00001 -0.00001 0.00000 2.03816 R33 3.94902 0.00000 0.00013 0.00005 0.00018 3.94920 R34 2.03649 0.00000 0.00000 0.00001 0.00001 2.03650 R35 3.92249 0.00000 -0.00004 0.00007 0.00002 3.92251 R36 2.29987 -0.00007 0.00002 -0.00008 -0.00006 2.29981 R37 2.86399 -0.00007 0.00022 0.00006 0.00028 2.86428 R38 2.06486 -0.00001 0.00002 -0.00009 -0.00007 2.06479 R39 2.06706 0.00001 -0.00004 -0.00001 -0.00005 2.06701 R40 2.05619 -0.00000 -0.00000 -0.00000 -0.00001 2.05618 A1 1.90690 -0.00000 -0.00000 -0.00001 -0.00002 1.90689 A2 1.94099 -0.00000 -0.00000 0.00001 0.00001 1.94100 A3 1.91915 0.00000 0.00001 0.00001 0.00002 1.91917 A4 1.91639 0.00000 0.00000 -0.00001 -0.00001 1.91638 A5 1.90703 0.00000 -0.00001 0.00000 -0.00001 1.90702 A6 1.87295 -0.00000 0.00000 0.00001 0.00001 1.87296 A7 2.05664 0.00000 -0.00000 0.00003 0.00003 2.05667 A8 2.11519 -0.00000 -0.00000 -0.00000 -0.00001 2.11518 A9 2.11114 -0.00000 0.00000 -0.00001 -0.00001 2.11113 A10 2.23683 -0.00000 -0.00001 -0.00000 -0.00002 2.23681 A11 2.17145 0.00000 0.00001 -0.00001 -0.00000 2.17145 A12 2.16998 -0.00001 -0.00003 -0.00018 -0.00021 2.16977 A13 1.87461 0.00000 0.00000 0.00001 0.00001 1.87462 A14 1.88443 0.00000 -0.00001 -0.00000 -0.00001 1.88442 A15 2.20371 0.00000 0.00002 -0.00001 0.00001 2.20372 A16 2.19504 -0.00001 -0.00001 0.00001 -0.00000 2.19504 A17 2.18507 -0.00000 -0.00006 -0.00002 -0.00009 2.18498 A18 1.88907 -0.00000 0.00001 -0.00001 -0.00001 1.88906 A19 2.20056 0.00001 -0.00002 0.00001 -0.00002 2.20054 A20 2.19308 -0.00000 0.00002 0.00001 0.00003 2.19311 A21 2.17310 0.00000 0.00001 -0.00002 -0.00001 2.17309 A22 1.88845 0.00000 -0.00001 0.00001 0.00000 1.88845 A23 2.19287 0.00000 0.00001 0.00002 0.00003 2.19291 A24 2.20135 -0.00001 -0.00000 -0.00003 -0.00004 2.20131 A25 2.17280 -0.00000 -0.00005 -0.00002 -0.00007 2.17274 A26 1.88819 -0.00000 0.00001 -0.00000 0.00000 1.88820 A27 2.17499 -0.00000 0.00001 0.00001 0.00003 2.17501 A28 2.21992 0.00001 -0.00002 -0.00001 -0.00003 2.21989 A29 2.17499 -0.00000 -0.00000 0.00003 0.00003 2.17502 A30 1.87435 0.00004 -0.00010 0.00016 0.00006 1.87441 A31 2.23706 -0.00003 0.00006 -0.00016 -0.00010 2.23696 A32 2.17153 -0.00001 0.00004 -0.00001 0.00003 2.17156 A33 2.17163 -0.00003 -0.00000 -0.00048 -0.00048 2.17114 A34 1.88456 -0.00001 0.00004 -0.00007 -0.00003 1.88452 A35 2.20367 0.00001 -0.00002 -0.00007 -0.00010 2.20358 A36 2.19495 0.00000 -0.00002 0.00014 0.00013 2.19508 A37 2.18509 -0.00000 -0.00010 -0.00005 -0.00016 2.18494 A38 1.88905 -0.00000 0.00000 0.00001 0.00001 1.88906 A39 2.20049 0.00002 -0.00003 0.00006 0.00003 2.20052 A40 2.19318 -0.00001 0.00003 -0.00007 -0.00004 2.19313 A41 2.17297 -0.00000 0.00000 0.00006 0.00006 2.17304 A42 1.88852 -0.00001 0.00003 -0.00005 -0.00002 1.88849 A43 2.19291 0.00001 0.00001 0.00002 0.00003 2.19294 A44 2.20123 0.00001 -0.00004 0.00004 -0.00001 2.20123 A45 2.17259 0.00000 0.00003 0.00008 0.00011 2.17270 A46 1.88829 -0.00001 0.00003 -0.00005 -0.00002 1.88827 A47 2.17493 0.00000 0.00003 0.00005 0.00008 2.17501 A48 2.21988 0.00001 -0.00006 -0.00001 -0.00007 2.21982 A49 2.17522 -0.00001 -0.00003 -0.00006 -0.00009 2.17513 A50 2.11108 0.00001 0.00003 0.00029 0.00032 2.11140 A51 2.05661 0.00000 -0.00003 -0.00010 -0.00013 2.05648 A52 2.11529 -0.00002 0.00000 -0.00019 -0.00019 2.11510 A53 1.94050 0.00002 -0.00022 0.00011 -0.00011 1.94039 A54 1.91959 -0.00004 0.00010 -0.00037 -0.00028 1.91932 A55 1.90672 0.00003 -0.00008 0.00015 0.00007 1.90678 A56 1.87265 0.00002 -0.00007 0.00038 0.00030 1.87295 A57 1.91658 -0.00003 0.00011 -0.00013 -0.00002 1.91656 A58 1.90740 -0.00001 0.00017 -0.00013 0.00004 1.90744 A59 1.17533 -0.00000 0.00000 0.00001 0.00001 1.17534 A60 1.17448 -0.00000 0.00000 -0.00001 -0.00001 1.17447 A61 2.80649 0.00001 -0.00000 0.00003 0.00002 2.80651 A62 2.17815 0.00002 -0.00001 0.00004 0.00003 2.17817 A63 1.90719 0.00001 0.00004 0.00003 0.00007 1.90726 A64 2.14961 -0.00001 0.00004 0.00001 0.00005 2.14965 A65 2.75096 0.00000 -0.00001 0.00003 0.00001 2.75097 A66 1.17125 -0.00000 0.00001 0.00001 0.00001 1.17126 A67 1.18002 -0.00000 -0.00001 0.00001 -0.00000 1.18002 A68 2.17827 0.00001 -0.00007 -0.00001 -0.00008 2.17819 A69 1.92863 0.00000 -0.00007 -0.00015 -0.00022 1.92841 A70 2.18979 -0.00000 -0.00005 -0.00013 -0.00018 2.18961 A71 2.79249 -0.00001 -0.00002 -0.00009 -0.00012 2.79237 A72 2.78554 0.00000 0.00003 0.00002 0.00005 2.78559 A73 1.17075 -0.00000 -0.00000 -0.00000 -0.00000 1.17074 A74 1.90738 0.00001 -0.00011 -0.00004 -0.00015 1.90723 A75 2.19005 -0.00002 -0.00009 -0.00024 -0.00033 2.18972 A76 2.81025 -0.00001 -0.00010 -0.00020 -0.00030 2.80995 A77 2.75721 0.00002 0.00008 0.00017 0.00025 2.75746 A78 2.15385 0.00000 0.00003 0.00005 0.00008 2.15393 A79 2.14979 0.00000 -0.00009 -0.00004 -0.00013 2.14966 A80 2.79284 -0.00003 -0.00007 -0.00021 -0.00028 2.79256 A81 2.75705 0.00001 0.00011 0.00021 0.00033 2.75738 A82 2.13322 0.00001 0.00011 0.00019 0.00030 2.13352 A83 1.87266 0.00000 0.00002 0.00009 0.00010 1.87276 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0.00008 0.00032 1.30341 D64 -1.18925 -0.00001 -0.00026 -0.00050 -0.00076 -1.19001 D65 -0.66772 -0.00000 -0.00009 -0.00018 -0.00027 -0.66799 D66 0.04315 -0.00001 -0.00008 -0.00016 -0.00023 0.04292 D67 0.76017 0.00001 -0.00006 -0.00006 -0.00012 0.76006 D68 0.00526 0.00000 -0.00000 0.00009 0.00009 0.00535 D69 -3.13227 0.00001 0.00009 0.00006 0.00016 -3.13212 D70 3.12380 -0.00003 0.00005 -0.00055 -0.00050 3.12330 D71 -0.01373 -0.00003 0.00015 -0.00058 -0.00043 -0.01416 D72 -0.00589 -0.00000 0.00001 -0.00008 -0.00006 -0.00595 D73 3.12235 -0.00001 -0.00001 -0.00014 -0.00015 3.12220 D74 -3.12552 0.00003 -0.00004 0.00054 0.00050 -3.12502 D75 0.00272 0.00002 -0.00006 0.00048 0.00042 0.00313 D76 -3.11553 0.00002 -0.00022 -0.00021 -0.00043 -3.11597 D77 0.04755 0.00001 -0.00029 -0.00020 -0.00049 0.04706 D78 -0.00061 -0.00002 -0.00016 -0.00095 -0.00111 -0.00172 D79 -3.12071 -0.00002 -0.00023 -0.00094 -0.00117 -3.12188 D80 -1.53570 -0.00001 -0.00019 -0.00070 -0.00090 -1.53660 D81 1.62738 -0.00001 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-0.00001 0.00002 -0.00017 -0.00015 2.77125 D100 -0.00101 -0.00000 0.00001 0.00003 0.00005 -0.00096 D101 -3.10935 -0.00000 0.00003 -0.00006 -0.00003 -3.10938 D102 3.10896 0.00000 -0.00006 0.00011 0.00005 3.10901 D103 0.00062 0.00000 -0.00005 0.00002 -0.00003 0.00059 D104 -0.02062 -0.00000 -0.00002 0.00005 0.00003 -0.02060 D105 0.71622 -0.00000 0.00002 0.00011 0.00013 0.71635 D106 1.30978 0.00000 0.00015 0.00022 0.00036 1.31014 D107 -1.36339 -0.00000 -0.00010 0.00005 -0.00005 -1.36344 D108 -0.76383 -0.00000 -0.00001 0.00007 0.00006 -0.76378 D109 2.76740 0.00001 -0.00004 0.00007 0.00003 2.76743 D110 -2.74862 -0.00001 0.00001 0.00002 0.00003 -2.74860 D111 0.00429 0.00000 -0.00002 0.00003 0.00001 0.00430 D112 -3.12350 0.00001 0.00001 0.00009 0.00010 -3.12340 D113 3.11244 0.00000 -0.00003 0.00012 0.00009 3.11253 D114 -0.01536 0.00001 -0.00000 0.00018 0.00017 -0.01518 D115 0.69527 -0.00001 0.00002 -0.00002 -0.00000 0.69526 D116 1.22658 -0.00000 0.00026 0.00035 0.00061 1.22719 D117 -1.27426 -0.00000 -0.00024 -0.00036 -0.00061 -1.27486 D118 -0.74193 -0.00001 -0.00006 -0.00013 -0.00019 -0.74212 D119 -0.02755 -0.00001 -0.00002 -0.00011 -0.00013 -0.02768 D120 -2.76549 -0.00000 0.00006 -0.00002 0.00003 -2.76545 D121 2.74864 0.00002 -0.00001 0.00003 0.00002 2.74866 D122 1.30355 -0.00001 -0.00013 -0.00005 -0.00018 1.30337 D123 -1.18945 -0.00001 -0.00024 -0.00046 -0.00069 -1.19015 D124 -0.66752 -0.00001 -0.00020 -0.00026 -0.00046 -0.66798 D125 0.04338 -0.00001 -0.00019 -0.00022 -0.00040 0.04298 D126 0.76059 -0.00001 -0.00018 -0.00020 -0.00037 0.76021 D127 -2.73930 0.00002 -0.00010 0.00004 -0.00006 -2.73936 D128 2.78852 0.00001 -0.00006 -0.00001 -0.00007 2.78844 D129 -0.94709 -0.00001 -0.00041 0.00056 0.00014 -0.94694 D130 1.12457 0.00002 -0.00058 0.00085 0.00027 1.12485 D131 -3.06511 -0.00000 -0.00035 0.00055 0.00019 -3.06491 D132 2.21605 -0.00001 -0.00048 0.00056 0.00008 2.21613 D133 -1.99548 0.00001 -0.00064 0.00085 0.00021 -1.99526 D134 0.09803 -0.00001 -0.00042 0.00055 0.00013 0.09816 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003857 0.001800 NO RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-1.785055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101137 -0.071285 0.033640 2 6 0 -0.090094 -0.013381 1.547926 3 6 0 1.223231 -0.027321 2.230656 4 6 0 2.530672 -0.035594 1.638300 5 6 0 3.486064 -0.020972 2.686498 6 6 0 2.786409 0.000295 3.927031 7 6 0 1.396884 0.000190 3.651382 8 1 0 0.590972 0.029469 4.366232 9 1 0 3.240802 0.042977 4.904246 10 1 0 4.558349 0.002371 2.568686 11 1 0 2.752812 -0.046889 0.583148 12 8 0 -1.126518 0.020827 2.184937 13 1 0 -1.124880 0.026595 -0.321757 14 1 0 0.517318 0.719991 -0.396748 15 1 0 0.309202 -1.026517 -0.306524 16 6 0 3.451483 3.373848 2.668132 17 6 0 2.474343 3.377383 1.616511 18 6 0 1.188175 3.367952 2.214098 19 6 0 1.354064 3.354860 3.628761 20 6 0 2.742055 3.354844 3.911537 21 1 0 3.208968 3.330920 4.882513 22 1 0 0.557305 3.317378 4.354733 23 1 0 0.244709 3.342539 1.691180 24 1 0 2.677275 3.382138 0.557436 25 6 0 4.926738 3.359377 2.546109 26 8 0 5.636694 3.331266 3.534175 27 6 0 5.522008 3.409421 1.153082 28 1 0 5.118768 2.613253 0.522708 29 1 0 5.273244 4.361011 0.674524 30 1 0 6.603690 3.313475 1.221527 31 26 0 2.269235 1.674470 2.788444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515433 0.000000 3 C 2.565689 1.480249 0.000000 4 C 3.082633 2.622418 1.435394 0.000000 5 C 4.461860 3.753040 2.308299 1.418346 0.000000 6 C 4.847838 3.732907 2.306940 2.303253 1.424392 7 C 3.916278 2.576008 1.431564 2.310683 2.301331 8 H 4.388680 2.899747 2.227927 3.347877 3.347478 9 H 5.907995 4.728945 3.350166 3.343181 2.232185 10 H 5.304968 4.759225 3.352336 2.231262 1.078990 11 H 2.906471 3.002338 2.248174 1.078342 2.227647 12 O 2.384946 1.217016 2.350687 3.698247 4.639959 13 H 1.088090 2.137311 3.468624 4.148344 5.505694 14 H 1.092629 2.165304 2.821355 2.960731 4.343833 15 H 1.093872 2.150550 2.875956 3.114354 4.479035 16 C 5.606299 5.027021 4.089553 3.678687 3.395046 17 C 4.586054 4.251861 3.678922 3.413512 3.703683 18 C 4.271425 3.675754 3.395494 3.703777 4.121682 19 C 5.175033 4.214322 3.662098 4.103842 4.102380 20 C 5.904251 4.995264 4.070777 4.087463 3.667479 21 H 6.785526 5.760870 4.717338 4.724237 4.016771 22 H 5.530680 4.403549 4.017732 4.745062 4.743967 23 H 3.810674 3.375620 3.550281 4.079241 4.776007 24 H 4.463190 4.490985 4.066734 3.587569 4.094900 25 C 6.584942 6.127027 5.028439 4.253360 3.677228 26 O 7.533511 6.923001 5.697185 4.957565 4.072010 27 C 6.707326 6.585375 5.608195 4.588208 4.273643 28 H 5.890105 5.923050 5.006489 3.867709 3.779794 29 H 6.995710 6.975926 6.171031 5.270741 5.142357 30 H 7.604103 7.482062 6.413159 5.289560 4.794191 31 Fe 4.031782 3.155021 2.073968 2.077378 2.089400 6 7 8 9 10 6 C 0.000000 7 C 1.416602 0.000000 8 H 2.239128 1.077665 0.000000 9 H 1.078538 2.229693 2.703931 0.000000 10 H 2.232684 3.341721 4.355685 2.681869 0.000000 11 H 3.344385 3.354820 4.357879 4.349494 2.684167 12 O 4.283259 2.918638 2.776309 5.144766 5.697835 13 H 5.775039 4.705936 4.992134 6.809593 6.376076 14 H 4.935767 4.204653 4.813338 5.998020 5.063468 15 H 5.011375 4.231099 4.798869 6.073732 5.232656 16 C 3.661695 4.070592 4.717090 4.017374 3.549915 17 C 4.103731 4.087426 4.724043 4.744989 4.079268 18 C 4.102390 3.667583 4.016690 4.744010 4.776080 19 C 3.659738 3.355019 3.490615 4.019354 4.757140 20 C 3.354878 3.623654 3.986480 3.493234 4.042431 21 H 3.490640 3.986614 4.245000 3.288169 4.272454 22 H 4.019313 3.493327 3.288102 4.269055 5.494324 23 H 4.757085 4.042424 4.272263 5.494313 5.525778 24 H 4.775243 4.759147 5.486345 5.510201 4.359632 25 C 4.215612 4.996562 5.761944 4.404736 3.377234 26 O 4.401571 5.393124 6.087158 4.293045 3.629950 27 C 5.176913 5.906014 6.787011 5.532456 3.813208 28 H 4.884348 5.519884 6.476847 5.415805 3.364045 29 H 5.981555 6.550162 7.369847 6.377052 4.805900 30 H 5.733110 6.632713 7.538345 5.963857 4.118455 31 Fe 2.089668 2.075782 2.830549 2.842944 2.843282 11 12 13 14 15 11 H 0.000000 12 O 4.197560 0.000000 13 H 3.982556 2.506701 0.000000 14 H 2.558463 3.139447 1.784163 0.000000 15 H 2.778923 3.060326 1.779288 1.761176 0.000000 16 C 4.066539 5.695113 6.409886 5.004574 6.171362 17 C 3.587621 4.955379 5.285742 3.865862 5.270696 18 C 4.095025 4.069631 4.790141 3.778659 5.141739 19 C 4.775369 4.399283 5.729669 4.883380 5.981192 20 C 4.759210 5.390981 6.629571 5.518444 6.550354 21 H 5.486549 6.085234 7.535598 6.475533 7.370346 22 H 5.510300 4.290749 5.960584 5.415219 6.376385 23 H 4.359649 3.627373 4.113779 3.363260 4.804542 24 H 3.429956 5.330667 5.146750 3.558498 5.078428 25 C 4.492418 6.922302 7.480252 5.921971 6.978196 26 O 5.332661 7.649868 8.456237 6.962680 7.881840 27 C 4.465351 7.533273 7.602618 5.889137 6.998667 28 H 3.560584 6.963281 6.810805 5.059959 6.088307 29 H 5.078437 7.878801 7.792031 6.084693 7.391186 30 H 5.150616 8.457293 8.539093 6.810939 7.796862 31 Fe 2.839059 3.824905 4.889669 3.758416 4.551470 16 17 18 19 20 16 C 0.000000 17 C 1.435521 0.000000 18 C 2.308407 1.418248 0.000000 19 C 2.307019 2.303189 1.424416 0.000000 20 C 1.431679 2.310697 2.301308 1.416504 0.000000 21 H 2.228035 3.347925 3.347449 2.239004 1.077671 22 H 3.350236 3.343126 2.232235 1.078548 2.229566 23 H 3.352434 2.231156 1.078989 2.232721 3.341688 24 H 2.248222 1.078353 2.227588 3.344349 3.354838 25 C 1.480364 2.622731 3.753286 3.733116 2.576286 26 O 2.350956 3.698652 4.640396 4.283739 2.919228 27 C 2.565875 3.082865 4.462016 4.848064 3.916655 28 H 2.821558 2.961973 4.345105 4.936653 4.205102 29 H 2.875375 3.112670 4.477081 5.009974 4.230549 30 H 3.468821 4.148687 5.505994 5.775384 4.706388 31 Fe 2.073661 2.077356 2.089604 2.089828 2.075706 21 22 23 24 25 21 H 0.000000 22 H 2.703711 0.000000 23 H 4.355637 2.681951 0.000000 24 H 4.357937 4.349475 2.684086 0.000000 25 C 2.900056 4.729147 4.759472 3.002569 0.000000 26 O 2.777025 5.145260 5.698268 4.197823 1.217005 27 C 4.389188 5.908242 5.305083 2.906553 1.515709 28 H 4.813552 5.998930 5.064942 2.559938 2.165116 29 H 4.798906 6.072330 5.230396 2.776861 2.150853 30 H 4.992721 6.809976 6.376367 3.982771 2.137474 31 Fe 2.830557 2.843082 2.843439 2.839018 3.155940 26 27 28 29 30 26 O 0.000000 27 C 2.385133 0.000000 28 H 3.138904 1.092638 0.000000 29 H 3.061058 1.093813 1.761128 0.000000 30 H 2.506738 1.088083 1.784279 1.779503 0.000000 31 Fe 3.826339 4.032988 3.759616 4.550850 4.891735 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.343574 -0.260213 1.902087 2 6 0 -3.061004 -0.117489 0.420089 3 6 0 -1.912930 0.723618 0.013146 4 6 0 -0.968415 1.402213 0.854429 5 6 0 -0.031392 2.060793 0.017790 6 6 0 -0.380615 1.795898 -1.337483 7 6 0 -1.533118 0.972218 -1.344541 8 1 0 -2.045813 0.576648 -2.205953 9 1 0 0.161712 2.138082 -2.204683 10 1 0 0.819108 2.637434 0.346963 11 1 0 -0.965024 1.409858 1.932738 12 8 0 -3.767106 -0.657617 -0.411062 13 1 0 -4.159872 -0.965216 2.045495 14 1 0 -2.458178 -0.604309 2.442006 15 1 0 -3.625581 0.709034 2.323501 16 6 0 1.912291 -0.722785 0.006698 17 6 0 0.967931 -1.408921 0.842234 18 6 0 0.030924 -2.060380 0.000185 19 6 0 0.379968 -1.783900 -1.352845 20 6 0 1.532307 -0.960130 -1.353076 21 1 0 2.044901 -0.557398 -2.211230 22 1 0 -0.162483 -2.118606 -2.222893 23 1 0 -0.819577 -2.639728 0.324561 24 1 0 0.964708 -1.425734 1.920451 25 6 0 3.061674 0.113314 0.420622 26 8 0 3.768474 0.659766 -0.405772 27 6 0 3.344899 0.242340 1.904034 28 1 0 2.460204 0.584253 2.446499 29 1 0 3.623908 -0.731280 2.317126 30 1 0 4.163057 0.943943 2.053351 31 26 0 -0.000219 0.001784 -0.335903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8806746 0.3441432 0.3344055 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1633.9991807605 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001110 0.000022 0.000051 Ang= 0.13 deg. 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. SCF Done: E(RB3LYP) = -1956.30582078 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002648 -0.000019441 -0.000001130 2 6 0.000007201 0.000075653 -0.000002194 3 6 -0.000008554 -0.000037016 -0.000001858 4 6 -0.000009671 0.000014172 0.000000434 5 6 0.000006183 0.000000036 -0.000027708 6 6 0.000006715 -0.000007923 -0.000016394 7 6 0.000018165 0.000000334 0.000019656 8 1 0.000001943 -0.000000666 0.000002257 9 1 0.000001702 -0.000003519 0.000000538 10 1 -0.000001776 -0.000003776 0.000000688 11 1 -0.000008914 -0.000007786 -0.000001312 12 8 -0.000005024 -0.000019731 0.000002331 13 1 -0.000001121 0.000001917 0.000001064 14 1 -0.000001069 0.000001138 0.000005498 15 1 -0.000000832 0.000002775 -0.000005471 16 6 -0.000020894 0.000148535 0.000039554 17 6 0.000142318 -0.000029836 -0.000002303 18 6 -0.000007973 -0.000027614 0.000016429 19 6 -0.000042366 -0.000014861 -0.000034461 20 6 0.000080738 -0.000008092 -0.000014678 21 1 0.000000139 0.000001583 -0.000001387 22 1 -0.000001575 0.000004075 -0.000008956 23 1 -0.000002052 0.000005874 0.000002915 24 1 0.000002864 0.000011522 0.000005053 25 6 0.000005578 -0.000039256 -0.000124335 26 8 -0.000051397 -0.000004536 -0.000003092 27 6 -0.000091595 -0.000051783 0.000146343 28 1 0.000025490 -0.000003860 -0.000019192 29 1 0.000016923 0.000024147 -0.000008522 30 1 -0.000002552 0.000003108 -0.000016020 31 26 -0.000055949 -0.000015174 0.000046255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148535 RMS 0.000036962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116162 RMS 0.000014882 Search for a local minimum. Step number 23 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.90D-07 DEPred=-1.79D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.14D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00104 0.00286 0.00546 0.00939 0.01360 Eigenvalues --- 0.01881 0.02874 0.03000 0.03137 0.03165 Eigenvalues --- 0.03210 0.03254 0.03354 0.03410 0.03473 Eigenvalues --- 0.03573 0.03587 0.03613 0.03674 0.03767 Eigenvalues --- 0.03770 0.03803 0.03823 0.03896 0.03927 Eigenvalues --- 0.04076 0.04403 0.04600 0.04763 0.04940 Eigenvalues --- 0.05328 0.05605 0.05894 0.07209 0.07373 Eigenvalues --- 0.08033 0.08140 0.10913 0.11106 0.11682 Eigenvalues --- 0.12478 0.13063 0.13223 0.13882 0.14098 Eigenvalues --- 0.15626 0.15849 0.16000 0.16010 0.16045 Eigenvalues --- 0.16225 0.16455 0.17266 0.20940 0.22921 Eigenvalues --- 0.24993 0.25064 0.27778 0.28852 0.29431 Eigenvalues --- 0.30228 0.30745 0.31784 0.34152 0.34282 Eigenvalues --- 0.34376 0.34527 0.34566 0.34762 0.34798 Eigenvalues --- 0.34869 0.34931 0.35028 0.35282 0.35675 Eigenvalues --- 0.36133 0.36137 0.36141 0.36181 0.36191 Eigenvalues --- 0.36217 0.36266 0.36290 0.39257 0.57130 Eigenvalues --- 0.94726 0.96401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.25052818D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.65947 -1.75314 2.89383 -1.80016 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054772 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86375 -0.00000 0.00000 0.00001 0.00001 2.86376 R2 2.05619 -0.00000 0.00000 -0.00000 0.00000 2.05619 R3 2.06477 -0.00000 -0.00000 -0.00000 -0.00000 2.06477 R4 2.06712 0.00000 0.00000 -0.00000 0.00000 2.06712 R5 2.79726 -0.00000 0.00002 -0.00002 0.00000 2.79727 R6 2.29983 0.00000 -0.00001 0.00001 -0.00000 2.29983 R7 2.71250 -0.00001 0.00001 -0.00001 -0.00000 2.71250 R8 2.70526 0.00001 -0.00005 0.00004 -0.00001 2.70525 R9 3.91923 0.00000 0.00003 -0.00002 0.00000 3.91924 R10 2.68029 -0.00000 0.00001 0.00000 0.00001 2.68030 R11 2.03777 -0.00000 0.00000 0.00000 0.00000 2.03777 R12 3.92568 0.00000 -0.00003 -0.00002 -0.00005 3.92563 R13 2.69171 0.00000 -0.00001 0.00002 0.00001 2.69172 R14 2.03900 -0.00000 0.00000 -0.00000 -0.00000 2.03900 R15 3.94839 0.00001 -0.00009 0.00006 -0.00003 3.94836 R16 2.67699 -0.00001 0.00003 -0.00003 -0.00001 2.67698 R17 2.03814 0.00000 -0.00001 0.00000 -0.00000 2.03814 R18 3.94890 0.00001 -0.00001 0.00003 0.00003 3.94893 R19 2.03649 -0.00000 0.00000 -0.00000 -0.00000 2.03649 R20 3.92266 0.00000 0.00007 -0.00001 0.00006 3.92272 R21 2.71274 -0.00006 0.00028 -0.00040 -0.00012 2.71262 R22 2.70548 -0.00004 0.00016 -0.00028 -0.00012 2.70536 R23 2.79748 -0.00010 0.00035 -0.00045 -0.00010 2.79738 R24 3.91865 0.00000 -0.00027 0.00019 -0.00008 3.91857 R25 2.68010 0.00004 -0.00017 0.00023 0.00006 2.68016 R26 2.03779 -0.00000 0.00002 -0.00004 -0.00003 2.03776 R27 3.92563 0.00001 -0.00019 0.00008 -0.00011 3.92552 R28 2.69176 -0.00002 0.00003 -0.00007 -0.00003 2.69172 R29 2.03899 0.00000 -0.00000 -0.00000 -0.00000 2.03899 R30 3.94878 -0.00001 0.00034 -0.00030 0.00004 3.94882 R31 2.67680 0.00004 -0.00014 0.00021 0.00007 2.67688 R32 2.03816 -0.00000 0.00001 -0.00002 -0.00000 2.03816 R33 3.94920 -0.00001 0.00032 -0.00020 0.00012 3.94933 R34 2.03650 -0.00000 0.00001 0.00000 0.00001 2.03651 R35 3.92251 0.00001 -0.00006 0.00010 0.00004 3.92256 R36 2.29981 -0.00003 0.00001 -0.00007 -0.00005 2.29975 R37 2.86428 -0.00012 0.00053 -0.00038 0.00015 2.86443 R38 2.06479 0.00000 -0.00000 -0.00006 -0.00006 2.06473 R39 2.06701 0.00002 -0.00008 0.00006 -0.00002 2.06698 R40 2.05618 -0.00001 -0.00000 -0.00000 -0.00001 2.05617 A1 1.90689 -0.00000 -0.00001 -0.00001 -0.00002 1.90687 A2 1.94100 -0.00001 -0.00001 -0.00001 -0.00002 1.94099 A3 1.91917 0.00001 0.00003 0.00002 0.00004 1.91921 A4 1.91638 0.00000 -0.00000 -0.00000 -0.00001 1.91638 A5 1.90702 -0.00000 -0.00001 0.00001 -0.00001 1.90701 A6 1.87296 -0.00000 0.00001 -0.00001 0.00000 1.87296 A7 2.05667 -0.00000 0.00000 0.00001 0.00001 2.05669 A8 2.11518 -0.00000 -0.00001 -0.00000 -0.00001 2.11517 A9 2.11113 0.00000 0.00000 -0.00002 -0.00002 2.11112 A10 2.23681 -0.00000 -0.00003 0.00002 -0.00001 2.23680 A11 2.17145 0.00001 0.00001 -0.00002 -0.00000 2.17144 A12 2.16977 -0.00001 -0.00016 -0.00001 -0.00017 2.16960 A13 1.87462 -0.00000 0.00001 -0.00000 0.00001 1.87463 A14 1.88442 0.00000 -0.00002 0.00001 -0.00000 1.88442 A15 2.20372 0.00000 0.00004 -0.00003 -0.00000 2.20372 A16 2.19504 -0.00001 -0.00002 0.00002 0.00000 2.19504 A17 2.18498 0.00000 -0.00015 0.00009 -0.00006 2.18493 A18 1.88906 -0.00000 0.00001 -0.00002 -0.00001 1.88906 A19 2.20054 0.00001 -0.00005 0.00005 -0.00001 2.20054 A20 2.19311 -0.00001 0.00004 -0.00003 0.00002 2.19312 A21 2.17309 0.00000 0.00003 -0.00004 -0.00001 2.17309 A22 1.88845 0.00000 -0.00002 0.00002 0.00001 1.88846 A23 2.19291 0.00000 0.00003 -0.00001 0.00003 2.19293 A24 2.20131 -0.00001 -0.00002 -0.00002 -0.00003 2.20127 A25 2.17274 0.00000 -0.00012 0.00007 -0.00005 2.17269 A26 1.88820 -0.00000 0.00001 -0.00001 0.00000 1.88820 A27 2.17501 -0.00000 0.00004 -0.00002 0.00002 2.17503 A28 2.21989 0.00001 -0.00005 0.00003 -0.00002 2.21987 A29 2.17502 -0.00000 0.00000 0.00003 0.00004 2.17505 A30 1.87441 0.00003 -0.00018 0.00027 0.00010 1.87451 A31 2.23696 -0.00002 0.00010 -0.00022 -0.00012 2.23684 A32 2.17156 -0.00001 0.00008 -0.00006 0.00001 2.17157 A33 2.17114 -0.00002 -0.00026 -0.00016 -0.00042 2.17073 A34 1.88452 -0.00001 0.00006 -0.00011 -0.00005 1.88448 A35 2.20358 0.00001 -0.00008 0.00001 -0.00007 2.20351 A36 2.19508 -0.00000 0.00001 0.00010 0.00012 2.19519 A37 2.18494 0.00000 -0.00024 0.00013 -0.00012 2.18482 A38 1.88906 -0.00000 0.00001 0.00000 0.00001 1.88907 A39 2.20052 0.00001 -0.00006 0.00009 0.00004 2.20055 A40 2.19313 -0.00001 0.00004 -0.00009 -0.00005 2.19309 A41 2.17304 -0.00000 0.00002 0.00003 0.00006 2.17309 A42 1.88849 -0.00001 0.00004 -0.00007 -0.00003 1.88846 A43 2.19294 0.00000 0.00004 -0.00002 0.00002 2.19296 A44 2.20123 0.00000 -0.00008 0.00009 0.00001 2.20123 A45 2.17270 -0.00000 0.00009 0.00000 0.00010 2.17280 A46 1.88827 -0.00001 0.00006 -0.00009 -0.00003 1.88824 A47 2.17501 0.00000 0.00008 -0.00001 0.00007 2.17508 A48 2.21982 0.00001 -0.00014 0.00010 -0.00004 2.21978 A49 2.17513 -0.00000 -0.00009 0.00003 -0.00006 2.17507 A50 2.11140 -0.00006 0.00016 0.00008 0.00024 2.11164 A51 2.05648 0.00003 -0.00008 -0.00004 -0.00012 2.05636 A52 2.11510 0.00003 -0.00008 -0.00004 -0.00011 2.11499 A53 1.94039 0.00004 -0.00038 0.00035 -0.00003 1.94036 A54 1.91932 0.00000 0.00003 -0.00027 -0.00024 1.91908 A55 1.90678 0.00001 -0.00013 0.00020 0.00007 1.90686 A56 1.87295 -0.00001 -0.00003 0.00028 0.00026 1.87321 A57 1.91656 -0.00003 0.00023 -0.00028 -0.00005 1.91651 A58 1.90744 -0.00002 0.00029 -0.00031 -0.00001 1.90743 A59 1.17534 -0.00000 0.00001 -0.00000 0.00001 1.17534 A60 1.17447 -0.00000 -0.00000 -0.00001 -0.00001 1.17446 A61 2.80651 0.00001 -0.00004 0.00007 0.00004 2.80654 A62 2.17817 0.00002 -0.00005 0.00010 0.00005 2.17822 A63 1.90726 0.00000 0.00008 -0.00001 0.00007 1.90733 A64 2.14965 -0.00001 0.00009 -0.00006 0.00004 2.14969 A65 2.75097 0.00000 0.00000 0.00001 0.00001 2.75098 A66 1.17126 -0.00000 0.00001 -0.00001 0.00001 1.17127 A67 1.18002 -0.00000 -0.00001 0.00001 -0.00000 1.18001 A68 2.17819 0.00001 -0.00016 0.00010 -0.00006 2.17814 A69 1.92841 0.00000 -0.00020 -0.00001 -0.00021 1.92820 A70 2.18961 -0.00001 -0.00012 -0.00006 -0.00018 2.18942 A71 2.79237 -0.00001 -0.00005 -0.00007 -0.00012 2.79225 A72 2.78559 0.00000 0.00005 -0.00000 0.00005 2.78564 A73 1.17074 -0.00000 -0.00000 -0.00000 -0.00000 1.17074 A74 1.90723 0.00001 -0.00023 0.00009 -0.00013 1.90710 A75 2.18972 -0.00002 -0.00022 -0.00011 -0.00033 2.18939 A76 2.80995 -0.00001 -0.00023 -0.00008 -0.00031 2.80965 A77 2.75746 0.00002 0.00020 0.00006 0.00025 2.75772 A78 2.15393 0.00000 0.00007 0.00001 0.00008 2.15401 A79 2.14966 -0.00000 -0.00017 0.00004 -0.00013 2.14953 A80 2.79256 -0.00003 -0.00015 -0.00015 -0.00030 2.79226 A81 2.75738 0.00001 0.00026 0.00007 0.00033 2.75771 A82 2.13352 0.00001 0.00026 0.00003 0.00030 2.13382 A83 1.87276 0.00000 0.00008 0.00002 0.00010 1.87286 A84 2.75107 -0.00001 -0.00004 -0.00005 -0.00009 2.75098 A85 2.78534 0.00003 0.00008 0.00016 0.00024 2.78558 A86 2.15379 0.00001 0.00023 0.00004 0.00028 2.15406 A87 1.87272 0.00000 0.00026 -0.00003 0.00023 1.87295 A88 2.12205 -0.00000 0.00007 0.00000 0.00007 2.12212 A89 1.17543 -0.00001 0.00005 -0.00008 -0.00003 1.17540 A90 1.17456 -0.00001 0.00003 -0.00006 -0.00003 1.17452 A91 1.17118 0.00000 -0.00005 0.00006 0.00001 1.17119 A92 1.18006 -0.00001 0.00006 -0.00006 -0.00000 1.18005 A93 1.17069 0.00000 -0.00005 0.00003 -0.00002 1.17067 D1 -3.06352 -0.00001 -0.00009 -0.00032 -0.00041 -3.06393 D2 0.09920 0.00001 0.00009 0.00015 0.00023 0.09943 D3 -0.94531 -0.00001 -0.00011 -0.00033 -0.00044 -0.94575 D4 2.21741 0.00001 0.00007 0.00014 0.00020 2.21761 D5 1.12678 -0.00001 -0.00008 -0.00034 -0.00042 1.12637 D6 -1.99368 0.00001 0.00009 0.00013 0.00022 -1.99346 D7 0.04828 0.00001 -0.00015 0.00022 0.00007 0.04835 D8 -3.12314 0.00001 -0.00039 0.00021 -0.00018 -3.12332 D9 1.62627 0.00001 -0.00033 0.00023 -0.00010 1.62617 D10 -3.11439 -0.00001 -0.00033 -0.00024 -0.00057 -3.11496 D11 -0.00262 -0.00001 -0.00057 -0.00025 -0.00082 -0.00344 D12 -1.53640 -0.00001 -0.00051 -0.00023 -0.00074 -1.53714 D13 3.12144 -0.00000 -0.00024 0.00001 -0.00022 3.12122 D14 -0.01621 -0.00001 -0.00005 -0.00012 -0.00017 -0.01639 D15 0.00563 -0.00000 -0.00003 0.00003 -0.00000 0.00563 D16 -3.13202 -0.00000 0.00016 -0.00011 0.00005 -3.13197 D17 -3.12324 0.00000 0.00023 -0.00002 0.00021 -3.12303 D18 0.00484 0.00000 0.00018 0.00005 0.00023 0.00506 D19 -0.00622 -0.00000 0.00003 -0.00003 0.00000 -0.00622 D20 3.12186 0.00000 -0.00002 0.00004 0.00002 3.12187 D21 -2.80355 0.00001 0.00003 -0.00002 0.00001 -2.80354 D22 2.72288 0.00001 0.00003 -0.00002 0.00001 2.72289 D23 -1.34397 0.00001 -0.00062 0.00020 -0.00042 -1.34439 D24 -0.73725 -0.00002 -0.00023 -0.00017 -0.00040 -0.73765 D25 -0.01175 -0.00001 -0.00024 -0.00010 -0.00034 -0.01209 D26 0.72152 -0.00001 -0.00027 -0.00006 -0.00034 0.72118 D27 1.32247 0.00000 -0.00019 -0.00005 -0.00023 1.32224 D28 -0.00292 0.00000 0.00001 -0.00002 -0.00000 -0.00292 D29 -3.11293 -0.00000 -0.00007 0.00006 -0.00001 -3.11294 D30 3.13475 0.00000 -0.00017 0.00012 -0.00005 3.13470 D31 0.02474 0.00000 -0.00025 0.00019 -0.00006 0.02469 D32 -2.75722 0.00001 0.00004 -0.00005 -0.00001 -2.75724 D33 2.77130 0.00001 0.00003 -0.00003 -0.00000 2.77130 D34 -0.74225 -0.00000 -0.00014 -0.00002 -0.00016 -0.74241 D35 0.01112 -0.00002 -0.00008 -0.00021 -0.00030 0.01082 D36 0.74760 -0.00001 -0.00026 -0.00010 -0.00036 0.74724 D37 1.39312 -0.00001 -0.00077 -0.00005 -0.00082 1.39230 D38 -1.39729 0.00000 0.00027 -0.00001 0.00026 -1.39703 D39 -0.00095 -0.00000 0.00000 -0.00000 0.00000 -0.00095 D40 -3.10952 -0.00000 0.00014 -0.00007 0.00007 -3.10945 D41 3.10923 0.00000 0.00008 -0.00007 0.00001 3.10924 D42 0.00065 0.00000 0.00022 -0.00014 0.00008 0.00073 D43 2.76751 0.00001 -0.00005 0.00004 -0.00001 2.76750 D44 -2.74865 0.00001 -0.00008 0.00006 -0.00002 -2.74867 D45 -0.02053 -0.00000 -0.00007 -0.00001 -0.00008 -0.02061 D46 0.71652 -0.00002 -0.00001 -0.00009 -0.00010 0.71642 D47 1.31042 -0.00000 -0.00051 0.00004 -0.00047 1.30995 D48 -1.36354 -0.00000 0.00045 -0.00006 0.00040 -1.36314 D49 -0.76382 0.00001 -0.00001 0.00006 0.00005 -0.76377 D50 0.00446 0.00000 -0.00002 0.00002 -0.00000 0.00446 D51 -3.12317 -0.00000 0.00003 -0.00005 -0.00002 -3.12319 D52 3.11284 0.00000 -0.00016 0.00009 -0.00007 3.11277 D53 -0.01479 0.00000 -0.00011 0.00002 -0.00009 -0.01488 D54 -2.76558 0.00000 0.00004 0.00000 0.00004 -2.76554 D55 2.74866 0.00000 0.00004 -0.00000 0.00004 2.74870 D56 0.69520 -0.00001 0.00020 -0.00012 0.00009 0.69529 D57 1.22708 -0.00000 0.00051 -0.00004 0.00047 1.22754 D58 -1.27510 -0.00000 0.00009 -0.00010 -0.00001 -1.27511 D59 -0.74230 -0.00001 0.00011 -0.00007 0.00003 -0.74227 D60 -0.02792 0.00000 0.00001 0.00001 0.00002 -0.02789 D61 -2.73923 0.00001 -0.00005 0.00003 -0.00001 -2.73925 D62 2.78848 0.00001 -0.00007 0.00004 -0.00003 2.78846 D63 1.30341 -0.00001 0.00052 -0.00024 0.00028 1.30369 D64 -1.19001 -0.00001 -0.00069 -0.00004 -0.00073 -1.19074 D65 -0.66799 -0.00000 -0.00023 -0.00004 -0.00027 -0.66825 D66 0.04292 -0.00001 -0.00019 -0.00003 -0.00023 0.04270 D67 0.76006 0.00000 -0.00013 0.00003 -0.00010 0.75995 D68 0.00535 0.00000 0.00004 0.00004 0.00008 0.00543 D69 -3.13212 0.00000 0.00022 -0.00010 0.00012 -3.13199 D70 3.12330 -0.00003 -0.00018 -0.00027 -0.00044 3.12286 D71 -0.01416 -0.00002 0.00001 -0.00041 -0.00040 -0.01456 D72 -0.00595 -0.00000 -0.00001 -0.00005 -0.00006 -0.00601 D73 3.12220 -0.00000 -0.00009 -0.00004 -0.00013 3.12207 D74 -3.12502 0.00002 0.00020 0.00024 0.00044 -3.12458 D75 0.00313 0.00002 0.00012 0.00026 0.00037 0.00351 D76 -3.11597 0.00002 -0.00064 0.00023 -0.00041 -3.11638 D77 0.04706 0.00001 -0.00077 0.00034 -0.00043 0.04663 D78 -0.00172 -0.00001 -0.00089 -0.00012 -0.00102 -0.00273 D79 -3.12188 -0.00002 -0.00102 -0.00001 -0.00104 -3.12291 D80 -1.53660 -0.00000 -0.00082 -0.00001 -0.00083 -1.53743 D81 1.62643 -0.00000 -0.00095 0.00010 -0.00085 1.62558 D82 -1.34371 -0.00001 0.00038 -0.00022 0.00017 -1.34354 D83 -0.73743 -0.00001 -0.00014 -0.00002 -0.00015 -0.73759 D84 -0.01185 -0.00001 -0.00023 0.00001 -0.00021 -0.01207 D85 0.72146 -0.00000 -0.00032 0.00005 -0.00026 0.72120 D86 1.32243 0.00001 -0.00077 0.00024 -0.00052 1.32190 D87 -2.80365 0.00001 -0.00003 0.00011 0.00008 -2.80356 D88 2.72287 0.00001 0.00004 0.00006 0.00010 2.72297 D89 -0.00274 0.00000 -0.00006 -0.00001 -0.00007 -0.00281 D90 -3.11255 -0.00000 0.00008 -0.00019 -0.00010 -3.11265 D91 3.13475 -0.00000 -0.00024 0.00013 -0.00011 3.13464 D92 0.02494 -0.00000 -0.00010 -0.00005 -0.00014 0.02480 D93 -0.74242 0.00000 0.00002 -0.00010 -0.00009 -0.74251 D94 0.01080 -0.00001 -0.00009 -0.00013 -0.00022 0.01058 D95 0.74736 -0.00000 -0.00015 -0.00011 -0.00026 0.74710 D96 1.39301 -0.00001 -0.00057 -0.00015 -0.00072 1.39229 D97 -1.39751 -0.00000 0.00047 -0.00013 0.00035 -1.39716 D98 -2.75734 0.00001 -0.00007 -0.00006 -0.00013 -2.75747 D99 2.77125 -0.00000 -0.00000 -0.00013 -0.00013 2.77112 D100 -0.00096 -0.00000 0.00005 -0.00002 0.00003 -0.00093 D101 -3.10938 -0.00000 0.00005 -0.00010 -0.00005 -3.10943 D102 3.10901 0.00000 -0.00009 0.00016 0.00007 3.10908 D103 0.00059 0.00000 -0.00009 0.00008 -0.00001 0.00058 D104 -0.02060 -0.00000 0.00000 0.00002 0.00002 -0.02058 D105 0.71635 -0.00000 0.00009 0.00002 0.00012 0.71647 D106 1.31014 -0.00000 0.00035 -0.00001 0.00034 1.31048 D107 -1.36344 -0.00000 -0.00013 0.00008 -0.00004 -1.36349 D108 -0.76378 -0.00001 0.00003 0.00002 0.00005 -0.76373 D109 2.76743 0.00001 -0.00006 0.00011 0.00004 2.76748 D110 -2.74860 -0.00000 0.00002 0.00000 0.00002 -2.74857 D111 0.00430 0.00000 -0.00003 0.00005 0.00002 0.00432 D112 -3.12340 0.00000 0.00005 0.00003 0.00008 -3.12332 D113 3.11253 0.00000 -0.00002 0.00012 0.00010 3.11263 D114 -0.01518 0.00001 0.00006 0.00011 0.00016 -0.01502 D115 0.69526 -0.00001 0.00009 -0.00012 -0.00003 0.69523 D116 1.22719 -0.00000 0.00069 -0.00014 0.00055 1.22774 D117 -1.27486 -0.00000 -0.00055 -0.00005 -0.00060 -1.27546 D118 -0.74212 -0.00001 -0.00011 -0.00010 -0.00021 -0.74233 D119 -0.02768 -0.00001 -0.00002 -0.00014 -0.00016 -0.02783 D120 -2.76545 -0.00000 0.00012 -0.00011 0.00001 -2.76544 D121 2.74866 0.00002 -0.00002 0.00004 0.00002 2.74868 D122 1.30337 -0.00001 -0.00023 0.00006 -0.00017 1.30320 D123 -1.19015 -0.00001 -0.00065 0.00000 -0.00065 -1.19079 D124 -0.66798 -0.00001 -0.00046 0.00003 -0.00043 -0.66841 D125 0.04298 -0.00001 -0.00042 0.00004 -0.00038 0.04259 D126 0.76021 -0.00001 -0.00039 0.00003 -0.00035 0.75986 D127 -2.73936 0.00002 -0.00022 0.00020 -0.00002 -2.73938 D128 2.78844 0.00001 -0.00015 0.00010 -0.00005 2.78840 D129 -0.94694 -0.00000 0.00018 -0.00018 -0.00001 -0.94695 D130 1.12485 0.00001 -0.00007 0.00022 0.00015 1.12499 D131 -3.06491 -0.00001 0.00023 -0.00019 0.00003 -3.06488 D132 2.21613 -0.00001 0.00005 -0.00008 -0.00003 2.21610 D133 -1.99526 0.00001 -0.00020 0.00032 0.00012 -1.99514 D134 0.09816 -0.00001 0.00010 -0.00009 0.00001 0.09817 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003310 0.001800 NO RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-1.425391D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101121 -0.070822 0.033741 2 6 0 -0.089860 -0.013368 1.548047 3 6 0 1.223561 -0.027310 2.230594 4 6 0 2.530916 -0.035121 1.638044 5 6 0 3.486459 -0.020404 2.686113 6 6 0 2.786961 0.000467 3.926747 7 6 0 1.397404 0.000016 3.651294 8 1 0 0.591598 0.028937 4.366277 9 1 0 3.241445 0.043178 4.903918 10 1 0 4.558719 0.003250 2.568143 11 1 0 2.752903 -0.046141 0.582855 12 8 0 -1.126206 0.019819 2.185238 13 1 0 -1.124985 0.026588 -0.321440 14 1 0 0.516796 0.720956 -0.396496 15 1 0 0.309701 -1.025703 -0.306824 16 6 0 3.451187 3.374203 2.668337 17 6 0 2.474316 3.377540 1.616555 18 6 0 1.188022 3.368057 2.213942 19 6 0 1.353661 3.355037 3.628616 20 6 0 2.741648 3.355158 3.911604 21 1 0 3.208384 3.331243 4.882670 22 1 0 0.556793 3.317582 4.354468 23 1 0 0.244626 3.342595 1.690904 24 1 0 2.677543 3.382166 0.557550 25 6 0 4.926398 3.359337 2.546461 26 8 0 5.636480 3.331891 3.534420 27 6 0 5.521661 3.408105 1.153299 28 1 0 5.118243 2.611501 0.523647 29 1 0 5.273064 4.359468 0.674230 30 1 0 6.603326 3.311981 1.221703 31 26 0 2.269198 1.674683 2.788464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515438 0.000000 3 C 2.565705 1.480250 0.000000 4 C 3.082642 2.622411 1.435394 0.000000 5 C 4.461877 3.753039 2.308301 1.418353 0.000000 6 C 4.847845 3.732895 2.306931 2.303256 1.424397 7 C 3.916285 2.576001 1.431557 2.310684 2.301335 8 H 4.388699 2.899758 2.227932 3.347882 3.347478 9 H 5.907993 4.728918 3.350148 3.343190 2.232204 10 H 5.304978 4.759219 3.352336 2.231264 1.078990 11 H 2.906474 3.002328 2.248175 1.078343 2.227658 12 O 2.384944 1.217016 2.350677 3.698241 4.639954 13 H 1.088090 2.137303 3.468638 4.148373 5.505724 14 H 1.092629 2.165297 2.821528 2.961028 4.344075 15 H 1.093872 2.150585 2.875834 3.114091 4.478849 16 C 5.606085 5.026898 4.089527 3.678572 3.394836 17 C 4.585780 4.251817 3.678918 3.413198 3.703297 18 C 4.270955 3.675655 3.395594 3.703599 4.121581 19 C 5.174556 4.214104 3.662194 4.103837 4.102529 20 C 5.903939 4.995079 4.070808 4.087478 3.667559 21 H 6.785203 5.760603 4.717299 4.724295 4.016929 22 H 5.530173 4.403338 4.017925 4.745181 4.744312 23 H 3.810137 3.375616 3.550471 4.079079 4.775948 24 H 4.463012 4.491020 4.066654 3.587035 4.094216 25 C 6.584505 6.126566 5.027938 4.252752 3.676353 26 O 7.533477 6.922962 5.697197 4.957574 4.071866 27 C 6.706119 6.584184 5.606810 4.586430 4.271562 28 H 5.888686 5.921459 5.004553 3.865327 3.777023 29 H 6.994253 6.974684 6.169650 5.268845 5.140322 30 H 7.602908 7.480854 6.411755 5.287811 4.792092 31 Fe 4.031587 3.154886 2.073971 2.077352 2.089382 6 7 8 9 10 6 C 0.000000 7 C 1.416596 0.000000 8 H 2.239111 1.077664 0.000000 9 H 1.078538 2.229668 2.703878 0.000000 10 H 2.232698 3.341727 4.355686 2.681912 0.000000 11 H 3.344391 3.354821 4.357885 4.349510 2.684172 12 O 4.283236 2.918616 2.776304 5.144721 5.697830 13 H 5.775041 4.705929 4.992129 6.809579 6.376106 14 H 4.935908 4.204738 4.813366 5.998124 5.063727 15 H 5.011284 4.231063 4.798917 6.073670 5.232431 16 C 3.661542 4.070549 4.717102 4.017156 3.549646 17 C 4.103579 4.087489 4.724271 4.744809 4.078736 18 C 4.102557 3.667904 4.017212 4.744190 4.775875 19 C 3.660106 3.355383 3.491106 4.019768 4.757255 20 C 3.355032 3.623773 3.986626 3.493379 4.042514 21 H 3.490767 3.986603 4.244933 3.288299 4.272701 22 H 4.019931 3.493898 3.288850 4.269774 5.494649 23 H 4.757340 4.042878 4.272978 5.494592 5.525592 24 H 4.774867 4.759091 5.486503 5.509786 4.358713 25 C 4.214782 4.995947 5.761405 4.403814 3.376236 26 O 4.401371 5.393034 6.087062 4.292709 3.629753 27 C 5.175191 5.904621 6.785833 5.530756 3.810784 28 H 4.881953 5.517851 6.475026 5.413449 3.360953 29 H 5.980006 6.548929 7.368910 6.375586 4.803522 30 H 5.731320 6.631263 7.537081 5.962048 4.115946 31 Fe 2.089681 2.075815 2.830603 2.842925 2.843261 11 12 13 14 15 11 H 0.000000 12 O 4.197556 0.000000 13 H 3.982594 2.506688 0.000000 14 H 2.558856 3.139490 1.784160 0.000000 15 H 2.778544 3.060281 1.779285 1.761178 0.000000 16 C 4.066397 5.695419 6.409886 5.004355 6.170874 17 C 3.587163 4.955951 5.285799 3.865449 5.270056 18 C 4.094636 4.070279 4.789945 3.777839 5.141093 19 C 4.775202 4.399631 5.729328 4.882648 5.980671 20 C 4.759153 5.391208 6.629396 5.518035 6.549919 21 H 5.486583 6.085255 7.535356 6.475170 7.369951 22 H 5.510226 4.291070 5.960129 5.414399 6.375957 23 H 4.359215 3.628276 4.113546 3.362187 4.803871 24 H 3.429229 5.331346 5.147014 3.558240 5.077709 25 C 4.491893 6.922202 7.480061 5.921709 6.977370 26 O 5.332715 7.650100 8.456364 6.962775 7.881519 27 C 4.463546 7.532564 7.601804 5.888235 6.996795 28 H 3.558286 6.962101 6.809834 5.059065 6.086132 29 H 5.076313 7.878221 7.791036 6.083364 7.389013 30 H 5.148870 8.456500 8.538260 6.810126 7.794973 31 Fe 2.838999 3.825078 4.889601 3.758254 4.551101 16 17 18 19 20 16 C 0.000000 17 C 1.435456 0.000000 18 C 2.308339 1.418278 0.000000 19 C 2.306972 2.303208 1.424398 0.000000 20 C 1.431615 2.310675 2.301299 1.416542 0.000000 21 H 2.228019 3.347911 3.347436 2.239021 1.077675 22 H 3.350188 3.343150 2.232230 1.078546 2.229603 23 H 3.352373 2.231202 1.078987 2.232676 3.341674 24 H 2.248112 1.078339 2.227668 3.344376 3.354776 25 C 1.480312 2.622549 3.753146 3.733033 2.576193 26 O 2.351041 3.698591 4.640447 4.283918 2.919394 27 C 2.565804 3.082508 4.461726 4.847911 3.916570 28 H 2.821433 2.961692 4.344665 4.936169 4.204698 29 H 2.875143 3.112098 4.476738 5.009891 4.230520 30 H 3.468803 4.148365 5.505742 5.775298 4.706377 31 Fe 2.073620 2.077298 2.089625 2.089894 2.075729 21 22 23 24 25 21 H 0.000000 22 H 2.703723 0.000000 23 H 4.355612 2.681911 0.000000 24 H 4.357872 4.349522 2.684239 0.000000 25 C 2.900041 4.729068 4.759333 3.002272 0.000000 26 O 2.777306 5.145474 5.698311 4.197569 1.216976 27 C 4.389233 5.908095 5.304753 2.905959 1.515789 28 H 4.813177 5.998380 5.064497 2.559705 2.165142 29 H 4.799075 6.072305 5.229995 2.775872 2.150741 30 H 4.992863 6.809905 6.376060 3.982184 2.137595 31 Fe 2.830541 2.843205 2.843494 2.838877 3.155525 26 27 28 29 30 26 O 0.000000 27 C 2.385105 0.000000 28 H 3.138835 1.092606 0.000000 29 H 3.060828 1.093800 1.761260 0.000000 30 H 2.506760 1.088080 1.784216 1.779481 0.000000 31 Fe 3.826405 4.032001 3.758202 4.549865 4.890823 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.343474 -0.254467 1.902565 2 6 0 -3.060872 -0.115989 0.420165 3 6 0 -1.912726 0.723856 0.010824 4 6 0 -0.968114 1.404700 0.850179 5 6 0 -0.030874 2.060601 0.011668 6 6 0 -0.380076 1.791794 -1.342846 7 6 0 -1.532767 0.968371 -1.347557 8 1 0 -2.045493 0.570411 -2.207848 9 1 0 0.162400 2.131229 -2.211031 10 1 0 0.819731 2.638012 0.339212 11 1 0 -0.964776 1.415478 1.928463 12 8 0 -3.767405 -0.657883 -0.409467 13 1 0 -4.160113 -0.958676 2.047927 14 1 0 -2.458232 -0.597524 2.443395 15 1 0 -3.624996 0.716063 2.321341 16 6 0 1.912251 -0.723132 0.008920 17 6 0 0.967903 -1.406305 0.846784 18 6 0 0.030807 -2.060515 0.006920 19 6 0 0.379800 -1.788562 -1.347021 20 6 0 1.532242 -0.964875 -1.350005 21 1 0 2.044780 -0.564982 -2.209524 22 1 0 -0.162669 -2.126150 -2.215941 23 1 0 -0.819707 -2.638764 0.333211 24 1 0 0.964766 -1.419388 1.925039 25 6 0 3.061353 0.114610 0.420109 26 8 0 3.768684 0.657939 -0.407845 27 6 0 3.343689 0.249399 1.903259 28 1 0 2.458666 0.593377 2.443816 29 1 0 3.622593 -0.722672 2.320019 30 1 0 4.161705 0.951614 2.050434 31 26 0 -0.000143 0.000562 -0.335916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8806929 0.3441855 0.3344341 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.0343774786 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001591 0.000034 0.000032 Ang= 0.18 deg. 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. SCF Done: E(RB3LYP) = -1956.30582089 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002312 0.000009111 -0.000001636 2 6 0.000005858 -0.000021816 0.000000817 3 6 -0.000012551 -0.000003620 -0.000006865 4 6 -0.000008628 0.000017500 0.000003424 5 6 -0.000001449 -0.000001972 -0.000027310 6 6 0.000006613 -0.000004202 -0.000013779 7 6 0.000016909 0.000001509 0.000022639 8 1 0.000000833 0.000000076 0.000001092 9 1 0.000004452 -0.000006487 -0.000000226 10 1 -0.000001317 -0.000004862 0.000001738 11 1 -0.000009363 -0.000009730 -0.000000654 12 8 -0.000004793 0.000014414 0.000000682 13 1 -0.000000807 0.000002873 0.000000197 14 1 -0.000000433 0.000001184 0.000000164 15 1 -0.000001134 0.000002974 0.000001821 16 6 0.000026501 0.000128591 0.000061233 17 6 0.000098412 -0.000029773 -0.000004059 18 6 -0.000006718 -0.000028868 -0.000001138 19 6 -0.000013996 -0.000016413 -0.000024887 20 6 0.000032115 -0.000005880 0.000017761 21 1 0.000002066 0.000004097 -0.000005404 22 1 -0.000002878 0.000001580 -0.000009130 23 1 -0.000001225 0.000005377 -0.000001415 24 1 -0.000006388 0.000015620 -0.000003557 25 6 0.000062936 -0.000033995 -0.000211563 26 8 -0.000061004 -0.000008724 0.000048368 27 6 -0.000098914 -0.000038720 0.000192103 28 1 0.000013052 -0.000001861 -0.000039631 29 1 0.000016844 0.000019695 -0.000035045 30 1 -0.000001454 0.000005802 -0.000005500 31 26 -0.000051227 -0.000013478 0.000039760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211563 RMS 0.000040326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131741 RMS 0.000015435 Search for a local minimum. Step number 24 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.10D-07 DEPred=-1.43D-07 R= 7.70D-01 Trust test= 7.70D-01 RLast= 3.85D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00094 0.00288 0.00546 0.00938 0.01618 Eigenvalues --- 0.01993 0.02880 0.03000 0.03136 0.03167 Eigenvalues --- 0.03201 0.03253 0.03353 0.03413 0.03475 Eigenvalues --- 0.03575 0.03585 0.03612 0.03671 0.03766 Eigenvalues --- 0.03771 0.03809 0.03825 0.03886 0.03932 Eigenvalues --- 0.04058 0.04416 0.04600 0.04761 0.04946 Eigenvalues --- 0.05331 0.05606 0.05886 0.07215 0.07377 Eigenvalues --- 0.08006 0.08100 0.10823 0.11094 0.11670 Eigenvalues --- 0.12291 0.12697 0.13201 0.13887 0.14077 Eigenvalues --- 0.15575 0.15910 0.15974 0.16001 0.16017 Eigenvalues --- 0.16188 0.16257 0.17559 0.20928 0.22910 Eigenvalues --- 0.24996 0.25068 0.27610 0.28852 0.29481 Eigenvalues --- 0.30232 0.30745 0.32526 0.33269 0.34210 Eigenvalues --- 0.34381 0.34529 0.34564 0.34762 0.34792 Eigenvalues --- 0.34876 0.34937 0.35027 0.35106 0.35654 Eigenvalues --- 0.36133 0.36137 0.36140 0.36179 0.36185 Eigenvalues --- 0.36210 0.36221 0.36288 0.39036 0.52790 Eigenvalues --- 0.94048 0.96403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.52388051D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21544 0.13448 -0.40653 0.05661 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033585 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86376 -0.00000 0.00000 -0.00000 0.00000 2.86376 R2 2.05619 -0.00000 0.00000 -0.00000 -0.00000 2.05619 R3 2.06477 -0.00000 0.00000 -0.00000 -0.00000 2.06477 R4 2.06712 -0.00000 -0.00000 -0.00000 -0.00000 2.06712 R5 2.79727 -0.00001 0.00000 -0.00001 -0.00001 2.79726 R6 2.29983 0.00000 -0.00000 0.00000 0.00000 2.29983 R7 2.71250 -0.00001 0.00000 -0.00001 -0.00001 2.71250 R8 2.70525 0.00001 -0.00001 0.00002 0.00001 2.70527 R9 3.91924 0.00000 0.00000 0.00001 0.00001 3.91925 R10 2.68030 -0.00000 0.00001 -0.00001 -0.00000 2.68030 R11 2.03777 -0.00000 0.00000 -0.00000 -0.00000 2.03777 R12 3.92563 0.00000 -0.00003 0.00002 -0.00001 3.92561 R13 2.69172 -0.00000 0.00000 -0.00000 0.00000 2.69172 R14 2.03900 -0.00000 -0.00000 -0.00000 -0.00000 2.03900 R15 3.94836 0.00001 -0.00001 0.00005 0.00004 3.94840 R16 2.67698 -0.00000 -0.00000 -0.00001 -0.00001 2.67697 R17 2.03814 0.00000 -0.00000 0.00000 0.00000 2.03814 R18 3.94893 0.00000 0.00001 0.00004 0.00005 3.94898 R19 2.03649 -0.00000 -0.00000 -0.00000 -0.00000 2.03649 R20 3.92272 0.00000 0.00003 -0.00000 0.00003 3.92275 R21 2.71262 -0.00002 -0.00006 -0.00006 -0.00012 2.71250 R22 2.70536 -0.00001 -0.00006 -0.00003 -0.00009 2.70527 R23 2.79738 -0.00007 -0.00007 -0.00000 -0.00007 2.79731 R24 3.91857 0.00002 -0.00004 0.00025 0.00021 3.91879 R25 2.68016 0.00002 0.00003 0.00006 0.00008 2.68024 R26 2.03776 0.00000 -0.00002 0.00000 -0.00001 2.03775 R27 3.92552 0.00002 -0.00006 0.00009 0.00003 3.92555 R28 2.69172 -0.00001 -0.00002 -0.00001 -0.00003 2.69170 R29 2.03899 0.00000 -0.00000 0.00000 0.00000 2.03899 R30 3.94882 -0.00001 0.00002 -0.00015 -0.00012 3.94870 R31 2.67688 0.00002 0.00004 0.00004 0.00008 2.67696 R32 2.03816 -0.00000 -0.00000 -0.00000 -0.00001 2.03815 R33 3.94933 -0.00002 0.00007 -0.00015 -0.00008 3.94925 R34 2.03651 -0.00000 0.00000 -0.00001 -0.00000 2.03651 R35 3.92256 0.00001 0.00002 0.00007 0.00009 3.92265 R36 2.29975 0.00000 -0.00003 0.00004 0.00001 2.29976 R37 2.86443 -0.00013 0.00009 -0.00031 -0.00022 2.86420 R38 2.06473 0.00002 -0.00004 0.00003 -0.00001 2.06472 R39 2.06698 0.00003 -0.00001 0.00006 0.00005 2.06703 R40 2.05617 -0.00000 -0.00000 0.00000 -0.00000 2.05617 A1 1.90687 0.00000 -0.00001 0.00000 -0.00001 1.90686 A2 1.94099 0.00000 -0.00000 -0.00002 -0.00002 1.94097 A3 1.91921 -0.00000 0.00001 0.00001 0.00002 1.91923 A4 1.91638 0.00000 -0.00001 0.00000 -0.00000 1.91638 A5 1.90701 0.00000 -0.00000 0.00001 0.00001 1.90702 A6 1.87296 0.00000 0.00000 -0.00000 0.00000 1.87296 A7 2.05669 -0.00000 0.00001 -0.00001 0.00001 2.05669 A8 2.11517 0.00000 -0.00000 -0.00000 -0.00001 2.11517 A9 2.11112 0.00000 -0.00001 0.00001 0.00000 2.11112 A10 2.23680 -0.00000 -0.00001 -0.00001 -0.00001 2.23679 A11 2.17144 0.00001 -0.00000 0.00002 0.00001 2.17146 A12 2.16960 -0.00000 -0.00010 -0.00003 -0.00013 2.16947 A13 1.87463 -0.00000 0.00000 -0.00001 -0.00000 1.87463 A14 1.88442 0.00000 -0.00000 0.00001 0.00001 1.88443 A15 2.20372 0.00000 0.00000 -0.00002 -0.00002 2.20370 A16 2.19504 -0.00001 0.00000 0.00001 0.00001 2.19505 A17 2.18493 0.00000 -0.00003 0.00006 0.00003 2.18496 A18 1.88906 -0.00000 -0.00000 -0.00000 -0.00001 1.88905 A19 2.20054 0.00001 -0.00001 0.00002 0.00001 2.20055 A20 2.19312 -0.00001 0.00001 -0.00001 -0.00000 2.19312 A21 2.17309 0.00000 -0.00000 0.00004 0.00004 2.17313 A22 1.88846 0.00000 0.00000 0.00001 0.00001 1.88846 A23 2.19293 0.00000 0.00001 -0.00001 0.00000 2.19293 A24 2.20127 -0.00000 -0.00002 0.00001 -0.00001 2.20126 A25 2.17269 0.00000 -0.00003 0.00003 0.00000 2.17269 A26 1.88820 -0.00000 -0.00000 -0.00000 -0.00000 1.88819 A27 2.17503 -0.00000 0.00001 -0.00000 0.00001 2.17504 A28 2.21987 0.00001 -0.00001 0.00001 -0.00000 2.21987 A29 2.17505 -0.00000 0.00002 -0.00000 0.00002 2.17507 A30 1.87451 0.00002 0.00005 0.00005 0.00009 1.87460 A31 2.23684 -0.00001 -0.00006 -0.00002 -0.00008 2.23676 A32 2.17157 -0.00000 0.00000 -0.00003 -0.00003 2.17154 A33 2.17073 -0.00001 -0.00024 -0.00022 -0.00046 2.17027 A34 1.88448 -0.00000 -0.00002 -0.00001 -0.00004 1.88444 A35 2.20351 0.00001 -0.00004 0.00006 0.00003 2.20353 A36 2.19519 -0.00000 0.00006 -0.00005 0.00001 2.19521 A37 2.18482 0.00000 -0.00006 0.00008 0.00002 2.18485 A38 1.88907 -0.00000 0.00001 -0.00001 -0.00000 1.88906 A39 2.20055 0.00001 0.00002 0.00001 0.00003 2.20058 A40 2.19309 -0.00000 -0.00002 0.00000 -0.00002 2.19306 A41 2.17309 -0.00000 0.00003 0.00000 0.00003 2.17312 A42 1.88846 -0.00000 -0.00002 0.00000 -0.00001 1.88845 A43 2.19296 0.00000 0.00001 -0.00002 -0.00001 2.19295 A44 2.20123 -0.00000 0.00000 0.00002 0.00003 2.20126 A45 2.17280 -0.00001 0.00005 -0.00002 0.00003 2.17282 A46 1.88824 -0.00001 -0.00001 -0.00003 -0.00004 1.88820 A47 2.17508 -0.00000 0.00003 -0.00001 0.00002 2.17510 A48 2.21978 0.00001 -0.00002 0.00004 0.00002 2.21980 A49 2.17507 0.00000 -0.00004 0.00001 -0.00002 2.17505 A50 2.11164 -0.00012 0.00013 -0.00025 -0.00011 2.11152 A51 2.05636 0.00005 -0.00005 0.00016 0.00010 2.05646 A52 2.11499 0.00006 -0.00008 0.00009 0.00001 2.11500 A53 1.94036 0.00005 0.00000 0.00021 0.00021 1.94057 A54 1.91908 0.00003 -0.00015 0.00012 -0.00003 1.91905 A55 1.90686 -0.00001 0.00004 0.00003 0.00007 1.90693 A56 1.87321 -0.00003 0.00015 -0.00012 0.00002 1.87323 A57 1.91651 -0.00002 -0.00002 -0.00008 -0.00011 1.91640 A58 1.90743 -0.00002 -0.00002 -0.00016 -0.00018 1.90725 A59 1.17534 -0.00000 0.00000 -0.00001 -0.00001 1.17534 A60 1.17446 -0.00000 -0.00001 -0.00001 -0.00001 1.17444 A61 2.80654 0.00001 0.00001 0.00009 0.00009 2.80664 A62 2.17822 0.00001 0.00001 0.00008 0.00008 2.17830 A63 1.90733 0.00000 0.00002 -0.00002 0.00001 1.90733 A64 2.14969 -0.00001 0.00002 -0.00006 -0.00005 2.14964 A65 2.75098 -0.00000 0.00001 -0.00006 -0.00005 2.75094 A66 1.17127 -0.00000 0.00000 -0.00001 -0.00001 1.17126 A67 1.18001 -0.00000 0.00000 -0.00000 -0.00000 1.18001 A68 2.17814 0.00001 -0.00003 0.00009 0.00006 2.17820 A69 1.92820 0.00000 -0.00009 0.00002 -0.00008 1.92813 A70 2.18942 -0.00001 -0.00008 -0.00006 -0.00014 2.18929 A71 2.79225 -0.00001 -0.00005 -0.00008 -0.00013 2.79213 A72 2.78564 0.00001 0.00002 0.00006 0.00008 2.78572 A73 1.17074 -0.00000 -0.00000 -0.00001 -0.00001 1.17073 A74 1.90710 0.00000 -0.00005 0.00006 0.00000 1.90710 A75 2.18939 -0.00001 -0.00014 -0.00005 -0.00019 2.18920 A76 2.80965 -0.00001 -0.00012 -0.00008 -0.00020 2.80944 A77 2.75772 0.00001 0.00010 0.00007 0.00017 2.75789 A78 2.15401 0.00001 0.00003 0.00005 0.00008 2.15409 A79 2.14953 -0.00000 -0.00004 -0.00001 -0.00005 2.14948 A80 2.79226 -0.00002 -0.00012 -0.00009 -0.00021 2.79206 A81 2.75771 0.00001 0.00013 0.00008 0.00021 2.75792 A82 2.13382 0.00001 0.00012 0.00004 0.00017 2.13399 A83 1.87286 0.00000 0.00005 0.00001 0.00006 1.87292 A84 2.75098 -0.00001 -0.00002 -0.00007 -0.00009 2.75089 A85 2.78558 0.00002 0.00009 0.00010 0.00019 2.78577 A86 2.15406 0.00001 0.00011 0.00004 0.00015 2.15421 A87 1.87295 0.00000 0.00010 -0.00002 0.00008 1.87303 A88 2.12212 -0.00000 0.00004 -0.00005 -0.00001 2.12212 A89 1.17540 -0.00000 -0.00002 -0.00003 -0.00004 1.17535 A90 1.17452 -0.00000 -0.00002 -0.00003 -0.00004 1.17448 A91 1.17119 0.00000 0.00000 0.00002 0.00002 1.17121 A92 1.18005 -0.00001 -0.00000 -0.00003 -0.00003 1.18003 A93 1.17067 0.00000 -0.00001 0.00002 0.00001 1.17068 D1 -3.06393 0.00000 -0.00003 -0.00005 -0.00008 -3.06401 D2 0.09943 -0.00000 -0.00008 -0.00005 -0.00014 0.09929 D3 -0.94575 0.00000 -0.00004 -0.00006 -0.00010 -0.94585 D4 2.21761 -0.00000 -0.00010 -0.00006 -0.00016 2.21745 D5 1.12637 0.00000 -0.00003 -0.00007 -0.00010 1.12627 D6 -1.99346 -0.00000 -0.00009 -0.00007 -0.00015 -1.99361 D7 0.04835 -0.00000 -0.00016 0.00009 -0.00007 0.04828 D8 -3.12332 -0.00000 -0.00031 0.00004 -0.00026 -3.12358 D9 1.62617 -0.00000 -0.00026 0.00006 -0.00019 1.62597 D10 -3.11496 0.00001 -0.00011 0.00009 -0.00002 -3.11498 D11 -0.00344 0.00000 -0.00025 0.00004 -0.00021 -0.00365 D12 -1.53714 0.00000 -0.00020 0.00006 -0.00014 -1.53728 D13 3.12122 0.00000 -0.00012 -0.00002 -0.00015 3.12107 D14 -0.01639 -0.00000 -0.00010 -0.00012 -0.00022 -0.01660 D15 0.00563 0.00000 0.00000 0.00002 0.00002 0.00565 D16 -3.13197 -0.00000 0.00002 -0.00008 -0.00005 -3.13203 D17 -3.12303 -0.00000 0.00012 0.00002 0.00014 -3.12289 D18 0.00506 0.00000 0.00012 0.00004 0.00017 0.00523 D19 -0.00622 -0.00000 0.00000 -0.00002 -0.00002 -0.00624 D20 3.12187 0.00000 0.00000 0.00001 0.00001 3.12188 D21 -2.80354 0.00001 0.00001 0.00001 0.00002 -2.80352 D22 2.72289 0.00001 0.00000 0.00002 0.00003 2.72291 D23 -1.34439 0.00001 -0.00015 0.00009 -0.00005 -1.34444 D24 -0.73765 -0.00001 -0.00016 -0.00006 -0.00022 -0.73787 D25 -0.01209 -0.00001 -0.00013 -0.00007 -0.00020 -0.01230 D26 0.72118 -0.00001 -0.00014 -0.00004 -0.00018 0.72100 D27 1.32224 0.00000 -0.00011 -0.00004 -0.00015 1.32209 D28 -0.00292 -0.00000 -0.00000 -0.00001 -0.00001 -0.00293 D29 -3.11294 -0.00000 -0.00001 -0.00005 -0.00006 -3.11300 D30 3.13470 0.00000 -0.00003 0.00009 0.00006 3.13476 D31 0.02469 0.00000 -0.00003 0.00004 0.00001 0.02470 D32 -2.75724 0.00001 -0.00001 -0.00002 -0.00002 -2.75726 D33 2.77130 0.00001 0.00000 -0.00001 -0.00001 2.77129 D34 -0.74241 -0.00000 -0.00005 -0.00005 -0.00010 -0.74252 D35 0.01082 -0.00002 -0.00011 -0.00012 -0.00023 0.01059 D36 0.74724 -0.00001 -0.00014 -0.00007 -0.00021 0.74703 D37 1.39230 -0.00001 -0.00035 -0.00001 -0.00036 1.39194 D38 -1.39703 -0.00000 0.00014 -0.00009 0.00005 -1.39697 D39 -0.00095 -0.00000 0.00000 -0.00001 -0.00000 -0.00095 D40 -3.10945 -0.00000 0.00004 -0.00004 0.00000 -3.10945 D41 3.10924 0.00000 0.00000 0.00004 0.00004 3.10928 D42 0.00073 0.00000 0.00004 0.00001 0.00005 0.00078 D43 2.76750 0.00000 -0.00000 0.00001 0.00001 2.76751 D44 -2.74867 0.00001 -0.00001 0.00002 0.00001 -2.74866 D45 -0.02061 -0.00001 -0.00002 -0.00007 -0.00009 -0.02071 D46 0.71642 -0.00001 -0.00003 -0.00008 -0.00011 0.71631 D47 1.30995 -0.00000 -0.00018 0.00004 -0.00014 1.30981 D48 -1.36314 -0.00000 0.00017 -0.00012 0.00005 -1.36309 D49 -0.76377 0.00000 0.00003 -0.00005 -0.00001 -0.76379 D50 0.00446 0.00000 -0.00000 0.00002 0.00002 0.00448 D51 -3.12319 -0.00000 -0.00001 -0.00001 -0.00002 -3.12320 D52 3.11277 0.00000 -0.00004 0.00005 0.00001 3.11278 D53 -0.01488 0.00000 -0.00004 0.00002 -0.00002 -0.01490 D54 -2.76554 0.00000 0.00002 -0.00001 0.00001 -2.76553 D55 2.74870 0.00000 0.00002 -0.00001 0.00001 2.74870 D56 0.69529 -0.00001 0.00004 -0.00012 -0.00007 0.69522 D57 1.22754 -0.00000 0.00022 -0.00008 0.00015 1.22769 D58 -1.27511 -0.00001 -0.00001 -0.00013 -0.00014 -1.27525 D59 -0.74227 -0.00001 0.00002 -0.00010 -0.00008 -0.74235 D60 -0.02789 -0.00000 0.00002 -0.00008 -0.00006 -0.02796 D61 -2.73925 0.00001 -0.00001 0.00000 -0.00000 -2.73925 D62 2.78846 0.00001 -0.00001 0.00001 -0.00000 2.78845 D63 1.30369 -0.00001 0.00011 -0.00016 -0.00005 1.30364 D64 -1.19074 -0.00001 -0.00032 -0.00000 -0.00032 -1.19106 D65 -0.66825 -0.00001 -0.00011 -0.00008 -0.00019 -0.66844 D66 0.04270 -0.00001 -0.00010 -0.00007 -0.00017 0.04253 D67 0.75995 0.00000 -0.00005 -0.00005 -0.00010 0.75985 D68 0.00543 0.00000 0.00005 0.00004 0.00009 0.00552 D69 -3.13199 -0.00000 0.00006 -0.00005 0.00001 -3.13199 D70 3.12286 -0.00002 -0.00026 -0.00036 -0.00062 3.12224 D71 -0.01456 -0.00002 -0.00025 -0.00045 -0.00070 -0.01526 D72 -0.00601 -0.00000 -0.00003 -0.00005 -0.00009 -0.00610 D73 3.12207 -0.00000 -0.00007 -0.00003 -0.00010 3.12198 D74 -3.12458 0.00002 0.00026 0.00033 0.00059 -3.12399 D75 0.00351 0.00002 0.00022 0.00036 0.00058 0.00409 D76 -3.11638 0.00002 -0.00020 0.00043 0.00023 -3.11615 D77 0.04663 0.00001 -0.00021 0.00037 0.00016 0.04679 D78 -0.00273 -0.00001 -0.00056 -0.00004 -0.00059 -0.00333 D79 -3.12291 -0.00001 -0.00056 -0.00009 -0.00066 -3.12357 D80 -1.53743 0.00000 -0.00044 0.00019 -0.00024 -1.53767 D81 1.62558 0.00000 -0.00045 0.00014 -0.00031 1.62527 D82 -1.34354 -0.00001 0.00006 -0.00018 -0.00012 -1.34367 D83 -0.73759 -0.00001 -0.00006 -0.00008 -0.00015 -0.73773 D84 -0.01207 -0.00001 -0.00008 -0.00008 -0.00016 -0.01223 D85 0.72120 -0.00001 -0.00010 -0.00006 -0.00016 0.72104 D86 1.32190 0.00000 -0.00020 0.00005 -0.00015 1.32175 D87 -2.80356 0.00001 0.00004 0.00002 0.00005 -2.80351 D88 2.72297 0.00001 0.00005 -0.00002 0.00003 2.72300 D89 -0.00281 0.00000 -0.00004 -0.00002 -0.00006 -0.00287 D90 -3.11265 -0.00000 -0.00005 -0.00010 -0.00016 -3.11281 D91 3.13464 0.00000 -0.00005 0.00007 0.00002 3.13466 D92 0.02480 -0.00000 -0.00007 -0.00001 -0.00008 0.02472 D93 -0.74251 0.00000 -0.00005 -0.00000 -0.00005 -0.74256 D94 0.01058 -0.00000 -0.00010 -0.00001 -0.00011 0.01047 D95 0.74710 -0.00000 -0.00012 0.00000 -0.00012 0.74697 D96 1.39229 -0.00001 -0.00033 0.00001 -0.00032 1.39196 D97 -1.39716 -0.00000 0.00015 -0.00004 0.00011 -1.39705 D98 -2.75747 0.00001 -0.00007 0.00008 0.00001 -2.75746 D99 2.77112 0.00000 -0.00007 0.00005 -0.00002 2.77110 D100 -0.00093 -0.00000 0.00002 -0.00002 0.00000 -0.00093 D101 -3.10943 -0.00000 -0.00002 -0.00005 -0.00007 -3.10950 D102 3.10908 0.00000 0.00003 0.00007 0.00010 3.10918 D103 0.00058 0.00000 -0.00000 0.00003 0.00003 0.00061 D104 -0.02058 -0.00000 0.00002 -0.00008 -0.00006 -0.02064 D105 0.71647 -0.00000 0.00006 -0.00008 -0.00002 0.71645 D106 1.31048 -0.00000 0.00014 -0.00014 0.00001 1.31049 D107 -1.36349 -0.00000 0.00001 0.00000 0.00001 -1.36348 D108 -0.76373 -0.00000 0.00003 -0.00007 -0.00003 -0.76376 D109 2.76748 0.00001 0.00002 0.00002 0.00004 2.76752 D110 -2.74857 0.00000 0.00001 -0.00002 -0.00001 -2.74858 D111 0.00432 0.00000 0.00001 0.00004 0.00005 0.00438 D112 -3.12332 0.00000 0.00005 0.00002 0.00006 -3.12326 D113 3.11263 0.00000 0.00005 0.00008 0.00013 3.11275 D114 -0.01502 0.00000 0.00008 0.00005 0.00014 -0.01488 D115 0.69523 -0.00001 0.00000 -0.00011 -0.00011 0.69512 D116 1.22774 -0.00000 0.00025 -0.00014 0.00011 1.22785 D117 -1.27546 -0.00000 -0.00024 -0.00001 -0.00025 -1.27572 D118 -0.74233 -0.00001 -0.00007 -0.00009 -0.00016 -0.74249 D119 -0.02783 -0.00001 -0.00005 -0.00012 -0.00017 -0.02800 D120 -2.76544 0.00000 0.00001 -0.00005 -0.00005 -2.76549 D121 2.74868 0.00001 0.00001 -0.00000 0.00001 2.74869 D122 1.30320 -0.00000 -0.00005 -0.00002 -0.00007 1.30313 D123 -1.19079 -0.00000 -0.00029 0.00000 -0.00029 -1.19108 D124 -0.66841 -0.00001 -0.00018 -0.00003 -0.00021 -0.66862 D125 0.04259 -0.00001 -0.00016 -0.00005 -0.00020 0.04239 D126 0.75986 -0.00001 -0.00014 -0.00004 -0.00018 0.75968 D127 -2.73938 0.00001 -0.00001 0.00005 0.00004 -2.73934 D128 2.78840 0.00001 -0.00002 0.00003 0.00000 2.78840 D129 -0.94695 -0.00000 0.00030 -0.00002 0.00029 -0.94666 D130 1.12499 0.00001 0.00039 0.00004 0.00043 1.12542 D131 -3.06488 -0.00001 0.00030 -0.00006 0.00024 -3.06465 D132 2.21610 -0.00000 0.00029 -0.00007 0.00022 2.21633 D133 -1.99514 0.00001 0.00038 -0.00002 0.00037 -1.99477 D134 0.09817 -0.00001 0.00029 -0.00012 0.00017 0.09834 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002187 0.001800 NO RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.236489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101200 -0.070531 0.033924 2 6 0 -0.089748 -0.013459 1.548245 3 6 0 1.223755 -0.027381 2.230621 4 6 0 2.531025 -0.034932 1.637886 5 6 0 3.486720 -0.020108 2.685812 6 6 0 2.787393 0.000585 3.926548 7 6 0 1.397801 -0.000078 3.651304 8 1 0 0.592098 0.028660 4.366410 9 1 0 3.242005 0.043326 4.903659 10 1 0 4.558961 0.003689 2.567696 11 1 0 2.752847 -0.045915 0.582662 12 8 0 -1.126021 0.019472 2.185573 13 1 0 -1.125136 0.026735 -0.321086 14 1 0 0.516468 0.721516 -0.396175 15 1 0 0.309805 -1.025218 -0.306960 16 6 0 3.450934 3.374608 2.668343 17 6 0 2.474267 3.377644 1.616458 18 6 0 1.187866 3.367941 2.213715 19 6 0 1.353348 3.355004 3.628395 20 6 0 2.741348 3.355403 3.911527 21 1 0 3.208012 3.331558 4.882627 22 1 0 0.556399 3.317489 4.354149 23 1 0 0.244518 3.342368 1.690594 24 1 0 2.677629 3.382288 0.557486 25 6 0 4.926113 3.359320 2.546584 26 8 0 5.636003 3.331967 3.534690 27 6 0 5.521590 3.407442 1.153619 28 1 0 5.117990 2.610976 0.523914 29 1 0 5.273675 4.358912 0.674353 30 1 0 6.603201 3.310823 1.222154 31 26 0 2.269175 1.674784 2.788395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515439 0.000000 3 C 2.565705 1.480244 0.000000 4 C 3.082623 2.622394 1.435391 0.000000 5 C 4.461863 3.753030 2.308303 1.418352 0.000000 6 C 4.847839 3.732889 2.306927 2.303250 1.424399 7 C 3.916299 2.576012 1.431565 2.310685 2.301339 8 H 4.388727 2.899783 2.227942 3.347883 3.347480 9 H 5.907986 4.728912 3.350145 3.343186 2.232209 10 H 5.304961 4.759210 3.352341 2.231270 1.078990 11 H 2.906424 3.002291 2.248163 1.078343 2.227662 12 O 2.384942 1.217018 2.350675 3.698230 4.639956 13 H 1.088090 2.137298 3.468635 4.148359 5.505711 14 H 1.092629 2.165285 2.821553 2.961091 4.344083 15 H 1.093871 2.150601 2.875813 3.113986 4.478808 16 C 5.605961 5.026932 4.089677 3.678727 3.394950 17 C 4.585560 4.251872 3.679019 3.413115 3.703147 18 C 4.270394 3.675461 3.395554 3.703403 4.121466 19 C 5.173994 4.213798 3.662117 4.103744 4.102575 20 C 5.903635 4.994942 4.070843 4.087548 3.667701 21 H 6.784910 5.760422 4.717296 4.724395 4.017130 22 H 5.529508 4.402933 4.017822 4.745098 4.744437 23 H 3.809456 3.375437 3.550457 4.078853 4.775833 24 H 4.462955 4.491222 4.066814 3.586941 4.093984 25 C 6.584163 6.126270 5.027627 4.252425 3.675836 26 O 7.533117 6.922577 5.696819 4.957294 4.071414 27 C 6.705653 6.583723 5.606187 4.585622 4.270411 28 H 5.888168 5.920934 5.003884 3.864473 3.775904 29 H 6.994240 6.974785 6.169554 5.268433 5.139552 30 H 7.602266 7.480158 6.410855 5.286732 4.790601 31 Fe 4.031366 3.154783 2.073978 2.077346 2.089402 6 7 8 9 10 6 C 0.000000 7 C 1.416590 0.000000 8 H 2.239104 1.077664 0.000000 9 H 1.078539 2.229657 2.703861 0.000000 10 H 2.232699 3.341730 4.355686 2.681915 0.000000 11 H 3.344388 3.354820 4.357883 4.349513 2.684189 12 O 4.283242 2.918634 2.776340 5.144727 5.697832 13 H 5.775029 4.705934 4.992145 6.809564 6.376093 14 H 4.935866 4.204704 4.813313 5.998062 5.063750 15 H 5.011317 4.231134 4.799034 6.073725 5.232363 16 C 3.661612 4.070636 4.717176 4.017180 3.549782 17 C 4.103547 4.087589 4.724457 4.744765 4.078527 18 C 4.102606 3.668009 4.017442 4.744297 4.775749 19 C 3.660261 3.355454 3.491237 4.020017 4.757348 20 C 3.355167 3.623822 3.986655 3.493542 4.042720 21 H 3.490901 3.986580 4.244835 3.288475 4.273018 22 H 4.020203 3.494023 3.289046 4.270198 5.494834 23 H 4.757438 4.043067 4.273344 5.494761 5.525442 24 H 4.774782 4.759209 5.486726 5.509665 4.358359 25 C 4.214205 4.995492 5.760967 4.403162 3.375723 26 O 4.400709 5.392446 6.086426 4.291906 3.629398 27 C 5.174132 5.903834 6.785137 5.529610 3.809437 28 H 4.880958 5.517063 6.474321 5.412423 3.359689 29 H 5.979413 6.548697 7.368822 6.374872 4.802451 30 H 5.729906 6.630161 7.536067 5.960508 4.114188 31 Fe 2.089709 2.075829 2.830626 2.842956 2.843306 11 12 13 14 15 11 H 0.000000 12 O 4.197525 0.000000 13 H 3.982561 2.506670 0.000000 14 H 2.558997 3.139436 1.784159 0.000000 15 H 2.778293 3.060342 1.779287 1.761178 0.000000 16 C 4.066617 5.695483 6.409786 5.004124 6.170704 17 C 3.587074 4.956137 5.285676 3.865060 5.269690 18 C 4.094376 4.070272 4.789452 3.777018 5.140490 19 C 4.775075 4.399407 5.728757 4.881884 5.980163 20 C 4.759248 5.391095 6.629084 5.517586 6.549647 21 H 5.486729 6.085052 7.535029 6.474757 7.369729 22 H 5.510081 4.290708 5.959400 5.413525 6.375410 23 H 4.358863 3.628364 4.112934 3.361165 4.803154 24 H 3.429121 5.331694 5.147101 3.558061 5.077398 25 C 4.491737 6.921939 7.479790 5.921386 6.976903 26 O 5.332649 7.649687 8.456037 6.962456 7.881099 27 C 4.462915 7.532198 7.601506 5.887895 6.996032 28 H 3.557587 6.961658 6.809475 5.058719 6.085302 29 H 5.075971 7.878492 7.791241 6.083396 7.388629 30 H 5.147997 8.455889 8.537800 6.809686 7.793990 31 Fe 2.839015 3.825024 4.889406 3.757951 4.550864 16 17 18 19 20 16 C 0.000000 17 C 1.435391 0.000000 18 C 2.308291 1.418323 0.000000 19 C 2.306936 2.303230 1.424385 0.000000 20 C 1.431569 2.310665 2.301311 1.416584 0.000000 21 H 2.227985 3.347890 3.347448 2.239069 1.077672 22 H 3.350155 3.343171 2.232209 1.078542 2.229654 23 H 3.352332 2.231260 1.078988 2.232652 3.341688 24 H 2.248060 1.078331 2.227710 3.344390 3.354755 25 C 1.480274 2.622406 3.753047 3.732959 2.576098 26 O 2.350937 3.698415 4.640280 4.283743 2.919175 27 C 2.565752 3.082415 4.461673 4.847835 3.916441 28 H 2.821487 2.961537 4.344456 4.935982 4.204584 29 H 2.875280 3.112416 4.477219 5.010306 4.230722 30 H 3.468764 4.148257 5.505662 5.775198 4.706232 31 Fe 2.073733 2.077314 2.089562 2.089851 2.075777 21 22 23 24 25 21 H 0.000000 22 H 2.703801 0.000000 23 H 4.355627 2.681868 0.000000 24 H 4.357835 4.349536 2.684316 0.000000 25 C 2.899954 4.729000 4.759237 3.002119 0.000000 26 O 2.777062 5.145299 5.698150 4.197411 1.216982 27 C 4.389065 5.908012 5.304720 2.905877 1.515671 28 H 4.813069 5.998165 5.064268 2.559573 2.165186 29 H 4.799165 6.072739 5.230538 2.776132 2.150635 30 H 4.992674 6.809791 6.375993 3.982086 2.137544 31 Fe 2.830569 2.843179 2.843455 2.838902 3.155226 26 27 28 29 30 26 O 0.000000 27 C 2.385012 0.000000 28 H 3.138939 1.092602 0.000000 29 H 3.060625 1.093824 1.761292 0.000000 30 H 2.506739 1.088079 1.784146 1.779386 0.000000 31 Fe 3.826061 4.031476 3.757670 4.549806 4.890145 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.343387 -0.252358 1.902601 2 6 0 -3.060815 -0.115274 0.420064 3 6 0 -1.912606 0.724077 0.009910 4 6 0 -0.967960 1.405661 0.848618 5 6 0 -0.030535 2.060517 0.009498 6 6 0 -0.379655 1.790307 -1.344759 7 6 0 -1.532466 0.967060 -1.348704 8 1 0 -2.045176 0.568272 -2.208620 9 1 0 0.162955 2.128720 -2.213263 10 1 0 0.820109 2.638183 0.336495 11 1 0 -0.964764 1.417632 1.926890 12 8 0 -3.767398 -0.657913 -0.409041 13 1 0 -4.160147 -0.956289 2.048623 14 1 0 -2.458181 -0.595100 2.443689 15 1 0 -3.624709 0.718594 2.320531 16 6 0 1.912283 -0.723570 0.009804 17 6 0 0.967884 -1.405364 0.848621 18 6 0 0.030572 -2.060496 0.009641 19 6 0 0.379524 -1.790357 -1.344659 20 6 0 1.532164 -0.966880 -1.348762 21 1 0 2.044714 -0.568135 -2.208804 22 1 0 -0.163039 -2.129016 -2.213100 23 1 0 -0.819992 -2.638235 0.336709 24 1 0 0.964842 -1.417062 1.926885 25 6 0 3.061124 0.115009 0.419876 26 8 0 3.768403 0.657156 -0.408906 27 6 0 3.343250 0.252284 1.902718 28 1 0 2.458142 0.596704 2.442847 29 1 0 3.622715 -0.718999 2.321002 30 1 0 4.160956 0.955062 2.048917 31 26 0 -0.000105 0.000078 -0.335847 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8807146 0.3442268 0.3344587 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.0649330544 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000611 0.000011 0.000023 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -1956.30582108 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001950 0.000008185 -0.000000985 2 6 0.000001503 -0.000022996 0.000001657 3 6 -0.000011651 0.000004928 -0.000001704 4 6 -0.000008743 0.000012786 0.000001304 5 6 -0.000006551 -0.000002897 -0.000023549 6 6 0.000009266 -0.000001355 -0.000010570 7 6 0.000013024 -0.000000037 0.000016899 8 1 0.000000441 0.000001087 0.000001087 9 1 0.000004787 -0.000006073 -0.000001413 10 1 -0.000001247 -0.000003306 0.000001273 11 1 -0.000008408 -0.000007508 -0.000000800 12 8 -0.000003202 0.000013582 0.000000222 13 1 -0.000000769 0.000002879 -0.000000136 14 1 -0.000000360 0.000001132 -0.000000500 15 1 -0.000001272 0.000002503 0.000001767 16 6 0.000049828 0.000087406 0.000049117 17 6 0.000038435 -0.000025786 -0.000002014 18 6 0.000002185 -0.000018648 -0.000019090 19 6 0.000006522 -0.000008685 -0.000013418 20 6 -0.000013777 -0.000004722 0.000027147 21 1 0.000001832 0.000003713 -0.000004939 22 1 -0.000002855 0.000000113 -0.000006234 23 1 0.000000957 0.000004121 -0.000003118 24 1 -0.000006004 0.000013688 -0.000007676 25 6 0.000060760 -0.000038023 -0.000153960 26 8 -0.000042158 -0.000005306 0.000050938 27 6 -0.000064307 -0.000012095 0.000127303 28 1 0.000000241 0.000000089 -0.000032872 29 1 0.000010033 0.000007307 -0.000033650 30 1 0.000001195 0.000003120 0.000005635 31 26 -0.000027755 -0.000009203 0.000032278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153960 RMS 0.000028918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092468 RMS 0.000011289 Search for a local minimum. Step number 25 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.97D-07 DEPred=-1.24D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 2.43D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00084 0.00318 0.00536 0.00867 0.01213 Eigenvalues --- 0.02029 0.02858 0.02998 0.03121 0.03147 Eigenvalues --- 0.03190 0.03255 0.03350 0.03423 0.03473 Eigenvalues --- 0.03568 0.03582 0.03596 0.03653 0.03769 Eigenvalues --- 0.03772 0.03800 0.03822 0.03884 0.03947 Eigenvalues --- 0.04021 0.04416 0.04605 0.04743 0.04891 Eigenvalues --- 0.05345 0.05607 0.05851 0.07216 0.07378 Eigenvalues --- 0.08080 0.08087 0.10349 0.11088 0.11111 Eigenvalues --- 0.11686 0.12585 0.13208 0.13882 0.14064 Eigenvalues --- 0.15322 0.15703 0.15982 0.16002 0.16013 Eigenvalues --- 0.16278 0.16347 0.18215 0.20872 0.23016 Eigenvalues --- 0.24980 0.25068 0.25961 0.28836 0.29276 Eigenvalues --- 0.30234 0.30751 0.31474 0.33948 0.34378 Eigenvalues --- 0.34487 0.34531 0.34625 0.34786 0.34804 Eigenvalues --- 0.34898 0.35013 0.35028 0.35443 0.36116 Eigenvalues --- 0.36133 0.36137 0.36141 0.36172 0.36191 Eigenvalues --- 0.36217 0.36288 0.37343 0.39253 0.46151 Eigenvalues --- 0.95176 0.96413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.23120043D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20933 1.51815 -2.00000 0.27252 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00101091 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86376 -0.00000 0.00001 -0.00000 0.00001 2.86378 R2 2.05619 -0.00000 0.00000 -0.00000 -0.00000 2.05619 R3 2.06477 -0.00000 -0.00000 0.00000 0.00000 2.06477 R4 2.06712 -0.00000 0.00000 -0.00001 -0.00000 2.06711 R5 2.79726 -0.00000 -0.00000 -0.00002 -0.00002 2.79723 R6 2.29983 0.00000 0.00000 0.00001 0.00001 2.29984 R7 2.71250 -0.00000 -0.00000 -0.00001 -0.00001 2.71248 R8 2.70527 0.00001 -0.00001 0.00003 0.00002 2.70528 R9 3.91925 0.00000 0.00001 0.00003 0.00004 3.91929 R10 2.68030 -0.00000 0.00002 -0.00002 -0.00000 2.68030 R11 2.03777 -0.00000 0.00000 -0.00000 0.00000 2.03777 R12 3.92561 0.00000 -0.00007 0.00003 -0.00004 3.92558 R13 2.69172 -0.00000 0.00001 -0.00001 0.00001 2.69173 R14 2.03900 -0.00000 -0.00000 0.00000 0.00000 2.03900 R15 3.94840 0.00000 -0.00004 0.00007 0.00003 3.94843 R16 2.67697 -0.00000 -0.00002 -0.00001 -0.00003 2.67694 R17 2.03814 0.00000 -0.00000 0.00000 0.00000 2.03815 R18 3.94898 0.00000 0.00005 0.00006 0.00011 3.94908 R19 2.03649 -0.00000 -0.00000 -0.00000 -0.00000 2.03649 R20 3.92275 -0.00000 0.00009 0.00000 0.00009 3.92284 R21 2.71250 0.00000 -0.00022 -0.00001 -0.00023 2.71227 R22 2.70527 0.00000 -0.00020 0.00002 -0.00018 2.70509 R23 2.79731 -0.00004 -0.00016 0.00007 -0.00009 2.79722 R24 3.91879 0.00002 -0.00005 0.00043 0.00037 3.91916 R25 2.68024 0.00000 0.00011 0.00004 0.00015 2.68039 R26 2.03775 0.00001 -0.00004 0.00002 -0.00002 2.03773 R27 3.92555 0.00001 -0.00014 0.00015 0.00001 3.92556 R28 2.69170 0.00000 -0.00006 0.00001 -0.00005 2.69165 R29 2.03899 0.00000 -0.00001 0.00001 0.00000 2.03899 R30 3.94870 -0.00001 0.00001 -0.00019 -0.00018 3.94852 R31 2.67696 0.00000 0.00013 0.00002 0.00015 2.67711 R32 2.03815 -0.00000 -0.00001 -0.00000 -0.00001 2.03814 R33 3.94925 -0.00001 0.00015 -0.00023 -0.00008 3.94917 R34 2.03651 -0.00000 0.00001 -0.00002 -0.00001 2.03650 R35 3.92265 0.00001 0.00009 0.00009 0.00018 3.92283 R36 2.29976 0.00002 -0.00007 0.00007 0.00000 2.29976 R37 2.86420 -0.00008 0.00014 -0.00049 -0.00036 2.86385 R38 2.06472 0.00002 -0.00009 0.00008 -0.00000 2.06472 R39 2.06703 0.00002 -0.00002 0.00008 0.00006 2.06709 R40 2.05617 -0.00000 -0.00001 0.00001 -0.00000 2.05617 A1 1.90686 0.00000 -0.00003 0.00001 -0.00002 1.90684 A2 1.94097 0.00000 -0.00003 0.00002 -0.00002 1.94095 A3 1.91923 -0.00000 0.00007 -0.00004 0.00003 1.91927 A4 1.91638 0.00000 -0.00001 0.00000 -0.00000 1.91637 A5 1.90702 0.00000 -0.00001 0.00001 0.00000 1.90702 A6 1.87296 0.00000 0.00000 0.00000 0.00001 1.87297 A7 2.05669 -0.00000 0.00002 0.00000 0.00002 2.05671 A8 2.11517 0.00000 -0.00002 0.00000 -0.00001 2.11515 A9 2.11112 0.00000 -0.00002 0.00003 0.00000 2.11112 A10 2.23679 -0.00000 -0.00002 -0.00002 -0.00004 2.23675 A11 2.17146 0.00001 -0.00000 0.00003 0.00003 2.17149 A12 2.16947 0.00000 -0.00027 -0.00002 -0.00029 2.16917 A13 1.87463 -0.00000 0.00001 -0.00001 -0.00000 1.87463 A14 1.88443 0.00000 -0.00000 0.00001 0.00001 1.88443 A15 2.20370 0.00000 -0.00001 -0.00003 -0.00003 2.20367 A16 2.19505 -0.00001 0.00001 0.00002 0.00003 2.19508 A17 2.18496 0.00000 -0.00007 0.00011 0.00004 2.18500 A18 1.88905 0.00000 -0.00001 0.00000 -0.00001 1.88903 A19 2.20055 0.00001 -0.00001 0.00003 0.00002 2.20057 A20 2.19312 -0.00001 0.00002 -0.00002 -0.00000 2.19312 A21 2.17313 0.00000 -0.00000 0.00008 0.00008 2.17320 A22 1.88846 -0.00000 0.00001 0.00001 0.00002 1.88848 A23 2.19293 0.00000 0.00004 -0.00002 0.00002 2.19295 A24 2.20126 -0.00000 -0.00005 0.00002 -0.00004 2.20123 A25 2.17269 0.00000 -0.00006 0.00005 -0.00002 2.17267 A26 1.88819 -0.00000 -0.00000 -0.00001 -0.00001 1.88818 A27 2.17504 -0.00000 0.00003 -0.00001 0.00002 2.17506 A28 2.21987 0.00001 -0.00003 0.00001 -0.00001 2.21985 A29 2.17507 -0.00000 0.00006 0.00000 0.00006 2.17513 A30 1.87460 0.00000 0.00017 0.00002 0.00018 1.87479 A31 2.23676 -0.00001 -0.00020 0.00000 -0.00020 2.23657 A32 2.17154 0.00000 0.00001 -0.00003 -0.00002 2.17152 A33 2.17027 -0.00000 -0.00068 -0.00034 -0.00102 2.16925 A34 1.88444 -0.00000 -0.00008 0.00001 -0.00007 1.88436 A35 2.20353 0.00001 -0.00009 0.00011 0.00002 2.20356 A36 2.19521 -0.00001 0.00017 -0.00012 0.00005 2.19526 A37 2.18485 0.00000 -0.00015 0.00012 -0.00003 2.18482 A38 1.88906 -0.00000 0.00001 -0.00002 -0.00001 1.88906 A39 2.20058 0.00000 0.00006 0.00000 0.00007 2.20065 A40 2.19306 -0.00000 -0.00007 0.00002 -0.00005 2.19301 A41 2.17312 -0.00000 0.00009 0.00002 0.00010 2.17323 A42 1.88845 0.00000 -0.00005 0.00002 -0.00002 1.88843 A43 2.19295 0.00000 0.00003 -0.00004 -0.00001 2.19294 A44 2.20126 -0.00001 0.00002 0.00002 0.00004 2.20130 A45 2.17282 -0.00001 0.00014 -0.00003 0.00011 2.17293 A46 1.88820 -0.00000 -0.00006 -0.00002 -0.00008 1.88812 A47 2.17510 -0.00001 0.00010 -0.00003 0.00007 2.17516 A48 2.21980 0.00001 -0.00005 0.00006 0.00001 2.21981 A49 2.17505 0.00000 -0.00009 0.00002 -0.00007 2.17498 A50 2.11152 -0.00009 0.00030 -0.00045 -0.00015 2.11137 A51 2.05646 0.00004 -0.00016 0.00026 0.00011 2.05657 A52 2.11500 0.00006 -0.00014 0.00019 0.00005 2.11505 A53 1.94057 0.00003 0.00003 0.00019 0.00022 1.94079 A54 1.91905 0.00004 -0.00034 0.00039 0.00005 1.91910 A55 1.90693 -0.00002 0.00013 -0.00001 0.00011 1.90704 A56 1.87323 -0.00003 0.00037 -0.00032 0.00005 1.87328 A57 1.91640 -0.00001 -0.00011 -0.00011 -0.00022 1.91618 A58 1.90725 -0.00001 -0.00007 -0.00015 -0.00022 1.90703 A59 1.17534 -0.00000 0.00001 -0.00002 -0.00001 1.17532 A60 1.17444 0.00000 -0.00002 -0.00001 -0.00003 1.17441 A61 2.80664 0.00001 0.00008 0.00024 0.00032 2.80695 A62 2.17830 0.00001 0.00009 0.00020 0.00029 2.17860 A63 1.90733 -0.00000 0.00010 0.00000 0.00010 1.90743 A64 2.14964 -0.00001 0.00004 -0.00014 -0.00010 2.14954 A65 2.75094 -0.00001 0.00001 -0.00020 -0.00019 2.75075 A66 1.17126 -0.00000 0.00000 -0.00002 -0.00002 1.17124 A67 1.18001 -0.00000 -0.00000 -0.00001 -0.00001 1.18000 A68 2.17820 0.00001 -0.00006 0.00018 0.00012 2.17831 A69 1.92813 -0.00000 -0.00031 0.00000 -0.00031 1.92782 A70 2.18929 -0.00001 -0.00030 -0.00019 -0.00048 2.18880 A71 2.79213 -0.00001 -0.00020 -0.00022 -0.00042 2.79170 A72 2.78572 0.00001 0.00008 0.00020 0.00028 2.78600 A73 1.17073 -0.00000 -0.00001 -0.00001 -0.00002 1.17071 A74 1.90710 0.00000 -0.00019 0.00003 -0.00016 1.90695 A75 2.18920 -0.00001 -0.00053 -0.00020 -0.00072 2.18847 A76 2.80944 -0.00001 -0.00049 -0.00028 -0.00077 2.80868 A77 2.75789 0.00001 0.00040 0.00024 0.00064 2.75853 A78 2.15409 0.00001 0.00013 0.00015 0.00028 2.15437 A79 2.14948 -0.00001 -0.00020 -0.00014 -0.00034 2.14913 A80 2.79206 -0.00001 -0.00048 -0.00029 -0.00078 2.79128 A81 2.75792 0.00001 0.00053 0.00029 0.00082 2.75874 A82 2.13399 0.00001 0.00046 0.00018 0.00064 2.13463 A83 1.87292 0.00000 0.00016 0.00001 0.00017 1.87309 A84 2.75089 -0.00001 -0.00015 -0.00024 -0.00039 2.75050 A85 2.78577 0.00001 0.00040 0.00030 0.00069 2.78647 A86 2.15421 0.00001 0.00044 0.00020 0.00063 2.15484 A87 1.87303 0.00000 0.00035 0.00001 0.00036 1.87339 A88 2.12212 -0.00001 0.00010 -0.00014 -0.00005 2.12207 A89 1.17535 -0.00000 -0.00006 -0.00003 -0.00009 1.17527 A90 1.17448 -0.00000 -0.00006 -0.00003 -0.00009 1.17438 A91 1.17121 0.00000 0.00002 0.00002 0.00003 1.17124 A92 1.18003 -0.00000 -0.00001 -0.00003 -0.00004 1.17999 A93 1.17068 0.00000 -0.00002 0.00004 0.00001 1.17070 D1 -3.06401 0.00000 -0.00078 0.00083 0.00005 -3.06396 D2 0.09929 -0.00000 0.00047 -0.00088 -0.00040 0.09889 D3 -0.94585 0.00000 -0.00083 0.00085 0.00002 -0.94583 D4 2.21745 -0.00000 0.00043 -0.00086 -0.00043 2.21702 D5 1.12627 0.00000 -0.00080 0.00084 0.00004 1.12631 D6 -1.99361 -0.00000 0.00045 -0.00087 -0.00042 -1.99403 D7 0.04828 -0.00000 0.00027 -0.00063 -0.00036 0.04792 D8 -3.12358 -0.00000 -0.00012 -0.00067 -0.00079 -3.12438 D9 1.62597 -0.00000 0.00000 -0.00066 -0.00065 1.62532 D10 -3.11498 0.00000 -0.00098 0.00107 0.00009 -3.11488 D11 -0.00365 0.00001 -0.00137 0.00104 -0.00034 -0.00399 D12 -1.53728 0.00000 -0.00125 0.00105 -0.00020 -1.53748 D13 3.12107 0.00000 -0.00034 -0.00001 -0.00035 3.12072 D14 -0.01660 -0.00000 -0.00029 -0.00016 -0.00045 -0.01706 D15 0.00565 0.00000 0.00000 0.00002 0.00003 0.00567 D16 -3.13203 -0.00000 0.00005 -0.00013 -0.00008 -3.13211 D17 -3.12289 -0.00000 0.00032 0.00000 0.00032 -3.12257 D18 0.00523 0.00000 0.00036 0.00005 0.00040 0.00564 D19 -0.00624 -0.00000 -0.00000 -0.00003 -0.00003 -0.00627 D20 3.12188 0.00000 0.00003 0.00002 0.00005 3.12193 D21 -2.80352 0.00001 0.00002 0.00003 0.00005 -2.80347 D22 2.72291 0.00001 0.00001 0.00004 0.00005 2.72297 D23 -1.34444 0.00000 -0.00061 -0.00010 -0.00072 -1.34516 D24 -0.73787 -0.00001 -0.00063 -0.00024 -0.00087 -0.73875 D25 -0.01230 -0.00001 -0.00054 -0.00027 -0.00081 -0.01311 D26 0.72100 -0.00001 -0.00053 -0.00019 -0.00072 0.72028 D27 1.32209 -0.00000 -0.00037 -0.00013 -0.00050 1.32160 D28 -0.00293 -0.00000 -0.00000 -0.00001 -0.00001 -0.00294 D29 -3.11300 -0.00000 -0.00002 -0.00010 -0.00012 -3.11312 D30 3.13476 0.00000 -0.00005 0.00014 0.00010 3.13486 D31 0.02470 0.00000 -0.00007 0.00005 -0.00002 0.02468 D32 -2.75726 0.00001 -0.00003 -0.00003 -0.00005 -2.75731 D33 2.77129 0.00001 -0.00001 -0.00002 -0.00003 2.77126 D34 -0.74252 -0.00000 -0.00026 -0.00024 -0.00050 -0.74301 D35 0.01059 -0.00001 -0.00049 -0.00034 -0.00083 0.00976 D36 0.74703 -0.00001 -0.00057 -0.00028 -0.00085 0.74617 D37 1.39194 -0.00001 -0.00126 -0.00026 -0.00152 1.39042 D38 -1.39697 -0.00001 0.00038 -0.00025 0.00013 -1.39684 D39 -0.00095 -0.00000 0.00000 -0.00001 -0.00001 -0.00096 D40 -3.10945 -0.00000 0.00010 -0.00006 0.00004 -3.10941 D41 3.10928 0.00000 0.00002 0.00008 0.00010 3.10939 D42 0.00078 -0.00000 0.00012 0.00003 0.00015 0.00093 D43 2.76751 0.00001 -0.00001 0.00003 0.00002 2.76753 D44 -2.74866 0.00001 -0.00002 0.00004 0.00002 -2.74864 D45 -0.02071 -0.00001 -0.00014 -0.00023 -0.00037 -0.02107 D46 0.71631 -0.00001 -0.00018 -0.00023 -0.00041 0.71590 D47 1.30981 -0.00000 -0.00070 -0.00013 -0.00083 1.30898 D48 -1.36309 -0.00000 0.00058 -0.00017 0.00041 -1.36268 D49 -0.76379 -0.00000 0.00007 -0.00017 -0.00010 -0.76388 D50 0.00448 0.00000 0.00000 0.00002 0.00003 0.00450 D51 -3.12320 -0.00000 -0.00003 -0.00002 -0.00006 -3.12326 D52 3.11278 0.00000 -0.00009 0.00007 -0.00002 3.11276 D53 -0.01490 0.00000 -0.00013 0.00003 -0.00010 -0.01500 D54 -2.76553 0.00000 0.00006 -0.00003 0.00003 -2.76550 D55 2.74870 0.00000 0.00005 -0.00003 0.00002 2.74873 D56 0.69522 -0.00001 0.00010 -0.00025 -0.00015 0.69506 D57 1.22769 -0.00000 0.00070 -0.00014 0.00056 1.22825 D58 -1.27525 -0.00001 -0.00005 -0.00024 -0.00029 -1.27553 D59 -0.74235 -0.00001 0.00002 -0.00023 -0.00021 -0.74256 D60 -0.02796 -0.00001 0.00002 -0.00025 -0.00023 -0.02819 D61 -2.73925 0.00001 -0.00002 0.00001 -0.00001 -2.73927 D62 2.78845 0.00001 -0.00004 0.00002 -0.00002 2.78844 D63 1.30364 -0.00000 0.00039 -0.00018 0.00021 1.30385 D64 -1.19106 -0.00000 -0.00112 -0.00014 -0.00127 -1.19233 D65 -0.66844 -0.00001 -0.00043 -0.00024 -0.00067 -0.66911 D66 0.04253 -0.00001 -0.00036 -0.00024 -0.00060 0.04193 D67 0.75985 -0.00000 -0.00017 -0.00017 -0.00034 0.75951 D68 0.00552 0.00000 0.00013 0.00008 0.00021 0.00573 D69 -3.13199 -0.00000 0.00017 -0.00006 0.00010 -3.13188 D70 3.12224 -0.00001 -0.00076 -0.00056 -0.00132 3.12093 D71 -0.01526 -0.00001 -0.00072 -0.00070 -0.00142 -0.01669 D72 -0.00610 -0.00000 -0.00011 -0.00010 -0.00020 -0.00630 D73 3.12198 -0.00000 -0.00020 -0.00004 -0.00023 3.12174 D74 -3.12399 0.00001 0.00074 0.00051 0.00126 -3.12273 D75 0.00409 0.00001 0.00065 0.00057 0.00122 0.00531 D76 -3.11615 0.00001 -0.00055 0.00089 0.00034 -3.11581 D77 0.04679 0.00001 -0.00058 0.00076 0.00018 0.04698 D78 -0.00333 -0.00000 -0.00158 0.00015 -0.00142 -0.00475 D79 -3.12357 -0.00000 -0.00161 0.00003 -0.00158 -3.12515 D80 -1.53767 0.00000 -0.00124 0.00053 -0.00071 -1.53838 D81 1.62527 0.00000 -0.00127 0.00040 -0.00087 1.62440 D82 -1.34367 -0.00001 0.00020 -0.00024 -0.00004 -1.34370 D83 -0.73773 -0.00001 -0.00026 -0.00024 -0.00050 -0.73823 D84 -0.01223 -0.00001 -0.00035 -0.00029 -0.00063 -0.01287 D85 0.72104 -0.00001 -0.00041 -0.00026 -0.00067 0.72037 D86 1.32175 -0.00000 -0.00078 -0.00019 -0.00098 1.32078 D87 -2.80351 0.00001 0.00013 0.00002 0.00015 -2.80336 D88 2.72300 0.00000 0.00014 -0.00003 0.00011 2.72311 D89 -0.00287 -0.00000 -0.00011 -0.00003 -0.00014 -0.00301 D90 -3.11281 -0.00000 -0.00019 -0.00016 -0.00035 -3.11316 D91 3.13466 0.00000 -0.00014 0.00011 -0.00003 3.13463 D92 0.02472 0.00000 -0.00022 -0.00002 -0.00024 0.02448 D93 -0.74256 -0.00000 -0.00013 -0.00004 -0.00017 -0.74273 D94 0.01047 -0.00000 -0.00034 -0.00008 -0.00042 0.01005 D95 0.74697 -0.00000 -0.00040 -0.00006 -0.00046 0.74651 D96 1.39196 -0.00000 -0.00111 -0.00010 -0.00120 1.39076 D97 -1.39705 -0.00000 0.00053 -0.00006 0.00047 -1.39657 D98 -2.75746 0.00001 -0.00018 0.00016 -0.00003 -2.75749 D99 2.77110 0.00001 -0.00019 0.00013 -0.00006 2.77104 D100 -0.00093 -0.00000 0.00004 -0.00003 0.00002 -0.00091 D101 -3.10950 -0.00000 -0.00009 -0.00009 -0.00018 -3.10968 D102 3.10918 0.00000 0.00012 0.00010 0.00023 3.10941 D103 0.00061 0.00000 -0.00001 0.00004 0.00003 0.00064 D104 -0.02064 -0.00001 0.00001 -0.00024 -0.00023 -0.02087 D105 0.71645 -0.00000 0.00016 -0.00020 -0.00004 0.71641 D106 1.31049 -0.00001 0.00048 -0.00020 0.00028 1.31077 D107 -1.36348 -0.00000 -0.00006 -0.00015 -0.00021 -1.36369 D108 -0.76376 -0.00000 0.00006 -0.00021 -0.00015 -0.76392 D109 2.76752 0.00001 0.00008 0.00002 0.00010 2.76762 D110 -2.74858 0.00000 0.00003 -0.00002 0.00000 -2.74858 D111 0.00438 0.00000 0.00004 0.00008 0.00012 0.00449 D112 -3.12326 0.00000 0.00013 0.00002 0.00015 -3.12311 D113 3.11275 0.00000 0.00017 0.00014 0.00031 3.11306 D114 -0.01488 0.00000 0.00026 0.00008 0.00034 -0.01454 D115 0.69512 -0.00001 -0.00008 -0.00028 -0.00036 0.69476 D116 1.22785 -0.00000 0.00080 -0.00019 0.00061 1.22846 D117 -1.27572 -0.00000 -0.00092 -0.00022 -0.00115 -1.27686 D118 -0.74249 -0.00001 -0.00034 -0.00029 -0.00063 -0.74312 D119 -0.02800 -0.00001 -0.00027 -0.00034 -0.00061 -0.02861 D120 -2.76549 0.00000 0.00000 -0.00008 -0.00007 -2.76556 D121 2.74869 0.00001 0.00004 -0.00002 0.00002 2.74872 D122 1.30313 -0.00000 -0.00026 -0.00018 -0.00045 1.30268 D123 -1.19108 -0.00000 -0.00099 -0.00011 -0.00110 -1.19219 D124 -0.66862 -0.00001 -0.00067 -0.00022 -0.00088 -0.66950 D125 0.04239 -0.00001 -0.00060 -0.00027 -0.00086 0.04153 D126 0.75968 -0.00001 -0.00055 -0.00024 -0.00079 0.75889 D127 -2.73934 0.00001 -0.00001 0.00005 0.00004 -2.73930 D128 2.78840 0.00001 -0.00006 0.00004 -0.00002 2.78838 D129 -0.94666 -0.00000 0.00001 -0.00116 -0.00115 -0.94781 D130 1.12542 0.00000 0.00027 -0.00120 -0.00093 1.12450 D131 -3.06465 -0.00000 0.00005 -0.00114 -0.00109 -3.06574 D132 2.21633 0.00000 -0.00003 -0.00128 -0.00131 2.21502 D133 -1.99477 0.00001 0.00023 -0.00132 -0.00109 -1.99586 D134 0.09834 -0.00000 0.00001 -0.00126 -0.00125 0.09709 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005267 0.001800 NO RMS Displacement 0.001011 0.001200 YES Predicted change in Energy=-2.025637D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101691 -0.069673 0.034547 2 6 0 -0.089551 -0.013847 1.548915 3 6 0 1.224262 -0.027606 2.230675 4 6 0 2.531234 -0.034349 1.637290 5 6 0 3.487451 -0.019220 2.684735 6 6 0 2.788721 0.000878 3.925821 7 6 0 1.399004 -0.000447 3.651285 8 1 0 0.593658 0.027694 4.366815 9 1 0 3.243774 0.043708 4.902725 10 1 0 4.559625 0.005060 2.566101 11 1 0 2.752501 -0.045106 0.581946 12 8 0 -1.125546 0.018456 2.186733 13 1 0 -1.125849 0.027373 -0.319880 14 1 0 0.515356 0.723063 -0.395176 15 1 0 0.309638 -1.023855 -0.307353 16 6 0 3.450353 3.375473 2.668482 17 6 0 2.474328 3.377846 1.616166 18 6 0 1.187587 3.367761 2.212868 19 6 0 1.352434 3.355053 3.627600 20 6 0 2.740391 3.355996 3.911339 21 1 0 3.206660 3.332311 4.882628 22 1 0 0.555161 3.317501 4.352989 23 1 0 0.244449 3.341976 1.689377 24 1 0 2.678223 3.382405 0.557309 25 6 0 4.925516 3.359228 2.547238 26 8 0 5.634907 3.332251 3.535713 27 6 0 5.521563 3.405666 1.154664 28 1 0 5.118785 2.608189 0.525713 29 1 0 5.273629 4.356442 0.673964 30 1 0 6.603190 3.309617 1.223725 31 26 0 2.269077 1.675047 2.788170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515445 0.000000 3 C 2.565716 1.480233 0.000000 4 C 3.082584 2.622355 1.435385 0.000000 5 C 4.461836 3.753007 2.308304 1.418351 0.000000 6 C 4.847831 3.732873 2.306916 2.303240 1.424403 7 C 3.916334 2.576031 1.431574 2.310687 2.301344 8 H 4.388797 2.899838 2.227961 3.347888 3.347481 9 H 5.907974 4.728891 3.350129 3.343184 2.232224 10 H 5.304923 4.759187 3.352346 2.231280 1.078990 11 H 2.906314 3.002210 2.248140 1.078344 2.227676 12 O 2.384942 1.217021 2.350669 3.698204 4.639953 13 H 1.088089 2.137290 3.468628 4.148323 5.505672 14 H 1.092629 2.165280 2.821550 2.961140 4.343982 15 H 1.093869 2.150628 2.875872 3.113880 4.478881 16 C 5.605681 5.027110 4.090000 3.678998 3.394935 17 C 4.585060 4.252244 3.679319 3.412735 3.702474 18 C 4.268872 3.675212 3.395612 3.702841 4.121126 19 C 5.172355 4.213044 3.661995 4.103530 4.102806 20 C 5.902725 4.994543 4.070877 4.087724 3.668071 21 H 6.783994 5.759811 4.717181 4.724704 4.017753 22 H 5.527508 4.401859 4.017667 4.744975 4.745009 23 H 3.807574 3.375326 3.550650 4.078194 4.775504 24 H 4.462963 4.492035 4.067227 3.586387 4.092902 25 C 6.583600 6.125780 5.026941 4.251701 3.674350 26 O 7.532583 6.921933 5.696100 4.956894 4.070392 27 C 6.704746 6.582788 5.604637 4.583524 4.267150 28 H 5.887747 5.920201 5.002162 3.861869 3.771725 29 H 6.992382 6.973425 6.167706 5.265717 5.136151 30 H 7.601918 7.479568 6.409670 5.285259 4.787853 31 Fe 4.030760 3.154558 2.073997 2.077327 2.089420 6 7 8 9 10 6 C 0.000000 7 C 1.416575 0.000000 8 H 2.239083 1.077662 0.000000 9 H 1.078541 2.229625 2.703806 0.000000 10 H 2.232702 3.341733 4.355682 2.681934 0.000000 11 H 3.344387 3.354816 4.357882 4.349526 2.684229 12 O 4.283248 2.918668 2.776420 5.144726 5.697829 13 H 5.774992 4.705934 4.992175 6.809514 6.376049 14 H 4.935661 4.204538 4.813130 5.997795 5.063674 15 H 5.011556 4.231418 4.799403 6.074024 5.232379 16 C 3.661495 4.070721 4.717273 4.016862 3.549739 17 C 4.103323 4.087896 4.725094 4.744470 4.077563 18 C 4.102894 3.668592 4.018493 4.744741 4.775267 19 C 3.660922 3.355907 3.491919 4.020960 4.757658 20 C 3.355497 3.623901 3.986667 3.493922 4.043272 21 H 3.491217 3.986364 4.244330 3.288874 4.274039 22 H 4.021349 3.494744 3.290062 4.271835 5.495540 23 H 4.757933 4.043991 4.274937 5.495464 5.524888 24 H 4.774286 4.759493 5.487425 5.509028 4.356762 25 C 4.212470 4.994259 5.759772 4.401052 3.374119 26 O 4.398978 5.391021 6.084819 4.289611 3.628579 27 C 5.171104 5.901712 6.783277 5.526214 3.805469 28 H 4.877295 5.514613 6.472232 5.408370 3.354419 29 H 5.976645 6.546727 7.367315 6.372002 4.798386 30 H 5.727063 6.628206 7.534222 5.957087 4.110745 31 Fe 2.089766 2.075879 2.830710 2.843000 2.843375 11 12 13 14 15 11 H 0.000000 12 O 4.197455 0.000000 13 H 3.982480 2.506629 0.000000 14 H 2.559232 3.139312 1.784156 0.000000 15 H 2.777838 3.060495 1.779287 1.761180 0.000000 16 C 4.067061 5.695655 6.409501 5.003546 6.170395 17 C 3.586584 4.956827 5.285378 3.864057 5.268850 18 C 4.093473 4.070517 4.788005 3.774680 5.138930 19 C 4.774650 4.398791 5.726949 4.879630 5.978806 20 C 4.759464 5.390632 6.628029 5.516266 6.548971 21 H 5.487173 6.084200 7.533880 6.473523 7.369181 22 H 5.509646 4.289655 5.957050 5.410892 6.373888 23 H 4.357643 3.629054 4.111134 3.358192 4.801214 24 H 3.428404 5.332900 5.147491 3.557712 5.076708 25 C 4.491531 6.921421 7.479348 5.920867 6.976133 26 O 5.332874 7.648837 8.455510 6.962007 7.880565 27 C 4.461337 7.531428 7.601002 5.887314 6.994449 28 H 3.555620 6.961133 6.809633 5.058982 6.083884 29 H 5.073280 7.877565 7.789858 6.081583 7.385918 30 H 5.147217 8.455322 8.537792 6.809759 7.793072 31 Fe 2.839022 3.824850 4.888796 3.757059 4.550355 16 17 18 19 20 16 C 0.000000 17 C 1.435270 0.000000 18 C 2.308192 1.418400 0.000000 19 C 2.306857 2.303266 1.424361 0.000000 20 C 1.431474 2.310647 2.301336 1.416664 0.000000 21 H 2.227935 3.347859 3.347467 2.239145 1.077669 22 H 3.350083 3.343209 2.232175 1.078537 2.229746 23 H 3.352251 2.231369 1.078988 2.232601 3.341712 24 H 2.247951 1.078319 2.227798 3.344421 3.354710 25 C 1.480226 2.622129 3.752864 3.732843 2.575956 26 O 2.350794 3.698107 4.640025 4.283519 2.918883 27 C 2.565632 3.082109 4.461455 4.847640 3.916202 28 H 2.822029 2.962197 4.344854 4.936083 4.204573 29 H 2.874846 3.111507 4.476768 5.010241 4.230696 30 H 3.468723 4.148031 5.505500 5.775043 4.706021 31 Fe 2.073930 2.077317 2.089468 2.089809 2.075870 21 22 23 24 25 21 H 0.000000 22 H 2.703920 0.000000 23 H 4.355645 2.681785 0.000000 24 H 4.357768 4.349573 2.684486 0.000000 25 C 2.899868 4.728898 4.759055 3.001779 0.000000 26 O 2.776790 5.145092 5.697902 4.197069 1.216983 27 C 4.388835 5.907808 5.304517 2.905505 1.515483 28 H 4.812824 5.998152 5.064751 2.560616 2.165173 29 H 4.799381 6.072772 5.229996 2.774615 2.150529 30 H 4.992444 6.809625 6.375849 3.981805 2.137460 31 Fe 2.830608 2.843206 2.843434 2.838875 3.154550 26 27 28 29 30 26 O 0.000000 27 C 2.384875 0.000000 28 H 3.138590 1.092601 0.000000 29 H 3.060898 1.093856 1.761347 0.000000 30 H 2.506666 1.088077 1.784006 1.779273 0.000000 31 Fe 3.825436 4.030142 3.756368 4.548305 4.889155 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.343351 -0.246681 1.902492 2 6 0 -3.060824 -0.113169 0.419613 3 6 0 -1.912303 0.724728 0.007402 4 6 0 -0.967565 1.408181 0.844476 5 6 0 -0.029529 2.060175 0.003814 6 6 0 -0.378367 1.786304 -1.349785 7 6 0 -1.531585 0.963645 -1.351780 8 1 0 -2.044238 0.562735 -2.210741 9 1 0 0.164696 2.121936 -2.219086 10 1 0 0.821258 2.638407 0.329434 11 1 0 -0.964785 1.423251 1.922711 12 8 0 -3.767429 -0.657831 -0.408150 13 1 0 -4.160366 -0.949967 2.050192 14 1 0 -2.458237 -0.588517 2.444304 15 1 0 -3.624275 0.725336 2.318200 16 6 0 1.912304 -0.724568 0.012158 17 6 0 0.967868 -1.402650 0.853730 18 6 0 0.030014 -2.060499 0.017354 19 6 0 0.378720 -1.795459 -1.337991 20 6 0 1.531774 -0.972446 -1.345366 21 1 0 2.044216 -0.576943 -2.206963 22 1 0 -0.164126 -2.137201 -2.205039 23 1 0 -0.820614 -2.636851 0.346694 24 1 0 0.965135 -1.410346 1.932018 25 6 0 3.060662 0.116161 0.419000 26 8 0 3.767908 0.654947 -0.411999 27 6 0 3.342212 0.260134 1.901124 28 1 0 2.457264 0.607776 2.439446 29 1 0 3.620957 -0.709362 2.324087 30 1 0 4.160363 0.962970 2.044518 31 26 0 -0.000048 -0.001280 -0.335616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8808119 0.3443265 0.3345066 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.1373077338 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001671 0.000032 0.000075 Ang= 0.19 deg. 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. SCF Done: E(RB3LYP) = -1956.30582129 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001774 -0.000008776 0.000001211 2 6 -0.000005919 0.000019433 0.000001450 3 6 -0.000013334 0.000011864 0.000004383 4 6 -0.000009818 0.000003356 0.000001342 5 6 -0.000016917 -0.000007487 -0.000017533 6 6 0.000011318 0.000006018 -0.000001413 7 6 0.000004831 -0.000002542 0.000009580 8 1 -0.000000997 0.000004046 0.000000578 9 1 0.000006913 -0.000006524 -0.000003449 10 1 -0.000001196 -0.000000033 0.000001108 11 1 -0.000006265 -0.000003785 -0.000000120 12 8 -0.000000694 -0.000004177 -0.000000586 13 1 -0.000000832 0.000002389 -0.000000342 14 1 -0.000000374 0.000000525 0.000002260 15 1 -0.000001253 0.000001217 -0.000001585 16 6 0.000108325 -0.000002129 0.000030340 17 6 -0.000070396 -0.000016631 0.000000980 18 6 0.000015116 -0.000002101 -0.000048666 19 6 0.000043498 0.000003600 0.000010373 20 6 -0.000102191 -0.000000216 0.000049015 21 1 0.000003222 0.000004138 -0.000005247 22 1 -0.000003081 -0.000004285 -0.000001902 23 1 0.000004428 0.000000846 -0.000007469 24 1 -0.000007542 0.000011954 -0.000014732 25 6 0.000047096 -0.000030808 -0.000070862 26 8 -0.000008661 -0.000002078 0.000063186 27 6 -0.000004124 0.000033980 0.000025623 28 1 -0.000022314 0.000003850 -0.000024398 29 1 0.000001471 -0.000013118 -0.000032852 30 1 0.000005918 -0.000002753 0.000023102 31 26 0.000025547 0.000000229 0.000006625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108325 RMS 0.000024483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060738 RMS 0.000010601 Search for a local minimum. Step number 26 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.04D-07 DEPred=-2.03D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.27D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00096 0.00302 0.00535 0.00863 0.01169 Eigenvalues --- 0.01979 0.02851 0.02997 0.03111 0.03143 Eigenvalues --- 0.03189 0.03255 0.03348 0.03427 0.03482 Eigenvalues --- 0.03549 0.03583 0.03593 0.03651 0.03767 Eigenvalues --- 0.03769 0.03788 0.03821 0.03885 0.03947 Eigenvalues --- 0.04024 0.04387 0.04611 0.04747 0.04873 Eigenvalues --- 0.05339 0.05605 0.05851 0.07215 0.07378 Eigenvalues --- 0.08036 0.08088 0.10027 0.11043 0.11174 Eigenvalues --- 0.11684 0.12602 0.13172 0.13874 0.14063 Eigenvalues --- 0.15232 0.15691 0.15970 0.16002 0.16013 Eigenvalues --- 0.16262 0.16383 0.17389 0.20924 0.22974 Eigenvalues --- 0.24871 0.25035 0.25354 0.28774 0.29109 Eigenvalues --- 0.30155 0.30373 0.30754 0.33985 0.34377 Eigenvalues --- 0.34399 0.34531 0.34624 0.34765 0.34787 Eigenvalues --- 0.34835 0.34906 0.35027 0.35457 0.35730 Eigenvalues --- 0.36133 0.36136 0.36140 0.36173 0.36186 Eigenvalues --- 0.36218 0.36287 0.36374 0.37613 0.46191 Eigenvalues --- 0.94157 0.96401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.15117991D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81367 -2.00000 1.14458 -0.95410 0.99586 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073942 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86378 -0.00000 -0.00000 0.00000 -0.00000 2.86377 R2 2.05619 -0.00000 -0.00000 0.00000 -0.00000 2.05619 R3 2.06477 -0.00000 -0.00000 -0.00000 -0.00000 2.06477 R4 2.06711 0.00000 0.00000 -0.00000 0.00000 2.06711 R5 2.79723 0.00000 -0.00001 0.00000 -0.00000 2.79723 R6 2.29984 -0.00000 0.00000 -0.00000 0.00000 2.29984 R7 2.71248 0.00000 -0.00001 0.00000 -0.00000 2.71248 R8 2.70528 0.00000 0.00002 -0.00001 0.00001 2.70529 R9 3.91929 0.00000 0.00001 0.00002 0.00003 3.91931 R10 2.68030 0.00000 -0.00002 -0.00000 -0.00002 2.68028 R11 2.03777 -0.00000 0.00000 -0.00000 -0.00000 2.03777 R12 3.92558 -0.00000 0.00005 -0.00002 0.00003 3.92561 R13 2.69173 -0.00000 -0.00001 -0.00000 -0.00001 2.69172 R14 2.03900 -0.00000 -0.00000 0.00000 -0.00000 2.03900 R15 3.94843 -0.00000 0.00003 -0.00001 0.00002 3.94845 R16 2.67694 0.00001 -0.00000 0.00001 0.00001 2.67694 R17 2.03815 0.00000 0.00000 -0.00000 0.00000 2.03815 R18 3.94908 -0.00000 0.00001 0.00001 0.00001 3.94910 R19 2.03649 0.00000 0.00000 0.00000 0.00000 2.03649 R20 3.92284 -0.00000 -0.00003 0.00002 -0.00001 3.92283 R21 2.71227 0.00005 0.00003 0.00008 0.00011 2.71238 R22 2.70509 0.00004 0.00006 0.00004 0.00010 2.70520 R23 2.79722 0.00001 0.00011 -0.00004 0.00007 2.79730 R24 3.91916 0.00002 0.00018 0.00003 0.00022 3.91938 R25 2.68039 -0.00003 -0.00001 -0.00005 -0.00005 2.68033 R26 2.03773 0.00001 0.00003 0.00000 0.00003 2.03776 R27 3.92556 0.00001 0.00012 -0.00003 0.00009 3.92565 R28 2.69165 0.00002 0.00002 0.00001 0.00004 2.69169 R29 2.03899 0.00000 0.00000 0.00000 0.00000 2.03899 R30 3.94852 0.00000 -0.00012 0.00008 -0.00004 3.94848 R31 2.67711 -0.00003 -0.00002 -0.00004 -0.00006 2.67704 R32 2.03814 0.00000 -0.00000 0.00000 0.00000 2.03814 R33 3.94917 -0.00001 -0.00016 0.00006 -0.00009 3.94907 R34 2.03650 -0.00000 -0.00001 0.00000 -0.00001 2.03649 R35 3.92283 0.00000 0.00001 -0.00001 -0.00000 3.92282 R36 2.29976 0.00005 0.00005 0.00001 0.00007 2.29983 R37 2.86385 0.00000 -0.00032 0.00015 -0.00017 2.86368 R38 2.06472 0.00002 0.00008 0.00001 0.00009 2.06481 R39 2.06709 0.00001 0.00004 -0.00003 0.00001 2.06710 R40 2.05617 0.00001 0.00000 0.00000 0.00001 2.05617 A1 1.90684 0.00000 0.00001 -0.00001 0.00001 1.90685 A2 1.94095 -0.00000 0.00000 -0.00001 -0.00001 1.94095 A3 1.91927 0.00000 -0.00002 0.00001 -0.00001 1.91926 A4 1.91637 0.00000 0.00001 -0.00000 0.00001 1.91638 A5 1.90702 -0.00000 0.00000 0.00000 0.00000 1.90703 A6 1.87297 -0.00000 -0.00001 0.00000 -0.00001 1.87296 A7 2.05671 -0.00000 -0.00002 0.00000 -0.00002 2.05669 A8 2.11515 0.00000 0.00000 -0.00000 0.00000 2.11515 A9 2.11112 0.00000 0.00001 0.00000 0.00001 2.11114 A10 2.23675 -0.00000 0.00000 -0.00002 -0.00002 2.23673 A11 2.17149 0.00001 0.00001 0.00001 0.00002 2.17151 A12 2.16917 0.00001 0.00013 -0.00010 0.00004 2.16921 A13 1.87463 -0.00000 -0.00001 0.00000 -0.00000 1.87462 A14 1.88443 -0.00000 0.00001 -0.00000 0.00000 1.88443 A15 2.20367 0.00000 -0.00002 0.00000 -0.00002 2.20365 A16 2.19508 -0.00000 0.00001 0.00000 0.00001 2.19509 A17 2.18500 0.00000 0.00008 -0.00002 0.00006 2.18506 A18 1.88903 0.00000 0.00001 0.00000 0.00001 1.88904 A19 2.20057 0.00000 0.00002 0.00000 0.00002 2.20059 A20 2.19312 -0.00001 -0.00003 -0.00001 -0.00003 2.19309 A21 2.17320 0.00000 0.00002 0.00000 0.00003 2.17323 A22 1.88848 -0.00000 -0.00000 -0.00000 -0.00001 1.88848 A23 2.19295 0.00000 -0.00002 0.00000 -0.00002 2.19293 A24 2.20123 -0.00000 0.00002 0.00000 0.00003 2.20125 A25 2.17267 0.00000 0.00005 -0.00003 0.00002 2.17270 A26 1.88818 0.00000 -0.00000 -0.00000 -0.00000 1.88818 A27 2.17506 -0.00000 -0.00002 0.00001 -0.00000 2.17506 A28 2.21985 0.00000 0.00002 -0.00001 0.00001 2.21986 A29 2.17513 0.00000 -0.00000 -0.00001 -0.00001 2.17512 A30 1.87479 -0.00003 -0.00003 -0.00005 -0.00007 1.87471 A31 2.23657 0.00001 0.00004 0.00000 0.00005 2.23662 A32 2.17152 0.00002 -0.00001 0.00003 0.00002 2.17153 A33 2.16925 0.00001 0.00022 -0.00047 -0.00025 2.16900 A34 1.88436 0.00001 0.00002 0.00002 0.00004 1.88440 A35 2.20356 0.00000 0.00009 -0.00003 0.00006 2.20362 A36 2.19526 -0.00001 -0.00011 0.00001 -0.00010 2.19515 A37 2.18482 0.00001 0.00011 -0.00002 0.00008 2.18490 A38 1.88906 0.00000 -0.00001 0.00000 -0.00001 1.88904 A39 2.20065 -0.00000 -0.00001 0.00000 -0.00001 2.20064 A40 2.19301 0.00000 0.00003 -0.00000 0.00003 2.19304 A41 2.17323 0.00000 -0.00002 0.00004 0.00002 2.17325 A42 1.88843 0.00001 0.00002 0.00001 0.00003 1.88846 A43 2.19294 0.00000 -0.00003 0.00000 -0.00003 2.19291 A44 2.20130 -0.00001 0.00001 -0.00001 -0.00000 2.20130 A45 2.17293 -0.00000 -0.00005 0.00004 -0.00001 2.17292 A46 1.88812 0.00001 -0.00000 0.00002 0.00002 1.88814 A47 2.17516 -0.00001 -0.00005 0.00001 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0.00000 -0.00001 0.00000 -0.00001 1.17123 A67 1.18000 0.00000 -0.00000 0.00000 -0.00000 1.18000 A68 2.17831 0.00001 0.00010 0.00013 0.00023 2.17854 A69 1.92782 -0.00000 0.00007 -0.00007 -0.00001 1.92781 A70 2.18880 -0.00001 -0.00004 -0.00022 -0.00026 2.18854 A71 2.79170 -0.00001 -0.00008 -0.00027 -0.00034 2.79136 A72 2.78600 0.00002 0.00009 0.00026 0.00035 2.78634 A73 1.17071 0.00000 -0.00000 -0.00000 -0.00000 1.17071 A74 1.90695 -0.00000 0.00002 -0.00006 -0.00004 1.90691 A75 2.18847 -0.00000 -0.00002 -0.00026 -0.00028 2.18819 A76 2.80868 -0.00001 -0.00007 -0.00034 -0.00041 2.80826 A77 2.75853 0.00001 0.00005 0.00032 0.00037 2.75890 A78 2.15437 0.00001 0.00005 0.00019 0.00024 2.15461 A79 2.14913 -0.00001 -0.00008 -0.00022 -0.00029 2.14884 A80 2.79128 -0.00000 -0.00010 -0.00031 -0.00041 2.79087 A81 2.75874 0.00001 0.00008 0.00035 0.00043 2.75917 A82 2.13463 0.00001 0.00001 0.00027 0.00028 2.13491 A83 1.87309 -0.00000 -0.00004 0.00003 -0.00001 1.87308 A84 2.75050 -0.00001 -0.00013 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-3.11488 -0.00000 0.00014 -0.00002 0.00011 -3.11477 D11 -0.00399 0.00000 0.00034 -0.00018 0.00016 -0.00384 D12 -1.53748 -0.00000 0.00027 -0.00013 0.00014 -1.53734 D13 3.12072 0.00000 0.00017 -0.00012 0.00005 3.12077 D14 -0.01706 0.00000 0.00009 -0.00012 -0.00003 -0.01708 D15 0.00567 0.00000 -0.00000 0.00002 0.00001 0.00569 D16 -3.13211 -0.00000 -0.00008 0.00002 -0.00006 -3.13217 D17 -3.12257 -0.00000 -0.00017 0.00012 -0.00005 -3.12262 D18 0.00564 -0.00000 -0.00015 0.00011 -0.00004 0.00560 D19 -0.00627 -0.00000 -0.00001 -0.00001 -0.00002 -0.00629 D20 3.12193 -0.00000 0.00002 -0.00002 -0.00000 3.12193 D21 -2.80347 0.00001 -0.00000 0.00002 0.00002 -2.80345 D22 2.72297 0.00001 0.00000 0.00002 0.00003 2.72299 D23 -1.34516 -0.00001 -0.00005 -0.00035 -0.00040 -1.34556 D24 -0.73875 0.00001 -0.00005 -0.00031 -0.00036 -0.73910 D25 -0.01311 -0.00001 -0.00008 -0.00035 -0.00043 -0.01354 D26 0.72028 -0.00000 -0.00003 -0.00032 -0.00035 0.71994 D27 1.32160 -0.00001 0.00002 -0.00025 -0.00023 1.32136 D28 -0.00294 -0.00000 0.00001 -0.00001 -0.00000 -0.00295 D29 -3.11312 -0.00000 -0.00002 -0.00002 -0.00004 -3.11316 D30 3.13486 0.00000 0.00009 -0.00002 0.00007 3.13493 D31 0.02468 0.00000 0.00006 -0.00002 0.00004 0.02472 D32 -2.75731 0.00001 -0.00001 -0.00000 -0.00001 -2.75733 D33 2.77126 0.00000 -0.00002 -0.00000 -0.00002 2.77124 D34 -0.74301 -0.00001 -0.00013 -0.00029 -0.00041 -0.74343 D35 0.00976 0.00000 -0.00013 -0.00033 -0.00046 0.00930 D36 0.74617 -0.00001 -0.00008 -0.00035 -0.00043 0.74575 D37 1.39042 -0.00000 0.00008 -0.00053 -0.00045 1.38997 D38 -1.39684 -0.00001 -0.00026 -0.00016 -0.00042 -1.39727 D39 -0.00096 -0.00000 -0.00002 0.00001 -0.00001 -0.00097 D40 -3.10941 -0.00000 -0.00008 0.00004 -0.00004 -3.10945 D41 3.10939 0.00000 0.00002 0.00001 0.00003 3.10942 D42 0.00093 -0.00000 -0.00005 0.00005 0.00000 0.00093 D43 2.76753 0.00001 0.00002 0.00001 0.00003 2.76756 D44 -2.74864 0.00001 0.00003 0.00000 0.00003 -2.74861 D45 -0.02107 -0.00001 -0.00011 -0.00027 -0.00038 -0.02146 D46 0.71590 0.00000 -0.00011 -0.00022 -0.00033 0.71557 D47 1.30898 0.00000 0.00000 -0.00033 -0.00033 1.30865 D48 -1.36268 -0.00000 -0.00016 -0.00004 -0.00020 -1.36288 D49 -0.76388 -0.00001 -0.00011 -0.00021 -0.00032 -0.76420 D50 0.00450 0.00000 0.00001 0.00000 0.00002 0.00452 D51 -3.12326 -0.00000 -0.00001 0.00001 0.00000 -3.12326 D52 3.11276 0.00000 0.00008 -0.00003 0.00005 3.11280 D53 -0.01500 0.00000 0.00005 -0.00002 0.00003 -0.01497 D54 -2.76550 0.00000 -0.00003 0.00000 -0.00003 -2.76554 D55 2.74873 0.00000 -0.00003 -0.00000 -0.00003 2.74870 D56 0.69506 -0.00000 -0.00016 -0.00018 -0.00034 0.69472 D57 1.22825 0.00000 -0.00025 0.00003 -0.00022 1.22803 D58 -1.27553 -0.00001 -0.00008 -0.00015 -0.00023 -1.27577 D59 -0.74256 -0.00000 -0.00013 -0.00021 -0.00033 -0.74290 D60 -0.02819 -0.00002 -0.00015 -0.00027 -0.00042 -0.02861 D61 -2.73927 0.00001 0.00002 -0.00001 0.00000 -2.73926 D62 2.78844 0.00000 0.00003 -0.00002 0.00001 2.78845 D63 1.30385 0.00000 -0.00010 -0.00002 -0.00012 1.30372 D64 -1.19233 0.00001 0.00014 -0.00036 -0.00022 -1.19255 D65 -0.66911 -0.00001 -0.00004 -0.00031 -0.00035 -0.66946 D66 0.04193 -0.00001 -0.00005 -0.00034 -0.00039 0.04154 D67 0.75951 -0.00001 -0.00004 -0.00027 -0.00031 0.75920 D68 0.00573 0.00000 -0.00003 0.00006 0.00003 0.00576 D69 -3.13188 -0.00000 -0.00009 0.00004 -0.00005 -3.13193 D70 3.12093 0.00000 0.00018 -0.00057 -0.00039 3.12054 D71 -0.01669 -0.00000 0.00012 -0.00059 -0.00047 -0.01716 D72 -0.00630 -0.00000 0.00000 -0.00006 -0.00005 -0.00636 D73 3.12174 0.00000 0.00008 -0.00008 -0.00000 3.12174 D74 -3.12273 -0.00000 -0.00020 0.00054 0.00035 -3.12238 D75 0.00531 -0.00000 -0.00012 0.00052 0.00040 0.00571 D76 -3.11581 0.00000 0.00045 0.00055 0.00101 -3.11480 D77 0.04698 0.00001 0.00046 0.00049 0.00095 0.04793 D78 -0.00475 0.00001 0.00070 -0.00018 0.00052 -0.00423 D79 -3.12515 0.00001 0.00070 -0.00024 0.00046 -3.12469 D80 -1.53838 0.00000 0.00064 0.00014 0.00078 -1.53760 D81 1.62440 0.00001 0.00064 0.00008 0.00072 1.62512 D82 -1.34370 0.00000 -0.00010 -0.00006 -0.00016 -1.34386 D83 -0.73823 -0.00001 -0.00008 -0.00026 -0.00034 -0.73857 D84 -0.01287 -0.00001 -0.00011 -0.00033 -0.00043 -0.01330 D85 0.72037 -0.00001 -0.00008 -0.00032 -0.00040 0.71997 D86 1.32078 -0.00001 -0.00003 -0.00041 -0.00045 1.32033 D87 -2.80336 0.00001 -0.00002 0.00003 0.00001 -2.80335 D88 2.72311 0.00000 -0.00005 0.00004 -0.00002 2.72309 D89 -0.00301 -0.00000 0.00004 -0.00004 -0.00000 -0.00301 D90 -3.11316 -0.00000 -0.00001 -0.00007 -0.00007 -3.11323 D91 3.13463 0.00000 0.00010 -0.00002 0.00008 3.13471 D92 0.02448 0.00000 0.00005 -0.00004 0.00001 0.02449 D93 -0.74273 -0.00000 0.00003 -0.00022 -0.00020 -0.74293 D94 0.01005 -0.00000 0.00004 -0.00030 -0.00026 0.00978 D95 0.74651 -0.00000 0.00007 -0.00028 -0.00021 0.74630 D96 1.39076 -0.00000 0.00019 -0.00044 -0.00025 1.39051 D97 -1.39657 -0.00000 -0.00012 -0.00009 -0.00021 -1.39678 D98 -2.75749 0.00001 0.00013 -0.00002 0.00011 -2.75738 D99 2.77104 0.00002 0.00012 -0.00001 0.00011 2.77115 D100 -0.00091 0.00000 -0.00004 0.00001 -0.00003 -0.00095 D101 -3.10968 0.00000 -0.00003 -0.00002 -0.00005 -3.10973 D102 3.10941 0.00000 0.00001 0.00003 0.00004 3.10945 D103 0.00064 0.00000 0.00002 0.00000 0.00002 0.00066 D104 -0.02087 -0.00001 -0.00014 -0.00025 -0.00039 -0.02126 D105 0.71641 -0.00001 -0.00014 -0.00017 -0.00031 0.71610 D106 1.31077 -0.00001 -0.00015 -0.00005 -0.00020 1.31057 D107 -1.36369 -0.00000 -0.00013 -0.00023 -0.00036 -1.36405 D108 -0.76392 -0.00000 -0.00014 -0.00020 -0.00035 -0.76426 D109 2.76762 0.00001 -0.00001 0.00001 0.00000 2.76762 D110 -2.74858 0.00001 -0.00002 0.00002 0.00001 -2.74857 D111 0.00449 -0.00000 0.00002 0.00003 0.00006 0.00455 D112 -3.12311 -0.00000 -0.00005 0.00006 0.00000 -3.12310 D113 3.11306 -0.00000 0.00001 0.00006 0.00007 3.11313 D114 -0.01454 -0.00000 -0.00007 0.00008 0.00002 -0.01452 D115 0.69476 -0.00000 -0.00016 -0.00022 -0.00039 0.69438 D116 1.22846 -0.00000 -0.00027 0.00009 -0.00018 1.22829 D117 -1.27686 -0.00000 -0.00000 -0.00037 -0.00037 -1.27723 D118 -0.74312 -0.00001 -0.00013 -0.00029 -0.00042 -0.74354 D119 -0.02861 -0.00001 -0.00016 -0.00031 -0.00047 -0.02908 D120 -2.76556 0.00001 -0.00004 0.00001 -0.00003 -2.76559 D121 2.74872 -0.00001 -0.00002 -0.00001 -0.00003 2.74869 D122 1.30268 0.00000 -0.00009 -0.00024 -0.00033 1.30235 D123 -1.19219 0.00000 0.00016 -0.00035 -0.00019 -1.19237 D124 -0.66950 -0.00000 0.00001 -0.00038 -0.00037 -0.66987 D125 0.04153 -0.00001 -0.00004 -0.00041 -0.00046 0.04107 D126 0.75889 -0.00000 -0.00004 -0.00036 -0.00040 0.75849 D127 -2.73930 -0.00000 0.00005 -0.00005 -0.00001 -2.73931 D128 2.78838 0.00001 0.00005 -0.00003 0.00002 2.78839 D129 -0.94781 0.00000 -0.00142 -0.00098 -0.00241 -0.95022 D130 1.12450 -0.00001 -0.00154 -0.00102 -0.00256 1.12193 D131 -3.06574 0.00000 -0.00136 -0.00086 -0.00222 -3.06796 D132 2.21502 0.00001 -0.00141 -0.00105 -0.00246 2.21256 D133 -1.99586 0.00000 -0.00153 -0.00108 -0.00261 -1.99848 D134 0.09709 0.00001 -0.00135 -0.00092 -0.00227 0.09482 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004820 0.001800 NO RMS Displacement 0.000739 0.001200 YES Predicted change in Energy=-9.909506D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102637 -0.070229 0.035039 2 6 0 -0.089971 -0.013823 1.549380 3 6 0 1.224082 -0.027528 2.230672 4 6 0 2.530833 -0.034240 1.636801 5 6 0 3.487435 -0.019128 2.683882 6 6 0 2.789182 0.000933 3.925231 7 6 0 1.399359 -0.000386 3.651220 8 1 0 0.594278 0.027734 4.367049 9 1 0 3.244629 0.043710 4.901955 10 1 0 4.559567 0.005133 2.564873 11 1 0 2.751691 -0.045034 0.581374 12 8 0 -1.125746 0.018578 2.187552 13 1 0 -1.126916 0.026679 -0.319075 14 1 0 0.514267 0.722340 -0.395193 15 1 0 0.308581 -1.024541 -0.306633 16 6 0 3.450510 3.375628 2.668539 17 6 0 2.474724 3.378015 1.615920 18 6 0 1.187827 3.367868 2.212217 19 6 0 1.352266 3.355108 3.627017 20 6 0 2.740100 3.356033 3.911200 21 1 0 3.206071 3.332308 4.882624 22 1 0 0.554761 3.317544 4.352151 23 1 0 0.244852 3.342140 1.688428 24 1 0 2.678837 3.382696 0.557089 25 6 0 4.925745 3.358981 2.547756 26 8 0 5.634558 3.330992 3.536661 27 6 0 5.522381 3.406221 1.155558 28 1 0 5.121336 2.607778 0.526644 29 1 0 5.273026 4.356222 0.674047 30 1 0 6.604129 3.312016 1.225312 31 26 0 2.269084 1.675138 2.787828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515444 0.000000 3 C 2.565698 1.480230 0.000000 4 C 3.082548 2.622341 1.435384 0.000000 5 C 4.461792 3.752992 2.308297 1.418341 0.000000 6 C 4.847811 3.732882 2.306920 2.303235 1.424398 7 C 3.916329 2.576046 1.431578 2.310685 2.301338 8 H 4.388804 2.899859 2.227962 3.347886 3.347477 9 H 5.907964 4.728914 3.350140 3.343174 2.232208 10 H 5.304892 4.759179 3.352344 2.231283 1.078990 11 H 2.906252 3.002174 2.248128 1.078342 2.227674 12 O 2.384942 1.217022 2.350676 3.698200 4.639957 13 H 1.088089 2.137293 3.468622 4.148288 5.505641 14 H 1.092628 2.165272 2.821578 2.961073 4.343984 15 H 1.093870 2.150623 2.875777 3.113846 4.478743 16 C 5.606612 5.027514 4.090254 3.679333 3.394992 17 C 4.586105 4.252840 3.679640 3.412781 3.702257 18 C 4.269182 3.675317 3.395640 3.702582 4.120971 19 C 5.172231 4.212638 3.661753 4.103372 4.102915 20 C 5.902969 4.994339 4.070746 4.087865 3.668315 21 H 6.784090 5.759427 4.716951 4.724930 4.018179 22 H 5.526901 4.401047 4.017234 4.744728 4.745216 23 H 3.807716 3.375489 3.550715 4.077783 4.775289 24 H 4.464507 4.493026 4.067778 3.586522 4.092614 25 C 6.584668 6.126171 5.027056 4.251987 3.674083 26 O 7.532931 6.921510 5.695398 4.956547 4.069481 27 C 6.706869 6.584094 5.605522 4.584509 4.267294 28 H 5.890950 5.922542 5.003712 3.863084 3.771464 29 H 6.992821 6.973180 6.167195 5.265233 5.135315 30 H 7.605067 7.481791 6.411568 5.287579 4.789335 31 Fe 4.031031 3.154597 2.074011 2.077342 2.089430 6 7 8 9 10 6 C 0.000000 7 C 1.416578 0.000000 8 H 2.239090 1.077663 0.000000 9 H 1.078542 2.229643 2.703838 0.000000 10 H 2.232679 3.341720 4.355670 2.681884 0.000000 11 H 3.344384 3.354810 4.357874 4.349516 2.684251 12 O 4.283281 2.918705 2.776468 5.144784 5.697835 13 H 5.775000 4.705958 4.992221 6.809542 6.376026 14 H 4.935760 4.204661 4.813297 5.997932 5.063677 15 H 5.011352 4.231228 4.799189 6.073791 5.232270 16 C 3.661311 4.070670 4.717138 4.016492 3.549787 17 C 4.103229 4.088087 4.725375 4.744299 4.077182 18 C 4.103048 3.668871 4.018967 4.745013 4.775037 19 C 3.661167 3.355911 3.491935 4.021425 4.757862 20 C 3.355488 3.623635 3.986217 3.493942 4.043710 21 H 3.491197 3.985902 4.243523 3.288881 4.274812 22 H 4.021791 3.494755 3.290081 4.272665 5.495898 23 H 4.758210 4.044492 4.275791 5.495913 5.524539 24 H 4.774189 4.759828 5.487892 5.508794 4.356176 25 C 4.211749 4.993835 5.759222 4.399935 3.373822 26 O 4.397322 5.389631 6.083213 4.287425 3.627853 27 C 5.170827 5.901916 6.783366 5.525407 3.805335 28 H 4.876985 5.515307 6.472989 5.407386 3.353166 29 H 5.975636 6.545907 7.366462 6.370821 4.797522 30 H 5.727710 6.629229 7.534941 5.956993 4.112193 31 Fe 2.089772 2.075873 2.830698 2.843022 2.843402 11 12 13 14 15 11 H 0.000000 12 O 4.197424 0.000000 13 H 3.982404 2.506640 0.000000 14 H 2.559025 3.139346 1.784158 0.000000 15 H 2.777908 3.060449 1.779289 1.761176 0.000000 16 C 4.067620 5.695898 6.410470 5.004789 6.171293 17 C 3.586678 4.957415 5.286536 3.865304 5.269808 18 C 4.093070 4.070746 4.788426 3.775062 5.139157 19 C 4.774442 4.398299 5.726816 4.879742 5.978645 20 C 4.759741 5.390207 6.628246 5.516855 6.549185 21 H 5.487591 6.083491 7.533899 6.474032 7.369258 22 H 5.509282 4.288679 5.956357 5.410545 6.373270 23 H 4.356920 3.629563 4.111459 3.358186 4.801274 24 H 3.428590 5.333906 5.149201 3.559452 5.078175 25 C 4.492270 6.921603 7.480486 5.922328 6.977177 26 O 5.333122 7.648130 8.455928 6.962895 7.880837 27 C 4.462911 7.532512 7.603223 5.889758 6.996668 28 H 3.557475 6.963376 6.813073 5.062583 6.086929 29 H 5.073142 7.877191 7.790410 6.082283 7.386478 30 H 5.150313 8.457163 8.540939 6.813140 7.796570 31 Fe 2.839074 3.824839 4.889078 3.757503 4.550552 16 17 18 19 20 16 C 0.000000 17 C 1.435330 0.000000 18 C 2.308251 1.418371 0.000000 19 C 2.306887 2.303247 1.424381 0.000000 20 C 1.431528 2.310675 2.301355 1.416631 0.000000 21 H 2.227958 3.347882 3.347483 2.239121 1.077662 22 H 3.350117 3.343184 2.232179 1.078539 2.229714 23 H 3.352309 2.231338 1.078990 2.232635 3.341731 24 H 2.248055 1.078335 2.227729 3.344400 3.354777 25 C 1.480265 2.622248 3.752958 3.732904 2.576050 26 O 2.350679 3.698108 4.639927 4.283313 2.918697 27 C 2.565678 3.082360 4.461654 4.847740 3.916271 28 H 2.822936 2.963839 4.346422 4.937276 4.205400 29 H 2.874218 3.110387 4.475674 5.009453 4.230279 30 H 3.468756 4.148364 5.505763 5.775129 4.706024 31 Fe 2.074045 2.077366 2.089445 2.089759 2.075868 21 22 23 24 25 21 H 0.000000 22 H 2.703898 0.000000 23 H 4.355663 2.681803 0.000000 24 H 4.357840 4.349534 2.684372 0.000000 25 C 2.899931 4.728960 4.759147 3.001985 0.000000 26 O 2.776539 5.144856 5.697808 4.197238 1.217017 27 C 4.388825 5.907904 5.304750 2.905936 1.515395 28 H 4.813288 5.999323 5.066470 2.562660 2.165053 29 H 4.799253 6.072012 5.228754 2.773310 2.150786 30 H 4.992309 6.809700 6.376189 3.982391 2.137297 31 Fe 2.830605 2.843151 2.843429 2.838988 3.154490 26 27 28 29 30 26 O 0.000000 27 C 2.384931 0.000000 28 H 3.137934 1.092648 0.000000 29 H 3.062084 1.093862 1.761191 0.000000 30 H 2.506544 1.088080 1.784030 1.779353 0.000000 31 Fe 3.824790 4.030496 3.757408 4.547522 4.890137 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.344360 -0.245716 1.901880 2 6 0 -3.061059 -0.112936 0.419086 3 6 0 -1.912306 0.724745 0.007088 4 6 0 -0.967745 1.408201 0.844356 5 6 0 -0.029403 2.059996 0.003899 6 6 0 -0.377857 1.786008 -1.349770 7 6 0 -1.531152 0.963451 -1.352013 8 1 0 -2.043590 0.562484 -2.211076 9 1 0 0.165499 2.121525 -2.218933 10 1 0 0.821333 2.638214 0.329677 11 1 0 -0.965332 1.423443 1.922588 12 8 0 -3.767422 -0.657741 -0.408791 13 1 0 -4.161569 -0.948793 2.049497 14 1 0 -2.459575 -0.587445 2.444292 15 1 0 -3.625322 0.726545 2.316994 16 6 0 1.912486 -0.724777 0.012392 17 6 0 0.968130 -1.402378 0.854544 18 6 0 0.029995 -2.060520 0.018765 19 6 0 0.378389 -1.796180 -1.336819 20 6 0 1.531482 -0.973286 -1.344941 21 1 0 2.043728 -0.578261 -2.206866 22 1 0 -0.164718 -2.138333 -2.203544 23 1 0 -0.820574 -2.636662 0.348629 24 1 0 0.965639 -1.409660 1.932852 25 6 0 3.060818 0.116409 0.418502 26 8 0 3.767138 0.655373 -0.413219 27 6 0 3.343369 0.260612 1.900323 28 1 0 2.459277 0.610309 2.438816 29 1 0 3.620306 -0.709031 2.324152 30 1 0 4.162865 0.962069 2.042814 31 26 0 -0.000016 -0.001509 -0.335291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8809447 0.3443196 0.3344695 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.1275833942 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.35D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000174 -0.000001 0.000022 Ang= 0.02 deg. 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. SCF Done: E(RB3LYP) = -1956.30582143 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001632 0.000002722 0.000000736 2 6 -0.000007216 -0.000015478 0.000004332 3 6 -0.000012632 0.000023017 0.000006791 4 6 -0.000012667 -0.000001229 -0.000001497 5 6 -0.000012353 -0.000008811 -0.000015214 6 6 0.000006582 0.000006715 0.000000717 7 6 0.000002963 -0.000001368 0.000008820 8 1 -0.000000499 0.000003655 0.000000805 9 1 0.000004730 -0.000004573 -0.000003414 10 1 -0.000001127 0.000001393 -0.000000721 11 1 -0.000004684 -0.000000400 -0.000000860 12 8 -0.000000022 0.000007488 -0.000000779 13 1 -0.000000974 0.000003283 -0.000000724 14 1 -0.000000408 0.000001726 -0.000001095 15 1 -0.000001629 0.000001511 0.000000701 16 6 0.000055754 -0.000037564 -0.000001607 17 6 -0.000032726 -0.000008493 0.000004499 18 6 0.000010807 0.000003294 -0.000028935 19 6 0.000013519 0.000006317 0.000005568 20 6 -0.000061451 0.000002340 0.000018992 21 1 0.000003442 0.000001391 -0.000001109 22 1 -0.000001827 -0.000003589 -0.000001328 23 1 0.000004492 0.000000547 -0.000004606 24 1 0.000000988 0.000005728 -0.000004257 25 6 -0.000011600 -0.000004458 0.000031437 26 8 0.000006311 0.000001361 0.000002530 27 6 0.000013403 0.000020703 -0.000025611 28 1 -0.000011724 0.000003197 -0.000000927 29 1 0.000002880 -0.000008317 -0.000000564 30 1 0.000004414 -0.000008055 0.000009107 31 26 0.000044886 0.000005950 -0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061451 RMS 0.000013954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023827 RMS 0.000005472 Search for a local minimum. Step number 27 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.44D-07 DEPred=-9.91D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 7.01D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00095 0.00291 0.00526 0.00771 0.01024 Eigenvalues --- 0.02154 0.02751 0.02996 0.03016 0.03139 Eigenvalues --- 0.03194 0.03246 0.03370 0.03384 0.03481 Eigenvalues --- 0.03564 0.03592 0.03599 0.03640 0.03749 Eigenvalues --- 0.03769 0.03775 0.03821 0.03885 0.03911 Eigenvalues --- 0.04044 0.04230 0.04608 0.04777 0.04850 Eigenvalues --- 0.05332 0.05595 0.05863 0.07214 0.07380 Eigenvalues --- 0.08007 0.08095 0.08573 0.10927 0.11187 Eigenvalues --- 0.11733 0.12464 0.13144 0.13925 0.13998 Eigenvalues --- 0.15616 0.15927 0.15970 0.16003 0.16014 Eigenvalues --- 0.16094 0.16309 0.17188 0.20911 0.22914 Eigenvalues --- 0.24995 0.25065 0.27734 0.28807 0.29410 Eigenvalues --- 0.30150 0.30727 0.30881 0.33414 0.34153 Eigenvalues --- 0.34379 0.34533 0.34557 0.34644 0.34790 Eigenvalues --- 0.34812 0.34906 0.35027 0.35166 0.35531 Eigenvalues --- 0.36133 0.36137 0.36140 0.36173 0.36181 Eigenvalues --- 0.36213 0.36224 0.36288 0.38479 0.46656 Eigenvalues --- 0.94182 0.96407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.57532705D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67012 -0.37610 -0.29402 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00078087 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86377 -0.00000 0.00000 -0.00000 -0.00000 2.86377 R2 2.05619 -0.00000 -0.00000 0.00000 -0.00000 2.05619 R3 2.06477 0.00000 -0.00000 0.00000 -0.00000 2.06477 R4 2.06711 0.00000 -0.00000 0.00000 0.00000 2.06711 R5 2.79723 0.00000 -0.00001 0.00001 -0.00000 2.79723 R6 2.29984 -0.00000 0.00000 -0.00000 0.00000 2.29984 R7 2.71248 0.00000 -0.00000 0.00001 0.00000 2.71248 R8 2.70529 -0.00000 0.00001 -0.00000 0.00001 2.70530 R9 3.91931 0.00000 0.00003 -0.00001 0.00002 3.91933 R10 2.68028 0.00000 -0.00001 -0.00000 -0.00002 2.68026 R11 2.03777 -0.00000 -0.00000 0.00000 -0.00000 2.03777 R12 3.92561 -0.00000 0.00001 0.00000 0.00001 3.92562 R13 2.69172 0.00000 -0.00000 0.00000 -0.00000 2.69172 R14 2.03900 0.00000 -0.00000 0.00000 0.00000 2.03900 R15 3.94845 -0.00000 0.00002 -0.00002 0.00001 3.94846 R16 2.67694 0.00000 -0.00000 0.00001 0.00000 2.67694 R17 2.03815 -0.00000 0.00000 -0.00000 0.00000 2.03815 R18 3.94910 -0.00000 0.00004 -0.00003 0.00001 3.94911 R19 2.03649 0.00000 -0.00000 0.00000 0.00000 2.03649 R20 3.92283 -0.00000 0.00002 -0.00001 0.00001 3.92284 R21 2.71238 0.00002 0.00001 0.00006 0.00007 2.71245 R22 2.70520 0.00002 0.00002 0.00004 0.00005 2.70525 R23 2.79730 -0.00001 0.00002 -0.00002 -0.00000 2.79729 R24 3.91938 0.00000 0.00026 -0.00009 0.00016 3.91954 R25 2.68033 -0.00002 0.00001 -0.00004 -0.00004 2.68030 R26 2.03776 0.00000 0.00001 0.00001 0.00002 2.03778 R27 3.92565 -0.00000 0.00006 -0.00003 0.00003 3.92568 R28 2.69169 0.00001 0.00001 0.00002 0.00003 2.69172 R29 2.03899 -0.00000 0.00000 -0.00000 0.00000 2.03900 R30 3.94848 0.00000 -0.00008 0.00005 -0.00003 3.94845 R31 2.67704 -0.00002 0.00000 -0.00005 -0.00004 2.67700 R32 2.03814 0.00000 -0.00000 0.00000 0.00000 2.03814 R33 3.94907 -0.00000 -0.00009 0.00004 -0.00005 3.94903 R34 2.03649 -0.00000 -0.00001 0.00000 -0.00001 2.03648 R35 3.92282 -0.00000 0.00005 -0.00004 0.00001 3.92283 R36 2.29983 0.00000 0.00004 -0.00001 0.00003 2.29986 R37 2.86368 0.00002 -0.00022 0.00011 -0.00011 2.86358 R38 2.06481 0.00000 0.00006 -0.00000 0.00005 2.06486 R39 2.06710 -0.00001 0.00002 -0.00003 -0.00000 2.06710 R40 2.05617 0.00000 0.00000 0.00001 0.00001 2.05618 A1 1.90685 0.00000 -0.00000 0.00001 0.00001 1.90685 A2 1.94095 0.00000 -0.00001 0.00001 -0.00000 1.94094 A3 1.91926 -0.00000 0.00001 -0.00001 -0.00001 1.91925 A4 1.91638 -0.00000 0.00000 -0.00000 0.00000 1.91638 A5 1.90703 0.00000 0.00000 0.00000 0.00001 1.90703 A6 1.87296 0.00000 -0.00000 -0.00000 -0.00000 1.87296 A7 2.05669 -0.00000 -0.00001 -0.00000 -0.00001 2.05668 A8 2.11515 0.00000 -0.00000 0.00001 0.00000 2.11515 A9 2.11114 0.00000 0.00001 0.00000 0.00001 2.11115 A10 2.23673 -0.00000 -0.00002 0.00001 -0.00001 2.23673 A11 2.17151 0.00000 0.00002 -0.00001 0.00001 2.17152 A12 2.16921 0.00000 -0.00006 0.00008 0.00002 2.16923 A13 1.87462 0.00000 -0.00000 0.00000 -0.00000 1.87462 A14 1.88443 -0.00000 0.00000 -0.00000 -0.00000 1.88443 A15 2.20365 0.00000 -0.00002 0.00000 -0.00002 2.20363 A16 2.19509 -0.00000 0.00002 0.00000 0.00002 2.19511 A17 2.18506 0.00000 0.00005 -0.00001 0.00005 2.18510 A18 1.88904 0.00000 0.00000 0.00001 0.00001 1.88905 A19 2.20059 0.00000 0.00002 0.00001 0.00003 2.20062 A20 2.19309 -0.00001 -0.00002 -0.00001 -0.00004 2.19305 A21 2.17323 -0.00000 0.00004 -0.00003 0.00001 2.17324 A22 1.88848 -0.00000 0.00000 -0.00001 -0.00000 1.88847 A23 2.19293 0.00000 -0.00001 -0.00001 -0.00002 2.19292 A24 2.20125 -0.00000 0.00001 0.00002 0.00002 2.20127 A25 2.17270 0.00000 0.00001 0.00002 0.00003 2.17273 A26 1.88818 0.00000 -0.00000 0.00000 -0.00000 1.88818 A27 2.17506 -0.00000 0.00000 -0.00001 -0.00001 2.17505 A28 2.21986 0.00000 0.00000 0.00001 0.00001 2.21987 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0.00007 2.77123 D100 -0.00095 0.00000 -0.00002 0.00000 -0.00002 -0.00096 D101 -3.10973 0.00000 -0.00008 0.00006 -0.00003 -3.10976 D102 3.10945 -0.00000 0.00009 -0.00003 0.00006 3.10950 D103 0.00066 0.00000 0.00003 0.00002 0.00005 0.00071 D104 -0.02126 -0.00001 -0.00033 -0.00012 -0.00045 -0.02171 D105 0.71610 -0.00001 -0.00022 -0.00011 -0.00033 0.71577 D106 1.31057 -0.00001 -0.00005 -0.00012 -0.00017 1.31040 D107 -1.36405 -0.00000 -0.00030 -0.00009 -0.00039 -1.36444 D108 -0.76426 -0.00000 -0.00028 -0.00010 -0.00038 -0.76464 D109 2.76762 0.00001 0.00003 -0.00001 0.00002 2.76764 D110 -2.74857 0.00001 0.00001 0.00001 0.00002 -2.74856 D111 0.00455 -0.00000 0.00007 -0.00001 0.00006 0.00460 D112 -3.12310 -0.00000 0.00005 -0.00003 0.00001 -3.12309 D113 3.11313 -0.00000 0.00014 -0.00007 0.00007 3.11320 D114 -0.01452 -0.00000 0.00011 -0.00009 0.00002 -0.01450 D115 0.69438 -0.00001 -0.00036 -0.00008 -0.00044 0.69393 D116 1.22829 -0.00000 0.00006 -0.00007 -0.00001 1.22828 D117 -1.27723 -0.00000 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Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003971 0.001800 NO RMS Displacement 0.000781 0.001200 YES Predicted change in Energy=-7.578581D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103680 -0.070572 0.035673 2 6 0 -0.090324 -0.013956 1.549999 3 6 0 1.224048 -0.027513 2.230677 4 6 0 2.530518 -0.034023 1.636185 5 6 0 3.487608 -0.018860 2.682807 6 6 0 2.789952 0.001038 3.924493 7 6 0 1.399998 -0.000434 3.651146 8 1 0 0.595251 0.027540 4.367356 9 1 0 3.245883 0.043779 4.900993 10 1 0 4.559684 0.005526 2.563321 11 1 0 2.750856 -0.044774 0.580649 12 8 0 -1.125807 0.018521 2.188641 13 1 0 -1.128125 0.026223 -0.317991 14 1 0 0.512981 0.721974 -0.394950 15 1 0 0.307447 -1.024905 -0.306049 16 6 0 3.450538 3.375884 2.668650 17 6 0 2.475158 3.378153 1.615607 18 6 0 1.188026 3.367916 2.211346 19 6 0 1.351874 3.355173 3.626231 20 6 0 2.739560 3.356178 3.911018 21 1 0 3.205126 3.332476 4.882633 22 1 0 0.554048 3.317578 4.351013 23 1 0 0.245273 3.342182 1.687157 24 1 0 2.679658 3.382925 0.556840 25 6 0 4.925818 3.358821 2.548488 26 8 0 5.634070 3.330268 3.537799 27 6 0 5.523111 3.406332 1.156641 28 1 0 5.123437 2.607039 0.527886 29 1 0 5.272814 4.355672 0.674316 30 1 0 6.604934 3.313473 1.227102 31 26 0 2.269105 1.675258 2.787443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515443 0.000000 3 C 2.565689 1.480229 0.000000 4 C 3.082527 2.622335 1.435384 0.000000 5 C 4.461764 3.752981 2.308289 1.418333 0.000000 6 C 4.847799 3.732885 2.306921 2.303234 1.424396 7 C 3.916327 2.576055 1.431581 2.310687 2.301333 8 H 4.388806 2.899868 2.227962 3.347887 3.347475 9 H 5.907960 4.728929 3.350147 3.343168 2.232197 10 H 5.304880 4.759178 3.352344 2.231291 1.078990 11 H 2.906206 3.002147 2.248117 1.078341 2.227676 12 O 2.384943 1.217022 2.350681 3.698199 4.639956 13 H 1.088088 2.137296 3.468618 4.148265 5.505616 14 H 1.092627 2.165271 2.821572 2.960996 4.343941 15 H 1.093870 2.150618 2.875748 3.113866 4.478706 16 C 5.607414 5.027931 4.090500 3.679658 3.394976 17 C 4.586971 4.253517 3.679966 3.412687 3.701846 18 C 4.269105 3.675406 3.395676 3.702200 4.120753 19 C 5.171699 4.212090 3.661486 4.103186 4.103109 20 C 5.902960 4.994042 4.070589 4.088035 3.668646 21 H 6.783948 5.758909 4.716679 4.725234 4.018766 22 H 5.525788 4.400001 4.016760 4.744465 4.745577 23 H 3.807369 3.375663 3.550812 4.077218 4.775004 24 H 4.466007 4.494214 4.068368 3.586469 4.092024 25 C 6.585653 6.126523 5.027063 4.252193 3.673584 26 O 7.533417 6.921261 5.694871 4.956473 4.068780 27 C 6.708666 6.585116 5.605960 4.584934 4.266661 28 H 5.893609 5.924325 5.004558 3.863518 3.770274 29 H 6.993296 6.973071 6.166610 5.264485 5.133958 30 H 7.607678 7.483483 6.412744 5.289040 4.789702 31 Fe 4.031162 3.154617 2.074021 2.077348 2.089434 6 7 8 9 10 6 C 0.000000 7 C 1.416578 0.000000 8 H 2.239095 1.077663 0.000000 9 H 1.078542 2.229656 2.703864 0.000000 10 H 2.232658 3.341709 4.355658 2.681837 0.000000 11 H 3.344386 3.354808 4.357868 4.349513 2.684283 12 O 4.283300 2.918727 2.776495 5.144819 5.697838 13 H 5.775001 4.705971 4.992245 6.809556 6.376014 14 H 4.935781 4.204708 4.813374 5.997976 5.063642 15 H 5.011275 4.231147 4.799083 6.073696 5.232264 16 C 3.661024 4.070570 4.716956 4.015988 3.549734 17 C 4.103042 4.088306 4.725758 4.744031 4.076521 18 C 4.103280 3.669297 4.019686 4.745405 4.774687 19 C 3.661591 3.356045 3.492118 4.022141 4.758147 20 C 3.355545 3.623370 3.985742 3.494052 4.044256 21 H 3.491257 3.985390 4.242588 3.289000 4.275820 22 H 4.022514 3.494946 3.290336 4.273899 5.496421 23 H 4.758604 4.045211 4.277009 5.496532 5.524046 24 H 4.773930 4.760187 5.488478 5.508373 4.355145 25 C 4.210703 4.993181 5.758431 4.398405 3.373257 26 O 4.395715 5.388301 6.081601 4.285177 3.627371 27 C 5.169834 5.901583 6.782974 5.523830 3.804264 28 H 4.875790 5.515222 6.473007 5.405514 3.350923 29 H 5.974202 6.544913 7.365519 6.369118 4.795901 30 H 5.727323 6.629430 7.534909 5.955804 4.112304 31 Fe 2.089779 2.075879 2.830704 2.843046 2.843412 11 12 13 14 15 11 H 0.000000 12 O 4.197399 0.000000 13 H 3.982347 2.506645 0.000000 14 H 2.558863 3.139333 1.784158 0.000000 15 H 2.777973 3.060463 1.779292 1.761174 0.000000 16 C 4.068194 5.696071 6.411272 5.005809 6.172098 17 C 3.586583 4.958069 5.287521 3.866234 5.270546 18 C 4.092440 4.070968 4.788424 3.774848 5.139025 19 C 4.774134 4.397592 5.726184 4.879280 5.978189 20 C 4.760038 5.389583 6.628130 5.517069 6.549254 21 H 5.488100 6.082505 7.533582 6.474199 7.369242 22 H 5.508813 4.287370 5.955025 5.409530 6.372300 23 H 4.355890 3.630161 4.111256 3.357429 4.800853 24 H 3.428521 5.335124 5.150920 3.561047 5.079461 25 C 4.493029 6.921651 7.481519 5.923675 6.978165 26 O 5.333720 7.647472 8.456424 6.963854 7.881346 27 C 4.464001 7.533286 7.605170 5.891911 6.998462 28 H 3.558657 6.965026 6.816021 5.065709 6.089353 29 H 5.072768 7.876954 7.791073 6.083018 7.386920 30 H 5.152635 8.458465 8.543625 6.816071 7.799386 31 Fe 2.839108 3.824757 4.889193 3.757705 4.550678 16 17 18 19 20 16 C 0.000000 17 C 1.435364 0.000000 18 C 2.308279 1.418351 0.000000 19 C 2.306898 2.303238 1.424398 0.000000 20 C 1.431557 2.310693 2.301366 1.416608 0.000000 21 H 2.227966 3.347895 3.347495 2.239108 1.077659 22 H 3.350134 3.343169 2.232182 1.078540 2.229697 23 H 3.352341 2.231323 1.078990 2.232654 3.341740 24 H 2.248121 1.078346 2.227685 3.344390 3.354820 25 C 1.480265 2.622284 3.752978 3.732911 2.576086 26 O 2.350598 3.698086 4.639850 4.283181 2.918587 27 C 2.565670 3.082444 4.461709 4.847753 3.916282 28 H 2.823577 2.964985 4.347463 4.938030 4.205908 29 H 2.873681 3.109413 4.474776 5.008850 4.229965 30 H 3.468743 4.148514 5.505870 5.775137 4.705991 31 Fe 2.074132 2.077381 2.089429 2.089735 2.075872 21 22 23 24 25 21 H 0.000000 22 H 2.703896 0.000000 23 H 4.355673 2.681805 0.000000 24 H 4.357883 4.349510 2.684308 0.000000 25 C 2.899951 4.728972 4.759167 3.002079 0.000000 26 O 2.776392 5.144715 5.697732 4.197313 1.217034 27 C 4.388796 5.907916 5.304823 2.906121 1.515339 28 H 4.813523 6.000040 5.067626 2.564156 2.164962 29 H 4.799187 6.071449 5.227732 2.772093 2.150962 30 H 4.992191 6.809703 6.376345 3.982697 2.137182 31 Fe 2.830605 2.843129 2.843442 2.839062 3.154301 26 27 28 29 30 26 O 0.000000 27 C 2.384955 0.000000 28 H 3.137417 1.092677 0.000000 29 H 3.062922 1.093861 1.761100 0.000000 30 H 2.506428 1.088085 1.784036 1.779408 0.000000 31 Fe 3.824276 4.030471 3.757796 4.546669 4.890586 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.345358 -0.243627 1.901218 2 6 0 -3.061334 -0.112238 0.418438 3 6 0 -1.912257 0.724896 0.006240 4 6 0 -0.967866 1.408774 0.843356 5 6 0 -0.029099 2.059775 0.002772 6 6 0 -0.377104 1.784877 -1.350826 7 6 0 -1.530556 0.962541 -1.352897 8 1 0 -2.042764 0.561049 -2.211853 9 1 0 0.166633 2.119697 -2.220020 10 1 0 0.821630 2.638082 0.328412 11 1 0 -0.965888 1.424828 1.921576 12 8 0 -3.767370 -0.657712 -0.409278 13 1 0 -4.162757 -0.946428 2.049091 14 1 0 -2.460886 -0.585013 2.444356 15 1 0 -3.626342 0.729062 2.315314 16 6 0 1.912619 -0.725093 0.013110 17 6 0 0.968371 -1.401431 0.856456 18 6 0 0.029873 -2.060512 0.021858 19 6 0 0.377880 -1.797995 -1.334197 20 6 0 1.531067 -0.975290 -1.343789 21 1 0 2.043090 -0.581460 -2.206390 22 1 0 -0.165562 -2.141226 -2.200287 23 1 0 -0.820643 -2.636142 0.352752 24 1 0 0.966221 -1.407404 1.934784 25 6 0 3.060903 0.116865 0.417750 26 8 0 3.766581 0.655062 -0.415037 27 6 0 3.344164 0.262824 1.899206 28 1 0 2.460712 0.614664 2.437411 29 1 0 3.619742 -0.706479 2.324696 30 1 0 4.164670 0.963390 2.040292 31 26 0 0.000024 -0.001985 -0.334915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8811101 0.3443297 0.3344396 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.1337165801 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.35D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000531 0.000009 0.000036 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -1956.30582151 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001581 0.000001164 0.000000901 2 6 -0.000007757 -0.000008834 0.000004908 3 6 -0.000012671 0.000022967 0.000009080 4 6 -0.000016017 -0.000007162 -0.000001937 5 6 -0.000009221 -0.000009112 -0.000011725 6 6 0.000002380 0.000006615 0.000003440 7 6 0.000001581 0.000000607 0.000007953 8 1 -0.000000207 0.000003477 0.000001173 9 1 0.000003134 -0.000002599 -0.000003035 10 1 -0.000001309 0.000001740 -0.000002962 11 1 -0.000003007 0.000002516 -0.000000992 12 8 0.000000638 0.000004308 -0.000000879 13 1 -0.000001169 0.000003432 -0.000000734 14 1 -0.000000514 0.000002118 -0.000001113 15 1 -0.000001933 0.000001560 0.000000005 16 6 0.000014802 -0.000075946 -0.000019727 17 6 -0.000013130 0.000002911 0.000005778 18 6 0.000006301 0.000007828 -0.000013006 19 6 -0.000007537 0.000006832 0.000002280 20 6 -0.000036280 0.000006848 0.000003407 21 1 0.000002928 -0.000001021 0.000001684 22 1 -0.000000819 -0.000002986 -0.000000781 23 1 0.000004556 -0.000000274 -0.000003612 24 1 0.000006483 -0.000000453 0.000003013 25 6 -0.000040646 0.000024304 0.000085656 26 8 0.000018879 0.000001080 -0.000026438 27 6 0.000030977 0.000009444 -0.000057006 28 1 -0.000006049 0.000003343 0.000012032 29 1 0.000003112 -0.000004312 0.000018606 30 1 0.000002296 -0.000011177 -0.000000860 31 26 0.000061780 0.000010782 -0.000015109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085656 RMS 0.000017973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043659 RMS 0.000006301 Search for a local minimum. Step number 28 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -7.57D-08 DEPred=-7.58D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 6.16D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00097 0.00277 0.00491 0.00621 0.00974 Eigenvalues --- 0.02197 0.02535 0.02964 0.03004 0.03138 Eigenvalues --- 0.03200 0.03235 0.03340 0.03390 0.03471 Eigenvalues --- 0.03572 0.03594 0.03635 0.03645 0.03727 Eigenvalues --- 0.03770 0.03778 0.03821 0.03881 0.03891 Eigenvalues --- 0.04058 0.04165 0.04610 0.04766 0.04864 Eigenvalues --- 0.05338 0.05586 0.05877 0.07215 0.07380 Eigenvalues --- 0.07870 0.08020 0.08099 0.10736 0.11129 Eigenvalues --- 0.11719 0.12336 0.13167 0.13884 0.13981 Eigenvalues --- 0.15434 0.15767 0.15980 0.16002 0.16015 Eigenvalues --- 0.16173 0.16333 0.18045 0.20856 0.22907 Eigenvalues --- 0.24998 0.25075 0.26925 0.28832 0.29409 Eigenvalues --- 0.30229 0.30752 0.32625 0.33694 0.34377 Eigenvalues --- 0.34418 0.34538 0.34605 0.34704 0.34802 Eigenvalues --- 0.34822 0.34975 0.35027 0.35102 0.35683 Eigenvalues --- 0.36134 0.36137 0.36140 0.36164 0.36186 Eigenvalues --- 0.36210 0.36233 0.36288 0.39687 0.48481 Eigenvalues --- 0.94784 0.96422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.56959812D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.27474 -1.89284 0.61810 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00095790 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86377 -0.00000 0.00000 -0.00001 -0.00000 2.86377 R2 2.05619 0.00000 -0.00000 -0.00000 -0.00000 2.05619 R3 2.06477 0.00000 0.00000 -0.00000 0.00000 2.06477 R4 2.06711 0.00000 -0.00000 0.00000 -0.00000 2.06711 R5 2.79723 0.00000 0.00000 0.00000 0.00000 2.79723 R6 2.29984 -0.00000 0.00000 -0.00000 -0.00000 2.29984 R7 2.71248 0.00000 0.00000 0.00000 0.00000 2.71249 R8 2.70530 -0.00000 0.00000 0.00000 0.00000 2.70530 R9 3.91933 0.00000 0.00001 -0.00001 -0.00000 3.91933 R10 2.68026 0.00000 -0.00001 -0.00001 -0.00002 2.68024 R11 2.03777 0.00000 -0.00000 -0.00000 -0.00000 2.03777 R12 3.92562 -0.00000 -0.00000 0.00002 0.00002 3.92564 R13 2.69172 0.00000 0.00000 0.00000 0.00000 2.69172 R14 2.03900 0.00000 0.00000 0.00000 0.00000 2.03900 R15 3.94846 -0.00000 -0.00000 0.00002 0.00001 3.94847 R16 2.67694 0.00000 -0.00000 0.00000 0.00000 2.67695 R17 2.03815 -0.00000 -0.00000 0.00000 -0.00000 2.03815 R18 3.94911 -0.00000 0.00001 -0.00001 -0.00000 3.94911 R19 2.03649 0.00000 -0.00000 0.00000 0.00000 2.03649 R20 3.92284 -0.00000 0.00002 -0.00003 -0.00001 3.92284 R21 2.71245 0.00001 0.00001 0.00008 0.00009 2.71254 R22 2.70525 0.00000 0.00001 0.00007 0.00007 2.70532 R23 2.79729 -0.00000 -0.00005 -0.00001 -0.00005 2.79724 R24 3.91954 -0.00001 0.00008 0.00004 0.00011 3.91965 R25 2.68030 -0.00001 -0.00001 -0.00004 -0.00006 2.68024 R26 2.03778 -0.00000 0.00001 0.00001 0.00002 2.03779 R27 3.92568 -0.00000 -0.00002 0.00000 -0.00002 3.92566 R28 2.69172 0.00000 0.00002 0.00002 0.00004 2.69176 R29 2.03900 -0.00000 -0.00000 0.00000 -0.00000 2.03899 R30 3.94845 0.00000 -0.00001 0.00000 -0.00001 3.94844 R31 2.67700 -0.00001 -0.00002 -0.00005 -0.00007 2.67694 R32 2.03814 0.00000 0.00000 0.00000 0.00000 2.03815 R33 3.94903 0.00000 0.00000 -0.00002 -0.00002 3.94901 R34 2.03648 0.00000 -0.00000 -0.00000 -0.00000 2.03648 R35 3.92283 -0.00001 0.00001 -0.00002 -0.00001 3.92281 R36 2.29986 -0.00001 0.00000 0.00003 0.00003 2.29989 R37 2.86358 0.00004 -0.00003 0.00001 -0.00002 2.86355 R38 2.06486 -0.00001 0.00001 0.00001 0.00002 2.06488 R39 2.06710 -0.00001 -0.00001 0.00000 -0.00001 2.06709 R40 2.05618 0.00000 0.00001 0.00001 0.00001 2.05620 A1 1.90685 0.00000 0.00000 0.00001 0.00001 1.90686 A2 1.94094 0.00000 0.00000 -0.00001 -0.00001 1.94093 A3 1.91925 -0.00000 -0.00001 0.00000 -0.00000 1.91925 A4 1.91638 -0.00000 -0.00000 -0.00000 -0.00000 1.91637 A5 1.90703 0.00000 0.00000 0.00001 0.00001 1.90704 A6 1.87296 -0.00000 -0.00000 -0.00000 -0.00001 1.87295 A7 2.05668 -0.00000 -0.00000 -0.00001 -0.00002 2.05667 A8 2.11515 0.00000 0.00000 0.00000 0.00001 2.11516 A9 2.11115 -0.00000 0.00000 0.00000 0.00001 2.11115 A10 2.23673 -0.00000 -0.00000 0.00001 0.00000 2.23673 A11 2.17152 0.00000 0.00000 -0.00000 -0.00000 2.17152 A12 2.16923 0.00000 -0.00000 0.00006 0.00006 2.16929 A13 1.87462 0.00000 0.00000 -0.00000 0.00000 1.87462 A14 1.88443 -0.00000 -0.00000 -0.00000 -0.00000 1.88443 A15 2.20363 0.00000 -0.00001 -0.00000 -0.00001 2.20362 A16 2.19511 -0.00000 0.00002 0.00000 0.00002 2.19513 A17 2.18510 0.00000 0.00002 0.00002 0.00005 2.18515 A18 1.88905 -0.00000 0.00001 0.00001 0.00001 1.88906 A19 2.20062 0.00000 0.00002 0.00001 0.00003 2.20065 A20 2.19305 -0.00000 -0.00003 -0.00002 -0.00005 2.19301 A21 2.17324 -0.00000 -0.00000 -0.00001 -0.00001 2.17323 A22 1.88847 -0.00000 -0.00000 -0.00001 -0.00001 1.88846 A23 2.19292 0.00000 -0.00001 -0.00002 -0.00003 2.19289 A24 2.20127 -0.00000 0.00001 0.00003 0.00004 2.20131 A25 2.17273 0.00000 0.00002 0.00003 0.00005 2.17277 A26 1.88818 0.00000 -0.00000 0.00000 0.00000 1.88818 A27 2.17505 -0.00000 -0.00000 -0.00001 -0.00001 2.17504 A28 2.21987 0.00000 0.00001 0.00001 0.00001 2.21988 A29 2.17512 0.00000 0.00001 -0.00003 -0.00002 2.17510 A30 1.87467 -0.00001 -0.00000 -0.00006 -0.00006 1.87461 A31 2.23662 -0.00000 -0.00002 0.00006 0.00004 2.23666 A32 2.17155 0.00001 0.00001 -0.00000 0.00001 2.17156 A33 2.16867 0.00001 -0.00028 -0.00007 -0.00035 2.16832 A34 1.88442 0.00000 0.00000 0.00002 0.00002 1.88444 A35 2.20366 0.00000 0.00002 0.00003 0.00005 2.20372 A36 2.19509 -0.00000 -0.00002 -0.00005 -0.00007 2.19502 A37 2.18498 0.00000 0.00005 0.00009 0.00014 2.18511 A38 1.88903 0.00000 -0.00000 0.00000 0.00000 1.88903 A39 2.20064 0.00000 0.00001 -0.00001 -0.00000 2.20064 A40 2.19304 -0.00000 -0.00001 0.00001 0.00000 2.19305 A41 2.17329 0.00000 0.00004 -0.00000 0.00004 2.17333 A42 1.88848 -0.00000 0.00000 0.00001 0.00001 1.88849 A43 2.19289 0.00000 -0.00001 -0.00002 -0.00003 2.19286 A44 2.20130 -0.00000 0.00001 0.00000 0.00001 2.20131 A45 2.17292 0.00000 0.00001 -0.00005 -0.00004 2.17288 A46 1.88815 0.00000 0.00000 0.00002 0.00002 1.88817 A47 2.17510 -0.00000 -0.00001 -0.00004 -0.00005 2.17505 A48 2.21985 0.00000 0.00001 0.00002 0.00003 2.21988 A49 2.17498 0.00000 -0.00000 0.00001 0.00001 2.17499 A50 2.11096 0.00004 -0.00002 -0.00006 -0.00007 2.11088 A51 2.05673 -0.00002 -0.00000 0.00005 0.00005 2.05678 A52 2.11530 -0.00003 0.00002 0.00000 0.00002 2.11532 A53 1.94059 -0.00001 -0.00005 0.00005 0.00000 1.94059 A54 1.91986 -0.00002 0.00012 0.00002 0.00013 1.92000 A55 1.90683 0.00001 -0.00005 -0.00004 -0.00009 1.90674 A56 1.87280 0.00001 -0.00003 -0.00008 -0.00011 1.87268 A57 1.91612 0.00000 -0.00003 0.00006 0.00003 1.91616 A58 1.90723 0.00001 0.00004 -0.00000 0.00004 1.90727 A59 1.17530 0.00000 -0.00000 -0.00000 -0.00001 1.17530 A60 1.17440 0.00000 -0.00000 0.00001 0.00000 1.17441 A61 2.80776 0.00001 0.00033 0.00028 0.00061 2.80837 A62 2.17919 0.00001 0.00023 0.00015 0.00039 2.17958 A63 1.90749 -0.00000 0.00003 -0.00006 -0.00003 1.90746 A64 2.14907 -0.00001 -0.00020 -0.00024 -0.00044 2.14863 A65 2.74997 -0.00001 -0.00031 -0.00032 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0.00034 1.62582 D82 -1.34407 -0.00000 -0.00016 -0.00038 -0.00055 -1.34461 D83 -0.73905 -0.00001 -0.00040 -0.00028 -0.00067 -0.73972 D84 -0.01390 -0.00001 -0.00050 -0.00030 -0.00079 -0.01469 D85 0.71940 -0.00000 -0.00048 -0.00023 -0.00071 0.71869 D86 1.31964 -0.00000 -0.00060 -0.00008 -0.00068 1.31897 D87 -2.80332 0.00000 0.00003 -0.00003 -0.00000 -2.80332 D88 2.72310 0.00000 0.00002 -0.00004 -0.00002 2.72308 D89 -0.00304 0.00000 -0.00004 -0.00001 -0.00005 -0.00309 D90 -3.11333 0.00000 -0.00009 0.00000 -0.00009 -3.11342 D91 3.13480 0.00000 0.00006 0.00010 0.00017 3.13497 D92 0.02451 0.00000 0.00001 0.00011 0.00012 0.02463 D93 -0.74322 -0.00001 -0.00025 -0.00026 -0.00052 -0.74374 D94 0.00936 -0.00001 -0.00037 -0.00027 -0.00065 0.00872 D95 0.74591 -0.00001 -0.00036 -0.00024 -0.00059 0.74532 D96 1.38991 -0.00000 -0.00061 -0.00015 -0.00076 1.38915 D97 -1.39691 -0.00001 -0.00003 -0.00036 -0.00039 -1.39729 D98 -2.75732 0.00000 0.00002 0.00005 0.00007 -2.75725 D99 2.77123 0.00001 0.00002 0.00007 0.00009 2.77132 D100 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D101 -3.10976 0.00000 -0.00000 0.00006 0.00005 -3.10971 D102 3.10950 -0.00000 0.00005 -0.00001 0.00004 3.10955 D103 0.00071 0.00000 0.00005 0.00005 0.00009 0.00080 D104 -0.02171 -0.00001 -0.00033 -0.00033 -0.00066 -0.02237 D105 0.71577 -0.00001 -0.00023 -0.00032 -0.00054 0.71523 D106 1.31040 -0.00000 -0.00010 -0.00043 -0.00052 1.30987 D107 -1.36444 -0.00000 -0.00028 -0.00016 -0.00043 -1.36487 D108 -0.76464 -0.00000 -0.00027 -0.00028 -0.00054 -0.76518 D109 2.76764 0.00000 0.00002 -0.00001 0.00001 2.76766 D110 -2.74856 0.00001 0.00002 0.00001 0.00003 -2.74853 D111 0.00460 -0.00000 0.00004 0.00001 0.00005 0.00465 D112 -3.12309 -0.00000 0.00001 -0.00002 -0.00000 -3.12310 D113 3.11320 -0.00000 0.00004 -0.00005 -0.00001 3.11319 D114 -0.01450 -0.00000 0.00002 -0.00007 -0.00006 -0.01455 D115 0.69393 -0.00001 -0.00033 -0.00024 -0.00057 0.69336 D116 1.22828 -0.00000 0.00010 -0.00030 -0.00020 1.22808 D117 -1.27783 0.00000 -0.00054 0.00004 -0.00050 -1.27833 D118 -0.74409 -0.00000 -0.00044 -0.00019 -0.00063 -0.74472 D119 -0.02967 -0.00001 -0.00046 -0.00027 -0.00073 -0.03039 D120 -2.76562 0.00001 -0.00002 -0.00001 -0.00003 -2.76565 D121 2.74866 0.00000 -0.00002 -0.00003 -0.00005 2.74861 D122 1.30199 0.00000 -0.00025 -0.00002 -0.00028 1.30171 D123 -1.19283 0.00000 -0.00047 -0.00000 -0.00047 -1.19331 D124 -0.67043 -0.00000 -0.00049 -0.00013 -0.00061 -0.67104 D125 0.04044 -0.00000 -0.00053 -0.00019 -0.00072 0.03972 D126 0.75794 -0.00000 -0.00046 -0.00013 -0.00059 0.75735 D127 -2.73930 0.00000 0.00002 0.00001 0.00003 -2.73927 D128 2.78841 0.00000 0.00002 0.00003 0.00005 2.78846 D129 -0.95206 0.00001 -0.00086 0.00072 -0.00014 -0.95220 D130 1.12002 0.00000 -0.00085 0.00066 -0.00019 1.11983 D131 -3.06963 0.00001 -0.00077 0.00064 -0.00012 -3.06976 D132 2.21071 0.00001 -0.00084 0.00077 -0.00007 2.21064 D133 -2.00040 0.00000 -0.00084 0.00072 -0.00012 -2.00052 D134 0.09313 0.00001 -0.00075 0.00070 -0.00005 0.09308 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004085 0.001800 NO RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-7.069095D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105065 -0.071206 0.036518 2 6 0 -0.090790 -0.014093 1.550815 3 6 0 1.224007 -0.027454 2.230680 4 6 0 2.530114 -0.033800 1.635385 5 6 0 3.487833 -0.018596 2.681417 6 6 0 2.790949 0.001174 3.923539 7 6 0 1.400826 -0.000436 3.651045 8 1 0 0.596506 0.027433 4.367739 9 1 0 3.247510 0.043859 4.899747 10 1 0 4.559838 0.005918 2.561314 11 1 0 2.749788 -0.044517 0.579711 12 8 0 -1.125881 0.018511 2.190084 13 1 0 -1.129735 0.025353 -0.316560 14 1 0 0.511236 0.721280 -0.394730 15 1 0 0.305985 -1.025594 -0.305143 16 6 0 3.450568 3.376200 2.668780 17 6 0 2.475722 3.378301 1.615176 18 6 0 1.188284 3.367928 2.210181 19 6 0 1.351344 3.355205 3.625179 20 6 0 2.738832 3.356358 3.910757 21 1 0 3.203873 3.332709 4.882622 22 1 0 0.553098 3.317480 4.349494 23 1 0 0.245828 3.342131 1.685464 24 1 0 2.680739 3.383237 0.556501 25 6 0 4.925886 3.358782 2.549477 26 8 0 5.633489 3.329813 3.539259 27 6 0 5.524071 3.406557 1.158037 28 1 0 5.124686 2.607468 0.528815 29 1 0 5.274245 4.355987 0.675651 30 1 0 6.605835 3.313505 1.229263 31 26 0 2.269219 1.675397 2.786903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515441 0.000000 3 C 2.565676 1.480231 0.000000 4 C 3.082522 2.622342 1.435386 0.000000 5 C 4.461746 3.752975 2.308279 1.418323 0.000000 6 C 4.847790 3.732890 2.306924 2.303239 1.424397 7 C 3.916315 2.576056 1.431583 2.310690 2.301327 8 H 4.388782 2.899855 2.227956 3.347887 3.347472 9 H 5.907960 4.728948 3.350159 3.343165 2.232184 10 H 5.304891 4.759185 3.352343 2.231301 1.078991 11 H 2.906194 3.002141 2.248110 1.078340 2.227677 12 O 2.384945 1.217022 2.350688 3.698206 4.639951 13 H 1.088088 2.137301 3.468619 4.148262 5.505609 14 H 1.092628 2.165261 2.821599 2.960976 4.343987 15 H 1.093870 2.150615 2.875665 3.113849 4.478587 16 C 5.608559 5.028434 4.090766 3.680114 3.395024 17 C 4.588215 4.254346 3.680327 3.412594 3.701371 18 C 4.269099 3.675441 3.395632 3.701710 4.120502 19 C 5.171064 4.211283 3.661041 4.102942 4.103389 20 C 5.903022 4.993598 4.070324 4.088282 3.669140 21 H 6.783836 5.758196 4.716287 4.725662 4.019600 22 H 5.524322 4.398474 4.015978 4.744056 4.746005 23 H 3.806969 3.375749 3.550802 4.076442 4.774621 24 H 4.468139 4.495763 4.069123 3.586478 4.091349 25 C 6.587127 6.127042 5.027140 4.252634 3.673158 26 O 7.534396 6.921198 5.694485 4.956770 4.068363 27 C 6.711171 6.586485 5.606563 4.585597 4.265985 28 H 5.896435 5.926066 5.005443 3.864272 3.769509 29 H 6.996106 6.974748 6.167422 5.265128 5.133355 30 H 7.610196 7.484723 6.413183 5.289696 4.788902 31 Fe 4.031434 3.154668 2.074019 2.077358 2.089440 6 7 8 9 10 6 C 0.000000 7 C 1.416579 0.000000 8 H 2.239103 1.077663 0.000000 9 H 1.078541 2.229677 2.703909 0.000000 10 H 2.232633 3.341693 4.355644 2.681774 0.000000 11 H 3.344393 3.354807 4.357861 4.349511 2.684320 12 O 4.283308 2.918735 2.776487 5.144848 5.697839 13 H 5.775014 4.705985 4.992251 6.809587 6.376031 14 H 4.935898 4.204823 4.813502 5.998131 5.063705 15 H 5.011093 4.230963 4.798864 6.073482 5.232195 16 C 3.660645 4.070375 4.716606 4.015338 3.549764 17 C 4.102792 4.088523 4.726137 4.743687 4.075743 18 C 4.103556 3.669760 4.020468 4.745905 4.774283 19 C 3.662104 3.356105 3.492168 4.023056 4.758567 20 C 3.355613 3.622951 3.984988 3.494209 4.045059 21 H 3.491343 3.984673 4.241263 3.289184 4.277225 22 H 4.023345 3.495003 3.290384 4.275422 5.497090 23 H 4.759056 4.046020 4.278410 5.497300 5.523415 24 H 4.773620 4.760633 5.489170 5.507855 4.353915 25 C 4.209458 4.992378 5.757386 4.396525 3.372807 26 O 4.394035 5.386881 6.079744 4.282676 3.627310 27 C 5.168617 5.901173 6.782445 5.521853 3.803061 28 H 4.874756 5.515126 6.472892 5.403788 3.349353 29 H 5.973268 6.544827 7.365401 6.367502 4.794705 30 H 5.725733 6.628676 7.533945 5.953266 4.111033 31 Fe 2.089777 2.075876 2.830688 2.843075 2.843411 11 12 13 14 15 11 H 0.000000 12 O 4.197390 0.000000 13 H 3.982321 2.506657 0.000000 14 H 2.558729 3.139315 1.784156 0.000000 15 H 2.778067 3.060483 1.779300 1.761171 0.000000 16 C 4.068981 5.696237 6.412457 5.007331 6.173201 17 C 3.586500 4.958856 5.288968 3.867645 5.271591 18 C 4.091640 4.071162 4.788575 3.774745 5.138905 19 C 4.773744 4.396551 5.725467 4.878832 5.977592 20 C 4.760455 5.388686 6.628093 5.517520 6.549356 21 H 5.488797 6.081154 7.533276 6.474588 7.369224 22 H 5.508152 4.285466 5.953326 5.408296 6.370950 23 H 4.354525 3.630795 4.111117 3.356561 4.800328 24 H 3.428529 5.336697 5.153381 3.563369 5.081307 25 C 4.494199 6.921738 7.483078 5.925698 6.979620 26 O 5.334862 7.646834 8.457423 6.965500 7.882341 27 C 4.465537 7.534311 7.607898 5.894939 7.000949 28 H 3.560303 6.966498 6.819073 5.068980 6.092168 29 H 5.074103 7.878376 7.794218 6.086301 7.389653 30 H 5.154350 8.459290 8.546376 6.819172 7.801942 31 Fe 2.839146 3.824678 4.889480 3.758142 4.550867 16 17 18 19 20 16 C 0.000000 17 C 1.435414 0.000000 18 C 2.308313 1.418322 0.000000 19 C 2.306921 2.303231 1.424419 0.000000 20 C 1.431596 2.310714 2.301367 1.416574 0.000000 21 H 2.227969 3.347908 3.347503 2.239092 1.077657 22 H 3.350162 3.343154 2.232189 1.078542 2.229672 23 H 3.352378 2.231295 1.078990 2.232674 3.341737 24 H 2.248202 1.078355 2.227626 3.344378 3.354867 25 C 1.480236 2.622327 3.752981 3.732894 2.576100 26 O 2.350538 3.698100 4.639800 4.283083 2.918519 27 C 2.565674 3.082565 4.461788 4.847792 3.916317 28 H 2.823662 2.965025 4.347476 4.938086 4.206026 29 H 2.873733 3.109712 4.475055 5.009035 4.230069 30 H 3.468695 4.148609 5.505908 5.775104 4.705948 31 Fe 2.074192 2.077371 2.089424 2.089726 2.075864 21 22 23 24 25 21 H 0.000000 22 H 2.703898 0.000000 23 H 4.355679 2.681806 0.000000 24 H 4.357929 4.349480 2.684221 0.000000 25 C 2.899927 4.728958 4.759174 3.002205 0.000000 26 O 2.776269 5.144610 5.697684 4.197432 1.217050 27 C 4.388771 5.907953 5.304921 2.906360 1.515326 28 H 4.813640 6.000093 5.067625 2.564266 2.164963 29 H 4.799181 6.071643 5.228059 2.772492 2.151045 30 H 4.992068 6.809661 6.376412 3.982945 2.137111 31 Fe 2.830600 2.843097 2.843463 2.839148 3.154051 26 27 28 29 30 26 O 0.000000 27 C 2.384970 0.000000 28 H 3.137425 1.092690 0.000000 29 H 3.063061 1.093858 1.761035 0.000000 30 H 2.506353 1.088092 1.784073 1.779435 0.000000 31 Fe 3.823800 4.030408 3.757847 4.546771 4.890386 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.346800 -0.240607 1.900349 2 6 0 -3.061694 -0.111395 0.417588 3 6 0 -1.912213 0.725009 0.005029 4 6 0 -0.968119 1.409665 0.841848 5 6 0 -0.028839 2.059565 0.001001 6 6 0 -0.376208 1.783214 -1.352465 7 6 0 -1.529803 0.961075 -1.354186 8 1 0 -2.041655 0.558692 -2.212937 9 1 0 0.168011 2.117031 -2.221743 10 1 0 0.821843 2.638090 0.326377 11 1 0 -0.966710 1.426950 1.920049 12 8 0 -3.767257 -0.657892 -0.409856 13 1 0 -4.164482 -0.942987 2.048652 14 1 0 -2.462794 -0.581456 2.444585 15 1 0 -3.627805 0.732744 2.312870 16 6 0 1.912776 -0.725421 0.014146 17 6 0 0.968684 -1.400013 0.859148 18 6 0 0.029725 -2.060444 0.026187 19 6 0 0.377200 -1.800486 -1.330519 20 6 0 1.530506 -0.978032 -1.342144 21 1 0 2.042242 -0.585881 -2.205676 22 1 0 -0.166723 -2.145188 -2.195725 23 1 0 -0.820734 -2.635337 0.358508 24 1 0 0.967018 -1.404162 1.937493 25 6 0 3.061072 0.117469 0.416700 26 8 0 3.766137 0.654356 -0.417474 27 6 0 3.345221 0.266016 1.897716 28 1 0 2.462053 0.618697 2.435862 29 1 0 3.621126 -0.702466 2.324851 30 1 0 4.165739 0.966941 2.036994 31 26 0 0.000107 -0.002580 -0.334381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8813468 0.3443311 0.3343906 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.1367196626 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.35D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000763 0.000014 0.000041 Ang= 0.09 deg. 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. SCF Done: E(RB3LYP) = -1956.30582166 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001266 0.000005791 0.000000409 2 6 -0.000006397 -0.000016542 0.000005006 3 6 -0.000011831 0.000022310 0.000011391 4 6 -0.000019610 -0.000012753 -0.000001731 5 6 -0.000003985 -0.000006504 -0.000006201 6 6 -0.000000934 0.000003976 0.000003790 7 6 0.000001559 0.000004493 0.000007984 8 1 0.000000456 0.000002210 0.000001819 9 1 0.000000464 0.000000340 -0.000002141 10 1 -0.000001723 0.000000366 -0.000006337 11 1 -0.000001383 0.000005181 -0.000001325 12 8 0.000000615 0.000006464 -0.000000695 13 1 -0.000001361 0.000003597 -0.000000701 14 1 -0.000000497 0.000002364 -0.000002165 15 1 -0.000002430 0.000001781 0.000000451 16 6 -0.000041815 -0.000110720 -0.000029813 17 6 0.000016901 0.000020182 0.000007440 18 6 -0.000000117 0.000010282 0.000007157 19 6 -0.000031428 0.000003769 -0.000005673 20 6 0.000001786 0.000013589 -0.000011133 21 1 0.000000724 -0.000004310 0.000004371 22 1 0.000000584 -0.000000644 -0.000000477 23 1 0.000004447 -0.000000580 -0.000002513 24 1 0.000012356 -0.000009011 0.000009346 25 6 -0.000039335 0.000054025 0.000110785 26 8 0.000021922 -0.000001342 -0.000045900 27 6 0.000036866 -0.000007134 -0.000065915 28 1 0.000000895 0.000002794 0.000019768 29 1 0.000002452 0.000002217 0.000030456 30 1 -0.000001505 -0.000011073 -0.000009993 31 26 0.000063590 0.000014883 -0.000027464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110785 RMS 0.000023480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064161 RMS 0.000008130 Search for a local minimum. Step number 29 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.55D-07 DEPred=-7.07D-08 R= 2.19D+00 Trust test= 2.19D+00 RLast= 5.29D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00095 0.00191 0.00347 0.00555 0.00949 Eigenvalues --- 0.02082 0.02325 0.02940 0.03004 0.03138 Eigenvalues --- 0.03193 0.03226 0.03316 0.03427 0.03469 Eigenvalues --- 0.03566 0.03591 0.03632 0.03693 0.03733 Eigenvalues --- 0.03769 0.03777 0.03821 0.03884 0.03887 Eigenvalues --- 0.04082 0.04129 0.04610 0.04736 0.04868 Eigenvalues --- 0.05351 0.05573 0.05891 0.07215 0.07339 Eigenvalues --- 0.07388 0.08042 0.08106 0.10548 0.11108 Eigenvalues --- 0.11697 0.12303 0.13187 0.13805 0.13987 Eigenvalues --- 0.15250 0.15732 0.15972 0.16002 0.16016 Eigenvalues --- 0.16236 0.16340 0.18790 0.20991 0.22917 Eigenvalues --- 0.24991 0.25087 0.25928 0.28824 0.29375 Eigenvalues --- 0.30233 0.30750 0.31567 0.34052 0.34379 Eigenvalues --- 0.34473 0.34537 0.34633 0.34780 0.34812 Eigenvalues --- 0.34896 0.34917 0.35027 0.35405 0.36079 Eigenvalues --- 0.36133 0.36137 0.36140 0.36166 0.36190 Eigenvalues --- 0.36217 0.36288 0.36539 0.39504 0.54567 Eigenvalues --- 0.94485 0.96414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.20925467D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.89304 -2.00000 0.10696 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00285971 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86377 0.00000 -0.00001 -0.00000 -0.00001 2.86376 R2 2.05619 0.00000 -0.00000 -0.00000 -0.00000 2.05619 R3 2.06477 0.00000 0.00000 0.00000 0.00001 2.06478 R4 2.06711 -0.00000 -0.00000 -0.00000 -0.00000 2.06711 R5 2.79723 0.00000 0.00001 0.00000 0.00001 2.79724 R6 2.29984 -0.00000 -0.00000 -0.00000 -0.00000 2.29983 R7 2.71249 0.00000 0.00001 0.00000 0.00001 2.71250 R8 2.70530 -0.00000 0.00001 0.00000 0.00001 2.70531 R9 3.91933 0.00000 -0.00001 -0.00003 -0.00004 3.91929 R10 2.68024 0.00000 -0.00003 -0.00001 -0.00005 2.68020 R11 2.03777 0.00000 -0.00000 0.00000 -0.00000 2.03776 R12 3.92564 0.00000 0.00003 0.00003 0.00006 3.92570 R13 2.69172 0.00001 0.00000 0.00002 0.00002 2.69174 R14 2.03900 0.00000 0.00000 0.00000 0.00000 2.03900 R15 3.94847 -0.00000 0.00002 -0.00000 0.00002 3.94849 R16 2.67695 -0.00000 0.00000 -0.00001 -0.00000 2.67694 R17 2.03815 -0.00000 -0.00000 -0.00000 -0.00000 2.03814 R18 3.94911 -0.00000 -0.00001 -0.00003 -0.00004 3.94907 R19 2.03649 0.00000 0.00000 0.00000 0.00000 2.03649 R20 3.92284 -0.00000 -0.00001 -0.00002 -0.00003 3.92280 R21 2.71254 -0.00001 0.00017 0.00000 0.00018 2.71271 R22 2.70532 -0.00001 0.00013 0.00001 0.00015 2.70547 R23 2.79724 0.00001 -0.00010 -0.00008 -0.00019 2.79705 R24 3.91965 -0.00001 0.00019 -0.00003 0.00016 3.91981 R25 2.68024 0.00001 -0.00010 -0.00002 -0.00012 2.68012 R26 2.03779 -0.00001 0.00003 -0.00000 0.00003 2.03782 R27 3.92566 -0.00001 -0.00004 -0.00004 -0.00008 3.92558 R28 2.69176 -0.00001 0.00007 0.00002 0.00009 2.69185 R29 2.03899 -0.00000 -0.00000 -0.00000 -0.00000 2.03899 R30 3.94844 -0.00000 -0.00001 -0.00000 -0.00002 3.94842 R31 2.67694 0.00001 -0.00012 -0.00002 -0.00014 2.67680 R32 2.03815 0.00000 0.00001 0.00000 0.00001 2.03816 R33 3.94901 0.00000 -0.00003 0.00000 -0.00002 3.94899 R34 2.03648 0.00000 -0.00001 0.00000 -0.00000 2.03647 R35 3.92281 -0.00001 -0.00003 -0.00004 -0.00007 3.92274 R36 2.29989 -0.00003 0.00005 -0.00001 0.00004 2.29993 R37 2.86355 0.00004 -0.00003 0.00003 -0.00001 2.86355 R38 2.06488 -0.00001 0.00004 -0.00001 0.00003 2.06492 R39 2.06709 -0.00001 -0.00001 -0.00001 -0.00002 2.06708 R40 2.05620 -0.00000 0.00002 0.00000 0.00003 2.05622 A1 1.90686 0.00000 0.00002 0.00001 0.00003 1.90689 A2 1.94093 0.00000 -0.00002 0.00000 -0.00002 1.94092 A3 1.91925 -0.00000 -0.00000 -0.00001 -0.00001 1.91924 A4 1.91637 -0.00000 -0.00001 -0.00001 -0.00001 1.91636 A5 1.90704 0.00000 0.00002 0.00001 0.00003 1.90707 A6 1.87295 -0.00000 -0.00001 -0.00001 -0.00002 1.87294 A7 2.05667 0.00000 -0.00003 -0.00001 -0.00003 2.05663 A8 2.11516 -0.00000 0.00001 0.00001 0.00002 2.11518 A9 2.11115 -0.00000 0.00001 0.00000 0.00002 2.11117 A10 2.23673 -0.00000 0.00001 0.00002 0.00004 2.23677 A11 2.17152 0.00000 -0.00001 -0.00002 -0.00003 2.17149 A12 2.16929 0.00000 0.00012 0.00011 0.00023 2.16952 A13 1.87462 0.00000 0.00000 0.00000 0.00000 1.87462 A14 1.88443 -0.00000 -0.00001 -0.00001 -0.00001 1.88441 A15 2.20362 0.00000 -0.00003 -0.00001 -0.00004 2.20358 A16 2.19513 -0.00000 0.00004 0.00001 0.00005 2.19518 A17 2.18515 -0.00000 0.00008 0.00001 0.00010 2.18524 A18 1.88906 -0.00000 0.00003 0.00001 0.00004 1.88910 A19 2.20065 0.00000 0.00006 0.00002 0.00008 2.20073 A20 2.19301 -0.00000 -0.00009 -0.00003 -0.00012 2.19289 A21 2.17323 -0.00000 -0.00002 -0.00003 -0.00005 2.17318 A22 1.88846 -0.00000 -0.00002 -0.00001 -0.00003 1.88843 A23 2.19289 0.00000 -0.00005 -0.00001 -0.00006 2.19283 A24 2.20131 -0.00000 0.00007 0.00003 0.00010 2.20141 A25 2.17277 -0.00000 0.00009 0.00004 0.00013 2.17290 A26 1.88818 0.00000 0.00000 0.00001 0.00001 1.88819 A27 2.17504 -0.00000 -0.00003 -0.00002 -0.00004 2.17499 A28 2.21988 0.00000 0.00002 0.00001 0.00004 2.21992 A29 2.17510 0.00000 -0.00004 -0.00001 -0.00005 2.17505 A30 1.87461 0.00000 -0.00011 -0.00000 -0.00011 1.87450 A31 2.23666 -0.00001 0.00007 0.00001 0.00008 2.23674 A32 2.17156 0.00000 0.00001 -0.00000 0.00001 2.17156 A33 2.16832 0.00001 -0.00062 -0.00003 -0.00066 2.16766 A34 1.88444 -0.00000 0.00004 -0.00000 0.00004 1.88448 A35 2.20372 0.00000 0.00009 0.00002 0.00011 2.20382 A36 2.19502 -0.00000 -0.00013 -0.00001 -0.00014 2.19488 A37 2.18511 -0.00000 0.00025 0.00008 0.00034 2.18545 A38 1.88903 0.00000 0.00000 0.00001 0.00001 1.88904 A39 2.20064 0.00001 -0.00000 0.00001 0.00001 2.20065 A40 2.19305 -0.00001 0.00000 -0.00002 -0.00001 2.19303 A41 2.17333 0.00000 0.00007 0.00003 0.00010 2.17344 A42 1.88849 -0.00000 0.00003 -0.00001 0.00002 1.88851 A43 2.19286 0.00000 -0.00005 -0.00002 -0.00006 2.19280 A44 2.20131 0.00000 0.00002 0.00002 0.00004 2.20135 A45 2.17288 0.00000 -0.00007 -0.00003 -0.00010 2.17278 A46 1.88817 0.00000 0.00004 0.00001 0.00005 1.88822 A47 2.17505 -0.00000 -0.00010 -0.00004 -0.00014 2.17491 A48 2.21988 0.00000 0.00006 0.00003 0.00010 2.21998 A49 2.17499 0.00000 0.00001 0.00001 0.00002 2.17500 A50 2.11088 0.00006 -0.00012 0.00008 -0.00005 2.11084 A51 2.05678 -0.00003 0.00009 -0.00007 0.00002 2.05680 A52 2.11532 -0.00004 0.00003 -0.00000 0.00002 2.11534 A53 1.94059 -0.00002 0.00002 -0.00002 0.00000 1.94059 A54 1.92000 -0.00004 0.00022 -0.00006 0.00016 1.92016 A55 1.90674 0.00002 -0.00016 0.00000 -0.00016 1.90658 A56 1.87268 0.00003 -0.00019 0.00001 -0.00019 1.87250 A57 1.91616 -0.00000 0.00006 0.00003 0.00009 1.91625 A58 1.90727 0.00001 0.00006 0.00004 0.00010 1.90736 A59 1.17530 0.00000 -0.00001 -0.00000 -0.00001 1.17528 A60 1.17441 -0.00000 0.00001 0.00001 0.00002 1.17442 A61 2.80837 0.00001 0.00111 0.00074 0.00185 2.81021 A62 2.17958 0.00001 0.00070 0.00048 0.00117 2.18075 A63 1.90746 -0.00000 -0.00006 -0.00004 -0.00010 1.90736 A64 2.14863 -0.00001 -0.00080 -0.00055 -0.00135 2.14728 A65 2.74934 -0.00001 -0.00115 -0.00077 -0.00192 2.74741 A66 1.17122 0.00000 0.00000 0.00001 0.00001 1.17123 A67 1.18000 0.00000 0.00000 0.00000 0.00000 1.18000 A68 2.17921 0.00001 0.00075 0.00051 0.00126 2.18046 A69 1.92764 -0.00000 -0.00014 -0.00008 -0.00022 1.92742 A70 2.18763 -0.00001 -0.00094 -0.00061 -0.00155 2.18608 A71 2.79023 -0.00001 -0.00123 -0.00082 -0.00205 2.78818 A72 2.78745 0.00001 0.00122 0.00081 0.00202 2.78947 A73 1.17070 0.00000 -0.00001 0.00000 -0.00001 1.17069 A74 1.90683 0.00000 -0.00000 -0.00000 -0.00000 1.90683 A75 2.18725 -0.00001 -0.00089 -0.00060 -0.00148 2.18576 A76 2.80695 -0.00001 -0.00131 -0.00086 -0.00217 2.80478 A77 2.76015 0.00001 0.00129 0.00086 0.00215 2.76230 A78 2.15544 0.00001 0.00092 0.00060 0.00152 2.15695 A79 2.14803 -0.00001 -0.00078 -0.00052 -0.00130 2.14673 A80 2.78964 -0.00001 -0.00118 -0.00080 -0.00198 2.78766 A81 2.76049 0.00001 0.00128 0.00084 0.00212 2.76261 A82 2.13586 0.00000 0.00094 0.00061 0.00155 2.13741 A83 1.87318 -0.00000 0.00011 0.00006 0.00017 1.87336 A84 2.74902 -0.00001 -0.00112 -0.00075 -0.00187 2.74715 A85 2.78804 0.00001 0.00113 0.00077 0.00190 2.78995 A86 2.15607 0.00000 0.00086 0.00056 0.00142 2.15749 A87 1.87361 -0.00000 0.00009 0.00005 0.00014 1.87375 A88 2.12114 -0.00001 -0.00074 -0.00050 -0.00123 2.11991 A89 1.17527 0.00000 0.00001 0.00000 0.00001 1.17527 A90 1.17437 0.00000 -0.00000 0.00001 0.00000 1.17437 A91 1.17123 0.00000 0.00000 0.00001 0.00002 1.17125 A92 1.18001 -0.00000 0.00003 0.00002 0.00005 1.18006 A93 1.17073 -0.00000 0.00001 0.00000 0.00001 1.17074 D1 -3.06428 0.00000 -0.00026 0.00004 -0.00021 -3.06450 D2 0.09894 -0.00000 -0.00007 -0.00009 -0.00016 0.09878 D3 -0.94614 0.00000 -0.00027 0.00004 -0.00023 -0.94637 D4 2.21708 -0.00000 -0.00008 -0.00009 -0.00017 2.21691 D5 1.12596 0.00000 -0.00030 0.00003 -0.00026 1.12569 D6 -1.99401 -0.00000 -0.00011 -0.00010 -0.00021 -1.99422 D7 0.04888 -0.00000 0.00062 0.00014 0.00077 0.04964 D8 -3.12326 0.00000 0.00081 0.00034 0.00115 -3.12210 D9 1.62637 -0.00000 0.00075 0.00028 0.00102 1.62739 D10 -3.11429 0.00000 0.00044 0.00028 0.00071 -3.11358 D11 -0.00324 0.00000 0.00063 0.00047 0.00110 -0.00214 D12 -1.53680 0.00000 0.00056 0.00041 0.00097 -1.53583 D13 3.12088 0.00000 0.00016 0.00014 0.00030 3.12119 D14 -0.01709 0.00000 0.00007 0.00015 0.00022 -0.01687 D15 0.00569 -0.00000 -0.00000 -0.00002 -0.00003 0.00566 D16 -3.13228 0.00000 -0.00010 -0.00002 -0.00011 -3.13239 D17 -3.12272 -0.00000 -0.00014 -0.00013 -0.00027 -3.12298 D18 0.00548 -0.00000 -0.00019 -0.00016 -0.00034 0.00514 D19 -0.00629 0.00000 0.00002 0.00003 0.00005 -0.00624 D20 3.12191 0.00000 -0.00003 0.00001 -0.00003 3.12188 D21 -2.80344 0.00000 -0.00001 -0.00003 -0.00005 -2.80349 D22 2.72300 0.00000 -0.00002 -0.00004 -0.00005 2.72294 D23 -1.34664 -0.00000 -0.00088 -0.00060 -0.00148 -1.34812 D24 -0.74033 -0.00001 -0.00118 -0.00081 -0.00199 -0.74231 D25 -0.01497 -0.00000 -0.00143 -0.00096 -0.00239 -0.01736 D26 0.71868 -0.00001 -0.00127 -0.00087 -0.00214 0.71654 D27 1.32021 -0.00001 -0.00130 -0.00087 -0.00217 1.31804 D28 -0.00296 0.00000 -0.00001 0.00001 -0.00000 -0.00296 D29 -3.11316 0.00000 0.00003 0.00006 0.00009 -3.11307 D30 3.13504 -0.00000 0.00008 -0.00000 0.00008 3.13511 D31 0.02483 -0.00000 0.00012 0.00005 0.00017 0.02500 D32 -2.75737 0.00000 -0.00003 -0.00001 -0.00004 -2.75741 D33 2.77120 0.00000 -0.00004 -0.00001 -0.00005 2.77115 D34 -0.74455 -0.00000 -0.00109 -0.00072 -0.00181 -0.74636 D35 0.00796 -0.00001 -0.00129 -0.00086 -0.00215 0.00581 D36 0.74448 -0.00000 -0.00119 -0.00078 -0.00197 0.74250 D37 1.38833 -0.00000 -0.00147 -0.00094 -0.00241 1.38592 D38 -1.39813 -0.00000 -0.00092 -0.00063 -0.00155 -1.39968 D39 -0.00095 -0.00000 0.00002 0.00001 0.00004 -0.00092 D40 -3.10955 0.00000 -0.00011 -0.00005 -0.00016 -3.10970 D41 3.10943 -0.00000 -0.00002 -0.00004 -0.00005 3.10937 D42 0.00083 -0.00000 -0.00015 -0.00010 -0.00025 0.00059 D43 2.76765 0.00001 0.00008 0.00003 0.00011 2.76776 D44 -2.74852 0.00000 0.00009 0.00003 0.00013 -2.74839 D45 -0.02254 -0.00001 -0.00112 -0.00078 -0.00191 -0.02444 D46 0.71471 -0.00001 -0.00085 -0.00062 -0.00147 0.71324 D47 1.30779 -0.00000 -0.00065 -0.00049 -0.00114 1.30665 D48 -1.36344 -0.00001 -0.00082 -0.00060 -0.00142 -1.36486 D49 -0.76508 -0.00000 -0.00096 -0.00067 -0.00163 -0.76671 D50 0.00451 -0.00000 -0.00002 -0.00003 -0.00005 0.00446 D51 -3.12325 0.00000 0.00003 0.00000 0.00003 -3.12322 D52 3.11290 -0.00000 0.00010 0.00004 0.00014 3.11304 D53 -0.01486 -0.00000 0.00015 0.00006 0.00022 -0.01464 D54 -2.76561 0.00001 -0.00008 -0.00003 -0.00011 -2.76572 D55 2.74863 0.00001 -0.00008 -0.00003 -0.00011 2.74852 D56 0.69375 -0.00000 -0.00108 -0.00071 -0.00179 0.69196 D57 1.22780 -0.00000 -0.00033 -0.00024 -0.00058 1.22722 D58 -1.27665 -0.00000 -0.00104 -0.00063 -0.00167 -1.27832 D59 -0.74395 -0.00001 -0.00118 -0.00078 -0.00196 -0.74591 D60 -0.02987 -0.00001 -0.00139 -0.00090 -0.00229 -0.03216 D61 -2.73924 0.00000 0.00003 0.00002 0.00005 -2.73919 D62 2.78848 0.00000 0.00004 0.00003 0.00007 2.78855 D63 1.30331 -0.00000 -0.00064 -0.00044 -0.00109 1.30222 D64 -1.19360 0.00000 -0.00092 -0.00059 -0.00152 -1.19512 D65 -0.67063 -0.00000 -0.00119 -0.00078 -0.00197 -0.67260 D66 0.04025 -0.00001 -0.00135 -0.00090 -0.00226 0.03799 D67 0.75813 -0.00000 -0.00116 -0.00077 -0.00193 0.75621 D68 0.00590 -0.00000 0.00013 0.00003 0.00016 0.00607 D69 -3.13213 -0.00000 -0.00026 -0.00009 -0.00035 -3.13248 D70 3.11962 0.00002 -0.00082 -0.00003 -0.00085 3.11877 D71 -0.01842 0.00002 -0.00121 -0.00015 -0.00136 -0.01978 D72 -0.00651 0.00000 -0.00013 -0.00003 -0.00016 -0.00667 D73 3.12168 0.00000 -0.00004 -0.00000 -0.00005 3.12163 D74 -3.12152 -0.00002 0.00078 0.00003 0.00081 -3.12072 D75 0.00667 -0.00001 0.00086 0.00005 0.00092 0.00758 D76 -3.11351 -0.00001 0.00105 0.00031 0.00136 -3.11215 D77 0.04927 -0.00001 0.00118 0.00042 0.00160 0.05087 D78 -0.00417 0.00002 -0.00005 0.00024 0.00018 -0.00398 D79 -3.12458 0.00002 0.00008 0.00035 0.00043 -3.12415 D80 -1.53696 0.00000 0.00047 0.00028 0.00074 -1.53622 D81 1.62582 0.00000 0.00060 0.00039 0.00099 1.62681 D82 -1.34461 -0.00001 -0.00101 -0.00068 -0.00169 -1.34630 D83 -0.73972 -0.00001 -0.00123 -0.00080 -0.00203 -0.74175 D84 -0.01469 -0.00001 -0.00144 -0.00094 -0.00238 -0.01707 D85 0.71869 -0.00000 -0.00128 -0.00083 -0.00211 0.71658 D86 1.31897 -0.00000 -0.00121 -0.00078 -0.00199 1.31698 D87 -2.80332 0.00000 -0.00001 -0.00001 -0.00001 -2.80334 D88 2.72308 0.00000 -0.00003 -0.00001 -0.00004 2.72304 D89 -0.00309 0.00000 -0.00008 -0.00002 -0.00011 -0.00319 D90 -3.11342 0.00000 -0.00016 -0.00004 -0.00019 -3.11362 D91 3.13497 0.00000 0.00030 0.00010 0.00040 3.13537 D92 0.02463 0.00000 0.00023 0.00008 0.00032 0.02495 D93 -0.74374 -0.00001 -0.00095 -0.00072 -0.00167 -0.74541 D94 0.00872 -0.00001 -0.00118 -0.00086 -0.00204 0.00668 D95 0.74532 -0.00001 -0.00108 -0.00079 -0.00187 0.74345 D96 1.38915 -0.00000 -0.00138 -0.00095 -0.00233 1.38682 D97 -1.39729 -0.00001 -0.00072 -0.00059 -0.00131 -1.39860 D98 -2.75725 0.00000 0.00013 0.00002 0.00014 -2.75711 D99 2.77132 0.00000 0.00016 0.00002 0.00018 2.77150 D100 -0.00096 -0.00000 0.00000 0.00000 0.00001 -0.00096 D101 -3.10971 0.00000 0.00010 0.00006 0.00016 -3.10954 D102 3.10955 -0.00000 0.00007 0.00002 0.00009 3.10964 D103 0.00080 -0.00000 0.00017 0.00008 0.00025 0.00105 D104 -0.02237 -0.00001 -0.00120 -0.00080 -0.00200 -0.02437 D105 0.71523 -0.00001 -0.00099 -0.00067 -0.00167 0.71356 D106 1.30987 -0.00000 -0.00097 -0.00063 -0.00160 1.30828 D107 -1.36487 -0.00000 -0.00078 -0.00056 -0.00133 -1.36620 D108 -0.76518 -0.00000 -0.00099 -0.00067 -0.00166 -0.76685 D109 2.76766 0.00000 0.00003 0.00001 0.00004 2.76770 D110 -2.74853 0.00000 0.00005 0.00003 0.00007 -2.74846 D111 0.00465 -0.00000 0.00008 0.00001 0.00010 0.00475 D112 -3.12310 -0.00000 -0.00001 -0.00001 -0.00002 -3.12311 D113 3.11319 -0.00000 -0.00002 -0.00005 -0.00007 3.11313 D114 -0.01455 -0.00000 -0.00011 -0.00007 -0.00018 -0.01473 D115 0.69336 -0.00001 -0.00103 -0.00068 -0.00172 0.69165 D116 1.22808 -0.00000 -0.00037 -0.00028 -0.00065 1.22743 D117 -1.27833 0.00000 -0.00087 -0.00056 -0.00143 -1.27976 D118 -0.74472 -0.00000 -0.00113 -0.00074 -0.00188 -0.74660 D119 -0.03039 -0.00000 -0.00131 -0.00087 -0.00218 -0.03257 D120 -2.76565 0.00000 -0.00005 -0.00003 -0.00008 -2.76572 D121 2.74861 0.00001 -0.00009 -0.00003 -0.00012 2.74849 D122 1.30171 -0.00000 -0.00049 -0.00033 -0.00082 1.30089 D123 -1.19331 -0.00000 -0.00085 -0.00053 -0.00138 -1.19469 D124 -0.67104 -0.00000 -0.00110 -0.00072 -0.00182 -0.67286 D125 0.03972 -0.00000 -0.00129 -0.00085 -0.00214 0.03758 D126 0.75735 -0.00000 -0.00105 -0.00070 -0.00175 0.75560 D127 -2.73927 0.00001 0.00006 0.00005 0.00011 -2.73916 D128 2.78846 0.00000 0.00009 0.00006 0.00014 2.78861 D129 -0.95220 0.00001 -0.00007 -0.00000 -0.00007 -0.95227 D130 1.11983 0.00001 -0.00016 -0.00004 -0.00020 1.11963 D131 -3.06976 0.00001 -0.00005 -0.00003 -0.00008 -3.06984 D132 2.21064 0.00001 0.00007 0.00011 0.00018 2.21082 D133 -2.00052 0.00000 -0.00002 0.00007 0.00005 -2.00047 D134 0.09308 0.00000 0.00009 0.00008 0.00017 0.09324 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011720 0.001800 NO RMS Displacement 0.002860 0.001200 NO Predicted change in Energy=-2.601086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109284 -0.073008 0.039086 2 6 0 -0.092250 -0.014580 1.553300 3 6 0 1.223811 -0.027356 2.230737 4 6 0 2.528844 -0.033360 1.633071 5 6 0 3.488423 -0.018036 2.677362 6 6 0 2.793810 0.001475 3.920773 7 6 0 1.403199 -0.000463 3.650789 8 1 0 0.600141 0.027179 4.368906 9 1 0 3.252214 0.044039 4.896120 10 1 0 4.560215 0.006804 2.555417 11 1 0 2.746569 -0.044007 0.576995 12 8 0 -1.126162 0.018526 2.194444 13 1 0 -1.134608 0.023025 -0.312228 14 1 0 0.506056 0.719250 -0.393959 15 1 0 0.301392 -1.027587 -0.302491 16 6 0 3.450755 3.376846 2.669149 17 6 0 2.477638 3.378523 1.613820 18 6 0 1.189228 3.367871 2.206565 19 6 0 1.349827 3.355247 3.621894 20 6 0 2.736738 3.356752 3.909902 21 1 0 3.200162 3.333275 4.882541 22 1 0 0.550284 3.317220 4.344767 23 1 0 0.247686 3.341902 1.680219 24 1 0 2.684341 3.383815 0.555459 25 6 0 4.926178 3.358841 2.552488 26 8 0 5.631958 3.328923 3.543569 27 6 0 5.526909 3.407558 1.162181 28 1 0 5.128337 2.609156 0.531543 29 1 0 5.278324 4.357389 0.679964 30 1 0 6.608506 3.314005 1.235465 31 26 0 2.269600 1.675667 2.785271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515436 0.000000 3 C 2.565649 1.480236 0.000000 4 C 3.082544 2.622375 1.435393 0.000000 5 C 4.461728 3.752965 2.308253 1.418299 0.000000 6 C 4.847782 3.732897 2.306935 2.303259 1.424408 7 C 3.916281 2.576048 1.431590 2.310702 2.301310 8 H 4.388697 2.899791 2.227938 3.347889 3.347468 9 H 5.907973 4.728987 3.350191 3.343164 2.232159 10 H 5.304951 4.759214 3.352339 2.231323 1.078992 11 H 2.906214 3.002154 2.248095 1.078338 2.227681 12 O 2.384950 1.217019 2.350701 3.698230 4.639929 13 H 1.088087 2.137316 3.468623 4.148282 5.505611 14 H 1.092632 2.165247 2.821635 2.960903 4.344091 15 H 1.093869 2.150604 2.875510 3.113909 4.478380 16 C 5.611827 5.029888 4.091464 3.681424 3.395101 17 C 4.591842 4.256893 3.681397 3.412322 3.699923 18 C 4.268928 3.675584 3.395490 3.700249 4.119748 19 C 5.168989 4.208847 3.659672 4.102214 4.104239 20 C 5.903076 4.992256 4.069488 4.089014 3.670610 21 H 6.783380 5.756036 4.715068 4.726939 4.022088 22 H 5.519742 4.393862 4.013595 4.742824 4.747298 23 H 3.805569 3.376039 3.550745 4.074101 4.773454 24 H 4.474439 4.500470 4.071338 3.586434 4.089207 25 C 6.591711 6.128863 5.027661 4.254358 3.672333 26 O 7.537665 6.921469 5.693848 4.958252 4.067824 27 C 6.718805 6.590823 5.608663 4.588033 4.264493 28 H 5.905014 5.931484 5.008371 3.866991 3.767757 29 H 7.004674 6.979964 6.170087 5.267517 5.132026 30 H 7.617865 7.488699 6.414842 5.292124 4.787116 31 Fe 4.032181 3.154841 2.073999 2.077390 2.089451 6 7 8 9 10 6 C 0.000000 7 C 1.416578 0.000000 8 H 2.239122 1.077664 0.000000 9 H 1.078540 2.229728 2.704021 0.000000 10 H 2.232579 3.341652 4.355610 2.681630 0.000000 11 H 3.344421 3.354809 4.357845 4.349514 2.684408 12 O 4.283303 2.918727 2.776416 5.144889 5.697835 13 H 5.775052 4.706008 4.992232 6.809664 6.376100 14 H 4.936186 4.205097 4.813803 5.998519 5.063853 15 H 5.010695 4.230529 4.798305 6.072996 5.232129 16 C 3.659408 4.069682 4.715447 4.013280 3.549791 17 C 4.102006 4.089157 4.727262 4.742599 4.073355 18 C 4.104365 3.671136 4.022806 4.747365 4.773051 19 C 3.663632 3.356258 3.492290 4.025770 4.759835 20 C 3.355780 3.621651 3.982686 3.494626 4.047449 21 H 3.491563 3.982473 4.237239 3.289676 4.281431 22 H 4.025834 3.495152 3.290507 4.279968 5.499106 23 H 4.760387 4.048426 4.282598 5.499555 5.521481 24 H 4.772582 4.761903 5.491199 5.506171 4.350050 25 C 4.206079 4.990247 5.754471 4.391205 3.371956 26 O 4.389679 5.383188 6.074692 4.275867 3.627885 27 C 5.165372 5.900234 6.781084 5.516321 3.800096 28 H 4.872053 5.515112 6.472752 5.398999 3.345305 29 H 5.970732 6.544713 7.365081 6.362868 4.791721 30 H 5.721507 6.626817 7.531409 5.946240 4.107961 31 Fe 2.089756 2.075858 2.830638 2.843137 2.843387 11 12 13 14 15 11 H 0.000000 12 O 4.197392 0.000000 13 H 3.982304 2.506690 0.000000 14 H 2.558362 3.139264 1.784149 0.000000 15 H 2.778455 3.060546 1.779319 1.761163 0.000000 16 C 4.071268 5.696650 6.415783 5.011656 6.176419 17 C 3.586230 4.961258 5.293142 3.871698 5.274666 18 C 4.089221 4.071767 4.788792 3.774208 5.138450 19 C 4.772549 4.393386 5.723061 4.877243 5.975721 20 C 4.761672 5.385958 6.627777 5.518657 6.549625 21 H 5.490856 6.077047 7.532171 6.475553 7.369161 22 H 5.506144 4.279689 5.947955 5.404343 6.366812 23 H 4.350391 3.632728 4.110417 3.353696 4.798589 24 H 3.428454 5.341476 5.160636 3.570186 5.086746 25 C 4.498071 6.922190 7.487816 5.931818 6.984289 26 O 5.338791 7.645329 8.460647 6.970610 7.885828 27 C 4.470574 7.537536 7.616085 5.904027 7.008694 28 H 3.565692 6.971037 6.828214 5.078758 6.100894 29 H 5.078649 7.882692 7.803644 6.096221 7.398178 30 H 5.159882 8.461968 8.554631 6.828446 7.809892 31 Fe 2.839236 3.824447 4.890231 3.759299 4.551450 16 17 18 19 20 16 C 0.000000 17 C 1.435507 0.000000 18 C 2.308370 1.418260 0.000000 19 C 2.306965 2.303228 1.424467 0.000000 20 C 1.431674 2.310757 2.301362 1.416500 0.000000 21 H 2.227958 3.347928 3.347521 2.239074 1.077654 22 H 3.350222 3.343131 2.232201 1.078546 2.229631 23 H 3.352440 2.231241 1.078988 2.232709 3.341719 24 H 2.248360 1.078370 2.227503 3.344363 3.354961 25 C 1.480138 2.622372 3.752938 3.732818 2.576087 26 O 2.350437 3.698125 4.639715 4.282929 2.918437 27 C 2.565602 3.082673 4.461815 4.847777 3.916326 28 H 2.823648 2.964702 4.347175 4.938022 4.206181 29 H 2.873731 3.110323 4.475530 5.009225 4.230063 30 H 3.468542 4.148660 5.505861 5.774984 4.705850 31 Fe 2.074276 2.077329 2.089416 2.089715 2.075827 21 22 23 24 25 21 H 0.000000 22 H 2.703944 0.000000 23 H 4.355692 2.681788 0.000000 24 H 4.358011 4.349423 2.684051 0.000000 25 C 2.899816 4.728895 4.759142 3.002429 0.000000 26 O 2.776058 5.144460 5.697599 4.197650 1.217072 27 C 4.388662 5.907945 5.304986 2.906693 1.515324 28 H 4.813875 6.000050 5.067261 2.563940 2.164974 29 H 4.798877 6.071828 5.228676 2.773463 2.151151 30 H 4.991827 6.809539 6.376411 3.983259 2.137004 31 Fe 2.830574 2.843021 2.843521 2.839337 3.153517 26 27 28 29 30 26 O 0.000000 27 C 2.385001 0.000000 28 H 3.137515 1.092707 0.000000 29 H 3.063174 1.093849 1.760922 0.000000 30 H 2.506235 1.088106 1.784157 1.779498 0.000000 31 Fe 3.822790 4.030376 3.758067 4.547128 4.890005 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.351034 -0.235744 1.897291 2 6 0 -3.062840 -0.109837 0.414847 3 6 0 -1.912192 0.725268 0.002893 4 6 0 -0.969054 1.410691 0.840174 5 6 0 -0.028299 2.059049 -0.000174 6 6 0 -0.373758 1.781001 -1.353794 7 6 0 -1.527705 0.959359 -1.356085 8 1 0 -2.038475 0.555975 -2.215011 9 1 0 0.171858 2.113569 -2.222672 10 1 0 0.822205 2.637630 0.325572 11 1 0 -0.969300 1.429482 1.918348 12 8 0 -3.766924 -0.657807 -0.412879 13 1 0 -4.169421 -0.937333 2.045444 14 1 0 -2.468325 -0.575960 2.444029 15 1 0 -3.632265 0.738654 2.307177 16 6 0 1.913169 -0.726119 0.015725 17 6 0 0.969735 -1.397236 0.864379 18 6 0 0.029404 -2.060144 0.035047 19 6 0 0.375179 -1.805133 -1.323081 20 6 0 1.528786 -0.983302 -1.339191 21 1 0 2.039600 -0.594416 -2.204740 22 1 0 -0.170192 -2.152554 -2.186290 23 1 0 -0.820827 -2.633535 0.370527 24 1 0 0.969591 -1.397956 1.942748 25 6 0 3.061773 0.118372 0.413662 26 8 0 3.765211 0.652877 -0.423442 27 6 0 3.348602 0.271405 1.893701 28 1 0 2.466291 0.625378 2.432439 29 1 0 3.625526 -0.695653 2.323373 30 1 0 4.169158 0.973044 2.029216 31 26 0 0.000296 -0.003564 -0.332768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8820966 0.3443130 0.3342274 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.1380409662 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.35D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001257 0.000031 0.000109 Ang= 0.14 deg. 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. SCF Done: E(RB3LYP) = -1956.30582198 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000367 0.000009627 -0.000000772 2 6 -0.000001736 -0.000006373 0.000001988 3 6 -0.000009749 0.000005677 0.000018362 4 6 -0.000027945 -0.000024771 0.000001161 5 6 0.000008258 0.000002672 0.000008700 6 6 -0.000006259 -0.000004645 0.000002444 7 6 0.000000098 0.000013907 0.000007724 8 1 0.000002271 -0.000000595 0.000003745 9 1 -0.000005596 0.000007732 0.000000501 10 1 -0.000003174 -0.000005310 -0.000014381 11 1 0.000002571 0.000011473 -0.000001539 12 8 -0.000000028 0.000002105 0.000000007 13 1 -0.000001938 0.000003493 -0.000000217 14 1 -0.000000588 0.000002274 -0.000002161 15 1 -0.000003398 0.000002154 -0.000000138 16 6 -0.000165384 -0.000178031 -0.000036012 17 6 0.000070512 0.000064573 0.000010092 18 6 -0.000013073 0.000014107 0.000051036 19 6 -0.000078164 -0.000006368 -0.000022404 20 6 0.000080508 0.000028354 -0.000036674 21 1 -0.000006648 -0.000011288 0.000010079 22 1 0.000004345 0.000005371 0.000000642 23 1 0.000004179 -0.000001354 -0.000001678 24 1 0.000023853 -0.000029051 0.000021249 25 6 -0.000015910 0.000118785 0.000124015 26 8 0.000028011 -0.000008771 -0.000065911 27 6 0.000045454 -0.000041947 -0.000068220 28 1 0.000015796 0.000000512 0.000029539 29 1 0.000003874 0.000015624 0.000047492 30 1 -0.000009241 -0.000010186 -0.000028700 31 26 0.000059468 0.000020252 -0.000059970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178031 RMS 0.000039985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083319 RMS 0.000013002 Search for a local minimum. Step number 30 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -3.22D-07 DEPred=-2.60D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.56D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00096 0.00132 0.00334 0.00549 0.00926 Eigenvalues --- 0.01926 0.02306 0.02925 0.03009 0.03138 Eigenvalues --- 0.03182 0.03232 0.03313 0.03451 0.03476 Eigenvalues --- 0.03558 0.03593 0.03632 0.03699 0.03759 Eigenvalues --- 0.03767 0.03777 0.03820 0.03888 0.03920 Eigenvalues --- 0.04130 0.04141 0.04609 0.04728 0.04877 Eigenvalues --- 0.05356 0.05576 0.05898 0.07214 0.07247 Eigenvalues --- 0.07383 0.08020 0.08132 0.10497 0.11107 Eigenvalues --- 0.11682 0.12319 0.13185 0.13750 0.13982 Eigenvalues --- 0.15157 0.15712 0.15969 0.16002 0.16016 Eigenvalues --- 0.16240 0.16337 0.18382 0.21396 0.22924 Eigenvalues --- 0.24889 0.25065 0.25215 0.28792 0.29359 Eigenvalues --- 0.29823 0.30263 0.30758 0.33999 0.34271 Eigenvalues --- 0.34381 0.34535 0.34604 0.34687 0.34794 Eigenvalues --- 0.34813 0.34906 0.35027 0.35389 0.35700 Eigenvalues --- 0.36133 0.36136 0.36140 0.36166 0.36186 Eigenvalues --- 0.36215 0.36281 0.36291 0.37858 0.57943 Eigenvalues --- 0.93896 0.96401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.31142334D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.80530 -0.80530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00241949 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86376 0.00000 -0.00001 -0.00000 -0.00001 2.86375 R2 2.05619 0.00000 -0.00000 0.00000 -0.00000 2.05619 R3 2.06478 0.00000 0.00001 0.00000 0.00001 2.06478 R4 2.06711 -0.00000 -0.00000 0.00000 -0.00000 2.06711 R5 2.79724 -0.00000 0.00001 0.00000 0.00001 2.79725 R6 2.29983 -0.00000 -0.00000 -0.00000 -0.00000 2.29983 R7 2.71250 -0.00000 0.00001 -0.00000 0.00001 2.71251 R8 2.70531 -0.00000 0.00001 0.00000 0.00002 2.70533 R9 3.91929 0.00000 -0.00003 -0.00003 -0.00006 3.91923 R10 2.68020 0.00000 -0.00004 0.00001 -0.00003 2.68017 R11 2.03776 0.00000 -0.00000 0.00000 -0.00000 2.03776 R12 3.92570 0.00000 0.00005 -0.00001 0.00004 3.92574 R13 2.69174 0.00001 0.00002 0.00001 0.00003 2.69177 R14 2.03900 -0.00000 0.00000 -0.00000 0.00000 2.03900 R15 3.94849 0.00000 0.00002 -0.00000 0.00002 3.94851 R16 2.67694 -0.00001 -0.00000 -0.00001 -0.00001 2.67694 R17 2.03814 -0.00000 -0.00000 0.00000 -0.00000 2.03814 R18 3.94907 -0.00000 -0.00003 -0.00003 -0.00006 3.94901 R19 2.03649 -0.00000 0.00000 -0.00000 0.00000 2.03649 R20 3.92280 0.00000 -0.00003 -0.00003 -0.00006 3.92274 R21 2.71271 -0.00005 0.00014 -0.00009 0.00006 2.71277 R22 2.70547 -0.00003 0.00012 -0.00006 0.00006 2.70553 R23 2.79705 0.00006 -0.00015 -0.00012 -0.00027 2.79679 R24 3.91981 -0.00003 0.00013 -0.00017 -0.00004 3.91977 R25 2.68012 0.00003 -0.00009 0.00004 -0.00005 2.68007 R26 2.03782 -0.00002 0.00002 -0.00002 -0.00000 2.03782 R27 3.92558 -0.00001 -0.00006 -0.00001 -0.00008 3.92550 R28 2.69185 -0.00002 0.00007 -0.00002 0.00005 2.69190 R29 2.03899 -0.00000 -0.00000 -0.00000 -0.00000 2.03899 R30 3.94842 -0.00001 -0.00001 -0.00001 -0.00003 3.94840 R31 2.67680 0.00003 -0.00011 0.00004 -0.00007 2.67673 R32 2.03816 -0.00000 0.00001 -0.00000 0.00000 2.03816 R33 3.94899 0.00001 -0.00002 0.00001 -0.00001 3.94898 R34 2.03647 0.00001 -0.00000 0.00001 0.00000 2.03648 R35 3.92274 -0.00001 -0.00006 -0.00002 -0.00008 3.92267 R36 2.29993 -0.00004 0.00003 -0.00004 -0.00000 2.29993 R37 2.86355 0.00004 -0.00000 0.00009 0.00008 2.86363 R38 2.06492 -0.00002 0.00003 -0.00006 -0.00003 2.06488 R39 2.06708 -0.00001 -0.00001 0.00000 -0.00001 2.06706 R40 2.05622 -0.00001 0.00002 -0.00001 0.00001 2.05624 A1 1.90689 -0.00000 0.00002 0.00000 0.00002 1.90691 A2 1.94092 0.00000 -0.00001 0.00001 -0.00001 1.94091 A3 1.91924 -0.00000 -0.00001 -0.00001 -0.00001 1.91923 A4 1.91636 -0.00000 -0.00001 -0.00000 -0.00001 1.91635 A5 1.90707 -0.00000 0.00002 -0.00000 0.00002 1.90710 A6 1.87294 -0.00000 -0.00001 -0.00000 -0.00002 1.87292 A7 2.05663 0.00000 -0.00003 0.00001 -0.00002 2.05661 A8 2.11518 -0.00000 0.00001 0.00000 0.00002 2.11519 A9 2.11117 -0.00000 0.00001 -0.00001 0.00000 2.11117 A10 2.23677 -0.00000 0.00003 0.00003 0.00006 2.23682 A11 2.17149 0.00000 -0.00002 -0.00002 -0.00005 2.17144 A12 2.16952 -0.00000 0.00019 0.00009 0.00027 2.16979 A13 1.87462 0.00000 0.00000 -0.00000 0.00000 1.87462 A14 1.88441 -0.00000 -0.00001 0.00000 -0.00001 1.88440 A15 2.20358 0.00000 -0.00003 0.00001 -0.00002 2.20356 A16 2.19518 -0.00000 0.00004 -0.00001 0.00003 2.19521 A17 2.18524 -0.00000 0.00008 -0.00003 0.00004 2.18529 A18 1.88910 -0.00001 0.00003 -0.00001 0.00002 1.88912 A19 2.20073 0.00000 0.00006 -0.00001 0.00005 2.20078 A20 2.19289 0.00000 -0.00009 0.00002 -0.00008 2.19281 A21 2.17318 -0.00000 -0.00004 -0.00003 -0.00007 2.17310 A22 1.88843 0.00000 -0.00002 0.00000 -0.00002 1.88841 A23 2.19283 0.00000 -0.00005 0.00001 -0.00004 2.19279 A24 2.20141 -0.00000 0.00008 -0.00001 0.00007 2.20148 A25 2.17290 -0.00000 0.00010 0.00001 0.00011 2.17301 A26 1.88819 0.00000 0.00001 0.00000 0.00001 1.88820 A27 2.17499 -0.00000 -0.00004 -0.00001 -0.00004 2.17495 A28 2.21992 0.00000 0.00003 0.00000 0.00003 2.21995 A29 2.17505 -0.00000 -0.00004 -0.00000 -0.00004 2.17500 A30 1.87450 0.00002 -0.00009 0.00005 -0.00004 1.87446 A31 2.23674 -0.00002 0.00006 -0.00001 0.00005 2.23679 A32 2.17156 -0.00001 0.00001 -0.00001 -0.00001 2.17156 A33 2.16766 0.00002 -0.00053 0.00045 -0.00008 2.16758 A34 1.88448 -0.00001 0.00003 -0.00002 0.00000 1.88448 A35 2.20382 0.00000 0.00009 -0.00004 0.00005 2.20387 A36 2.19488 0.00001 -0.00011 0.00006 -0.00005 2.19483 A37 2.18545 -0.00001 0.00027 -0.00002 0.00025 2.18570 A38 1.88904 0.00000 0.00001 0.00001 0.00002 1.88906 A39 2.20065 0.00001 0.00001 0.00001 0.00001 2.20066 A40 2.19303 -0.00001 -0.00001 -0.00002 -0.00003 2.19300 A41 2.17344 -0.00000 0.00008 -0.00003 0.00006 2.17349 A42 1.88851 -0.00001 0.00001 -0.00003 -0.00002 1.88850 A43 2.19280 0.00000 -0.00005 0.00001 -0.00004 2.19276 A44 2.20135 0.00001 0.00003 0.00002 0.00005 2.20140 A45 2.17278 0.00001 -0.00008 -0.00002 -0.00011 2.17267 A46 1.88822 -0.00000 0.00004 -0.00000 0.00003 1.88825 A47 2.17491 0.00001 -0.00011 -0.00000 -0.00012 2.17479 A48 2.21998 -0.00000 0.00008 0.00000 0.00008 2.22006 A49 2.17500 0.00000 0.00001 0.00002 0.00003 2.17504 A50 2.11084 0.00008 -0.00004 0.00017 0.00013 2.11097 A51 2.05680 -0.00003 0.00001 -0.00004 -0.00003 2.05678 A52 2.11534 -0.00006 0.00002 -0.00013 -0.00011 2.11523 A53 1.94059 -0.00001 0.00000 0.00012 0.00012 1.94071 A54 1.92016 -0.00007 0.00013 -0.00034 -0.00021 1.91994 A55 1.90658 0.00005 -0.00013 0.00011 -0.00002 1.90656 A56 1.87250 0.00004 -0.00015 0.00020 0.00005 1.87255 A57 1.91625 -0.00002 0.00008 0.00001 0.00008 1.91633 A58 1.90736 0.00000 0.00008 -0.00010 -0.00003 1.90733 A59 1.17528 0.00000 -0.00001 0.00001 -0.00000 1.17528 A60 1.17442 -0.00000 0.00002 0.00001 0.00003 1.17445 A61 2.81021 0.00001 0.00149 0.00008 0.00157 2.81178 A62 2.18075 0.00001 0.00094 0.00003 0.00097 2.18172 A63 1.90736 0.00000 -0.00008 -0.00006 -0.00014 1.90722 A64 2.14728 -0.00001 -0.00109 -0.00013 -0.00121 2.14607 A65 2.74741 -0.00000 -0.00155 -0.00011 -0.00166 2.74575 A66 1.17123 0.00000 0.00001 0.00001 0.00002 1.17125 A67 1.18000 -0.00000 0.00000 0.00001 0.00001 1.18001 A68 2.18046 0.00001 0.00101 0.00010 0.00112 2.18158 A69 1.92742 0.00000 -0.00018 0.00005 -0.00013 1.92729 A70 2.18608 -0.00000 -0.00125 -0.00003 -0.00127 2.18481 A71 2.78818 -0.00001 -0.00165 -0.00010 -0.00175 2.78642 A72 2.78947 0.00000 0.00163 0.00011 0.00174 2.79121 A73 1.17069 0.00000 -0.00001 0.00001 0.00000 1.17069 A74 1.90683 0.00000 -0.00000 0.00008 0.00008 1.90691 A75 2.18576 -0.00001 -0.00119 0.00005 -0.00115 2.18462 A76 2.80478 -0.00000 -0.00175 0.00001 -0.00173 2.80304 A77 2.76230 0.00001 0.00173 0.00004 0.00177 2.76407 A78 2.15695 0.00000 0.00122 0.00007 0.00130 2.15825 A79 2.14673 0.00000 -0.00105 0.00002 -0.00103 2.14570 A80 2.78766 -0.00001 -0.00159 0.00002 -0.00157 2.78609 A81 2.76261 -0.00000 0.00171 -0.00004 0.00167 2.76428 A82 2.13741 0.00000 0.00125 -0.00003 0.00121 2.13862 A83 1.87336 0.00000 0.00014 -0.00000 0.00014 1.87349 A84 2.74715 -0.00000 -0.00150 -0.00004 -0.00155 2.74560 A85 2.78995 0.00002 0.00153 -0.00001 0.00153 2.79148 A86 2.15749 0.00000 0.00114 -0.00007 0.00108 2.15857 A87 1.87375 -0.00000 0.00012 -0.00011 0.00001 1.87376 A88 2.11991 -0.00000 -0.00099 -0.00008 -0.00107 2.11884 A89 1.17527 -0.00000 0.00001 0.00001 0.00002 1.17529 A90 1.17437 0.00000 0.00000 0.00002 0.00002 1.17439 A91 1.17125 0.00000 0.00001 0.00001 0.00002 1.17127 A92 1.18006 -0.00001 0.00004 -0.00001 0.00003 1.18009 A93 1.17074 -0.00000 0.00001 -0.00000 0.00000 1.17075 D1 -3.06450 0.00000 -0.00017 0.00002 -0.00015 -3.06465 D2 0.09878 -0.00000 -0.00013 0.00008 -0.00005 0.09873 D3 -0.94637 0.00000 -0.00018 0.00003 -0.00015 -0.94652 D4 2.21691 -0.00000 -0.00014 0.00008 -0.00005 2.21685 D5 1.12569 0.00000 -0.00021 0.00003 -0.00019 1.12551 D6 -1.99422 -0.00000 -0.00017 0.00008 -0.00009 -1.99430 D7 0.04964 -0.00000 0.00062 -0.00004 0.00057 0.05021 D8 -3.12210 -0.00001 0.00093 0.00008 0.00101 -3.12110 D9 1.62739 -0.00001 0.00082 0.00005 0.00087 1.62826 D10 -3.11358 -0.00000 0.00057 -0.00010 0.00047 -3.11311 D11 -0.00214 -0.00000 0.00088 0.00003 0.00091 -0.00123 D12 -1.53583 -0.00000 0.00078 -0.00001 0.00077 -1.53506 D13 3.12119 -0.00000 0.00024 0.00011 0.00035 3.12154 D14 -0.01687 0.00000 0.00018 0.00016 0.00034 -0.01653 D15 0.00566 -0.00000 -0.00002 -0.00000 -0.00002 0.00564 D16 -3.13239 0.00000 -0.00009 0.00005 -0.00004 -3.13243 D17 -3.12298 0.00000 -0.00022 -0.00010 -0.00031 -3.12330 D18 0.00514 0.00000 -0.00028 -0.00010 -0.00038 0.00475 D19 -0.00624 0.00000 0.00004 0.00001 0.00005 -0.00619 D20 3.12188 0.00000 -0.00002 0.00000 -0.00002 3.12186 D21 -2.80349 0.00000 -0.00004 -0.00003 -0.00007 -2.80356 D22 2.72294 -0.00000 -0.00004 -0.00004 -0.00008 2.72286 D23 -1.34812 0.00001 -0.00119 0.00018 -0.00101 -1.34912 D24 -0.74231 -0.00001 -0.00160 0.00003 -0.00157 -0.74389 D25 -0.01736 -0.00000 -0.00192 -0.00001 -0.00193 -0.01929 D26 0.71654 -0.00001 -0.00172 -0.00002 -0.00175 0.71479 D27 1.31804 0.00000 -0.00175 -0.00015 -0.00189 1.31615 D28 -0.00296 0.00000 -0.00000 -0.00000 -0.00001 -0.00297 D29 -3.11307 0.00000 0.00007 0.00005 0.00012 -3.11295 D30 3.13511 -0.00000 0.00006 -0.00006 0.00001 3.13512 D31 0.02500 -0.00000 0.00014 -0.00000 0.00013 0.02514 D32 -2.75741 0.00000 -0.00004 0.00001 -0.00002 -2.75744 D33 2.77115 0.00000 -0.00004 0.00001 -0.00003 2.77112 D34 -0.74636 0.00000 -0.00146 0.00002 -0.00143 -0.74779 D35 0.00581 -0.00001 -0.00173 0.00003 -0.00170 0.00411 D36 0.74250 0.00000 -0.00159 0.00009 -0.00150 0.74100 D37 1.38592 0.00000 -0.00194 0.00022 -0.00172 1.38420 D38 -1.39968 0.00000 -0.00125 -0.00008 -0.00133 -1.40101 D39 -0.00092 -0.00000 0.00003 0.00001 0.00004 -0.00088 D40 -3.10970 0.00000 -0.00013 -0.00001 -0.00013 -3.10984 D41 3.10937 -0.00000 -0.00004 -0.00004 -0.00009 3.10928 D42 0.00059 0.00000 -0.00020 -0.00006 -0.00026 0.00033 D43 2.76776 0.00000 0.00009 -0.00002 0.00007 2.76783 D44 -2.74839 0.00000 0.00010 -0.00002 0.00009 -2.74830 D45 -0.02444 -0.00000 -0.00154 -0.00008 -0.00162 -0.02606 D46 0.71324 -0.00001 -0.00118 -0.00005 -0.00123 0.71200 D47 1.30665 -0.00000 -0.00092 0.00017 -0.00075 1.30590 D48 -1.36486 -0.00001 -0.00115 -0.00033 -0.00148 -1.36634 D49 -0.76671 0.00000 -0.00132 -0.00012 -0.00143 -0.76814 D50 0.00446 -0.00000 -0.00004 -0.00001 -0.00005 0.00440 D51 -3.12322 0.00000 0.00002 -0.00000 0.00002 -3.12320 D52 3.11304 -0.00000 0.00011 0.00001 0.00012 3.11315 D53 -0.01464 -0.00000 0.00018 0.00001 0.00019 -0.01445 D54 -2.76572 0.00001 -0.00009 0.00001 -0.00008 -2.76580 D55 2.74852 0.00001 -0.00009 0.00001 -0.00007 2.74845 D56 0.69196 -0.00000 -0.00145 -0.00011 -0.00156 0.69040 D57 1.22722 -0.00001 -0.00046 -0.00015 -0.00062 1.22660 D58 -1.27832 0.00000 -0.00134 -0.00011 -0.00146 -1.27978 D59 -0.74591 -0.00001 -0.00158 -0.00013 -0.00171 -0.74762 D60 -0.03216 0.00000 -0.00184 -0.00011 -0.00195 -0.03411 D61 -2.73919 0.00000 0.00004 0.00001 0.00005 -2.73915 D62 2.78855 0.00000 0.00006 0.00001 0.00007 2.78862 D63 1.30222 -0.00001 -0.00088 -0.00025 -0.00113 1.30109 D64 -1.19512 -0.00000 -0.00122 0.00019 -0.00103 -1.19615 D65 -0.67260 0.00000 -0.00159 -0.00001 -0.00160 -0.67420 D66 0.03799 -0.00001 -0.00182 -0.00007 -0.00189 0.03611 D67 0.75621 0.00000 -0.00155 -0.00010 -0.00165 0.75455 D68 0.00607 -0.00000 0.00013 -0.00009 0.00004 0.00611 D69 -3.13248 0.00000 -0.00028 -0.00001 -0.00029 -3.13277 D70 3.11877 0.00003 -0.00069 0.00059 -0.00010 3.11867 D71 -0.01978 0.00003 -0.00110 0.00067 -0.00043 -0.02021 D72 -0.00667 0.00000 -0.00013 0.00010 -0.00003 -0.00670 D73 3.12163 0.00000 -0.00004 0.00006 0.00002 3.12166 D74 -3.12072 -0.00003 0.00065 -0.00055 0.00010 -3.12062 D75 0.00758 -0.00002 0.00074 -0.00059 0.00015 0.00774 D76 -3.11215 -0.00001 0.00109 -0.00057 0.00053 -3.11162 D77 0.05087 -0.00002 0.00129 -0.00051 0.00078 0.05166 D78 -0.00398 0.00002 0.00015 0.00022 0.00037 -0.00362 D79 -3.12415 0.00002 0.00035 0.00028 0.00063 -3.12352 D80 -1.53622 0.00001 0.00060 -0.00014 0.00046 -1.53576 D81 1.62681 -0.00000 0.00080 -0.00008 0.00072 1.62752 D82 -1.34630 -0.00001 -0.00136 -0.00026 -0.00162 -1.34792 D83 -0.74175 -0.00000 -0.00163 -0.00006 -0.00169 -0.74344 D84 -0.01707 -0.00000 -0.00192 -0.00003 -0.00195 -0.01902 D85 0.71658 0.00000 -0.00170 0.00002 -0.00168 0.71489 D86 1.31698 0.00001 -0.00160 0.00019 -0.00141 1.31557 D87 -2.80334 -0.00000 -0.00001 -0.00003 -0.00004 -2.80337 D88 2.72304 0.00001 -0.00003 -0.00001 -0.00005 2.72299 D89 -0.00319 0.00000 -0.00009 0.00005 -0.00004 -0.00323 D90 -3.11362 0.00000 -0.00016 0.00009 -0.00007 -3.11368 D91 3.13537 -0.00000 0.00032 -0.00003 0.00030 3.13567 D92 0.02495 -0.00000 0.00025 0.00001 0.00026 0.02521 D93 -0.74541 -0.00001 -0.00134 -0.00021 -0.00155 -0.74696 D94 0.00668 -0.00001 -0.00164 -0.00018 -0.00182 0.00486 D95 0.74345 -0.00001 -0.00151 -0.00015 -0.00166 0.74178 D96 1.38682 -0.00000 -0.00188 -0.00001 -0.00189 1.38493 D97 -1.39860 -0.00001 -0.00105 -0.00034 -0.00139 -1.39999 D98 -2.75711 0.00000 0.00011 -0.00005 0.00006 -2.75705 D99 2.77150 -0.00001 0.00015 -0.00007 0.00008 2.77158 D100 -0.00096 -0.00000 0.00001 0.00001 0.00002 -0.00094 D101 -3.10954 -0.00000 0.00013 0.00004 0.00018 -3.10937 D102 3.10964 -0.00000 0.00008 -0.00003 0.00005 3.10969 D103 0.00105 -0.00000 0.00020 0.00001 0.00021 0.00126 D104 -0.02437 -0.00001 -0.00161 -0.00011 -0.00172 -0.02609 D105 0.71356 -0.00001 -0.00134 -0.00014 -0.00148 0.71208 D106 1.30828 0.00000 -0.00129 -0.00027 -0.00155 1.30672 D107 -1.36620 -0.00000 -0.00107 0.00001 -0.00106 -1.36726 D108 -0.76685 -0.00001 -0.00134 -0.00009 -0.00143 -0.76827 D109 2.76770 0.00000 0.00003 -0.00001 0.00003 2.76772 D110 -2.74846 -0.00000 0.00006 -0.00001 0.00005 -2.74841 D111 0.00475 -0.00000 0.00008 -0.00007 0.00001 0.00476 D112 -3.12311 -0.00000 -0.00001 -0.00003 -0.00004 -3.12316 D113 3.11313 -0.00000 -0.00005 -0.00010 -0.00015 3.11297 D114 -0.01473 -0.00000 -0.00014 -0.00007 -0.00021 -0.01494 D115 0.69165 -0.00000 -0.00138 -0.00004 -0.00142 0.69023 D116 1.22743 -0.00001 -0.00052 -0.00023 -0.00076 1.22668 D117 -1.27976 0.00001 -0.00115 0.00026 -0.00089 -1.28065 D118 -0.74660 0.00000 -0.00151 0.00004 -0.00147 -0.74807 D119 -0.03257 -0.00000 -0.00175 -0.00001 -0.00177 -0.03434 D120 -2.76572 0.00000 -0.00006 0.00000 -0.00006 -2.76578 D121 2.74849 0.00001 -0.00010 0.00002 -0.00008 2.74841 D122 1.30089 -0.00001 -0.00066 0.00013 -0.00054 1.30035 D123 -1.19469 -0.00000 -0.00111 0.00011 -0.00100 -1.19569 D124 -0.67286 -0.00001 -0.00146 0.00008 -0.00139 -0.67425 D125 0.03758 -0.00000 -0.00172 0.00006 -0.00166 0.03592 D126 0.75560 -0.00000 -0.00141 0.00008 -0.00133 0.75427 D127 -2.73916 0.00001 0.00009 0.00003 0.00012 -2.73904 D128 2.78861 -0.00000 0.00012 0.00001 0.00013 2.78874 D129 -0.95227 0.00001 -0.00006 0.00185 0.00180 -0.95047 D130 1.11963 0.00001 -0.00016 0.00196 0.00180 1.12143 D131 -3.06984 0.00001 -0.00007 0.00169 0.00163 -3.06821 D132 2.21082 0.00000 0.00014 0.00191 0.00205 2.21287 D133 -2.00047 0.00000 0.00004 0.00202 0.00205 -1.99842 D134 0.09324 -0.00000 0.00013 0.00175 0.00188 0.09513 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009144 0.001800 NO RMS Displacement 0.002419 0.001200 NO Predicted change in Energy=-2.156104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112883 -0.074653 0.041237 2 6 0 -0.093568 -0.014983 1.555370 3 6 0 1.223529 -0.027295 2.230810 4 6 0 2.527692 -0.033235 1.631232 5 6 0 3.488777 -0.017876 2.674115 6 6 0 2.795993 0.001604 3.918566 7 6 0 1.404995 -0.000438 3.650607 8 1 0 0.602956 0.027173 4.369865 9 1 0 3.255879 0.044067 4.893218 10 1 0 4.560393 0.007119 2.550666 11 1 0 2.743851 -0.043875 0.574836 12 8 0 -1.126501 0.018617 2.198060 13 1 0 -1.138736 0.021006 -0.308631 14 1 0 0.501736 0.717307 -0.393382 15 1 0 0.297391 -1.029468 -0.300163 16 6 0 3.451027 3.377099 2.669415 17 6 0 2.479429 3.378530 1.612644 18 6 0 1.190179 3.367715 2.203494 19 6 0 1.348683 3.355184 3.619085 20 6 0 2.735134 3.356932 3.909122 21 1 0 3.197213 3.333619 4.882406 22 1 0 0.548051 3.316918 4.340741 23 1 0 0.249406 3.341605 1.675783 24 1 0 2.687622 3.384058 0.554578 25 6 0 4.926485 3.359219 2.554990 26 8 0 5.630897 3.328964 3.547031 27 6 0 5.529301 3.408841 1.165570 28 1 0 5.130427 2.611989 0.533195 29 1 0 5.282826 4.359782 0.684474 30 1 0 6.610661 3.313615 1.240304 31 26 0 2.269997 1.675750 2.783882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515432 0.000000 3 C 2.565632 1.480241 0.000000 4 C 3.082602 2.622421 1.435399 0.000000 5 C 4.461752 3.752971 2.308237 1.418283 0.000000 6 C 4.847789 3.732898 2.306946 2.303280 1.424425 7 C 3.916250 2.576028 1.431599 2.310714 2.301301 8 H 4.388600 2.899707 2.227921 3.347890 3.347470 9 H 5.907992 4.729007 3.350218 3.343170 2.232150 10 H 5.305038 4.759249 3.352335 2.231336 1.078993 11 H 2.906304 3.002204 2.248089 1.078337 2.227682 12 O 2.384954 1.217017 2.350706 3.698258 4.639908 13 H 1.088087 2.137328 3.468629 4.148338 5.505649 14 H 1.092636 2.165242 2.821667 2.960890 4.344243 15 H 1.093869 2.150589 2.875397 3.114002 4.478236 16 C 5.614568 5.031051 4.091946 3.682492 3.395189 17 C 4.594984 4.259052 3.682262 3.412157 3.698794 18 C 4.268867 3.675692 3.395283 3.699038 4.119134 19 C 5.167297 4.206784 3.658433 4.101586 4.104937 20 C 5.903178 4.991143 4.068743 4.089627 3.671859 21 H 6.783065 5.754263 4.714036 4.728012 4.024187 22 H 5.515916 4.389935 4.011463 4.741724 4.748301 23 H 3.804447 3.376213 3.550557 4.072114 4.772453 24 H 4.479847 4.504452 4.073162 3.586454 4.087474 25 C 6.595882 6.130694 5.028464 4.256322 3.672324 26 O 7.540969 6.922297 5.694014 4.960297 4.068415 27 C 6.725556 6.594784 5.610832 4.590684 4.264017 28 H 5.912053 5.935987 5.011144 3.870028 3.767591 29 H 7.013675 6.985888 6.173774 5.271215 5.132365 30 H 7.623921 7.491696 6.415915 5.293851 4.785479 31 Fe 4.032881 3.155037 2.073968 2.077411 2.089460 6 7 8 9 10 6 C 0.000000 7 C 1.416574 0.000000 8 H 2.239137 1.077664 0.000000 9 H 1.078539 2.229761 2.704105 0.000000 10 H 2.232552 3.341626 4.355593 2.681543 0.000000 11 H 3.344446 3.354816 4.357835 4.349521 2.684461 12 O 4.283268 2.918686 2.776298 5.144879 5.697826 13 H 5.775090 4.706017 4.992179 6.809729 6.376193 14 H 4.936471 4.205340 4.814048 5.998892 5.064038 15 H 5.010369 4.230163 4.797814 6.072589 5.232105 16 C 3.658335 4.068997 4.714344 4.011545 3.549868 17 C 4.101356 4.089636 4.728109 4.741697 4.071450 18 C 4.104975 3.672157 4.024577 4.748513 4.772051 19 C 3.664819 3.356243 3.492197 4.027942 4.760897 20 C 3.355894 3.620502 3.980674 3.494954 4.049472 21 H 3.491746 3.980616 4.233846 3.290093 4.284959 22 H 4.027752 3.495066 3.290332 4.283588 5.500730 23 H 4.761385 4.050255 4.285853 5.501321 5.519857 24 H 4.771704 4.762913 5.492807 5.504749 4.346879 25 C 4.203798 4.988843 5.752321 4.387308 3.372034 26 O 4.387031 5.380882 6.071167 4.271238 3.629515 27 C 5.163258 5.899872 6.780270 5.512306 3.798550 28 H 4.870773 5.515602 6.472967 5.396105 3.343721 29 H 5.969707 6.545764 7.365785 6.359830 4.790642 30 H 5.717884 6.625063 7.529101 5.940394 4.105309 31 Fe 2.089724 2.075824 2.830578 2.843177 2.843349 11 12 13 14 15 11 H 0.000000 12 O 4.197426 0.000000 13 H 3.982362 2.506722 0.000000 14 H 2.558109 3.139251 1.784143 0.000000 15 H 2.778881 3.060567 1.779333 1.761155 0.000000 16 C 4.073135 5.696958 6.418570 5.015331 6.179130 17 C 3.586059 4.963311 5.296734 3.875245 5.277364 18 C 4.087220 4.072283 4.789058 3.773908 5.138150 19 C 4.771536 4.390732 5.721097 4.876024 5.974186 20 C 4.762670 5.383707 6.627572 5.519713 6.549899 21 H 5.492556 6.073669 7.531316 6.476468 7.369160 22 H 5.504409 4.274809 5.943479 5.401116 6.363324 23 H 4.346932 3.634301 4.109893 3.351426 4.797181 24 H 3.428454 5.345536 5.166843 3.576071 5.091463 25 C 4.501772 6.922836 7.492056 5.937255 6.988632 26 O 5.342754 7.644641 8.463844 6.975378 7.889431 27 C 4.475371 7.540514 7.623216 5.911945 7.015685 28 H 3.570867 6.974704 6.835515 5.086565 6.108431 29 H 5.084349 7.887719 7.813302 6.106408 7.407299 30 H 5.164088 8.463922 8.561170 6.835840 7.816187 31 Fe 2.839284 3.824326 4.890938 3.760368 4.552001 16 17 18 19 20 16 C 0.000000 17 C 1.435538 0.000000 18 C 2.308377 1.418233 0.000000 19 C 2.306990 2.303245 1.424493 0.000000 20 C 1.431706 2.310770 2.301341 1.416464 0.000000 21 H 2.227923 3.347921 3.347525 2.239087 1.077657 22 H 3.350257 3.343132 2.232205 1.078547 2.229626 23 H 3.352452 2.231222 1.078987 2.232715 3.341688 24 H 2.248416 1.078369 2.227448 3.344368 3.354990 25 C 1.479997 2.622303 3.752813 3.732691 2.575985 26 O 2.350396 3.698115 4.639673 4.282900 2.918447 27 C 2.565499 3.082615 4.461722 4.847699 3.916267 28 H 2.822980 2.963205 4.345868 4.937271 4.205859 29 H 2.874220 3.111814 4.476759 5.009854 4.230224 30 H 3.468382 4.148485 5.505659 5.774837 4.705759 31 Fe 2.074253 2.077286 2.089402 2.089709 2.075787 21 22 23 24 25 21 H 0.000000 22 H 2.704023 0.000000 23 H 4.355693 2.681754 0.000000 24 H 4.358019 4.349403 2.683989 0.000000 25 C 2.899639 4.728783 4.759031 3.002462 0.000000 26 O 2.775980 5.144458 5.697558 4.197700 1.217069 27 C 4.388527 5.907878 5.304915 2.906728 1.515368 28 H 4.813907 5.999375 5.065788 2.562000 2.165087 29 H 4.798482 6.072392 5.230170 2.775607 2.151031 30 H 4.991686 6.809402 6.376204 3.983142 2.137037 31 Fe 2.830559 2.842946 2.843544 2.839458 3.153314 26 27 28 29 30 26 O 0.000000 27 C 2.384966 0.000000 28 H 3.138110 1.092690 0.000000 29 H 3.062348 1.093843 1.760935 0.000000 30 H 2.506225 1.088114 1.784202 1.779482 0.000000 31 Fe 3.822455 4.030583 3.758217 4.548481 4.889437 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.354639 -0.234712 1.894452 2 6 0 -3.063858 -0.109430 0.412466 3 6 0 -1.912323 0.725299 0.002211 4 6 0 -0.970092 1.410355 0.840824 5 6 0 -0.028242 2.058789 0.001790 6 6 0 -0.372086 1.781162 -1.352344 7 6 0 -1.526174 0.959732 -1.356245 8 1 0 -2.035989 0.556629 -2.215871 9 1 0 0.174606 2.114009 -2.220438 10 1 0 0.822030 2.637077 0.328663 11 1 0 -0.971664 1.428849 1.919001 12 8 0 -3.766666 -0.657486 -0.416284 13 1 0 -4.173518 -0.935962 2.041474 14 1 0 -2.472982 -0.575042 2.442821 15 1 0 -3.636199 0.739942 2.303504 16 6 0 1.913456 -0.726335 0.015928 17 6 0 0.970762 -1.395930 0.866656 18 6 0 0.029312 -2.059772 0.039389 19 6 0 0.373578 -1.806847 -1.319540 20 6 0 1.527376 -0.985400 -1.338180 21 1 0 2.037383 -0.597915 -2.204836 22 1 0 -0.173009 -2.155274 -2.181576 23 1 0 -0.820678 -2.632460 0.376670 24 1 0 0.971960 -1.395323 1.945024 25 6 0 3.062601 0.118419 0.411210 26 8 0 3.764988 0.651945 -0.427395 27 6 0 3.351737 0.272843 1.890701 28 1 0 2.469834 0.625614 2.430859 29 1 0 3.631045 -0.693570 2.320262 30 1 0 4.171438 0.975851 2.024348 31 26 0 0.000412 -0.003736 -0.331399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8827769 0.3442596 0.3340638 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.1223706726 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.35D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000298 0.000015 0.000068 Ang= 0.04 deg. 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. SCF Done: E(RB3LYP) = -1956.30582228 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000554 0.000014823 -0.000002040 2 6 0.000003209 -0.000001092 -0.000002157 3 6 -0.000006806 -0.000012712 0.000026228 4 6 -0.000032691 -0.000031838 0.000003589 5 6 0.000014606 0.000013753 0.000021168 6 6 -0.000005624 -0.000013770 -0.000001299 7 6 -0.000000668 0.000019454 0.000005023 8 1 0.000004064 -0.000002986 0.000005559 9 1 -0.000009664 0.000013643 0.000002399 10 1 -0.000004006 -0.000012074 -0.000019973 11 1 0.000004888 0.000014655 -0.000001638 12 8 -0.000001019 0.000001100 0.000000386 13 1 -0.000002274 0.000003198 0.000000212 14 1 -0.000000641 0.000001898 -0.000001872 15 1 -0.000004089 0.000002441 -0.000000203 16 6 -0.000249197 -0.000186321 -0.000020246 17 6 0.000081432 0.000092113 0.000011114 18 6 -0.000018556 0.000015872 0.000069809 19 6 -0.000092298 -0.000015280 -0.000032101 20 6 0.000116319 0.000033926 -0.000037831 21 1 -0.000014227 -0.000015516 0.000012724 22 1 0.000007071 0.000010669 0.000002236 23 1 0.000004467 -0.000001263 -0.000003132 24 1 0.000028080 -0.000041982 0.000022849 25 6 0.000062397 0.000137634 0.000072772 26 8 0.000024205 -0.000014236 -0.000039594 27 6 0.000039328 -0.000057477 -0.000045585 28 1 0.000019076 -0.000001132 0.000022865 29 1 0.000003795 0.000021252 0.000039095 30 1 -0.000014134 -0.000006197 -0.000031261 31 26 0.000042404 0.000017446 -0.000079097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249197 RMS 0.000046776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123046 RMS 0.000014289 Search for a local minimum. Step number 31 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -3.00D-07 DEPred=-2.16D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.35D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00082 0.00104 0.00328 0.00544 0.00894 Eigenvalues --- 0.01653 0.02319 0.02914 0.03016 0.03137 Eigenvalues --- 0.03172 0.03238 0.03310 0.03465 0.03483 Eigenvalues --- 0.03552 0.03592 0.03631 0.03699 0.03755 Eigenvalues --- 0.03769 0.03788 0.03819 0.03888 0.03949 Eigenvalues --- 0.04133 0.04215 0.04582 0.04740 0.04921 Eigenvalues --- 0.05352 0.05585 0.05889 0.07183 0.07219 Eigenvalues --- 0.07383 0.08016 0.08144 0.10523 0.11115 Eigenvalues --- 0.11669 0.12374 0.13164 0.13787 0.13983 Eigenvalues --- 0.15101 0.15687 0.15978 0.16003 0.16018 Eigenvalues --- 0.16205 0.16342 0.17497 0.21974 0.22908 Eigenvalues --- 0.24878 0.25046 0.25399 0.28273 0.28886 Eigenvalues --- 0.29441 0.30249 0.30756 0.33563 0.34174 Eigenvalues --- 0.34380 0.34534 0.34567 0.34665 0.34791 Eigenvalues --- 0.34813 0.34919 0.35027 0.35289 0.35524 Eigenvalues --- 0.36134 0.36136 0.36140 0.36166 0.36182 Eigenvalues --- 0.36211 0.36243 0.36289 0.37667 0.62056 Eigenvalues --- 0.95504 0.96422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.93209858D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.70443 -1.90490 0.20047 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00359379 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86375 0.00000 -0.00001 0.00000 -0.00001 2.86374 R2 2.05619 0.00000 -0.00000 0.00000 0.00000 2.05619 R3 2.06478 0.00000 0.00001 -0.00000 0.00001 2.06479 R4 2.06711 -0.00000 -0.00000 0.00000 -0.00000 2.06711 R5 2.79725 -0.00000 0.00001 -0.00001 0.00001 2.79726 R6 2.29983 -0.00000 -0.00001 0.00000 -0.00001 2.29982 R7 2.71251 -0.00000 0.00002 -0.00001 0.00001 2.71252 R8 2.70533 -0.00001 0.00002 -0.00000 0.00002 2.70535 R9 3.91923 -0.00000 -0.00009 0.00001 -0.00008 3.91915 R10 2.68017 0.00000 -0.00004 0.00001 -0.00003 2.68013 R11 2.03776 0.00000 -0.00000 0.00000 -0.00000 2.03776 R12 3.92574 0.00000 0.00006 0.00001 0.00006 3.92580 R13 2.69177 0.00001 0.00005 0.00001 0.00006 2.69183 R14 2.03900 -0.00000 0.00000 -0.00000 -0.00000 2.03900 R15 3.94851 0.00000 0.00002 -0.00001 0.00001 3.94852 R16 2.67694 -0.00001 -0.00001 -0.00001 -0.00002 2.67691 R17 2.03814 -0.00000 -0.00000 0.00000 -0.00000 2.03814 R18 3.94901 -0.00000 -0.00010 0.00000 -0.00009 3.94891 R19 2.03649 -0.00000 0.00000 -0.00000 0.00000 2.03649 R20 3.92274 0.00000 -0.00010 0.00001 -0.00009 3.92264 R21 2.71277 -0.00006 0.00006 -0.00009 -0.00002 2.71275 R22 2.70553 -0.00004 0.00007 -0.00006 0.00001 2.70554 R23 2.79679 0.00012 -0.00042 0.00021 -0.00021 2.79658 R24 3.91977 -0.00002 -0.00011 -0.00011 -0.00022 3.91955 R25 2.68007 0.00004 -0.00006 0.00005 -0.00001 2.68006 R26 2.03782 -0.00002 -0.00001 -0.00001 -0.00002 2.03780 R27 3.92550 -0.00001 -0.00012 0.00005 -0.00008 3.92543 R28 2.69190 -0.00003 0.00007 -0.00003 0.00003 2.69193 R29 2.03899 -0.00000 -0.00000 0.00000 -0.00000 2.03899 R30 3.94840 -0.00001 -0.00004 0.00001 -0.00003 3.94837 R31 2.67673 0.00004 -0.00009 0.00006 -0.00003 2.67670 R32 2.03816 -0.00000 0.00000 -0.00000 -0.00000 2.03816 R33 3.94898 0.00001 -0.00001 -0.00000 -0.00002 3.94896 R34 2.03648 0.00000 0.00001 0.00000 0.00001 2.03649 R35 3.92267 -0.00000 -0.00011 0.00001 -0.00011 3.92256 R36 2.29993 -0.00002 -0.00002 -0.00002 -0.00004 2.29989 R37 2.86363 0.00003 0.00014 -0.00004 0.00010 2.86373 R38 2.06488 -0.00002 -0.00006 -0.00001 -0.00007 2.06481 R39 2.06706 0.00000 -0.00002 0.00002 0.00000 2.06707 R40 2.05624 -0.00002 0.00002 -0.00002 0.00000 2.05624 A1 1.90691 -0.00000 0.00003 -0.00001 0.00003 1.90694 A2 1.94091 0.00000 -0.00001 0.00002 0.00001 1.94092 A3 1.91923 -0.00000 -0.00002 -0.00001 -0.00003 1.91920 A4 1.91635 -0.00000 -0.00002 0.00001 -0.00001 1.91634 A5 1.90710 -0.00000 0.00004 -0.00001 0.00002 1.90712 A6 1.87292 -0.00000 -0.00002 0.00000 -0.00002 1.87290 A7 2.05661 0.00001 -0.00003 0.00001 -0.00002 2.05659 A8 2.11519 -0.00000 0.00002 -0.00000 0.00002 2.11521 A9 2.11117 -0.00000 0.00000 -0.00000 0.00000 2.11117 A10 2.23682 -0.00000 0.00009 -0.00000 0.00008 2.23691 A11 2.17144 -0.00000 -0.00008 0.00001 -0.00007 2.17137 A12 2.16979 -0.00001 0.00042 -0.00003 0.00039 2.17018 A13 1.87462 0.00000 0.00000 -0.00000 -0.00000 1.87462 A14 1.88440 0.00000 -0.00001 0.00001 -0.00001 1.88440 A15 2.20356 0.00000 -0.00003 0.00001 -0.00001 2.20355 A16 2.19521 -0.00000 0.00004 -0.00002 0.00002 2.19523 A17 2.18529 -0.00001 0.00006 -0.00007 -0.00002 2.18527 A18 1.88912 -0.00001 0.00003 -0.00001 0.00002 1.88915 A19 2.20078 0.00000 0.00007 -0.00004 0.00002 2.20080 A20 2.19281 0.00000 -0.00011 0.00006 -0.00005 2.19276 A21 2.17310 0.00000 -0.00011 0.00006 -0.00005 2.17305 A22 1.88841 0.00000 -0.00003 0.00000 -0.00003 1.88838 A23 2.19279 0.00000 -0.00006 0.00003 -0.00003 2.19276 A24 2.20148 -0.00001 0.00010 -0.00003 0.00006 2.20154 A25 2.17301 -0.00001 0.00016 -0.00006 0.00010 2.17311 A26 1.88820 0.00000 0.00001 0.00001 0.00002 1.88821 A27 2.17495 -0.00000 -0.00007 0.00002 -0.00005 2.17490 A28 2.21995 -0.00000 0.00005 -0.00002 0.00003 2.21998 A29 2.17500 -0.00000 -0.00006 0.00002 -0.00004 2.17496 A30 1.87446 0.00003 -0.00005 0.00006 0.00000 1.87446 A31 2.23679 -0.00002 0.00007 -0.00001 0.00005 2.23684 A32 2.17156 -0.00001 -0.00001 -0.00002 -0.00004 2.17152 A33 2.16758 0.00002 -0.00000 0.00048 0.00048 2.16806 A34 1.88448 -0.00001 0.00000 -0.00002 -0.00002 1.88447 A35 2.20387 0.00000 0.00006 -0.00003 0.00003 2.20390 A36 2.19483 0.00001 -0.00006 0.00005 -0.00001 2.19482 A37 2.18570 -0.00001 0.00036 -0.00019 0.00017 2.18588 A38 1.88906 0.00000 0.00003 0.00000 0.00003 1.88910 A39 2.20066 0.00001 0.00002 -0.00001 0.00000 2.20067 A40 2.19300 -0.00001 -0.00005 0.00001 -0.00004 2.19296 A41 2.17349 -0.00000 0.00007 -0.00003 0.00004 2.17354 A42 1.88850 -0.00001 -0.00003 -0.00001 -0.00004 1.88845 A43 2.19276 0.00000 -0.00005 0.00003 -0.00002 2.19274 A44 2.20140 0.00001 0.00007 -0.00001 0.00006 2.20146 A45 2.17267 0.00001 -0.00016 0.00004 -0.00013 2.17254 A46 1.88825 -0.00001 0.00005 -0.00002 0.00003 1.88828 A47 2.17479 0.00001 -0.00017 0.00007 -0.00010 2.17469 A48 2.22006 -0.00000 0.00012 -0.00004 0.00008 2.22014 A49 2.17504 0.00000 0.00005 -0.00001 0.00005 2.17508 A50 2.11097 0.00006 0.00023 -0.00002 0.00022 2.11119 A51 2.05678 -0.00002 -0.00005 -0.00005 -0.00010 2.05668 A52 2.11523 -0.00004 -0.00019 0.00007 -0.00013 2.11511 A53 1.94071 -0.00001 0.00021 -0.00000 0.00021 1.94092 A54 1.91994 -0.00006 -0.00039 -0.00007 -0.00046 1.91948 A55 1.90656 0.00005 0.00001 0.00009 0.00010 1.90666 A56 1.87255 0.00004 0.00012 0.00003 0.00015 1.87269 A57 1.91633 -0.00002 0.00012 -0.00002 0.00011 1.91644 A58 1.90733 -0.00000 -0.00006 -0.00004 -0.00010 1.90723 A59 1.17528 -0.00000 -0.00000 0.00000 0.00000 1.17528 A60 1.17445 -0.00000 0.00004 -0.00000 0.00004 1.17449 A61 2.81178 0.00001 0.00230 0.00003 0.00233 2.81411 A62 2.18172 0.00001 0.00142 0.00005 0.00147 2.18319 A63 1.90722 0.00000 -0.00022 0.00003 -0.00019 1.90703 A64 2.14607 -0.00001 -0.00180 -0.00001 -0.00181 2.14426 A65 2.74575 0.00000 -0.00244 -0.00001 -0.00245 2.74330 A66 1.17125 -0.00000 0.00002 -0.00000 0.00002 1.17127 A67 1.18001 -0.00000 0.00002 -0.00001 0.00001 1.18002 A68 2.18158 0.00001 0.00165 0.00001 0.00166 2.18324 A69 1.92729 0.00000 -0.00017 0.00001 -0.00016 1.92713 A70 2.18481 0.00000 -0.00186 -0.00001 -0.00186 2.18295 A71 2.78642 -0.00001 -0.00258 -0.00003 -0.00260 2.78382 A72 2.79121 -0.00000 0.00256 0.00001 0.00257 2.79378 A73 1.17069 -0.00000 0.00001 0.00000 0.00001 1.17070 A74 1.90691 0.00000 0.00014 -0.00003 0.00011 1.90702 A75 2.18462 -0.00001 -0.00166 -0.00005 -0.00170 2.18292 A76 2.80304 0.00000 -0.00252 -0.00004 -0.00256 2.80048 A77 2.76407 0.00001 0.00259 0.00003 0.00262 2.76669 A78 2.15825 -0.00000 0.00191 -0.00000 0.00191 2.16016 A79 2.14570 0.00000 -0.00150 -0.00004 -0.00154 2.14417 A80 2.78609 -0.00001 -0.00228 -0.00007 -0.00234 2.78375 A81 2.76428 -0.00000 0.00241 0.00005 0.00246 2.76674 A82 2.13862 0.00000 0.00176 0.00003 0.00180 2.14042 A83 1.87349 0.00000 0.00020 -0.00001 0.00020 1.87370 A84 2.74560 -0.00000 -0.00226 -0.00004 -0.00230 2.74330 A85 2.79148 0.00002 0.00222 0.00007 0.00229 2.79377 A86 2.15857 0.00000 0.00156 0.00005 0.00161 2.16018 A87 1.87376 -0.00000 -0.00001 0.00002 0.00002 1.87378 A88 2.11884 0.00000 -0.00157 -0.00001 -0.00158 2.11726 A89 1.17529 -0.00000 0.00003 -0.00000 0.00002 1.17531 A90 1.17439 0.00000 0.00004 0.00001 0.00005 1.17444 A91 1.17127 0.00000 0.00004 -0.00000 0.00004 1.17131 A92 1.18009 -0.00001 0.00005 -0.00002 0.00003 1.18012 A93 1.17075 -0.00000 0.00001 -0.00000 0.00000 1.17075 D1 -3.06465 0.00000 -0.00021 0.00018 -0.00003 -3.06468 D2 0.09873 -0.00000 -0.00005 0.00009 0.00004 0.09877 D3 -0.94652 0.00000 -0.00022 0.00020 -0.00002 -0.94654 D4 2.21685 -0.00000 -0.00006 0.00011 0.00005 2.21690 D5 1.12551 0.00000 -0.00026 0.00021 -0.00006 1.12545 D6 -1.99430 -0.00000 -0.00010 0.00012 0.00001 -1.99429 D7 0.05021 -0.00000 0.00082 -0.00027 0.00055 0.05076 D8 -3.12110 -0.00001 0.00149 -0.00031 0.00118 -3.11992 D9 1.62826 -0.00001 0.00128 -0.00030 0.00099 1.62925 D10 -3.11311 0.00000 0.00066 -0.00018 0.00048 -3.11263 D11 -0.00123 -0.00001 0.00133 -0.00023 0.00111 -0.00013 D12 -1.53506 -0.00000 0.00113 -0.00021 0.00092 -1.53414 D13 3.12154 -0.00001 0.00054 -0.00005 0.00049 3.12203 D14 -0.01653 0.00000 0.00053 0.00005 0.00058 -0.01595 D15 0.00564 -0.00000 -0.00004 -0.00001 -0.00005 0.00559 D16 -3.13243 0.00001 -0.00004 0.00008 0.00004 -3.13239 D17 -3.12330 0.00001 -0.00048 0.00004 -0.00044 -3.12374 D18 0.00475 0.00001 -0.00058 0.00006 -0.00052 0.00424 D19 -0.00619 0.00000 0.00007 0.00000 0.00007 -0.00612 D20 3.12186 0.00000 -0.00003 0.00003 -0.00000 3.12186 D21 -2.80356 0.00000 -0.00011 0.00001 -0.00011 -2.80367 D22 2.72286 -0.00000 -0.00013 0.00001 -0.00012 2.72274 D23 -1.34912 0.00001 -0.00142 -0.00010 -0.00152 -1.35064 D24 -0.74389 -0.00001 -0.00228 -0.00005 -0.00234 -0.74623 D25 -0.01929 0.00000 -0.00281 -0.00004 -0.00285 -0.02214 D26 0.71479 -0.00001 -0.00255 -0.00003 -0.00259 0.71220 D27 1.31615 0.00001 -0.00279 0.00002 -0.00277 1.31338 D28 -0.00297 0.00000 -0.00001 0.00002 0.00001 -0.00296 D29 -3.11295 -0.00000 0.00019 -0.00007 0.00012 -3.11284 D30 3.13512 -0.00001 -0.00001 -0.00008 -0.00008 3.13504 D31 0.02514 -0.00001 0.00019 -0.00017 0.00002 0.02516 D32 -2.75744 0.00000 -0.00003 0.00002 -0.00001 -2.75745 D33 2.77112 0.00000 -0.00004 0.00002 -0.00002 2.77111 D34 -0.74779 0.00000 -0.00208 -0.00003 -0.00211 -0.74990 D35 0.00411 -0.00001 -0.00247 -0.00005 -0.00253 0.00158 D36 0.74100 0.00000 -0.00217 -0.00004 -0.00221 0.73879 D37 1.38420 0.00000 -0.00244 -0.00004 -0.00248 1.38172 D38 -1.40101 0.00000 -0.00195 -0.00002 -0.00197 -1.40298 D39 -0.00088 -0.00000 0.00006 -0.00002 0.00004 -0.00084 D40 -3.10984 0.00000 -0.00020 0.00006 -0.00013 -3.10997 D41 3.10928 0.00000 -0.00014 0.00007 -0.00007 3.10922 D42 0.00033 0.00001 -0.00039 0.00015 -0.00024 0.00009 D43 2.76783 0.00000 0.00010 -0.00006 0.00004 2.76786 D44 -2.74830 0.00000 0.00012 -0.00007 0.00006 -2.74824 D45 -0.02606 -0.00000 -0.00238 -0.00010 -0.00248 -0.02854 D46 0.71200 -0.00002 -0.00181 -0.00013 -0.00194 0.71006 D47 1.30590 -0.00001 -0.00106 -0.00019 -0.00125 1.30465 D48 -1.36634 -0.00001 -0.00223 -0.00004 -0.00228 -1.36862 D49 -0.76814 0.00000 -0.00211 -0.00008 -0.00218 -0.77033 D50 0.00440 -0.00000 -0.00008 0.00001 -0.00007 0.00433 D51 -3.12320 0.00000 0.00003 -0.00002 0.00001 -3.12319 D52 3.11315 -0.00001 0.00017 -0.00007 0.00010 3.11325 D53 -0.01445 -0.00000 0.00028 -0.00010 0.00018 -0.01427 D54 -2.76580 0.00001 -0.00011 0.00004 -0.00007 -2.76586 D55 2.74845 0.00001 -0.00011 0.00005 -0.00006 2.74839 D56 0.69040 -0.00000 -0.00230 0.00003 -0.00227 0.68813 D57 1.22660 -0.00001 -0.00094 -0.00001 -0.00095 1.22564 D58 -1.27978 0.00001 -0.00215 0.00008 -0.00207 -1.28185 D59 -0.74762 -0.00001 -0.00252 0.00002 -0.00249 -0.75011 D60 -0.03411 0.00001 -0.00286 0.00003 -0.00283 -0.03694 D61 -2.73915 0.00000 0.00007 -0.00002 0.00005 -2.73910 D62 2.78862 0.00000 0.00010 -0.00003 0.00007 2.78869 D63 1.30109 -0.00001 -0.00170 0.00003 -0.00168 1.29941 D64 -1.19615 -0.00000 -0.00146 -0.00006 -0.00151 -1.19767 D65 -0.67420 0.00000 -0.00233 -0.00004 -0.00237 -0.67657 D66 0.03611 -0.00001 -0.00276 -0.00006 -0.00282 0.03329 D67 0.75455 0.00000 -0.00243 -0.00002 -0.00245 0.75210 D68 0.00611 -0.00000 0.00004 -0.00009 -0.00005 0.00606 D69 -3.13277 0.00001 -0.00043 0.00020 -0.00022 -3.13299 D70 3.11867 0.00003 0.00001 0.00062 0.00063 3.11930 D71 -0.02021 0.00004 -0.00046 0.00092 0.00046 -0.01975 D72 -0.00670 0.00000 -0.00002 0.00009 0.00007 -0.00663 D73 3.12166 0.00000 0.00005 0.00003 0.00008 3.12174 D74 -3.12062 -0.00003 0.00000 -0.00059 -0.00058 -3.12120 D75 0.00774 -0.00003 0.00008 -0.00064 -0.00057 0.00717 D76 -3.11162 -0.00001 0.00063 -0.00056 0.00007 -3.11155 D77 0.05166 -0.00002 0.00101 -0.00064 0.00037 0.05203 D78 -0.00362 0.00002 0.00059 0.00027 0.00086 -0.00276 D79 -3.12352 0.00001 0.00098 0.00018 0.00116 -3.12236 D80 -1.53576 0.00001 0.00063 -0.00009 0.00054 -1.53522 D81 1.62752 -0.00001 0.00102 -0.00018 0.00084 1.62836 D82 -1.34792 -0.00001 -0.00242 0.00003 -0.00240 -1.35032 D83 -0.74344 -0.00000 -0.00248 -0.00004 -0.00252 -0.74596 D84 -0.01902 -0.00000 -0.00285 -0.00006 -0.00290 -0.02192 D85 0.71489 0.00000 -0.00245 -0.00006 -0.00251 0.71238 D86 1.31557 0.00001 -0.00201 -0.00012 -0.00213 1.31344 D87 -2.80337 -0.00000 -0.00006 -0.00002 -0.00008 -2.80346 D88 2.72299 0.00001 -0.00007 -0.00001 -0.00008 2.72291 D89 -0.00323 0.00000 -0.00004 0.00006 0.00002 -0.00321 D90 -3.11368 0.00000 -0.00007 0.00009 0.00001 -3.11367 D91 3.13567 -0.00001 0.00042 -0.00024 0.00019 3.13586 D92 0.02521 -0.00001 0.00039 -0.00021 0.00018 0.02540 D93 -0.74696 -0.00001 -0.00231 -0.00007 -0.00238 -0.74934 D94 0.00486 -0.00001 -0.00269 -0.00008 -0.00277 0.00208 D95 0.74178 -0.00000 -0.00246 -0.00006 -0.00252 0.73927 D96 1.38493 -0.00000 -0.00275 -0.00006 -0.00281 1.38212 D97 -1.39999 -0.00001 -0.00211 -0.00007 -0.00218 -1.40217 D98 -2.75705 0.00000 0.00007 -0.00005 0.00002 -2.75702 D99 2.77158 -0.00001 0.00010 -0.00007 0.00003 2.77161 D100 -0.00094 -0.00000 0.00003 -0.00000 0.00002 -0.00092 D101 -3.10937 -0.00000 0.00027 -0.00006 0.00021 -3.10916 D102 3.10969 -0.00000 0.00006 -0.00003 0.00003 3.10972 D103 0.00126 -0.00000 0.00030 -0.00009 0.00021 0.00148 D104 -0.02609 -0.00001 -0.00253 -0.00006 -0.00259 -0.02867 D105 0.71208 -0.00001 -0.00219 -0.00004 -0.00223 0.70984 D106 1.30672 0.00000 -0.00233 0.00005 -0.00228 1.30444 D107 -1.36726 -0.00000 -0.00153 -0.00011 -0.00164 -1.36890 D108 -0.76827 -0.00001 -0.00210 -0.00006 -0.00216 -0.77043 D109 2.76772 0.00000 0.00003 -0.00003 0.00000 2.76772 D110 -2.74841 -0.00001 0.00007 -0.00004 0.00003 -2.74837 D111 0.00476 -0.00000 -0.00000 -0.00006 -0.00006 0.00470 D112 -3.12316 -0.00000 -0.00007 0.00000 -0.00007 -3.12323 D113 3.11297 0.00000 -0.00025 0.00001 -0.00024 3.11273 D114 -0.01494 0.00000 -0.00032 0.00006 -0.00026 -0.01520 D115 0.69023 -0.00000 -0.00208 -0.00001 -0.00209 0.68814 D116 1.22668 -0.00001 -0.00116 0.00002 -0.00114 1.22554 D117 -1.28065 0.00001 -0.00124 -0.00006 -0.00129 -1.28194 D118 -0.74807 0.00000 -0.00213 -0.00002 -0.00215 -0.75022 D119 -0.03434 -0.00000 -0.00257 -0.00002 -0.00260 -0.03693 D120 -2.76578 0.00000 -0.00008 0.00003 -0.00005 -2.76584 D121 2.74841 0.00002 -0.00011 0.00005 -0.00006 2.74834 D122 1.30035 -0.00001 -0.00075 -0.00013 -0.00089 1.29946 D123 -1.19569 -0.00000 -0.00143 -0.00008 -0.00151 -1.19719 D124 -0.67425 -0.00001 -0.00200 -0.00012 -0.00211 -0.67636 D125 0.03592 -0.00000 -0.00240 -0.00012 -0.00252 0.03340 D126 0.75427 -0.00001 -0.00192 -0.00012 -0.00204 0.75223 D127 -2.73904 0.00001 0.00018 -0.00005 0.00013 -2.73891 D128 2.78874 -0.00001 0.00019 -0.00006 0.00013 2.78887 D129 -0.95047 0.00001 0.00308 -0.00001 0.00307 -0.94739 D130 1.12143 0.00001 0.00311 -0.00002 0.00309 1.12452 D131 -3.06821 0.00001 0.00279 -0.00005 0.00274 -3.06547 D132 2.21287 -0.00000 0.00346 -0.00009 0.00337 2.21624 D133 -1.99842 0.00000 0.00349 -0.00010 0.00339 -1.99503 D134 0.09513 -0.00001 0.00317 -0.00013 0.00304 0.09817 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.013157 0.001800 NO RMS Displacement 0.003593 0.001200 NO Predicted change in Energy=-2.945656D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118292 -0.076854 0.044472 2 6 0 -0.095620 -0.015670 1.558492 3 6 0 1.222988 -0.027369 2.230998 4 6 0 2.525865 -0.033349 1.628620 5 6 0 3.489169 -0.017921 2.669431 6 6 0 2.799064 0.001632 3.915402 7 6 0 1.407509 -0.000486 3.650413 8 1 0 0.606983 0.027157 4.371355 9 1 0 3.261087 0.044040 4.889044 10 1 0 4.560519 0.007167 2.543713 11 1 0 2.739744 -0.043979 0.571760 12 8 0 -1.127110 0.018548 2.203457 13 1 0 -1.144907 0.018469 -0.303246 14 1 0 0.495384 0.714652 -0.392313 15 1 0 0.291242 -1.032014 -0.296851 16 6 0 3.451501 3.377105 2.669739 17 6 0 2.482261 3.378290 1.610820 18 6 0 1.191721 3.367341 2.198827 19 6 0 1.347063 3.354996 3.614789 20 6 0 2.732860 3.357025 3.907862 21 1 0 3.192884 3.333966 4.882132 22 1 0 0.544814 3.316506 4.334635 23 1 0 0.252117 3.341031 1.669053 24 1 0 2.692772 3.383894 0.553222 25 6 0 4.927118 3.360164 2.558669 26 8 0 5.629497 3.329943 3.552127 27 6 0 5.532952 3.411114 1.170552 28 1 0 5.133760 2.616470 0.535668 29 1 0 5.289353 4.363675 0.691197 30 1 0 6.613975 3.313675 1.247267 31 26 0 2.270568 1.675671 2.781814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515426 0.000000 3 C 2.565614 1.480245 0.000000 4 C 3.082691 2.622483 1.435404 0.000000 5 C 4.461800 3.752985 2.308222 1.418266 0.000000 6 C 4.847806 3.732897 2.306963 2.303309 1.424455 7 C 3.916212 2.575997 1.431612 2.310725 2.301291 8 H 4.388480 2.899600 2.227906 3.347889 3.347472 9 H 5.908020 4.729019 3.350248 3.343188 2.232161 10 H 5.305142 4.759286 3.352327 2.231334 1.078992 11 H 2.906456 3.002288 2.248087 1.078337 2.227676 12 O 2.384959 1.217013 2.350707 3.698291 4.639880 13 H 1.088087 2.137344 3.468633 4.148417 5.505705 14 H 1.092639 2.165248 2.821659 2.960833 4.344386 15 H 1.093869 2.150562 2.875323 3.114212 4.478164 16 C 5.618299 5.032679 4.092580 3.684009 3.395236 17 C 4.599385 4.262297 3.683599 3.411964 3.697130 18 C 4.268473 3.675873 3.395006 3.697265 4.118220 19 C 5.164496 4.203698 3.656592 4.100649 4.105958 20 C 5.903082 4.989480 4.067642 4.090529 3.673688 21 H 6.782369 5.751600 4.712491 4.729594 4.027279 22 H 5.510000 4.384122 4.008330 4.740106 4.749794 23 H 3.802420 3.376475 3.550280 4.069153 4.770935 24 H 4.487502 4.510292 4.075771 3.586347 4.084720 25 C 6.602306 6.133882 5.030241 4.259922 3.673068 26 O 7.546323 6.924210 5.695108 4.964287 4.070425 27 C 6.735765 6.601073 5.614579 4.595293 4.264032 28 H 5.922779 5.943126 5.015791 3.875203 3.767976 29 H 7.027032 6.994913 6.179610 5.277258 5.133465 30 H 7.633205 7.496671 6.418181 5.297230 4.783984 31 Fe 4.033737 3.155313 2.073926 2.077446 2.089467 6 7 8 9 10 6 C 0.000000 7 C 1.416562 0.000000 8 H 2.239143 1.077665 0.000000 9 H 1.078537 2.229785 2.704173 0.000000 10 H 2.232551 3.341604 4.355584 2.681503 0.000000 11 H 3.344479 3.354825 4.357826 4.349538 2.684480 12 O 4.283209 2.918619 2.776137 5.144832 5.697808 13 H 5.775135 4.706018 4.992102 6.809795 6.376298 14 H 4.936775 4.205595 4.814315 5.999297 5.064198 15 H 5.010058 4.229776 4.797258 6.072181 5.232154 16 C 3.656662 4.067893 4.712635 4.008853 3.549970 17 C 4.100401 4.090374 4.729409 4.740311 4.068650 18 C 4.105872 3.673681 4.027235 4.750145 4.770588 19 C 3.666569 3.356216 3.492080 4.031085 4.762506 20 C 3.356055 3.618801 3.977713 3.495371 4.052504 21 H 3.492007 3.977847 4.228801 3.290641 4.290247 22 H 4.030607 3.494973 3.290141 4.288886 5.503182 23 H 4.762837 4.052956 4.290702 5.503853 5.517427 24 H 4.770247 4.764297 5.495119 5.502450 4.341983 25 C 4.201081 4.987336 5.749637 4.382121 3.373012 26 O 4.384174 5.378346 6.066727 4.265428 3.633243 27 C 5.160709 5.899831 6.779489 5.506881 3.797111 28 H 4.869373 5.516797 6.473696 5.392234 3.342052 29 H 5.968623 6.547639 7.367058 6.355709 4.789800 30 H 5.713329 6.623147 7.526293 5.932531 4.102494 31 Fe 2.089674 2.075774 2.830504 2.843196 2.843320 11 12 13 14 15 11 H 0.000000 12 O 4.197488 0.000000 13 H 3.982468 2.506766 0.000000 14 H 2.557755 3.139278 1.784141 0.000000 15 H 2.779544 3.060546 1.779347 1.761144 0.000000 16 C 4.075773 5.697456 6.422308 5.020303 6.182898 17 C 3.585787 4.966552 5.301735 3.880102 5.281151 18 C 4.084217 4.073256 4.789065 3.773016 5.137470 19 C 4.769970 4.386943 5.717807 4.873770 5.971729 20 C 4.764080 5.380501 6.626950 5.520864 6.550174 21 H 5.495011 6.068743 7.529747 6.477428 7.369069 22 H 5.501800 4.267760 5.936509 5.395936 6.358034 23 H 4.341731 3.636859 4.108656 3.347577 4.794771 24 H 3.428245 5.351665 5.175654 3.584327 5.098059 25 C 4.507838 6.924323 7.498464 5.945359 6.995468 26 O 5.349449 7.644344 8.468903 6.982655 7.895459 27 C 4.483104 7.545383 7.633866 5.923727 7.026392 28 H 3.579190 6.980631 6.846535 5.098293 6.120009 29 H 5.093347 7.895445 7.827480 6.121398 7.420972 30 H 5.171056 8.467382 8.571040 6.846919 7.826000 31 Fe 2.839306 3.824234 4.891767 3.761638 4.552743 16 17 18 19 20 16 C 0.000000 17 C 1.435526 0.000000 18 C 2.308345 1.418226 0.000000 19 C 2.307005 2.303282 1.424511 0.000000 20 C 1.431712 2.310769 2.301307 1.416450 0.000000 21 H 2.227875 3.347899 3.347520 2.239120 1.077662 22 H 3.350281 3.343155 2.232207 1.078547 2.229646 23 H 3.352422 2.231216 1.078985 2.232709 3.341648 24 H 2.248413 1.078360 2.227429 3.344392 3.354987 25 C 1.479888 2.622226 3.752696 3.732588 2.575869 26 O 2.350426 3.698122 4.639685 4.282967 2.918525 27 C 2.565376 3.082470 4.461563 4.847588 3.916160 28 H 2.821846 2.960872 4.343912 4.936140 4.205287 29 H 2.875004 3.113913 4.478417 5.010636 4.230359 30 H 3.468241 4.148181 5.505378 5.774707 4.705710 31 Fe 2.074137 2.077247 2.089386 2.089699 2.075729 21 22 23 24 25 21 H 0.000000 22 H 2.704133 0.000000 23 H 4.355690 2.681716 0.000000 24 H 4.357988 4.349408 2.683973 0.000000 25 C 2.899436 4.728694 4.758930 3.002447 0.000000 26 O 2.775971 5.144561 5.697571 4.197702 1.217049 27 C 4.388358 5.907782 5.304774 2.906623 1.515421 28 H 4.813891 5.998385 5.063594 2.558842 2.165252 29 H 4.797855 6.073044 5.232185 2.778713 2.150744 30 H 4.991645 6.809301 6.375884 3.982772 2.137154 31 Fe 2.830538 2.842855 2.843556 2.839525 3.153501 26 27 28 29 30 26 O 0.000000 27 C 2.384913 0.000000 28 H 3.139080 1.092653 0.000000 29 H 3.060918 1.093844 1.761001 0.000000 30 H 2.506361 1.088114 1.784238 1.779420 0.000000 31 Fe 3.822617 4.031262 3.758742 4.550726 4.889078 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.359755 -0.237495 1.889883 2 6 0 -3.065437 -0.109843 0.408803 3 6 0 -1.912715 0.725277 0.002685 4 6 0 -0.971890 1.408238 0.844585 5 6 0 -0.028493 2.058529 0.008761 6 6 0 -0.369962 1.784160 -1.346670 7 6 0 -1.524161 0.962935 -1.354539 8 1 0 -2.032538 0.561915 -2.215990 9 1 0 0.178271 2.119113 -2.212977 10 1 0 0.821331 2.635863 0.338474 11 1 0 -0.975334 1.424113 1.922800 12 8 0 -3.766445 -0.656281 -0.422529 13 1 0 -4.179176 -0.938750 2.033837 14 1 0 -2.479493 -0.578972 2.439785 15 1 0 -3.641979 0.736580 2.299857 16 6 0 1.913776 -0.726284 0.014721 17 6 0 0.972412 -1.395451 0.867238 18 6 0 0.029317 -2.059154 0.041746 19 6 0 0.371239 -1.806595 -1.317862 20 6 0 1.525255 -0.985532 -1.338660 21 1 0 2.033961 -0.598366 -2.206229 22 1 0 -0.177107 -2.154889 -2.178833 23 1 0 -0.820247 -2.631532 0.380617 24 1 0 0.975592 -1.394793 1.945593 25 6 0 3.064228 0.117565 0.407719 26 8 0 3.765290 0.650957 -0.432052 27 6 0 3.356787 0.271010 1.886693 28 1 0 2.475561 0.620999 2.429684 29 1 0 3.639504 -0.695425 2.313973 30 1 0 4.175332 0.975591 2.019136 31 26 0 0.000459 -0.003193 -0.329373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8838333 0.3441386 0.3337905 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.0739558114 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000576 0.000000 0.000084 Ang= -0.07 deg. 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. SCF Done: E(RB3LYP) = -1956.30582268 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001398 0.000018057 -0.000003618 2 6 0.000009541 0.000015247 -0.000009149 3 6 -0.000002832 -0.000041809 0.000038245 4 6 -0.000033909 -0.000034361 0.000006814 5 6 0.000018016 0.000025808 0.000034424 6 6 -0.000001314 -0.000023596 -0.000007003 7 6 -0.000003806 0.000023949 0.000001405 8 1 0.000005708 -0.000004959 0.000007291 9 1 -0.000012577 0.000018773 0.000004144 10 1 -0.000004916 -0.000019922 -0.000023405 11 1 0.000006349 0.000015535 -0.000001038 12 8 -0.000002774 -0.000002252 0.000000936 13 1 -0.000002540 0.000002685 0.000000760 14 1 -0.000000993 0.000001086 -0.000000779 15 1 -0.000004630 0.000002588 -0.000000708 16 6 -0.000279155 -0.000144625 0.000011542 17 6 0.000061649 0.000110223 0.000012487 18 6 -0.000018061 0.000014369 0.000073763 19 6 -0.000085273 -0.000025660 -0.000034590 20 6 0.000126303 0.000033045 -0.000027162 21 1 -0.000022022 -0.000017588 0.000013511 22 1 0.000009297 0.000016020 0.000004356 23 1 0.000004575 0.000000055 -0.000005322 24 1 0.000028610 -0.000049602 0.000018783 25 6 0.000135929 0.000121524 -0.000006923 26 8 0.000015871 -0.000018009 0.000006312 27 6 0.000025317 -0.000057309 -0.000014777 28 1 0.000018045 -0.000003973 0.000008426 29 1 0.000004925 0.000020558 0.000018401 30 1 -0.000014733 -0.000001715 -0.000024863 31 26 0.000018004 0.000005856 -0.000102261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279155 RMS 0.000048144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175886 RMS 0.000014472 Search for a local minimum. Step number 32 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -3.97D-07 DEPred=-2.95D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.03D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00067 0.00105 0.00326 0.00539 0.00897 Eigenvalues --- 0.01413 0.02336 0.02902 0.03023 0.03134 Eigenvalues --- 0.03165 0.03243 0.03304 0.03470 0.03487 Eigenvalues --- 0.03547 0.03594 0.03627 0.03694 0.03748 Eigenvalues --- 0.03768 0.03793 0.03818 0.03885 0.03956 Eigenvalues --- 0.04132 0.04221 0.04556 0.04740 0.04976 Eigenvalues --- 0.05349 0.05590 0.05865 0.07164 0.07218 Eigenvalues --- 0.07383 0.08002 0.08131 0.10558 0.11118 Eigenvalues --- 0.11666 0.12408 0.13156 0.13905 0.13982 Eigenvalues --- 0.15132 0.15671 0.15972 0.16002 0.16019 Eigenvalues --- 0.16152 0.16350 0.17032 0.21824 0.22921 Eigenvalues --- 0.24968 0.25055 0.26149 0.27650 0.28846 Eigenvalues --- 0.29517 0.30246 0.30757 0.33177 0.34157 Eigenvalues --- 0.34380 0.34535 0.34556 0.34676 0.34791 Eigenvalues --- 0.34813 0.34941 0.35027 0.35201 0.35511 Eigenvalues --- 0.36134 0.36137 0.36140 0.36167 0.36182 Eigenvalues --- 0.36209 0.36237 0.36289 0.37677 0.62199 Eigenvalues --- 0.96350 0.97593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.99275883D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.24389 -2.00000 0.75611 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00281478 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86374 0.00000 -0.00001 0.00001 -0.00000 2.86374 R2 2.05619 0.00000 0.00000 0.00000 0.00000 2.05619 R3 2.06479 -0.00000 0.00000 -0.00001 -0.00000 2.06479 R4 2.06711 -0.00000 0.00000 0.00000 0.00000 2.06711 R5 2.79726 -0.00000 0.00000 -0.00001 -0.00000 2.79725 R6 2.29982 0.00000 -0.00000 0.00000 -0.00000 2.29982 R7 2.71252 -0.00001 0.00000 -0.00001 -0.00001 2.71251 R8 2.70535 -0.00001 0.00002 -0.00001 0.00001 2.70537 R9 3.91915 -0.00000 -0.00006 0.00004 -0.00002 3.91913 R10 2.68013 0.00000 -0.00002 0.00001 -0.00001 2.68012 R11 2.03776 0.00000 0.00000 0.00000 0.00000 2.03776 R12 3.92580 0.00000 0.00005 0.00001 0.00006 3.92586 R13 2.69183 0.00000 0.00005 -0.00000 0.00004 2.69187 R14 2.03900 -0.00000 -0.00000 -0.00000 -0.00000 2.03900 R15 3.94852 0.00001 0.00000 0.00000 0.00001 3.94853 R16 2.67691 -0.00001 -0.00002 -0.00000 -0.00002 2.67689 R17 2.03814 0.00000 -0.00000 0.00000 -0.00000 2.03814 R18 3.94891 0.00000 -0.00007 0.00002 -0.00005 3.94886 R19 2.03649 -0.00000 0.00000 -0.00000 0.00000 2.03649 R20 3.92264 0.00000 -0.00007 0.00001 -0.00006 3.92258 R21 2.71275 -0.00005 -0.00007 -0.00004 -0.00011 2.71264 R22 2.70554 -0.00003 -0.00003 -0.00003 -0.00006 2.70549 R23 2.79658 0.00018 -0.00005 0.00019 0.00014 2.79672 R24 3.91955 -0.00001 -0.00024 -0.00000 -0.00024 3.91931 R25 2.68006 0.00004 0.00002 0.00002 0.00004 2.68010 R26 2.03780 -0.00001 -0.00002 -0.00000 -0.00002 2.03778 R27 3.92543 -0.00000 -0.00003 0.00010 0.00006 3.92549 R28 2.69193 -0.00003 0.00001 -0.00002 -0.00002 2.69192 R29 2.03899 0.00000 -0.00000 0.00000 -0.00000 2.03899 R30 3.94837 -0.00000 -0.00002 0.00002 -0.00000 3.94836 R31 2.67670 0.00004 0.00002 0.00004 0.00006 2.67676 R32 2.03816 -0.00000 -0.00000 -0.00000 -0.00001 2.03815 R33 3.94896 0.00001 -0.00001 -0.00002 -0.00004 3.94892 R34 2.03649 0.00000 0.00001 -0.00000 0.00001 2.03649 R35 3.92256 0.00000 -0.00008 0.00003 -0.00005 3.92251 R36 2.29989 0.00001 -0.00004 0.00001 -0.00003 2.29986 R37 2.86373 0.00002 0.00006 -0.00003 0.00003 2.86376 R38 2.06481 -0.00001 -0.00006 0.00001 -0.00006 2.06476 R39 2.06707 0.00001 0.00001 0.00002 0.00003 2.06710 R40 2.05624 -0.00002 -0.00001 -0.00001 -0.00002 2.05622 A1 1.90694 -0.00000 0.00002 -0.00001 0.00001 1.90695 A2 1.94092 0.00000 0.00002 0.00001 0.00003 1.94095 A3 1.91920 0.00000 -0.00003 -0.00000 -0.00003 1.91917 A4 1.91634 0.00000 -0.00000 0.00001 0.00001 1.91634 A5 1.90712 -0.00000 0.00001 -0.00001 -0.00000 1.90712 A6 1.87290 -0.00000 -0.00001 0.00000 -0.00001 1.87289 A7 2.05659 0.00001 -0.00001 0.00001 -0.00000 2.05659 A8 2.11521 -0.00000 0.00001 -0.00001 0.00001 2.11522 A9 2.11117 -0.00000 -0.00000 -0.00000 -0.00001 2.11117 A10 2.23691 -0.00000 0.00006 -0.00003 0.00003 2.23694 A11 2.17137 0.00000 -0.00005 0.00003 -0.00002 2.17135 A12 2.17018 -0.00001 0.00028 -0.00012 0.00015 2.17034 A13 1.87462 0.00000 -0.00001 -0.00000 -0.00001 1.87461 A14 1.88440 0.00000 0.00000 0.00001 0.00001 1.88441 A15 2.20355 0.00000 0.00000 0.00002 0.00002 2.20357 A16 2.19523 -0.00000 -0.00000 -0.00003 -0.00003 2.19520 A17 2.18527 -0.00001 -0.00005 -0.00007 -0.00012 2.18515 A18 1.88915 -0.00001 0.00001 -0.00001 -0.00000 1.88915 A19 2.20080 0.00000 -0.00001 -0.00004 -0.00005 2.20075 A20 2.19276 0.00001 -0.00001 0.00006 0.00005 2.19281 A21 2.17305 0.00000 -0.00001 0.00009 0.00008 2.17313 A22 1.88838 0.00000 -0.00002 0.00001 -0.00001 1.88836 A23 2.19276 0.00000 -0.00000 0.00003 0.00002 2.19278 A24 2.20154 -0.00000 0.00003 -0.00004 -0.00001 2.20153 A25 2.17311 -0.00001 0.00005 -0.00008 -0.00003 2.17308 A26 1.88821 0.00000 0.00002 0.00000 0.00002 1.88823 A27 2.17490 0.00000 -0.00003 0.00003 0.00000 2.17490 A28 2.21998 -0.00000 0.00001 -0.00003 -0.00002 2.21996 A29 2.17496 -0.00000 -0.00002 0.00000 -0.00002 2.17494 A30 1.87446 0.00002 0.00004 0.00002 0.00006 1.87452 A31 2.23684 -0.00001 0.00003 0.00000 0.00003 2.23687 A32 2.17152 -0.00001 -0.00004 -0.00002 -0.00006 2.17146 A33 2.16806 0.00001 0.00065 0.00019 0.00084 2.16891 A34 1.88447 -0.00001 -0.00003 -0.00000 -0.00003 1.88444 A35 2.20390 -0.00000 -0.00000 -0.00004 -0.00004 2.20386 A36 2.19482 0.00001 0.00003 0.00004 0.00007 2.19489 A37 2.18588 -0.00001 0.00003 -0.00019 -0.00016 2.18572 A38 1.88910 0.00000 0.00003 -0.00000 0.00002 1.88912 A39 2.20067 0.00001 -0.00000 -0.00002 -0.00002 2.20064 A40 2.19296 -0.00001 -0.00002 0.00002 -0.00000 2.19296 A41 2.17354 -0.00000 0.00001 -0.00002 -0.00001 2.17353 A42 1.88845 -0.00001 -0.00004 -0.00000 -0.00005 1.88841 A43 2.19274 0.00000 -0.00000 0.00003 0.00003 2.19276 A44 2.20146 0.00001 0.00004 -0.00002 0.00002 2.20148 A45 2.17254 0.00001 -0.00007 0.00005 -0.00003 2.17252 A46 1.88828 -0.00001 0.00001 -0.00001 -0.00001 1.88827 A47 2.17469 0.00001 -0.00004 0.00008 0.00003 2.17472 A48 2.22014 -0.00000 0.00003 -0.00006 -0.00003 2.22011 A49 2.17508 -0.00000 0.00003 -0.00003 -0.00000 2.17508 A50 2.11119 0.00001 0.00017 -0.00009 0.00008 2.11127 A51 2.05668 0.00000 -0.00010 0.00005 -0.00005 2.05663 A52 2.11511 -0.00001 -0.00007 0.00004 -0.00004 2.11507 A53 1.94092 0.00001 0.00016 0.00003 0.00019 1.94111 A54 1.91948 -0.00003 -0.00041 0.00001 -0.00040 1.91908 A55 1.90666 0.00003 0.00013 0.00004 0.00017 1.90683 A56 1.87269 0.00002 0.00015 -0.00001 0.00013 1.87283 A57 1.91644 -0.00002 0.00007 -0.00003 0.00004 1.91648 A58 1.90723 -0.00001 -0.00010 -0.00004 -0.00015 1.90709 A59 1.17528 -0.00000 0.00001 -0.00000 0.00000 1.17529 A60 1.17449 -0.00000 0.00003 -0.00001 0.00002 1.17451 A61 2.81411 0.00000 0.00171 0.00014 0.00186 2.81597 A62 2.18319 0.00001 0.00110 0.00013 0.00122 2.18441 A63 1.90703 0.00000 -0.00013 0.00002 -0.00011 1.90692 A64 2.14426 -0.00000 -0.00133 -0.00009 -0.00142 2.14284 A65 2.74330 0.00000 -0.00179 -0.00013 -0.00192 2.74138 A66 1.17127 -0.00000 0.00002 -0.00001 0.00001 1.17128 A67 1.18002 -0.00000 0.00001 -0.00001 -0.00000 1.18002 A68 2.18324 0.00001 0.00122 0.00011 0.00133 2.18457 A69 1.92713 0.00000 -0.00010 0.00005 -0.00005 1.92708 A70 2.18295 0.00000 -0.00136 -0.00005 -0.00141 2.18154 A71 2.78382 -0.00001 -0.00191 -0.00012 -0.00203 2.78179 A72 2.79378 -0.00000 0.00188 0.00012 0.00200 2.79577 A73 1.17070 -0.00000 0.00001 -0.00000 0.00001 1.17071 A74 1.90702 0.00000 0.00008 0.00001 0.00009 1.90711 A75 2.18292 -0.00001 -0.00125 -0.00005 -0.00130 2.18161 A76 2.80048 0.00000 -0.00187 -0.00009 -0.00197 2.79852 A77 2.76669 0.00000 0.00192 0.00010 0.00202 2.76872 A78 2.16016 -0.00000 0.00139 0.00007 0.00146 2.16162 A79 2.14417 0.00000 -0.00113 -0.00008 -0.00121 2.14296 A80 2.78375 -0.00001 -0.00173 -0.00011 -0.00185 2.78190 A81 2.76674 -0.00000 0.00180 0.00010 0.00191 2.76865 A82 2.14042 0.00000 0.00132 0.00006 0.00138 2.14180 A83 1.87370 0.00000 0.00015 -0.00001 0.00014 1.87383 A84 2.74330 -0.00000 -0.00169 -0.00013 -0.00183 2.74148 A85 2.79377 0.00001 0.00170 0.00013 0.00183 2.79560 A86 2.16018 0.00000 0.00119 0.00008 0.00127 2.16145 A87 1.87378 0.00000 0.00001 -0.00002 -0.00001 1.87377 A88 2.11726 0.00000 -0.00116 -0.00010 -0.00125 2.11601 A89 1.17531 -0.00000 0.00002 -0.00001 0.00001 1.17533 A90 1.17444 -0.00000 0.00004 0.00000 0.00004 1.17448 A91 1.17131 0.00000 0.00003 -0.00001 0.00001 1.17132 A92 1.18012 -0.00001 0.00001 -0.00003 -0.00001 1.18011 A93 1.17075 -0.00000 0.00000 -0.00000 -0.00000 1.17075 D1 -3.06468 0.00000 0.00008 0.00006 0.00013 -3.06454 D2 0.09877 -0.00000 0.00009 0.00008 0.00017 0.09893 D3 -0.94654 0.00000 0.00010 0.00007 0.00017 -0.94637 D4 2.21690 -0.00000 0.00011 0.00009 0.00020 2.21710 D5 1.12545 0.00000 0.00007 0.00008 0.00015 1.12560 D6 -1.99429 -0.00000 0.00008 0.00010 0.00018 -1.99411 D7 0.05076 -0.00000 0.00025 -0.00020 0.00006 0.05082 D8 -3.11992 -0.00001 0.00070 -0.00040 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0.00004 -0.00004 -0.00000 2.78869 D63 1.29941 -0.00001 -0.00123 -0.00015 -0.00138 1.29803 D64 -1.19767 -0.00000 -0.00110 0.00003 -0.00108 -1.19874 D65 -0.67657 0.00000 -0.00174 -0.00012 -0.00186 -0.67842 D66 0.03329 -0.00001 -0.00208 -0.00016 -0.00224 0.03105 D67 0.75210 0.00000 -0.00180 -0.00014 -0.00194 0.75016 D68 0.00606 -0.00000 -0.00010 -0.00008 -0.00017 0.00588 D69 -3.13299 0.00001 -0.00006 0.00022 0.00016 -3.13283 D70 3.11930 0.00002 0.00085 0.00023 0.00108 3.12038 D71 -0.01975 0.00004 0.00089 0.00052 0.00141 -0.01834 D72 -0.00663 0.00000 0.00011 0.00007 0.00018 -0.00645 D73 3.12174 0.00000 0.00009 0.00000 0.00009 3.12183 D74 -3.12120 -0.00002 -0.00080 -0.00022 -0.00102 -3.12222 D75 0.00717 -0.00002 -0.00082 -0.00029 -0.00111 0.00606 D76 -3.11155 -0.00001 -0.00031 -0.00013 -0.00044 -3.11199 D77 0.05203 -0.00002 -0.00013 -0.00024 -0.00037 0.05166 D78 -0.00276 0.00002 0.00079 0.00022 0.00101 -0.00174 D79 -3.12236 0.00001 0.00097 0.00011 0.00108 -3.12128 D80 -1.53522 0.00000 0.00032 0.00009 0.00041 -1.53481 D81 1.62836 -0.00001 0.00050 -0.00003 0.00048 1.62884 D82 -1.35032 -0.00001 -0.00175 -0.00009 -0.00184 -1.35216 D83 -0.74596 -0.00000 -0.00185 -0.00010 -0.00195 -0.74791 D84 -0.02192 0.00000 -0.00214 -0.00012 -0.00226 -0.02418 D85 0.71238 0.00000 -0.00185 -0.00010 -0.00195 0.71043 D86 1.31344 0.00001 -0.00158 -0.00007 -0.00165 1.31180 D87 -2.80346 -0.00000 -0.00007 -0.00002 -0.00009 -2.80355 D88 2.72291 0.00001 -0.00007 -0.00001 -0.00008 2.72282 D89 -0.00321 0.00000 0.00005 0.00005 0.00010 -0.00311 D90 -3.11367 0.00000 0.00007 0.00005 0.00011 -3.11356 D91 3.13586 -0.00001 0.00001 -0.00024 -0.00023 3.13563 D92 0.02540 -0.00001 0.00002 -0.00024 -0.00022 0.02518 D93 -0.74934 -0.00001 -0.00178 -0.00018 -0.00196 -0.75129 D94 0.00208 -0.00001 -0.00207 -0.00018 -0.00225 -0.00017 D95 0.73927 -0.00000 -0.00188 -0.00013 -0.00201 0.73726 D96 1.38212 -0.00000 -0.00206 -0.00005 -0.00212 1.38001 D97 -1.40217 -0.00001 -0.00166 -0.00028 -0.00194 -1.40412 D98 -2.75702 0.00000 -0.00001 -0.00004 -0.00005 -2.75708 D99 2.77161 -0.00001 -0.00002 -0.00006 -0.00008 2.77153 D100 -0.00092 -0.00000 0.00002 -0.00001 0.00001 -0.00090 D101 -3.10916 -0.00001 0.00012 -0.00010 0.00002 -3.10914 D102 3.10972 -0.00000 0.00000 -0.00000 0.00000 3.10972 D103 0.00148 -0.00001 0.00011 -0.00010 0.00001 0.00149 D104 -0.02867 -0.00000 -0.00192 -0.00018 -0.00210 -0.03077 D105 0.70984 -0.00001 -0.00166 -0.00016 -0.00182 0.70802 D106 1.30444 0.00000 -0.00166 -0.00011 -0.00177 1.30268 D107 -1.36890 -0.00000 -0.00124 -0.00018 -0.00142 -1.37031 D108 -0.77043 -0.00000 -0.00161 -0.00017 -0.00178 -0.77221 D109 2.76772 -0.00000 -0.00002 -0.00003 -0.00005 2.76768 D110 -2.74837 -0.00001 0.00000 -0.00004 -0.00003 -2.74841 D111 0.00470 -0.00000 -0.00008 -0.00004 -0.00012 0.00458 D112 -3.12323 0.00000 -0.00006 0.00003 -0.00002 -3.12325 D113 3.11273 0.00000 -0.00019 0.00006 -0.00013 3.11260 D114 -0.01520 0.00000 -0.00016 0.00013 -0.00004 -0.01523 D115 0.68814 -0.00000 -0.00153 -0.00010 -0.00163 0.68651 D116 1.22554 -0.00001 -0.00085 -0.00012 -0.00097 1.22457 D117 -1.28194 0.00001 -0.00093 0.00000 -0.00093 -1.28287 D118 -0.75022 0.00000 -0.00157 -0.00007 -0.00164 -0.75186 D119 -0.03693 -0.00000 -0.00190 -0.00011 -0.00200 -0.03893 D120 -2.76584 0.00000 -0.00002 0.00003 0.00001 -2.76583 D121 2.74834 0.00001 -0.00002 0.00005 0.00003 2.74838 D122 1.29946 -0.00001 -0.00070 -0.00021 -0.00091 1.29855 D123 -1.19719 -0.00000 -0.00112 -0.00007 -0.00119 -1.19838 D124 -0.67636 -0.00001 -0.00158 -0.00017 -0.00175 -0.67811 D125 0.03340 -0.00000 -0.00188 -0.00020 -0.00208 0.03132 D126 0.75223 -0.00001 -0.00153 -0.00019 -0.00172 0.75051 D127 -2.73891 0.00001 0.00008 -0.00009 -0.00001 -2.73891 D128 2.78887 -0.00001 0.00007 -0.00009 -0.00002 2.78885 D129 -0.94739 0.00001 0.00246 0.00006 0.00253 -0.94487 D130 1.12452 0.00001 0.00248 0.00007 0.00256 1.12708 D131 -3.06547 0.00000 0.00218 0.00005 0.00223 -3.06323 D132 2.21624 -0.00001 0.00264 -0.00005 0.00259 2.21884 D133 -1.99503 -0.00000 0.00266 -0.00004 0.00262 -1.99241 D134 0.09817 -0.00001 0.00236 -0.00006 0.00230 0.10047 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.010287 0.001800 NO RMS Displacement 0.002814 0.001200 NO Predicted change in Energy=-1.811151D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122520 -0.078072 0.047077 2 6 0 -0.097273 -0.016318 1.561034 3 6 0 1.222476 -0.027712 2.231296 4 6 0 2.524344 -0.033807 1.626749 5 6 0 3.489388 -0.018222 2.665937 6 6 0 2.801360 0.001519 3.913079 7 6 0 1.409379 -0.000643 3.650404 8 1 0 0.610065 0.027105 4.372684 9 1 0 3.264990 0.044092 4.885949 10 1 0 4.560519 0.006769 2.538367 11 1 0 2.736478 -0.044442 0.569536 12 8 0 -1.127661 0.018069 2.207747 13 1 0 -1.149714 0.017215 -0.298941 14 1 0 0.490506 0.713179 -0.391078 15 1 0 0.286332 -1.033416 -0.294550 16 6 0 3.451847 3.376811 2.669856 17 6 0 2.484522 3.377871 1.609265 18 6 0 1.192941 3.366831 2.195034 19 6 0 1.345782 3.354691 3.611261 20 6 0 2.731103 3.356954 3.906724 21 1 0 3.189426 3.334107 4.881803 22 1 0 0.542292 3.316172 4.329715 23 1 0 0.254276 3.340320 1.663609 24 1 0 2.696947 3.383163 0.552061 25 6 0 4.927747 3.361251 2.561427 26 8 0 5.628443 3.331424 3.556064 27 6 0 5.535969 3.413200 1.174374 28 1 0 5.136856 2.620051 0.537625 29 1 0 5.294298 4.366888 0.696247 30 1 0 6.616755 3.314458 1.252596 31 26 0 2.270968 1.675381 2.780169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515426 0.000000 3 C 2.565612 1.480243 0.000000 4 C 3.082728 2.622499 1.435401 0.000000 5 C 4.461826 3.752993 2.308223 1.418261 0.000000 6 C 4.847822 3.732896 2.306973 2.303321 1.424477 7 C 3.916207 2.575988 1.431619 2.310720 2.301287 8 H 4.388465 2.899585 2.227913 3.347885 3.347468 9 H 5.908031 4.729009 3.350254 3.343203 2.232194 10 H 5.305146 4.759279 3.352315 2.231300 1.078990 11 H 2.906538 3.002333 2.248094 1.078338 2.227657 12 O 2.384962 1.217012 2.350700 3.698295 4.639870 13 H 1.088087 2.137349 3.468631 4.148443 5.505726 14 H 1.092638 2.165269 2.821621 2.960762 4.344373 15 H 1.093869 2.150542 2.875361 3.114371 4.478244 16 C 5.620613 5.033793 4.093069 3.685193 3.395243 17 C 4.602243 4.264799 3.684790 3.411955 3.695911 18 C 4.267496 3.675909 3.394865 3.695933 4.117523 19 C 5.161703 4.201136 3.655155 4.099904 4.106729 20 C 5.902495 4.988080 4.066815 4.091246 3.675100 21 H 6.781337 5.749370 4.711254 4.730809 4.029658 22 H 5.504894 4.379512 4.005943 4.738873 4.750970 23 H 3.800073 3.376555 3.550115 4.066854 4.769739 24 H 4.492723 4.514661 4.077740 3.586144 4.082383 25 C 6.607277 6.136741 5.032206 4.263378 3.674321 26 O 7.550578 6.926135 5.696609 4.968145 4.072838 27 C 6.743758 6.606399 5.618112 4.599607 4.264728 28 H 5.931404 5.949279 5.020114 3.879996 3.768865 29 H 7.037117 7.002099 6.184547 5.282480 5.134838 30 H 7.640705 7.501159 6.420764 5.300821 4.783797 31 Fe 4.034003 3.155424 2.073915 2.077475 2.089471 6 7 8 9 10 6 C 0.000000 7 C 1.416550 0.000000 8 H 2.239122 1.077665 0.000000 9 H 1.078536 2.229768 2.704137 0.000000 10 H 2.232599 3.341611 4.355596 2.681591 0.000000 11 H 3.344488 3.354826 4.357831 4.349549 2.684407 12 O 4.283180 2.918592 2.776099 5.144786 5.697791 13 H 5.775148 4.706017 4.992094 6.809802 6.376298 14 H 4.936828 4.205644 4.814397 5.999371 5.064155 15 H 5.010049 4.229718 4.797143 6.072149 5.232215 16 C 3.655316 4.066983 4.711250 4.006620 3.550158 17 C 4.099720 4.091031 4.730508 4.739185 4.066610 18 C 4.106582 3.674891 4.029351 4.751316 4.769536 19 C 3.667910 3.356165 3.491973 4.033392 4.763844 20 C 3.356177 3.617474 3.975401 3.495565 4.054985 21 H 3.492158 3.975610 4.224756 3.290885 4.294504 22 H 4.032853 3.494935 3.290046 4.292900 5.505200 23 H 4.763963 4.055077 4.294539 5.505724 5.515568 24 H 4.768948 4.765260 5.496850 5.500423 4.338012 25 C 4.199558 4.986694 5.748005 4.378551 3.374602 26 O 4.382708 5.376995 6.063786 4.261579 3.637238 27 C 5.159279 5.900321 6.779333 5.503092 3.796808 28 H 4.868772 5.518289 6.474788 5.389561 3.341313 29 H 5.968182 6.549425 7.368307 6.352815 4.789830 30 H 5.710602 6.622397 7.524757 5.927130 4.101478 31 Fe 2.089645 2.075741 2.830462 2.843148 2.843375 11 12 13 14 15 11 H 0.000000 12 O 4.197524 0.000000 13 H 3.982529 2.506785 0.000000 14 H 2.557569 3.139352 1.784145 0.000000 15 H 2.779915 3.060471 1.779345 1.761135 0.000000 16 C 4.077753 5.697946 6.424562 5.023325 6.185329 17 C 3.585630 4.969337 5.304990 3.883047 5.283559 18 C 4.081855 4.074256 4.788306 3.771374 5.136355 19 C 4.768672 4.384155 5.714536 4.871119 5.969361 20 C 4.765118 5.378172 6.625875 5.520954 6.550035 21 H 5.496854 6.064975 7.527949 6.477400 7.368707 22 H 5.499739 4.262508 5.930468 5.391117 6.353601 23 H 4.337619 3.639119 4.106801 3.343563 4.792179 24 H 3.427878 5.356564 5.181758 3.589807 5.102351 25 C 4.513097 6.926032 7.503320 5.951360 7.000889 26 O 5.355304 7.644685 8.472806 6.988099 7.900456 27 C 4.489796 7.549750 7.642101 5.932744 7.034828 28 H 3.586413 6.985971 6.855331 5.107565 6.129267 29 H 5.100817 7.901798 7.838070 6.132559 7.431331 30 H 5.177387 8.470801 8.578876 6.855600 7.834024 31 Fe 2.839259 3.824268 4.891983 3.762006 4.553049 16 17 18 19 20 16 C 0.000000 17 C 1.435469 0.000000 18 C 2.308292 1.418249 0.000000 19 C 2.306998 2.303313 1.424502 0.000000 20 C 1.431681 2.310749 2.301287 1.416481 0.000000 21 H 2.227869 3.347882 3.347499 2.239135 1.077665 22 H 3.350272 3.343189 2.232212 1.078544 2.229681 23 H 3.352361 2.231224 1.078985 2.232698 3.341634 24 H 2.248325 1.078346 2.227478 3.344422 3.354939 25 C 1.479959 2.622259 3.752739 3.732649 2.575867 26 O 2.350530 3.698165 4.639755 4.283079 2.918594 27 C 2.565415 3.082484 4.461590 4.847628 3.916143 28 H 2.821054 2.959321 4.342712 4.935501 4.204938 29 H 2.875762 3.115541 4.479688 5.011250 4.230497 30 H 3.468307 4.148082 5.505333 5.774779 4.705794 31 Fe 2.074008 2.077281 2.089384 2.089680 2.075702 21 22 23 24 25 21 H 0.000000 22 H 2.704154 0.000000 23 H 4.355677 2.681726 0.000000 24 H 4.357936 4.349447 2.684030 0.000000 25 C 2.899421 4.728752 4.758976 3.002416 0.000000 26 O 2.776039 5.144677 5.697643 4.197663 1.217031 27 C 4.388343 5.907825 5.304803 2.906582 1.515437 28 H 4.813963 5.997879 5.062234 2.556503 2.165382 29 H 4.797500 6.073521 5.233685 2.781139 2.150480 30 H 4.991805 6.809388 6.375794 3.982508 2.137283 31 Fe 2.830513 2.842817 2.843550 2.839444 3.154122 26 27 28 29 30 26 O 0.000000 27 C 2.384887 0.000000 28 H 3.139854 1.092623 0.000000 29 H 3.059803 1.093861 1.761076 0.000000 30 H 2.506594 1.088103 1.784233 1.779333 0.000000 31 Fe 3.823236 4.032223 3.759617 4.552743 4.889368 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.363241 -0.244618 1.885938 2 6 0 -3.066669 -0.111208 0.405816 3 6 0 -1.913213 0.725319 0.004714 4 6 0 -0.973500 1.404793 0.850663 5 6 0 -0.028923 2.058416 0.018788 6 6 0 -0.368570 1.789598 -1.338235 7 6 0 -1.522806 0.968506 -1.351005 8 1 0 -2.030035 0.571044 -2.214779 9 1 0 0.180859 2.128013 -2.202437 10 1 0 0.820429 2.634393 0.352061 11 1 0 -0.978302 1.416161 1.928930 12 8 0 -3.766518 -0.654243 -0.428715 13 1 0 -4.182893 -0.946407 2.025922 14 1 0 -2.483830 -0.588222 2.435876 15 1 0 -3.646083 0.727869 2.299242 16 6 0 1.913898 -0.726018 0.012079 17 6 0 0.973768 -1.396883 0.864528 18 6 0 0.029332 -2.058646 0.038975 19 6 0 0.369312 -1.803282 -1.320586 20 6 0 1.523499 -0.982403 -1.341274 21 1 0 2.031040 -0.593515 -2.208759 22 1 0 -0.180354 -2.149613 -2.181504 23 1 0 -0.819858 -2.631562 0.377874 24 1 0 0.978453 -1.398314 1.942864 25 6 0 3.065871 0.115840 0.405162 26 8 0 3.765955 0.650757 -0.434428 27 6 0 3.361221 0.265168 1.884019 28 1 0 2.480694 0.612064 2.430059 29 1 0 3.646320 -0.702334 2.307328 30 1 0 4.179103 0.970375 2.017136 31 26 0 0.000349 -0.001906 -0.327776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8846798 0.3440143 0.3335547 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1634.0125047911 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001600 -0.000033 0.000059 Ang= -0.18 deg. 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. SCF Done: E(RB3LYP) = -1956.30582302 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001218 0.000017386 -0.000003808 2 6 0.000011468 0.000022280 -0.000012227 3 6 -0.000000453 -0.000052346 0.000042261 4 6 -0.000025876 -0.000026717 0.000007619 5 6 0.000013017 0.000025852 0.000034711 6 6 0.000003846 -0.000022440 -0.000007630 7 6 -0.000007414 0.000020888 0.000000621 8 1 0.000004905 -0.000004240 0.000006372 9 1 -0.000010610 0.000016699 0.000003678 10 1 -0.000004336 -0.000020266 -0.000018921 11 1 0.000004635 0.000010923 -0.000000326 12 8 -0.000003987 -0.000002258 0.000000945 13 1 -0.000002409 0.000002623 0.000000864 14 1 -0.000001355 0.000000648 -0.000000245 15 1 -0.000004481 0.000002262 -0.000000803 16 6 -0.000192853 -0.000066697 0.000029899 17 6 0.000022679 0.000091846 0.000014218 18 6 -0.000009947 0.000010249 0.000050767 19 6 -0.000051366 -0.000025703 -0.000021352 20 6 0.000089365 0.000020424 -0.000012411 21 1 -0.000020224 -0.000013871 0.000010358 22 1 0.000008159 0.000015460 0.000004833 23 1 0.000004090 0.000002281 -0.000005498 24 1 0.000022631 -0.000039687 0.000010029 25 6 0.000124200 0.000062535 -0.000035280 26 8 0.000005941 -0.000012342 0.000024965 27 6 0.000008288 -0.000033608 -0.000004266 28 1 0.000011272 -0.000005824 -0.000000435 29 1 0.000005054 0.000010610 0.000001850 30 1 -0.000008340 -0.000000559 -0.000010124 31 26 0.000002885 -0.000006409 -0.000110662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192853 RMS 0.000035483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137915 RMS 0.000010587 Search for a local minimum. Step number 33 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -3.36D-07 DEPred=-1.81D-07 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.61D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00060 0.00110 0.00327 0.00536 0.00989 Eigenvalues --- 0.01154 0.02354 0.02871 0.03031 0.03125 Eigenvalues --- 0.03152 0.03240 0.03287 0.03456 0.03477 Eigenvalues --- 0.03547 0.03594 0.03601 0.03671 0.03738 Eigenvalues --- 0.03768 0.03795 0.03817 0.03862 0.03922 Eigenvalues --- 0.04035 0.04158 0.04537 0.04723 0.04970 Eigenvalues --- 0.05347 0.05570 0.05834 0.07148 0.07218 Eigenvalues --- 0.07383 0.07976 0.08103 0.10535 0.11112 Eigenvalues --- 0.11665 0.12359 0.13168 0.13950 0.13970 Eigenvalues --- 0.15142 0.15695 0.15987 0.16004 0.16019 Eigenvalues --- 0.16126 0.16356 0.17047 0.21410 0.22917 Eigenvalues --- 0.24970 0.25055 0.25816 0.27679 0.28832 Eigenvalues --- 0.29559 0.30246 0.30757 0.32919 0.34151 Eigenvalues --- 0.34381 0.34537 0.34551 0.34691 0.34791 Eigenvalues --- 0.34813 0.34949 0.35027 0.35122 0.35512 Eigenvalues --- 0.36134 0.36136 0.36140 0.36167 0.36183 Eigenvalues --- 0.36209 0.36235 0.36288 0.37789 0.52755 Eigenvalues --- 0.95566 0.96445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.82772675D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.65250 -0.63547 -0.01703 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00195177 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86374 0.00000 -0.00000 0.00001 0.00001 2.86375 R2 2.05619 0.00000 0.00000 0.00000 0.00000 2.05619 R3 2.06479 -0.00000 -0.00000 -0.00001 -0.00001 2.06478 R4 2.06711 -0.00000 0.00000 0.00000 0.00000 2.06711 R5 2.79725 -0.00000 -0.00000 -0.00001 -0.00001 2.79725 R6 2.29982 0.00000 -0.00000 0.00000 0.00000 2.29982 R7 2.71251 -0.00001 -0.00000 -0.00001 -0.00001 2.71250 R8 2.70537 -0.00001 0.00001 -0.00001 0.00000 2.70537 R9 3.91913 -0.00000 -0.00001 0.00004 0.00003 3.91916 R10 2.68012 0.00000 -0.00001 0.00001 0.00000 2.68013 R11 2.03776 0.00000 0.00000 0.00000 0.00000 2.03777 R12 3.92586 0.00000 0.00004 0.00001 0.00005 3.92590 R13 2.69187 -0.00000 0.00003 -0.00001 0.00002 2.69189 R14 2.03900 -0.00000 -0.00000 -0.00000 -0.00000 2.03899 R15 3.94853 0.00001 0.00000 0.00000 0.00001 3.94853 R16 2.67689 -0.00001 -0.00002 0.00000 -0.00001 2.67688 R17 2.03814 0.00000 -0.00000 0.00000 0.00000 2.03814 R18 3.94886 0.00001 -0.00004 0.00002 -0.00002 3.94884 R19 2.03649 -0.00000 0.00000 -0.00000 -0.00000 2.03649 R20 3.92258 0.00000 -0.00004 0.00002 -0.00002 3.92256 R21 2.71264 -0.00003 -0.00007 -0.00003 -0.00010 2.71255 R22 2.70549 -0.00002 -0.00004 -0.00003 -0.00007 2.70542 R23 2.79672 0.00014 0.00008 0.00020 0.00028 2.79700 R24 3.91931 -0.00000 -0.00016 0.00000 -0.00016 3.91915 R25 2.68010 0.00002 0.00003 0.00001 0.00004 2.68014 R26 2.03778 -0.00001 -0.00002 0.00000 -0.00002 2.03776 R27 3.92549 0.00000 0.00004 0.00011 0.00015 3.92564 R28 2.69192 -0.00002 -0.00001 -0.00002 -0.00003 2.69189 R29 2.03899 0.00000 -0.00000 0.00000 0.00000 2.03899 R30 3.94836 0.00000 -0.00000 0.00004 0.00004 3.94840 R31 2.67676 0.00002 0.00004 0.00003 0.00007 2.67683 R32 2.03815 -0.00000 -0.00000 -0.00000 -0.00001 2.03815 R33 3.94892 0.00001 -0.00002 -0.00001 -0.00004 3.94889 R34 2.03649 0.00000 0.00000 -0.00000 0.00000 2.03649 R35 3.92251 0.00001 -0.00004 0.00003 -0.00001 3.92250 R36 2.29986 0.00002 -0.00002 -0.00000 -0.00002 2.29983 R37 2.86376 0.00002 0.00002 -0.00002 0.00000 2.86376 R38 2.06476 -0.00000 -0.00004 0.00001 -0.00002 2.06473 R39 2.06710 0.00001 0.00002 0.00001 0.00003 2.06713 R40 2.05622 -0.00001 -0.00001 -0.00001 -0.00002 2.05620 A1 1.90695 -0.00000 0.00000 -0.00001 -0.00001 1.90694 A2 1.94095 0.00000 0.00002 0.00002 0.00004 1.94099 A3 1.91917 0.00000 -0.00002 -0.00000 -0.00002 1.91915 A4 1.91634 0.00000 0.00000 0.00001 0.00002 1.91636 A5 1.90712 -0.00000 -0.00000 -0.00002 -0.00002 1.90710 A6 1.87289 -0.00000 -0.00001 0.00000 -0.00000 1.87288 A7 2.05659 0.00000 -0.00000 0.00001 0.00001 2.05660 A8 2.11522 -0.00000 0.00000 -0.00001 -0.00001 2.11521 A9 2.11117 -0.00000 -0.00000 -0.00000 -0.00001 2.11116 A10 2.23694 -0.00000 0.00002 -0.00004 -0.00002 2.23692 A11 2.17135 0.00000 -0.00001 0.00004 0.00002 2.17138 A12 2.17034 -0.00001 0.00011 -0.00017 -0.00006 2.17027 A13 1.87461 0.00000 -0.00001 -0.00000 -0.00001 1.87460 A14 1.88441 -0.00000 0.00001 0.00001 0.00001 1.88442 A15 2.20357 0.00000 0.00001 0.00002 0.00003 2.20360 A16 2.19520 -0.00000 -0.00002 -0.00003 -0.00004 2.19516 A17 2.18515 -0.00001 -0.00008 -0.00007 -0.00014 2.18501 A18 1.88915 -0.00000 -0.00000 -0.00001 -0.00001 1.88913 A19 2.20075 0.00000 -0.00003 -0.00004 -0.00007 2.20068 A20 2.19281 0.00000 0.00003 0.00006 0.00009 2.19291 A21 2.17313 0.00000 0.00005 0.00010 0.00015 2.17328 A22 1.88836 0.00000 -0.00001 0.00001 -0.00000 1.88836 A23 2.19278 -0.00000 0.00001 0.00003 0.00004 2.19283 A24 2.20153 -0.00000 -0.00001 -0.00004 -0.00005 2.20149 A25 2.17308 -0.00001 -0.00002 -0.00009 -0.00011 2.17297 A26 1.88823 -0.00000 0.00001 -0.00000 0.00001 1.88824 A27 2.17490 0.00000 0.00000 0.00004 0.00004 2.17494 A28 2.21996 -0.00000 -0.00001 -0.00003 -0.00005 2.21992 A29 2.17494 -0.00000 -0.00001 0.00000 -0.00001 2.17494 A30 1.87452 0.00001 0.00004 0.00002 0.00006 1.87458 A31 2.23687 -0.00001 0.00002 -0.00000 0.00002 2.23689 A32 2.17146 -0.00001 -0.00004 -0.00001 -0.00005 2.17142 A33 2.16891 0.00000 0.00056 0.00017 0.00073 2.16964 A34 1.88444 -0.00000 -0.00002 0.00000 -0.00002 1.88442 A35 2.20386 -0.00000 -0.00003 -0.00005 -0.00008 2.20378 A36 2.19489 0.00001 0.00005 0.00005 0.00010 2.19499 A37 2.18572 -0.00001 -0.00010 -0.00021 -0.00031 2.18540 A38 1.88912 -0.00000 0.00002 -0.00001 0.00001 1.88913 A39 2.20064 0.00000 -0.00001 -0.00002 -0.00003 2.20061 A40 2.19296 -0.00000 -0.00000 0.00002 0.00002 2.19298 A41 2.17353 -0.00000 -0.00000 -0.00001 -0.00001 2.17352 A42 1.88841 -0.00000 -0.00003 0.00000 -0.00003 1.88838 A43 2.19276 0.00000 0.00002 0.00004 0.00005 2.19282 A44 2.20148 0.00000 0.00001 -0.00003 -0.00002 2.20146 A45 2.17252 0.00000 -0.00002 0.00006 0.00005 2.17256 A46 1.88827 -0.00001 -0.00000 -0.00001 -0.00002 1.88825 A47 2.17472 0.00001 0.00002 0.00009 0.00011 2.17483 A48 2.22011 -0.00000 -0.00002 -0.00007 -0.00009 2.22002 A49 2.17508 -0.00000 -0.00000 -0.00004 -0.00004 2.17504 A50 2.11127 -0.00002 0.00006 -0.00007 -0.00001 2.11126 A51 2.05663 0.00001 -0.00003 0.00000 -0.00003 2.05660 A52 2.11507 0.00001 -0.00003 0.00007 0.00004 2.11511 A53 1.94111 0.00001 0.00013 -0.00003 0.00010 1.94121 A54 1.91908 -0.00001 -0.00027 0.00007 -0.00020 1.91888 A55 1.90683 0.00001 0.00011 -0.00000 0.00011 1.90694 A56 1.87283 0.00000 0.00009 -0.00002 0.00007 1.87290 A57 1.91648 -0.00001 0.00003 -0.00002 0.00001 1.91649 A58 1.90709 -0.00001 -0.00010 0.00001 -0.00009 1.90700 A59 1.17529 -0.00000 0.00000 -0.00000 -0.00000 1.17529 A60 1.17451 -0.00000 0.00001 -0.00001 0.00000 1.17451 A61 2.81597 0.00000 0.00125 0.00009 0.00134 2.81731 A62 2.18441 0.00001 0.00082 0.00010 0.00093 2.18534 A63 1.90692 0.00000 -0.00007 0.00005 -0.00003 1.90689 A64 2.14284 -0.00000 -0.00095 -0.00003 -0.00098 2.14187 A65 2.74138 0.00000 -0.00130 -0.00006 -0.00135 2.74003 A66 1.17128 -0.00000 0.00000 -0.00001 -0.00001 1.17127 A67 1.18002 -0.00000 -0.00000 -0.00001 -0.00001 1.18001 A68 2.18457 0.00001 0.00090 0.00006 0.00096 2.18553 A69 1.92708 0.00001 -0.00004 0.00007 0.00004 1.92712 A70 2.18154 0.00000 -0.00095 0.00002 -0.00093 2.18060 A71 2.78179 -0.00000 -0.00137 -0.00003 -0.00140 2.78040 A72 2.79577 -0.00000 0.00135 0.00004 0.00138 2.79716 A73 1.17071 -0.00000 0.00000 -0.00000 0.00000 1.17071 A74 1.90711 0.00000 0.00006 -0.00000 0.00006 1.90717 A75 2.18161 -0.00000 -0.00088 0.00000 -0.00087 2.18074 A76 2.79852 0.00000 -0.00133 -0.00001 -0.00133 2.79718 A77 2.76872 0.00000 0.00137 0.00001 0.00137 2.77009 A78 2.16162 -0.00000 0.00099 -0.00000 0.00098 2.16260 A79 2.14296 0.00000 -0.00082 -0.00005 -0.00087 2.14209 A80 2.78190 -0.00000 -0.00124 -0.00005 -0.00130 2.78061 A81 2.76865 -0.00000 0.00129 0.00003 0.00131 2.76996 A82 2.14180 0.00000 0.00093 0.00000 0.00093 2.14273 A83 1.87383 0.00000 0.00009 -0.00004 0.00006 1.87389 A84 2.74148 -0.00000 -0.00123 -0.00008 -0.00131 2.74016 A85 2.79560 0.00001 0.00123 0.00008 0.00131 2.79691 A86 2.16145 0.00000 0.00085 0.00004 0.00090 2.16234 A87 1.87377 0.00000 -0.00000 -0.00002 -0.00002 1.87375 A88 2.11601 0.00000 -0.00084 -0.00006 -0.00090 2.11510 A89 1.17533 -0.00000 0.00001 -0.00001 -0.00000 1.17532 A90 1.17448 -0.00000 0.00003 -0.00000 0.00003 1.17451 A91 1.17132 -0.00000 0.00001 -0.00002 -0.00001 1.17131 A92 1.18011 -0.00001 -0.00001 -0.00003 -0.00004 1.18007 A93 1.17075 -0.00000 -0.00000 -0.00001 -0.00001 1.17074 D1 -3.06454 0.00000 0.00009 0.00013 0.00022 -3.06433 D2 0.09893 -0.00000 0.00011 0.00006 0.00017 0.09911 D3 -0.94637 0.00000 0.00011 0.00015 0.00026 -0.94612 D4 2.21710 -0.00000 0.00013 0.00008 0.00021 2.21732 D5 1.12560 0.00000 0.00010 0.00017 0.00026 1.12586 D6 -1.99411 0.00000 0.00012 0.00010 0.00022 -1.99389 D7 0.05082 -0.00000 0.00005 -0.00027 -0.00023 0.05059 D8 -3.11962 -0.00001 0.00022 -0.00054 -0.00032 -3.11994 D9 1.62949 -0.00001 0.00017 -0.00044 -0.00027 1.62922 D10 -3.11261 0.00000 0.00002 -0.00020 -0.00018 -3.11279 D11 0.00014 -0.00001 0.00019 -0.00047 -0.00028 -0.00014 D12 -1.53393 -0.00001 0.00015 -0.00038 -0.00023 -1.53416 D13 3.12221 -0.00001 0.00013 -0.00022 -0.00009 3.12211 D14 -0.01557 -0.00001 0.00026 -0.00015 0.00011 -0.01547 D15 0.00556 -0.00000 -0.00002 0.00001 -0.00001 0.00554 D16 -3.13222 0.00000 0.00011 0.00008 0.00019 -3.13204 D17 -3.12391 0.00001 -0.00012 0.00020 0.00008 -3.12383 D18 0.00405 0.00001 -0.00013 0.00022 0.00009 0.00413 D19 -0.00609 0.00000 0.00002 -0.00002 0.00000 -0.00608 D20 3.12187 -0.00000 0.00001 0.00000 0.00001 3.12188 D21 -2.80370 0.00000 -0.00003 0.00005 0.00003 -2.80368 D22 2.72269 0.00000 -0.00003 0.00006 0.00002 2.72271 D23 -1.35182 0.00000 -0.00079 -0.00003 -0.00082 -1.35264 D24 -0.74798 -0.00000 -0.00119 0.00005 -0.00114 -0.74912 D25 -0.02429 0.00001 -0.00145 0.00004 -0.00142 -0.02570 D26 0.71026 0.00000 -0.00131 0.00006 -0.00125 0.70901 D27 1.31137 0.00001 -0.00136 0.00014 -0.00122 1.31014 D28 -0.00294 0.00000 0.00001 0.00001 0.00002 -0.00292 D29 -3.11291 -0.00000 -0.00005 -0.00014 -0.00019 -3.11310 D30 3.13486 -0.00000 -0.00012 -0.00006 -0.00018 3.13468 D31 0.02489 -0.00001 -0.00017 -0.00021 -0.00039 0.02451 D32 -2.75742 0.00000 0.00002 0.00003 0.00005 -2.75737 D33 2.77113 0.00000 0.00002 0.00003 0.00004 2.77117 D34 -0.75154 0.00000 -0.00111 -0.00006 -0.00116 -0.75271 D35 -0.00038 -0.00001 -0.00133 -0.00005 -0.00137 -0.00175 D36 0.73711 0.00000 -0.00114 -0.00002 -0.00115 0.73596 D37 1.37994 0.00001 -0.00121 0.00009 -0.00112 1.37882 D38 -1.40459 -0.00000 -0.00108 -0.00016 -0.00124 -1.40583 D39 -0.00084 -0.00000 0.00000 -0.00002 -0.00002 -0.00086 D40 -3.10995 0.00001 0.00001 0.00010 0.00012 -3.10983 D41 3.10931 0.00000 0.00006 0.00012 0.00018 3.10949 D42 0.00020 0.00001 0.00007 0.00025 0.00032 0.00052 D43 2.76780 -0.00000 -0.00004 -0.00006 -0.00010 2.76769 D44 -2.74830 -0.00000 -0.00004 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-2.75708 -0.00000 -0.00004 -0.00006 -0.00009 -2.75717 D99 2.77153 -0.00001 -0.00005 -0.00007 -0.00013 2.77141 D100 -0.00090 -0.00000 0.00001 -0.00001 -0.00000 -0.00091 D101 -3.10914 -0.00001 0.00002 -0.00013 -0.00011 -3.10925 D102 3.10972 -0.00000 0.00000 0.00000 0.00000 3.10972 D103 0.00149 -0.00001 0.00001 -0.00012 -0.00010 0.00138 D104 -0.03077 -0.00000 -0.00141 -0.00011 -0.00153 -0.03230 D105 0.70802 -0.00000 -0.00123 -0.00010 -0.00133 0.70670 D106 1.30268 0.00000 -0.00119 0.00000 -0.00119 1.30149 D107 -1.37031 -0.00000 -0.00095 -0.00019 -0.00114 -1.37145 D108 -0.77221 -0.00000 -0.00120 -0.00012 -0.00132 -0.77353 D109 2.76768 0.00000 -0.00003 -0.00003 -0.00006 2.76762 D110 -2.74841 -0.00001 -0.00002 -0.00004 -0.00006 -2.74847 D111 0.00458 -0.00000 -0.00008 -0.00004 -0.00012 0.00446 D112 -3.12325 0.00000 -0.00002 0.00003 0.00002 -3.12324 D113 3.11260 0.00000 -0.00009 0.00008 -0.00001 3.11259 D114 -0.01523 0.00001 -0.00003 0.00015 0.00013 -0.01511 D115 0.68651 -0.00000 -0.00110 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-1.99241 -0.00000 0.00177 -0.00058 0.00118 -1.99122 D134 0.10047 -0.00001 0.00155 -0.00053 0.00102 0.10149 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007415 0.001800 NO RMS Displacement 0.001952 0.001200 NO Predicted change in Energy=-1.414078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125400 -0.078466 0.048944 2 6 0 -0.098407 -0.016837 1.562879 3 6 0 1.222104 -0.028182 2.231631 4 6 0 2.523264 -0.034376 1.625576 5 6 0 3.489528 -0.018563 2.663628 6 6 0 2.802944 0.001391 3.911573 7 6 0 1.410665 -0.000840 3.650514 8 1 0 0.612223 0.027029 4.373752 9 1 0 3.267657 0.044265 4.883914 10 1 0 4.560500 0.006259 2.534714 11 1 0 2.734202 -0.045048 0.568123 12 8 0 -1.128052 0.017460 2.210778 13 1 0 -1.152980 0.016992 -0.295877 14 1 0 0.487252 0.712694 -0.389889 15 1 0 0.282891 -1.033865 -0.293204 16 6 0 3.452039 3.376474 2.669845 17 6 0 2.486068 3.377463 1.608091 18 6 0 1.193752 3.366331 2.192287 19 6 0 1.344845 3.354367 3.608687 20 6 0 2.729844 3.356829 3.905829 21 1 0 3.186906 3.334129 4.881504 22 1 0 0.540509 3.315926 4.326194 23 1 0 0.255758 3.339652 1.659685 24 1 0 2.699892 3.382301 0.551176 25 6 0 4.928234 3.362092 2.563257 26 8 0 5.627684 3.332579 3.558763 27 6 0 5.538119 3.414788 1.176961 28 1 0 5.139580 2.622240 0.539130 29 1 0 5.297220 4.368959 0.699372 30 1 0 6.618792 3.315809 1.256292 31 26 0 2.271207 1.675039 2.778994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515430 0.000000 3 C 2.565622 1.480238 0.000000 4 C 3.082716 2.622479 1.435395 0.000000 5 C 4.461823 3.752989 2.308230 1.418262 0.000000 6 C 4.847833 3.732899 2.306976 2.303320 1.424487 7 C 3.916226 2.576000 1.431619 2.310708 2.301289 8 H 4.388529 2.899643 2.227934 3.347883 3.347460 9 H 5.908031 4.728994 3.350245 3.343212 2.232229 10 H 5.305081 4.759244 3.352303 2.231258 1.078988 11 H 2.906542 3.002334 2.248107 1.078340 2.227635 12 O 2.384962 1.217013 2.350692 3.698278 4.639873 13 H 1.088088 2.137345 3.468625 4.148421 5.505707 14 H 1.092635 2.165298 2.821572 2.960669 4.344233 15 H 1.093870 2.150530 2.875467 3.114477 4.478417 16 C 5.621726 5.034441 4.093449 3.686057 3.395249 17 C 4.603710 4.266477 3.685760 3.412087 3.695143 18 C 4.266229 3.675821 3.394860 3.695074 4.117069 19 C 5.159238 4.199205 3.654174 4.099388 4.107245 20 C 5.901630 4.986987 4.066266 4.091760 3.676065 21 H 6.780178 5.747654 4.710352 4.731629 4.031265 22 H 5.500928 4.376235 4.004351 4.738057 4.751806 23 H 3.797802 3.376511 3.550106 4.065319 4.768939 24 H 4.495711 4.517539 4.079115 3.585975 4.080668 25 C 6.610478 6.138814 5.033819 4.266043 3.675428 26 O 7.553280 6.927500 5.697819 4.971018 4.074694 27 C 6.749125 6.610250 5.620886 4.602971 4.265536 28 H 5.937516 5.953931 5.023536 3.883694 3.769615 29 H 7.043256 7.006685 6.187830 5.286024 5.135796 30 H 7.646105 7.504751 6.423225 5.304099 4.784446 31 Fe 4.033816 3.155384 2.073930 2.077499 2.089474 6 7 8 9 10 6 C 0.000000 7 C 1.416544 0.000000 8 H 2.239090 1.077665 0.000000 9 H 1.078537 2.229737 2.704051 0.000000 10 H 2.232659 3.341634 4.355615 2.681721 0.000000 11 H 3.344479 3.354823 4.357844 4.349552 2.684302 12 O 4.283187 2.918606 2.776167 5.144767 5.697779 13 H 5.775138 4.706017 4.992142 6.809773 6.376222 14 H 4.936695 4.205553 4.814357 5.999203 5.063961 15 H 5.010247 4.229885 4.797337 6.072375 5.232296 16 C 3.654367 4.066345 4.710269 4.004961 3.550394 17 C 4.099305 4.091566 4.731341 4.738365 4.065331 18 C 4.107100 3.675774 4.030869 4.752059 4.768892 19 C 3.668820 3.356113 3.491881 4.034871 4.764838 20 C 3.356239 3.616539 3.973768 3.495565 4.056794 21 H 3.492182 3.973963 4.221814 3.290856 4.297546 22 H 4.034435 3.494947 3.290023 4.295598 5.506689 23 H 4.764782 4.056611 4.297290 5.506974 5.514344 24 H 4.767960 4.765883 5.498027 5.498860 4.335199 25 C 4.198705 4.986454 5.747041 4.376178 3.376042 26 O 4.381831 5.376183 6.061824 4.258963 3.640325 27 C 5.158543 5.900919 6.779442 5.500629 3.797013 28 H 4.868479 5.519607 6.475833 5.387689 3.340815 29 H 5.967855 6.550548 7.369031 6.350787 4.790030 30 H 5.709342 6.622465 7.524195 5.923914 4.101714 31 Fe 2.089636 2.075728 2.830445 2.843066 2.843477 11 12 13 14 15 11 H 0.000000 12 O 4.197527 0.000000 13 H 3.982527 2.506780 0.000000 14 H 2.557488 3.139431 1.784152 0.000000 15 H 2.780030 3.060387 1.779334 1.761130 0.000000 16 C 4.079134 5.698329 6.425560 5.024704 6.186618 17 C 3.585622 4.971390 5.306649 3.884351 5.284763 18 C 4.080245 4.075053 4.787085 3.769425 5.135081 19 C 4.767742 4.382273 5.711639 4.868522 5.967334 20 C 4.765823 5.376611 6.624588 5.520313 6.549630 21 H 5.498094 6.062338 7.526173 6.476700 7.368194 22 H 5.498321 4.258986 5.925741 5.387123 6.350267 23 H 4.334788 3.640824 4.104733 3.339948 4.789798 24 H 3.427563 5.359999 5.185308 3.592795 5.104644 25 C 4.516961 6.927439 7.506364 5.955057 7.004500 26 O 5.359528 7.645067 8.475185 6.991401 7.903816 27 C 4.494786 7.553043 7.647553 5.938652 7.040548 28 H 3.591811 6.990171 6.861549 5.114058 6.135740 29 H 5.105854 7.905948 7.844438 6.139263 7.437688 30 H 5.182565 8.473710 8.584396 6.861625 7.839914 31 Fe 2.839192 3.824317 4.891728 3.761704 4.553016 16 17 18 19 20 16 C 0.000000 17 C 1.435417 0.000000 18 C 2.308251 1.418270 0.000000 19 C 2.306985 2.303326 1.424487 0.000000 20 C 1.431645 2.310726 2.301281 1.416518 0.000000 21 H 2.227897 3.347878 3.347475 2.239121 1.077666 22 H 3.350249 3.343213 2.232225 1.078541 2.229702 23 H 3.352311 2.231227 1.078985 2.232697 3.341640 24 H 2.248226 1.078338 2.227545 3.344444 3.354884 25 C 1.480108 2.622357 3.752864 3.732782 2.575935 26 O 2.350645 3.698228 4.639843 4.283185 2.918650 27 C 2.565521 3.082577 4.461699 4.847730 3.916182 28 H 2.820746 2.958744 4.342367 4.935403 4.204891 29 H 2.876192 3.116314 4.480235 5.011465 4.230507 30 H 3.468449 4.148129 5.505424 5.774926 4.705916 31 Fe 2.073924 2.077361 2.089403 2.089661 2.075698 21 22 23 24 25 21 H 0.000000 22 H 2.704093 0.000000 23 H 4.355661 2.681775 0.000000 24 H 4.357895 4.349495 2.684101 0.000000 25 C 2.899530 4.728870 4.759094 3.002398 0.000000 26 O 2.776156 5.144762 5.697731 4.197621 1.217018 27 C 4.388433 5.907922 5.304904 2.906578 1.515438 28 H 4.814139 5.997876 5.061822 2.555370 2.165442 29 H 4.797346 6.073633 5.234311 2.782368 2.150349 30 H 4.992028 6.809540 6.375853 3.982385 2.137355 31 Fe 2.830484 2.842826 2.843558 2.839311 3.154756 26 27 28 29 30 26 O 0.000000 27 C 2.384903 0.000000 28 H 3.140226 1.092610 0.000000 29 H 3.059315 1.093876 1.761124 0.000000 30 H 2.506781 1.088092 1.784217 1.779280 0.000000 31 Fe 3.823796 4.033107 3.760551 4.553986 4.890015 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.365199 -0.252908 1.882919 2 6 0 -3.067474 -0.112772 0.403646 3 6 0 -1.913648 0.725470 0.007235 4 6 0 -0.974686 1.401199 0.856999 5 6 0 -0.029262 2.058343 0.028867 6 6 0 -0.367665 1.795446 -1.329637 7 6 0 -1.521942 0.974508 -1.347047 8 1 0 -2.028360 0.580861 -2.213040 9 1 0 0.182629 2.137450 -2.191873 10 1 0 0.819702 2.632918 0.365523 11 1 0 -0.980380 1.407778 1.935304 12 8 0 -3.766702 -0.651974 -0.433886 13 1 0 -4.184871 -0.955428 2.019071 14 1 0 -2.486193 -0.598842 2.432035 15 1 0 -3.648535 0.717668 2.300358 16 6 0 1.913903 -0.725797 0.009086 17 6 0 0.974710 -1.399190 0.860485 18 6 0 0.029275 -2.058307 0.033922 19 6 0 0.367840 -1.798890 -1.325209 20 6 0 1.522169 -0.978115 -1.344609 21 1 0 2.028794 -0.586705 -2.211495 22 1 0 -0.182711 -2.142580 -2.186616 23 1 0 -0.819638 -2.632108 0.372017 24 1 0 0.980415 -1.403531 1.938799 25 6 0 3.067152 0.113953 0.403493 26 8 0 3.766479 0.651185 -0.435230 27 6 0 3.364556 0.258064 1.882458 28 1 0 2.484733 0.602609 2.431089 29 1 0 3.650662 -0.710942 2.301667 30 1 0 4.182416 0.962997 2.017060 31 26 0 0.000182 -0.000455 -0.326639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8852571 0.3439253 0.3333886 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1633.9622647462 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001894 -0.000046 0.000044 Ang= -0.22 deg. 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. SCF Done: E(RB3LYP) = -1956.30582320 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000470 0.000011936 -0.000003017 2 6 0.000009922 0.000027688 -0.000011476 3 6 0.000000480 -0.000048980 0.000037467 4 6 -0.000014196 -0.000015314 0.000007780 5 6 0.000005901 0.000018063 0.000026474 6 6 0.000005058 -0.000014497 -0.000004095 7 6 -0.000007942 0.000014555 0.000002204 8 1 0.000002538 -0.000001978 0.000003870 9 1 -0.000006572 0.000010686 0.000002139 10 1 -0.000003174 -0.000015665 -0.000011325 11 1 0.000001651 0.000004604 0.000000240 12 8 -0.000004379 -0.000002729 0.000000805 13 1 -0.000002159 0.000002827 0.000000667 14 1 -0.000001539 0.000000624 0.000000338 15 1 -0.000004016 0.000001909 -0.000001125 16 6 -0.000077978 0.000001151 0.000034905 17 6 -0.000003587 0.000057864 0.000014257 18 6 -0.000001300 0.000005772 0.000025103 19 6 -0.000018310 -0.000019149 -0.000004783 20 6 0.000044412 0.000004599 -0.000001623 21 1 -0.000012694 -0.000008080 0.000005918 22 1 0.000005315 0.000011108 0.000003473 23 1 0.000003241 0.000003999 -0.000003967 24 1 0.000014003 -0.000022531 0.000003212 25 6 0.000063331 0.000009364 -0.000033494 26 8 0.000000081 -0.000004817 0.000021854 27 6 -0.000002479 -0.000012582 -0.000000654 28 1 0.000005718 -0.000006399 -0.000002908 29 1 0.000004677 0.000000816 -0.000004930 30 1 -0.000001143 -0.000001337 -0.000000084 31 26 -0.000005330 -0.000013507 -0.000107226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107226 RMS 0.000020961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061734 RMS 0.000005543 Search for a local minimum. Step number 34 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.80D-07 DEPred=-1.41D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.11D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00059 0.00114 0.00324 0.00535 0.00955 Eigenvalues --- 0.01154 0.02377 0.02721 0.02993 0.03078 Eigenvalues --- 0.03141 0.03196 0.03262 0.03364 0.03480 Eigenvalues --- 0.03542 0.03558 0.03602 0.03657 0.03739 Eigenvalues --- 0.03766 0.03772 0.03806 0.03825 0.03893 Eigenvalues --- 0.03990 0.04167 0.04531 0.04708 0.04919 Eigenvalues --- 0.05350 0.05534 0.05833 0.07137 0.07218 Eigenvalues --- 0.07382 0.07976 0.08110 0.10469 0.11108 Eigenvalues --- 0.11663 0.12260 0.13171 0.13765 0.13949 Eigenvalues --- 0.15091 0.15697 0.15963 0.16001 0.16019 Eigenvalues --- 0.16172 0.16361 0.17186 0.21042 0.22887 Eigenvalues --- 0.24681 0.25039 0.25117 0.27806 0.28835 Eigenvalues --- 0.29438 0.30261 0.30756 0.32991 0.34177 Eigenvalues --- 0.34381 0.34536 0.34549 0.34629 0.34791 Eigenvalues --- 0.34813 0.34887 0.35028 0.35134 0.35513 Eigenvalues --- 0.36133 0.36136 0.36140 0.36167 0.36183 Eigenvalues --- 0.36209 0.36237 0.36288 0.37770 0.47935 Eigenvalues --- 0.94106 0.96400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.21772002D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.09615 -2.00000 0.90385 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040125 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86375 0.00000 0.00001 0.00001 0.00001 2.86376 R2 2.05619 0.00000 0.00000 0.00000 0.00000 2.05619 R3 2.06478 -0.00000 -0.00001 -0.00001 -0.00001 2.06477 R4 2.06711 0.00000 0.00000 0.00000 0.00000 2.06712 R5 2.79725 -0.00000 -0.00001 -0.00001 -0.00001 2.79723 R6 2.29982 0.00000 0.00000 0.00000 0.00001 2.29983 R7 2.71250 -0.00000 -0.00001 -0.00000 -0.00001 2.71249 R8 2.70537 -0.00001 -0.00001 -0.00001 -0.00002 2.70534 R9 3.91916 -0.00000 0.00005 0.00003 0.00008 3.91924 R10 2.68013 0.00000 0.00001 0.00000 0.00002 2.68014 R11 2.03777 0.00000 0.00000 0.00000 0.00000 2.03777 R12 3.92590 0.00000 0.00000 0.00001 0.00001 3.92592 R13 2.69189 -0.00000 -0.00002 -0.00000 -0.00002 2.69187 R14 2.03899 -0.00000 -0.00000 -0.00000 -0.00000 2.03899 R15 3.94853 0.00001 0.00000 0.00001 0.00001 3.94855 R16 2.67688 -0.00000 0.00001 -0.00000 0.00001 2.67689 R17 2.03814 0.00000 0.00000 0.00000 0.00000 2.03814 R18 3.94884 0.00001 0.00003 0.00001 0.00004 3.94888 R19 2.03649 -0.00000 -0.00000 -0.00000 -0.00000 2.03649 R20 3.92256 0.00000 0.00003 0.00000 0.00004 3.92259 R21 2.71255 -0.00001 -0.00001 -0.00004 -0.00006 2.71249 R22 2.70542 -0.00001 -0.00002 -0.00004 -0.00006 2.70535 R23 2.79700 0.00006 0.00019 0.00008 0.00027 2.79727 R24 3.91915 0.00000 0.00004 -0.00001 0.00004 3.91918 R25 2.68014 0.00001 0.00001 0.00001 0.00002 2.68016 R26 2.03776 -0.00000 0.00001 -0.00001 -0.00000 2.03776 R27 3.92564 0.00000 0.00011 0.00009 0.00020 3.92585 R28 2.69189 -0.00001 -0.00002 -0.00002 -0.00003 2.69186 R29 2.03899 0.00000 0.00000 0.00000 0.00000 2.03899 R30 3.94840 0.00000 0.00004 0.00005 0.00009 3.94849 R31 2.67683 0.00001 0.00002 0.00004 0.00006 2.67689 R32 2.03815 -0.00000 -0.00000 -0.00000 -0.00000 2.03814 R33 3.94889 0.00001 -0.00001 0.00000 -0.00000 3.94888 R34 2.03649 -0.00000 -0.00000 0.00000 -0.00000 2.03649 R35 3.92250 0.00001 0.00004 0.00002 0.00006 3.92257 R36 2.29983 0.00002 0.00000 -0.00001 -0.00000 2.29983 R37 2.86376 0.00001 -0.00003 0.00003 0.00001 2.86377 R38 2.06473 0.00000 0.00002 -0.00001 0.00001 2.06475 R39 2.06713 0.00000 0.00000 0.00000 0.00001 2.06713 R40 2.05620 -0.00000 -0.00000 -0.00001 -0.00001 2.05619 A1 1.90694 -0.00000 -0.00002 -0.00002 -0.00003 1.90690 A2 1.94099 0.00000 0.00002 0.00002 0.00003 1.94103 A3 1.91915 0.00000 0.00000 0.00000 0.00000 1.91915 A4 1.91636 0.00000 0.00001 0.00001 0.00002 1.91638 A5 1.90710 -0.00000 -0.00002 -0.00002 -0.00003 1.90707 A6 1.87288 -0.00000 0.00001 0.00000 0.00001 1.87289 A7 2.05660 0.00000 0.00002 0.00002 0.00003 2.05663 A8 2.11521 -0.00000 -0.00001 -0.00001 -0.00002 2.11519 A9 2.11116 -0.00000 -0.00000 -0.00001 -0.00001 2.11115 A10 2.23692 -0.00000 -0.00005 -0.00004 -0.00009 2.23684 A11 2.17138 0.00000 0.00004 0.00003 0.00007 2.17145 A12 2.17027 -0.00001 -0.00021 -0.00018 -0.00039 2.16988 A13 1.87460 0.00000 -0.00000 0.00000 -0.00000 1.87460 A14 1.88442 -0.00000 0.00001 0.00000 0.00001 1.88443 A15 2.20360 0.00000 0.00002 0.00002 0.00004 2.20363 A16 2.19516 -0.00000 -0.00002 -0.00002 -0.00005 2.19511 A17 2.18501 -0.00000 -0.00005 -0.00006 -0.00011 2.18490 A18 1.88913 -0.00000 -0.00001 -0.00001 -0.00002 1.88911 A19 2.20068 0.00000 -0.00004 -0.00004 -0.00008 2.20060 A20 2.19291 0.00000 0.00005 0.00005 0.00011 2.19302 A21 2.17328 0.00000 0.00010 0.00010 0.00020 2.17348 A22 1.88836 0.00000 0.00001 0.00001 0.00002 1.88838 A23 2.19283 -0.00000 0.00003 0.00003 0.00005 2.19288 A24 2.20149 -0.00000 -0.00004 -0.00004 -0.00008 2.20141 A25 2.17297 -0.00000 -0.00010 -0.00009 -0.00018 2.17279 A26 1.88824 -0.00000 -0.00000 -0.00000 -0.00001 1.88824 A27 2.17494 0.00000 0.00004 0.00003 0.00007 2.17501 A28 2.21992 -0.00000 -0.00003 -0.00003 -0.00007 2.21985 A29 2.17494 -0.00000 0.00001 -0.00001 -0.00000 2.17493 A30 1.87458 0.00000 0.00001 0.00002 0.00003 1.87461 A31 2.23689 -0.00000 -0.00001 -0.00001 -0.00002 2.23686 A32 2.17142 -0.00000 0.00000 -0.00001 -0.00001 2.17141 A33 2.16964 -0.00000 0.00004 0.00009 0.00012 2.16976 A34 1.88442 -0.00000 0.00001 -0.00001 0.00000 1.88442 A35 2.20378 -0.00000 -0.00005 -0.00006 -0.00011 2.20366 A36 2.19499 0.00000 0.00004 0.00007 0.00011 2.19509 A37 2.18540 -0.00001 -0.00020 -0.00019 -0.00039 2.18502 A38 1.88913 -0.00000 -0.00001 -0.00000 -0.00001 1.88912 A39 2.20061 0.00000 -0.00001 -0.00001 -0.00002 2.20059 A40 2.19298 -0.00000 0.00003 0.00001 0.00004 2.19302 A41 2.17352 -0.00000 -0.00001 0.00001 -0.00000 2.17351 A42 1.88838 -0.00000 0.00001 -0.00001 -0.00000 1.88838 A43 2.19282 0.00000 0.00003 0.00003 0.00007 2.19288 A44 2.20146 -0.00000 -0.00004 -0.00002 -0.00006 2.20140 A45 2.17256 0.00000 0.00007 0.00005 0.00013 2.17269 A46 1.88825 -0.00000 -0.00001 -0.00001 -0.00002 1.88823 A47 2.17483 0.00000 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1.29676 D64 -1.19936 0.00000 0.00029 0.00001 0.00030 -1.19906 D65 -0.67971 0.00000 0.00027 -0.00030 -0.00003 -0.67973 D66 0.02947 -0.00000 0.00030 -0.00040 -0.00011 0.02936 D67 0.74879 -0.00000 0.00026 -0.00036 -0.00010 0.74869 D68 0.00569 -0.00000 -0.00005 -0.00006 -0.00011 0.00558 D69 -3.13249 0.00001 0.00024 0.00021 0.00045 -3.13203 D70 3.12130 -0.00000 0.00004 0.00011 0.00015 3.12145 D71 -0.01688 0.00001 0.00033 0.00039 0.00071 -0.01616 D72 -0.00626 0.00000 0.00005 0.00006 0.00011 -0.00615 D73 3.12189 -0.00000 -0.00002 -0.00002 -0.00003 3.12186 D74 -3.12309 0.00000 -0.00004 -0.00011 -0.00014 -3.12323 D75 0.00506 -0.00000 -0.00010 -0.00018 -0.00028 0.00477 D76 -3.11238 -0.00000 -0.00003 -0.00006 -0.00008 -3.11246 D77 0.05123 -0.00001 -0.00013 -0.00013 -0.00026 0.05097 D78 -0.00084 -0.00000 0.00007 0.00015 0.00022 -0.00062 D79 -3.12042 -0.00001 -0.00003 0.00007 0.00004 -3.12037 D80 -1.53443 -0.00000 0.00004 0.00007 0.00011 -1.53432 D81 1.62918 -0.00001 -0.00006 -0.00000 -0.00007 1.62911 D82 -1.35337 0.00000 0.00034 -0.00028 0.00006 -1.35330 D83 -0.74922 0.00000 0.00033 -0.00027 0.00006 -0.74916 D84 -0.02571 0.00000 0.00036 -0.00032 0.00004 -0.02568 D85 0.70910 0.00000 0.00031 -0.00026 0.00006 0.70916 D86 1.31068 0.00000 0.00027 -0.00015 0.00012 1.31080 D87 -2.80361 -0.00000 0.00001 0.00000 0.00001 -2.80360 D88 2.72277 0.00000 0.00001 0.00001 0.00002 2.72279 D89 -0.00299 0.00000 0.00004 0.00004 0.00008 -0.00291 D90 -3.11344 0.00000 0.00002 0.00001 0.00004 -3.11341 D91 3.13521 -0.00001 -0.00025 -0.00024 -0.00049 3.13473 D92 0.02476 -0.00001 -0.00026 -0.00026 -0.00052 0.02423 D93 -0.75273 -0.00000 0.00020 -0.00045 -0.00025 -0.75298 D94 -0.00178 -0.00000 0.00026 -0.00046 -0.00020 -0.00198 D95 0.73585 0.00000 0.00027 -0.00038 -0.00010 0.73575 D96 1.37865 0.00000 0.00043 -0.00023 0.00019 1.37884 D97 -1.40569 -0.00001 0.00003 -0.00064 -0.00060 -1.40629 D98 -2.75717 -0.00000 -0.00005 -0.00007 -0.00012 -2.75729 D99 2.77141 -0.00000 -0.00006 -0.00009 -0.00015 2.77125 D100 -0.00091 -0.00000 -0.00001 0.00000 -0.00001 -0.00092 D101 -3.10925 -0.00000 -0.00014 -0.00010 -0.00024 -3.10948 D102 3.10972 0.00000 0.00000 0.00002 0.00003 3.10975 D103 0.00138 -0.00000 -0.00012 -0.00008 -0.00020 0.00118 D104 -0.03230 -0.00000 0.00022 -0.00044 -0.00022 -0.03252 D105 0.70670 -0.00000 0.00019 -0.00039 -0.00019 0.70650 D106 1.30149 0.00000 0.00030 -0.00030 -0.00001 1.30148 D107 -1.37145 -0.00000 0.00003 -0.00040 -0.00037 -1.37182 D108 -0.77353 -0.00000 0.00016 -0.00040 -0.00024 -0.77377 D109 2.76762 0.00000 -0.00002 -0.00002 -0.00004 2.76758 D110 -2.74847 -0.00000 -0.00004 -0.00003 -0.00006 -2.74853 D111 0.00446 -0.00000 -0.00002 -0.00004 -0.00006 0.00440 D112 -3.12324 0.00000 0.00004 0.00004 0.00008 -3.12316 D113 3.11259 0.00000 0.00011 0.00006 0.00017 3.11276 D114 -0.01511 0.00001 0.00017 0.00014 0.00031 -0.01480 D115 0.68535 -0.00000 0.00021 -0.00032 -0.00012 0.68523 D116 1.22380 -0.00000 0.00004 -0.00032 -0.00028 1.22352 D117 -1.28347 0.00000 0.00018 -0.00006 0.00011 -1.28336 D118 -0.75299 0.00000 0.00024 -0.00027 -0.00003 -0.75302 D119 -0.04033 -0.00000 0.00029 -0.00035 -0.00007 -0.04039 D120 -2.76578 0.00000 0.00004 0.00003 0.00008 -2.76570 D121 2.74846 0.00000 0.00006 0.00005 0.00011 2.74857 D122 1.29771 -0.00001 -0.00011 -0.00035 -0.00045 1.29726 D123 -1.19916 0.00000 0.00021 -0.00010 0.00011 -1.19905 D124 -0.67940 -0.00000 0.00017 -0.00033 -0.00017 -0.67957 D125 0.02978 -0.00000 0.00019 -0.00042 -0.00023 0.02955 D126 0.74920 -0.00000 0.00012 -0.00038 -0.00026 0.74894 D127 -2.73902 -0.00000 -0.00011 -0.00009 -0.00019 -2.73921 D128 2.78875 -0.00000 -0.00010 -0.00008 -0.00018 2.78857 D129 -0.94366 -0.00000 -0.00097 0.00032 -0.00065 -0.94431 D130 1.12830 0.00000 -0.00097 0.00036 -0.00060 1.12770 D131 -3.06218 -0.00000 -0.00086 0.00031 -0.00055 -3.06273 D132 2.22000 -0.00001 -0.00107 0.00025 -0.00082 2.21918 D133 -1.99122 -0.00000 -0.00107 0.00029 -0.00078 -1.99200 D134 0.10149 -0.00000 -0.00096 0.00023 -0.00073 0.10076 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002351 0.001800 NO RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-4.688658D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125335 -0.077553 0.049124 2 6 0 -0.098348 -0.016966 1.563109 3 6 0 1.222137 -0.028653 2.231892 4 6 0 2.523258 -0.034839 1.625765 5 6 0 3.489599 -0.018754 2.663751 6 6 0 2.803077 0.001359 3.911717 7 6 0 1.410778 -0.001000 3.650746 8 1 0 0.612430 0.026955 4.374084 9 1 0 3.267776 0.044632 4.884048 10 1 0 4.560553 0.005903 2.534675 11 1 0 2.734172 -0.045585 0.568307 12 8 0 -1.128013 0.016826 2.211009 13 1 0 -1.152916 0.018237 -0.295606 14 1 0 0.487397 0.713823 -0.389193 15 1 0 0.282817 -1.032777 -0.293678 16 6 0 3.451879 3.376332 2.669685 17 6 0 2.486016 3.377291 1.607873 18 6 0 1.193643 3.366033 2.191961 19 6 0 1.344631 3.354122 3.608356 20 6 0 2.729640 3.356731 3.905604 21 1 0 3.186497 3.334032 4.881375 22 1 0 0.540289 3.315821 4.325861 23 1 0 0.255708 3.339270 1.659258 24 1 0 2.700047 3.381700 0.551000 25 6 0 4.928225 3.362243 2.563176 26 8 0 5.627539 3.332808 3.558779 27 6 0 5.538214 3.414905 1.176919 28 1 0 5.140342 2.621775 0.539383 29 1 0 5.296680 4.368700 0.698892 30 1 0 6.618944 3.316725 1.256385 31 26 0 2.271165 1.674793 2.778863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515437 0.000000 3 C 2.565648 1.480232 0.000000 4 C 3.082639 2.622415 1.435390 0.000000 5 C 4.461780 3.752969 2.308242 1.418270 0.000000 6 C 4.847830 3.732902 2.306964 2.303299 1.424477 7 C 3.916272 2.576033 1.431606 2.310694 2.301297 8 H 4.388679 2.899778 2.227963 3.347886 3.347451 9 H 5.908013 4.728976 3.350214 3.343206 2.232250 10 H 5.304948 4.759182 3.352296 2.231221 1.078986 11 H 2.906433 3.002268 2.248121 1.078340 2.227617 12 O 2.384957 1.217016 2.350683 3.698237 4.639890 13 H 1.088088 2.137328 3.468619 4.148341 5.505643 14 H 1.092628 2.165325 2.821560 2.960621 4.344002 15 H 1.093871 2.150539 2.875602 3.114436 4.478624 16 C 5.620775 5.034191 4.093572 3.686217 3.395300 17 C 4.602694 4.266370 3.686088 3.412380 3.695291 18 C 4.264943 3.675510 3.395040 3.695184 4.117132 19 C 5.158036 4.198745 3.654152 4.099377 4.107244 20 C 5.900647 4.986645 4.066289 4.091822 3.676089 21 H 6.779218 5.747197 4.710214 4.731615 4.031240 22 H 5.499866 4.375857 4.004389 4.738102 4.751886 23 H 3.796367 3.376228 3.550324 4.065405 4.769002 24 H 4.494563 4.517334 4.079231 3.585961 4.080465 25 C 6.609926 6.138861 5.034184 4.266471 3.675718 26 O 7.552734 6.927442 5.698036 4.971333 4.074902 27 C 6.748701 6.610424 5.621350 4.603494 4.265853 28 H 5.937514 5.954396 5.024110 3.884192 3.769653 29 H 7.041989 7.006230 6.187787 5.286031 5.135754 30 H 7.646169 7.505304 6.424072 5.305099 4.785280 31 Fe 4.033039 3.155106 2.073973 2.077505 2.089481 6 7 8 9 10 6 C 0.000000 7 C 1.416547 0.000000 8 H 2.239056 1.077664 0.000000 9 H 1.078538 2.229698 2.703930 0.000000 10 H 2.232708 3.341667 4.355633 2.681850 0.000000 11 H 3.344449 3.354816 4.357865 4.349539 2.684198 12 O 4.283237 2.918668 2.776353 5.144791 5.697777 13 H 5.775095 4.706016 4.992246 6.809700 6.376077 14 H 4.936376 4.205319 4.814169 5.998782 5.063670 15 H 5.010638 4.230288 4.797882 6.072860 5.232347 16 C 3.654316 4.066318 4.710177 4.004688 3.550658 17 C 4.099407 4.091737 4.731489 4.738258 4.065577 18 C 4.107172 3.675882 4.030993 4.751954 4.769067 19 C 3.668803 3.356042 3.491776 4.034675 4.765030 20 C 3.356181 3.616449 3.973595 3.495274 4.057060 21 H 3.491985 3.973671 4.221365 3.290406 4.297845 22 H 4.034524 3.494972 3.290010 4.295514 5.506943 23 H 4.764904 4.056798 4.297552 5.506947 5.514469 24 H 4.767782 4.765847 5.498039 5.498513 4.335026 25 C 4.198852 4.986646 5.747140 4.376081 3.376539 26 O 4.381860 5.376225 6.061741 4.258746 3.640816 27 C 5.158719 5.901181 6.779632 5.500584 3.797448 28 H 4.868472 5.519888 6.476110 5.387419 3.340678 29 H 5.967744 6.550416 7.368852 6.350555 4.790196 30 H 5.709928 6.623085 7.524682 5.924260 4.102748 31 Fe 2.089658 2.075747 2.830459 2.842967 2.843610 11 12 13 14 15 11 H 0.000000 12 O 4.197480 0.000000 13 H 3.982445 2.506739 0.000000 14 H 2.557636 3.139491 1.784159 0.000000 15 H 2.779695 3.060321 1.779315 1.761132 0.000000 16 C 4.079266 5.698427 6.424475 5.023329 6.185847 17 C 3.585855 4.971690 5.305497 3.882887 5.283812 18 C 4.080272 4.075247 4.785610 3.767673 5.133959 19 C 4.767676 4.382248 5.710236 4.866871 5.966423 20 C 4.765851 5.376626 6.623440 5.518868 6.548946 21 H 5.498087 6.062153 7.525033 6.475301 7.367601 22 H 5.498307 4.259014 5.924437 5.385622 6.349546 23 H 4.334767 3.641119 4.103045 3.338084 4.788474 24 H 3.427499 5.360229 5.184106 3.591289 5.103341 25 C 4.517374 6.927760 7.505683 5.954122 7.004115 26 O 5.359854 7.645240 8.474504 6.990466 7.903530 27 C 4.495337 7.553467 7.647019 5.937954 7.040150 28 H 3.592395 6.990877 6.861538 5.113944 6.135575 29 H 5.105822 7.905820 7.843012 6.137692 7.436395 30 H 5.183632 8.474432 8.584318 6.861406 7.840112 31 Fe 2.839125 3.824359 4.890896 3.760567 4.552468 16 17 18 19 20 16 C 0.000000 17 C 1.435387 0.000000 18 C 2.308236 1.418278 0.000000 19 C 2.306966 2.303308 1.424470 0.000000 20 C 1.431611 2.310702 2.301292 1.416550 0.000000 21 H 2.227956 3.347888 3.347452 2.239073 1.077664 22 H 3.350214 3.343215 2.232245 1.078539 2.229697 23 H 3.352289 2.231223 1.078986 2.232702 3.341664 24 H 2.248134 1.078337 2.227612 3.344450 3.354828 25 C 1.480250 2.622445 3.752988 3.732909 2.576028 26 O 2.350719 3.698267 4.639906 4.283248 2.918677 27 C 2.565664 3.082702 4.461838 4.847857 3.916273 28 H 2.821072 2.959379 4.342967 4.935823 4.205127 29 H 2.876128 3.115923 4.479901 5.011292 4.230459 30 H 3.468613 4.148290 5.505600 5.775080 4.706023 31 Fe 2.073943 2.077469 2.089450 2.089659 2.075732 21 22 23 24 25 21 H 0.000000 22 H 2.703949 0.000000 23 H 4.355638 2.681848 0.000000 24 H 4.357872 4.349537 2.684181 0.000000 25 C 2.899734 4.728974 4.759202 3.002334 0.000000 26 O 2.776319 5.144785 5.697787 4.197538 1.217017 27 C 4.388633 5.908037 5.305020 2.906556 1.515443 28 H 4.814324 5.998300 5.062466 2.555907 2.165416 29 H 4.797559 6.073443 5.233873 2.781824 2.150412 30 H 4.992249 6.809679 6.376017 3.982404 2.137360 31 Fe 2.830453 2.842905 2.843601 2.839163 3.154993 26 27 28 29 30 26 O 0.000000 27 C 2.384947 0.000000 28 H 3.140013 1.092616 0.000000 29 H 3.059655 1.093881 1.761145 0.000000 30 H 2.506823 1.088086 1.784184 1.779278 0.000000 31 Fe 3.823942 4.033339 3.760880 4.553807 4.890508 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.364325 -0.259378 1.882295 2 6 0 -3.067345 -0.113937 0.403376 3 6 0 -1.913782 0.725777 0.009344 4 6 0 -0.974787 1.398921 0.861111 5 6 0 -0.029242 2.058381 0.034948 6 6 0 -0.367625 1.799476 -1.324317 7 6 0 -1.521969 0.978683 -1.344177 8 1 0 -2.028324 0.587630 -2.211380 9 1 0 0.182801 2.143747 -2.185568 10 1 0 0.819611 2.632058 0.373406 11 1 0 -0.980441 1.402303 1.939431 12 8 0 -3.766955 -0.650227 -0.435710 13 1 0 -4.183769 -0.962575 2.016319 14 1 0 -2.484992 -0.607019 2.429793 15 1 0 -3.647747 0.709636 2.303291 16 6 0 1.913758 -0.725865 0.006837 17 6 0 0.974715 -1.401750 0.856374 18 6 0 0.029073 -2.058332 0.028017 19 6 0 0.367453 -1.794927 -1.330376 20 6 0 1.521879 -0.974183 -1.347519 21 1 0 2.028267 -0.580267 -2.213406 22 1 0 -0.183100 -2.136148 -2.192759 23 1 0 -0.819817 -2.633070 0.364577 24 1 0 0.980446 -1.408862 1.934672 25 6 0 3.067336 0.112567 0.403610 26 8 0 3.766528 0.652201 -0.433681 27 6 0 3.364949 0.252324 1.882956 28 1 0 2.485415 0.596093 2.432550 29 1 0 3.650313 -0.718042 2.299526 30 1 0 4.183344 0.956259 2.019475 31 26 0 0.000034 0.000613 -0.326526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8852467 0.3439336 0.3333899 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1633.9577298168 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001499 -0.000041 0.000013 Ang= -0.17 deg. 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. SCF Done: E(RB3LYP) = -1956.30582331 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000841 0.000006745 -0.000001282 2 6 0.000003489 0.000012238 -0.000005029 3 6 -0.000001552 -0.000020554 0.000019227 4 6 -0.000002804 -0.000004162 0.000006348 5 6 -0.000000649 0.000003917 0.000010392 6 6 0.000001594 -0.000000488 0.000004219 7 6 -0.000003941 0.000006092 0.000006802 8 1 -0.000001156 0.000001243 -0.000000011 9 1 -0.000001334 0.000001329 -0.000000197 10 1 -0.000001907 -0.000006336 -0.000002668 11 1 -0.000001984 -0.000001384 -0.000000064 12 8 -0.000003274 0.000001658 0.000000247 13 1 -0.000001719 0.000003421 -0.000000007 14 1 -0.000001062 0.000001292 -0.000000103 15 1 -0.000003227 0.000001778 -0.000000328 16 6 0.000013349 0.000017739 0.000023083 17 6 -0.000003703 0.000018837 0.000010525 18 6 0.000002028 0.000002917 0.000006003 19 6 0.000003472 -0.000006208 0.000008364 20 6 0.000004240 -0.000008297 0.000005474 21 1 -0.000000680 -0.000001821 0.000000810 22 1 0.000001369 0.000003223 0.000000093 23 1 0.000002345 0.000003838 -0.000001694 24 1 0.000003994 -0.000002816 -0.000000521 25 6 -0.000000216 -0.000014069 -0.000010023 26 8 -0.000002650 0.000002696 0.000002203 27 6 -0.000006216 -0.000003555 0.000002941 28 1 0.000001675 -0.000004069 -0.000000586 29 1 0.000002962 -0.000004174 -0.000002876 30 1 0.000002863 -0.000002791 0.000002989 31 26 -0.000004463 -0.000008240 -0.000084330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084330 RMS 0.000010854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010854 RMS 0.000001989 Search for a local minimum. Step number 35 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -1.14D-07 DEPred=-4.69D-08 R= 2.44D+00 Trust test= 2.44D+00 RLast= 3.78D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00059 0.00102 0.00325 0.00528 0.00736 Eigenvalues --- 0.01305 0.01967 0.02396 0.02930 0.03106 Eigenvalues --- 0.03154 0.03183 0.03256 0.03322 0.03484 Eigenvalues --- 0.03521 0.03558 0.03601 0.03643 0.03715 Eigenvalues --- 0.03768 0.03772 0.03813 0.03853 0.03890 Eigenvalues --- 0.03978 0.04168 0.04527 0.04699 0.04917 Eigenvalues --- 0.05346 0.05468 0.05849 0.07142 0.07219 Eigenvalues --- 0.07380 0.07996 0.08126 0.10407 0.11114 Eigenvalues --- 0.11657 0.12068 0.13158 0.13595 0.13951 Eigenvalues --- 0.15066 0.15680 0.15971 0.16001 0.16020 Eigenvalues --- 0.16209 0.16367 0.17191 0.21406 0.22899 Eigenvalues --- 0.24587 0.25045 0.25097 0.27999 0.28844 Eigenvalues --- 0.29448 0.30266 0.30756 0.33149 0.34174 Eigenvalues --- 0.34381 0.34516 0.34544 0.34578 0.34791 Eigenvalues --- 0.34811 0.34896 0.35028 0.35164 0.35513 Eigenvalues --- 0.36133 0.36136 0.36140 0.36169 0.36184 Eigenvalues --- 0.36211 0.36241 0.36288 0.37648 0.53066 Eigenvalues --- 0.95063 0.96391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.99525309D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.63962 -0.64292 0.00329 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024731 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86376 0.00000 0.00001 -0.00000 0.00001 2.86377 R2 2.05619 0.00000 0.00000 -0.00000 0.00000 2.05619 R3 2.06477 -0.00000 -0.00001 0.00000 -0.00001 2.06476 R4 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R5 2.79723 -0.00000 -0.00001 0.00000 -0.00001 2.79723 R6 2.29983 0.00000 0.00000 0.00000 0.00000 2.29983 R7 2.71249 0.00000 -0.00001 0.00001 -0.00000 2.71249 R8 2.70534 -0.00000 -0.00002 0.00000 -0.00001 2.70533 R9 3.91924 -0.00000 0.00005 -0.00001 0.00004 3.91929 R10 2.68014 0.00000 0.00001 -0.00000 0.00001 2.68015 R11 2.03777 -0.00000 0.00000 -0.00000 -0.00000 2.03777 R12 3.92592 0.00000 0.00001 0.00000 0.00001 3.92592 R13 2.69187 -0.00000 -0.00001 0.00000 -0.00001 2.69186 R14 2.03899 -0.00000 -0.00000 0.00000 -0.00000 2.03899 R15 3.94855 0.00000 0.00001 0.00000 0.00001 3.94856 R16 2.67689 -0.00000 0.00000 0.00000 0.00001 2.67689 R17 2.03814 0.00000 0.00000 -0.00000 0.00000 2.03814 R18 3.94888 0.00000 0.00003 -0.00000 0.00002 3.94890 R19 2.03649 -0.00000 -0.00000 0.00000 -0.00000 2.03649 R20 3.92259 0.00000 0.00002 -0.00000 0.00002 3.92261 R21 2.71249 0.00000 -0.00004 0.00001 -0.00002 2.71247 R22 2.70535 -0.00000 -0.00004 0.00001 -0.00003 2.70532 R23 2.79727 -0.00001 0.00017 -0.00010 0.00007 2.79734 R24 3.91918 0.00000 0.00002 0.00003 0.00005 3.91924 R25 2.68016 0.00000 0.00001 -0.00001 0.00000 2.68016 R26 2.03776 0.00000 -0.00000 0.00000 0.00000 2.03776 R27 3.92585 0.00000 0.00013 -0.00001 0.00012 3.92596 R28 2.69186 0.00000 -0.00002 0.00001 -0.00001 2.69185 R29 2.03899 0.00000 0.00000 -0.00000 0.00000 2.03899 R30 3.94849 0.00000 0.00006 -0.00000 0.00005 3.94854 R31 2.67689 -0.00000 0.00004 -0.00002 0.00002 2.67691 R32 2.03814 -0.00000 -0.00000 0.00000 -0.00000 2.03814 R33 3.94888 0.00000 -0.00000 0.00000 -0.00000 3.94888 R34 2.03649 -0.00000 -0.00000 0.00000 -0.00000 2.03649 R35 3.92257 0.00000 0.00004 -0.00001 0.00003 3.92260 R36 2.29983 -0.00000 -0.00000 -0.00000 -0.00000 2.29983 R37 2.86377 -0.00000 0.00001 -0.00000 0.00000 2.86377 R38 2.06475 0.00000 0.00001 0.00000 0.00001 2.06475 R39 2.06713 -0.00000 0.00000 -0.00001 -0.00000 2.06713 R40 2.05619 0.00000 -0.00001 0.00001 -0.00000 2.05618 A1 1.90690 -0.00000 -0.00002 0.00000 -0.00002 1.90689 A2 1.94103 0.00000 0.00002 0.00000 0.00002 1.94105 A3 1.91915 -0.00000 0.00000 -0.00001 -0.00001 1.91914 A4 1.91638 0.00000 0.00001 -0.00000 0.00001 1.91639 A5 1.90707 -0.00000 -0.00002 0.00000 -0.00002 1.90705 A6 1.87289 0.00000 0.00001 0.00000 0.00001 1.87290 A7 2.05663 0.00000 0.00002 -0.00000 0.00002 2.05665 A8 2.11519 -0.00000 -0.00001 0.00000 -0.00001 2.11518 A9 2.11115 0.00000 -0.00001 0.00000 -0.00000 2.11115 A10 2.23684 -0.00000 -0.00005 0.00000 -0.00005 2.23679 A11 2.17145 0.00000 0.00005 -0.00001 0.00004 2.17149 A12 2.16988 -0.00000 -0.00025 0.00001 -0.00024 2.16965 A13 1.87460 0.00000 -0.00000 0.00000 0.00000 1.87460 A14 1.88443 -0.00000 0.00001 -0.00000 0.00000 1.88444 A15 2.20363 0.00000 0.00002 -0.00001 0.00001 2.20365 A16 2.19511 0.00000 -0.00003 0.00001 -0.00002 2.19509 A17 2.18490 -0.00000 -0.00007 0.00004 -0.00003 2.18487 A18 1.88911 0.00000 -0.00001 0.00001 -0.00001 1.88910 A19 2.20060 0.00000 -0.00005 0.00002 -0.00003 2.20057 A20 2.19302 -0.00000 0.00007 -0.00003 0.00004 2.19306 A21 2.17348 0.00000 0.00012 -0.00002 0.00010 2.17358 A22 1.88838 0.00000 0.00001 -0.00000 0.00001 1.88839 A23 2.19288 -0.00000 0.00003 -0.00001 0.00002 2.19290 A24 2.20141 -0.00000 -0.00005 0.00002 -0.00003 2.20138 A25 2.17279 -0.00000 -0.00012 0.00003 -0.00009 2.17269 A26 1.88824 -0.00000 -0.00000 -0.00000 -0.00001 1.88823 A27 2.17501 0.00000 0.00005 -0.00001 0.00004 2.17505 A28 2.21985 -0.00000 -0.00004 0.00001 -0.00003 2.21982 A29 2.17493 -0.00000 -0.00000 -0.00001 -0.00001 2.17492 A30 1.87461 -0.00000 0.00002 -0.00001 0.00001 1.87462 A31 2.23686 -0.00000 -0.00001 -0.00001 -0.00002 2.23684 A32 2.17141 0.00000 -0.00000 0.00001 0.00001 2.17142 A33 2.16976 -0.00000 0.00008 -0.00012 -0.00004 2.16972 A34 1.88442 -0.00000 0.00000 0.00000 0.00000 1.88442 A35 2.20366 0.00000 -0.00007 0.00001 -0.00006 2.20361 A36 2.19509 0.00000 0.00007 -0.00002 0.00005 2.19515 A37 2.18502 -0.00000 -0.00025 0.00008 -0.00017 2.18485 A38 1.88912 -0.00000 -0.00001 -0.00000 -0.00001 1.88911 A39 2.20059 0.00000 -0.00001 0.00001 -0.00000 2.20059 A40 2.19302 0.00000 0.00002 -0.00001 0.00002 2.19303 A41 2.17351 -0.00000 -0.00000 0.00002 0.00002 2.17353 A42 1.88838 0.00000 -0.00000 0.00000 0.00000 1.88838 A43 2.19288 0.00000 0.00004 -0.00001 0.00003 2.19291 A44 2.20140 -0.00000 -0.00004 0.00001 -0.00003 2.20137 A45 2.17269 -0.00000 0.00008 -0.00002 0.00006 2.17275 A46 1.88823 0.00000 -0.00001 0.00001 -0.00001 1.88822 A47 2.17499 -0.00000 0.00010 -0.00003 0.00007 2.17506 A48 2.21988 -0.00000 -0.00009 0.00002 -0.00007 2.21981 A49 2.17494 -0.00000 -0.00006 0.00001 -0.00005 2.17489 A50 2.11118 -0.00001 -0.00005 0.00003 -0.00003 2.11115 A51 2.05663 0.00000 0.00001 -0.00002 -0.00000 2.05662 A52 2.11517 0.00000 0.00004 -0.00001 0.00003 2.11520 A53 1.94116 0.00000 -0.00003 -0.00002 -0.00005 1.94111 A54 1.91896 0.00001 0.00005 0.00003 0.00008 1.91904 A55 1.90694 -0.00000 0.00000 -0.00002 -0.00002 1.90693 A56 1.87292 -0.00000 0.00001 -0.00000 0.00001 1.87293 A57 1.91644 0.00000 -0.00003 -0.00000 -0.00004 1.91640 A58 1.90700 -0.00000 0.00000 0.00002 0.00002 1.90702 A59 1.17528 -0.00000 -0.00001 -0.00000 -0.00001 1.17527 A60 1.17448 -0.00000 -0.00002 0.00000 -0.00002 1.17447 A61 2.81749 0.00000 0.00011 0.00006 0.00017 2.81766 A62 2.18554 0.00000 0.00013 0.00004 0.00017 2.18571 A63 1.90698 0.00000 0.00006 0.00001 0.00007 1.90705 A64 2.14181 0.00000 -0.00003 -0.00002 -0.00006 2.14175 A65 2.73990 -0.00000 -0.00008 -0.00005 -0.00013 2.73977 A66 1.17125 -0.00000 -0.00001 0.00000 -0.00001 1.17124 A67 1.17999 -0.00000 -0.00001 0.00000 -0.00001 1.17998 A68 2.18567 0.00000 0.00009 0.00003 0.00012 2.18580 A69 1.92729 0.00000 0.00011 0.00001 0.00012 1.92740 A70 2.18067 0.00000 0.00005 -0.00002 0.00003 2.18070 A71 2.78036 0.00000 -0.00002 -0.00003 -0.00005 2.78031 A72 2.79722 0.00000 0.00004 0.00004 0.00008 2.79730 A73 1.17071 -0.00000 -0.00000 0.00000 -0.00000 1.17071 A74 1.90720 0.00000 0.00002 -0.00000 0.00001 1.90721 A75 2.18079 0.00000 0.00003 -0.00003 0.00001 2.18079 A76 2.79721 0.00000 0.00002 -0.00004 -0.00001 2.79720 A77 2.77008 -0.00000 -0.00001 0.00003 0.00002 2.77009 A78 2.16259 -0.00000 -0.00001 0.00002 0.00001 2.16260 A79 2.14200 -0.00000 -0.00005 -0.00004 -0.00010 2.14190 A80 2.78054 -0.00000 -0.00004 -0.00005 -0.00009 2.78044 A81 2.76997 -0.00000 0.00000 0.00004 0.00005 2.77002 A82 2.14270 -0.00000 -0.00003 0.00002 -0.00001 2.14269 A83 1.87381 -0.00000 -0.00005 -0.00002 -0.00007 1.87373 A84 2.74001 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0.00020 1.31065 D28 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D29 -3.11337 -0.00000 -0.00017 0.00003 -0.00014 -3.11351 D30 3.13457 0.00000 -0.00007 0.00004 -0.00003 3.13455 D31 0.02413 -0.00000 -0.00024 0.00008 -0.00017 0.02396 D32 -2.75732 0.00000 0.00003 -0.00001 0.00002 -2.75731 D33 2.77122 0.00000 0.00003 -0.00001 0.00002 2.77124 D34 -0.75280 -0.00000 -0.00006 -0.00007 -0.00013 -0.75293 D35 -0.00182 -0.00000 -0.00004 -0.00007 -0.00011 -0.00193 D36 0.73596 0.00000 0.00000 -0.00006 -0.00006 0.73590 D37 1.37908 0.00000 0.00017 -0.00004 0.00013 1.37921 D38 -1.40618 -0.00000 -0.00022 -0.00010 -0.00032 -1.40650 D39 -0.00089 0.00000 -0.00002 0.00001 -0.00002 -0.00091 D40 -3.10962 0.00000 0.00013 -0.00003 0.00010 -3.10952 D41 3.10972 0.00000 0.00015 -0.00003 0.00012 3.10985 D42 0.00100 0.00000 0.00031 -0.00006 0.00024 0.00124 D43 2.76759 0.00000 -0.00007 0.00003 -0.00004 2.76755 D44 -2.74853 0.00000 -0.00008 0.00003 -0.00005 -2.74857 D45 -0.03246 -0.00000 -0.00019 -0.00003 -0.00022 -0.03268 D46 0.70669 -0.00000 -0.00021 -0.00002 -0.00024 0.70645 D47 1.30219 -0.00000 -0.00021 -0.00004 -0.00024 1.30194 D48 -1.37231 -0.00000 -0.00020 -0.00001 -0.00020 -1.37251 D49 -0.77381 -0.00000 -0.00018 -0.00003 -0.00020 -0.77401 D50 0.00438 -0.00000 0.00003 -0.00000 0.00003 0.00440 D51 -3.12317 0.00000 0.00001 0.00001 0.00002 -3.12315 D52 3.11290 -0.00000 -0.00012 0.00003 -0.00009 3.11281 D53 -0.01465 0.00000 -0.00014 0.00005 -0.00010 -0.01474 D54 -2.76571 0.00000 0.00005 -0.00002 0.00004 -2.76567 D55 2.74857 0.00000 0.00006 -0.00002 0.00004 2.74860 D56 0.68511 -0.00000 -0.00005 -0.00007 -0.00012 0.68499 D57 1.22366 -0.00000 -0.00024 -0.00008 -0.00032 1.22334 D58 -1.28393 0.00000 0.00017 -0.00000 0.00016 -1.28377 D59 -0.75326 0.00000 0.00001 -0.00005 -0.00004 -0.75330 D60 -0.04055 -0.00000 -0.00001 -0.00007 -0.00008 -0.04063 D61 -2.73925 -0.00000 -0.00006 0.00001 -0.00005 -2.73930 D62 2.78854 -0.00000 -0.00006 0.00001 -0.00005 2.78849 D63 1.29676 -0.00000 -0.00016 -0.00002 -0.00017 1.29659 D64 -1.19906 0.00000 0.00020 0.00002 0.00022 -1.19884 D65 -0.67973 0.00000 -0.00001 -0.00001 -0.00002 -0.67976 D66 0.02936 0.00000 -0.00006 -0.00002 -0.00008 0.02928 D67 0.74869 -0.00000 -0.00006 -0.00002 -0.00008 0.74861 D68 0.00558 -0.00000 -0.00007 0.00003 -0.00004 0.00554 D69 -3.13203 0.00000 0.00029 -0.00009 0.00020 -3.13183 D70 3.12145 -0.00000 0.00009 -0.00015 -0.00006 3.12139 D71 -0.01616 -0.00000 0.00045 -0.00027 0.00018 -0.01598 D72 -0.00615 0.00000 0.00007 -0.00003 0.00004 -0.00612 D73 3.12186 -0.00000 -0.00002 -0.00000 -0.00002 3.12183 D74 -3.12323 0.00000 -0.00009 0.00014 0.00005 -3.12318 D75 0.00477 0.00000 -0.00018 0.00017 -0.00001 0.00477 D76 -3.11246 -0.00000 -0.00005 0.00009 0.00004 -3.11242 D77 0.05097 -0.00000 -0.00017 0.00013 -0.00003 0.05094 D78 -0.00062 -0.00001 0.00014 -0.00012 0.00002 -0.00060 D79 -3.12037 -0.00001 0.00002 -0.00008 -0.00005 -3.12042 D80 -1.53432 -0.00001 0.00007 -0.00003 0.00004 -1.53429 D81 1.62911 -0.00001 -0.00004 0.00001 -0.00003 1.62907 D82 -1.35330 0.00000 0.00005 0.00001 0.00006 -1.35324 D83 -0.74916 0.00000 0.00004 -0.00000 0.00004 -0.74913 D84 -0.02568 0.00000 0.00003 -0.00002 0.00001 -0.02566 D85 0.70916 0.00000 0.00004 -0.00001 0.00003 0.70919 D86 1.31080 0.00000 0.00008 -0.00001 0.00007 1.31087 D87 -2.80360 -0.00000 0.00001 0.00002 0.00003 -2.80358 D88 2.72279 -0.00000 0.00001 0.00002 0.00003 2.72282 D89 -0.00291 0.00000 0.00005 -0.00002 0.00003 -0.00288 D90 -3.11341 -0.00000 0.00002 -0.00004 -0.00002 -3.11342 D91 3.13473 -0.00000 -0.00031 0.00010 -0.00021 3.13451 D92 0.02423 -0.00000 -0.00033 0.00008 -0.00026 0.02398 D93 -0.75298 -0.00000 -0.00015 -0.00002 -0.00017 -0.75315 D94 -0.00198 -0.00000 -0.00012 -0.00002 -0.00014 -0.00212 D95 0.73575 0.00000 -0.00006 -0.00001 -0.00007 0.73568 D96 1.37884 0.00000 0.00013 0.00002 0.00014 1.37899 D97 -1.40629 -0.00001 -0.00038 -0.00005 -0.00043 -1.40672 D98 -2.75729 -0.00000 -0.00008 0.00001 -0.00006 -2.75736 D99 2.77125 0.00000 -0.00010 0.00002 -0.00008 2.77118 D100 -0.00092 0.00000 -0.00001 -0.00000 -0.00001 -0.00092 D101 -3.10948 -0.00000 -0.00015 0.00003 -0.00012 -3.10961 D102 3.10975 0.00000 0.00002 0.00002 0.00004 3.10979 D103 0.00118 -0.00000 -0.00013 0.00005 -0.00008 0.00110 D104 -0.03252 -0.00000 -0.00014 -0.00004 -0.00018 -0.03270 D105 0.70650 -0.00000 -0.00012 -0.00003 -0.00015 0.70635 D106 1.30148 0.00000 -0.00000 0.00000 0.00000 1.30148 D107 -1.37182 -0.00000 -0.00023 -0.00007 -0.00031 -1.37213 D108 -0.77377 -0.00000 -0.00015 -0.00005 -0.00020 -0.77397 D109 2.76758 0.00000 -0.00003 0.00002 -0.00001 2.76757 D110 -2.74853 0.00000 -0.00004 0.00002 -0.00002 -2.74855 D111 0.00440 -0.00000 -0.00004 0.00002 -0.00002 0.00438 D112 -3.12316 0.00000 0.00005 -0.00001 0.00004 -3.12312 D113 3.11276 0.00000 0.00011 -0.00001 0.00010 3.11286 D114 -0.01480 0.00000 0.00020 -0.00004 0.00016 -0.01464 D115 0.68523 -0.00000 -0.00007 -0.00007 -0.00015 0.68509 D116 1.22352 -0.00000 -0.00018 -0.00007 -0.00024 1.22328 D117 -1.28336 0.00000 0.00007 -0.00006 0.00002 -1.28334 D118 -0.75302 -0.00000 -0.00001 -0.00007 -0.00009 -0.75311 D119 -0.04039 -0.00000 -0.00004 -0.00008 -0.00012 -0.04051 D120 -2.76570 0.00000 0.00005 -0.00002 0.00003 -2.76567 D121 2.74857 0.00000 0.00007 -0.00002 0.00005 2.74862 D122 1.29726 -0.00000 -0.00028 -0.00004 -0.00032 1.29694 D123 -1.19905 0.00000 0.00007 0.00005 0.00013 -1.19892 D124 -0.67957 0.00000 -0.00010 -0.00000 -0.00010 -0.67967 D125 0.02955 -0.00000 -0.00014 -0.00002 -0.00016 0.02939 D126 0.74894 -0.00000 -0.00016 -0.00002 -0.00018 0.74876 D127 -2.73921 -0.00000 -0.00012 0.00003 -0.00009 -2.73931 D128 2.78857 -0.00000 -0.00012 0.00003 -0.00008 2.78848 D129 -0.94431 -0.00000 -0.00042 -0.00029 -0.00070 -0.94502 D130 1.12770 -0.00000 -0.00039 -0.00029 -0.00068 1.12702 D131 -3.06273 -0.00000 -0.00036 -0.00026 -0.00061 -3.06334 D132 2.21918 -0.00000 -0.00053 -0.00025 -0.00078 2.21840 D133 -1.99200 -0.00000 -0.00050 -0.00025 -0.00075 -1.99275 D134 0.10076 -0.00000 -0.00047 -0.00022 -0.00069 0.10007 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001297 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-1.997641D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4802 -DE/DX = 0.0 ! ! R6 R(2,12) 1.217 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4354 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4316 -DE/DX = 0.0 ! ! R9 R(3,31) 2.074 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4183 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0783 -DE/DX = 0.0 ! ! R12 R(4,31) 2.0775 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4245 -DE/DX = 0.0 ! ! R14 R(5,10) 1.079 -DE/DX = 0.0 ! ! R15 R(5,31) 2.0895 -DE/DX = 0.0 ! ! R16 R(6,7) 1.4165 -DE/DX = 0.0 ! ! R17 R(6,9) 1.0785 -DE/DX = 0.0 ! ! R18 R(6,31) 2.0897 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0777 -DE/DX = 0.0 ! ! R20 R(7,31) 2.0757 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4354 -DE/DX = 0.0 ! ! R22 R(16,20) 1.4316 -DE/DX = 0.0 ! ! R23 R(16,25) 1.4803 -DE/DX = 0.0 ! ! R24 R(16,31) 2.0739 -DE/DX = 0.0 ! ! R25 R(17,18) 1.4183 -DE/DX = 0.0 ! ! R26 R(17,24) 1.0783 -DE/DX = 0.0 ! ! R27 R(17,31) 2.0775 -DE/DX = 0.0 ! ! R28 R(18,19) 1.4245 -DE/DX = 0.0 ! ! R29 R(18,23) 1.079 -DE/DX = 0.0 ! ! R30 R(18,31) 2.0894 -DE/DX = 0.0 ! ! R31 R(19,20) 1.4165 -DE/DX = 0.0 ! ! R32 R(19,22) 1.0785 -DE/DX = 0.0 ! ! R33 R(19,31) 2.0897 -DE/DX = 0.0 ! ! R34 R(20,21) 1.0777 -DE/DX = 0.0 ! ! R35 R(20,31) 2.0757 -DE/DX = 0.0 ! ! R36 R(25,26) 1.217 -DE/DX = 0.0 ! ! R37 R(25,27) 1.5154 -DE/DX = 0.0 ! ! R38 R(27,28) 1.0926 -DE/DX = 0.0 ! ! R39 R(27,29) 1.0939 -DE/DX = 0.0 ! ! R40 R(27,30) 1.0881 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.2576 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.2126 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.9592 -DE/DX = 0.0 ! ! A4 A(13,1,14) 109.8004 -DE/DX = 0.0 ! ! A5 A(13,1,15) 109.2668 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.3088 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8363 -DE/DX = 0.0 ! ! A8 A(1,2,12) 121.1916 -DE/DX = 0.0 ! ! A9 A(3,2,12) 120.9601 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.1614 -DE/DX = 0.0 ! ! A11 A(2,3,7) 124.4149 -DE/DX = 0.0 ! ! A12 A(2,3,31) 124.3252 -DE/DX = 0.0 ! ! A13 A(4,3,7) 107.4067 -DE/DX = 0.0 ! ! A14 A(3,4,5) 107.97 -DE/DX = 0.0 ! ! A15 A(3,4,11) 126.2589 -DE/DX = 0.0 ! ! A16 A(5,4,11) 125.7706 -DE/DX = 0.0 ! ! A17 A(11,4,31) 125.1855 -DE/DX = 0.0 ! ! A18 A(4,5,6) 108.238 -DE/DX = 0.0 ! ! A19 A(4,5,10) 126.0852 -DE/DX = 0.0 ! ! A20 A(6,5,10) 125.6505 -DE/DX = 0.0 ! ! A21 A(10,5,31) 124.5312 -DE/DX = 0.0 ! ! A22 A(5,6,7) 108.1961 -DE/DX = 0.0 ! ! A23 A(5,6,9) 125.6428 -DE/DX = 0.0 ! ! A24 A(7,6,9) 126.1315 -DE/DX = 0.0 ! ! A25 A(9,6,31) 124.4914 -DE/DX = 0.0 ! ! A26 A(3,7,6) 108.1879 -DE/DX = 0.0 ! ! A27 A(3,7,8) 124.6189 -DE/DX = 0.0 ! ! A28 A(6,7,8) 127.188 -DE/DX = 0.0 ! ! A29 A(8,7,31) 124.6145 -DE/DX = 0.0 ! ! A30 A(17,16,20) 107.4072 -DE/DX = 0.0 ! ! A31 A(17,16,25) 128.1629 -DE/DX = 0.0 ! ! A32 A(20,16,25) 124.4127 -DE/DX = 0.0 ! ! A33 A(25,16,31) 124.3181 -DE/DX = 0.0 ! ! A34 A(16,17,18) 107.9693 -DE/DX = 0.0 ! ! A35 A(16,17,24) 126.2607 -DE/DX = 0.0 ! ! A36 A(18,17,24) 125.7696 -DE/DX = 0.0 ! ! A37 A(24,17,31) 125.1922 -DE/DX = 0.0 ! ! A38 A(17,18,19) 108.2386 -DE/DX = 0.0 ! ! A39 A(17,18,23) 126.0846 -DE/DX = 0.0 ! ! A40 A(19,18,23) 125.6506 -DE/DX = 0.0 ! ! A41 A(23,18,31) 124.5331 -DE/DX = 0.0 ! ! A42 A(18,19,20) 108.1961 -DE/DX = 0.0 ! ! A43 A(18,19,22) 125.643 -DE/DX = 0.0 ! ! A44 A(20,19,22) 126.131 -DE/DX = 0.0 ! ! A45 A(22,19,31) 124.4859 -DE/DX = 0.0 ! ! A46 A(16,20,19) 108.1876 -DE/DX = 0.0 ! ! A47 A(16,20,21) 124.6177 -DE/DX = 0.0 ! ! A48 A(19,20,21) 127.1895 -DE/DX = 0.0 ! ! A49 A(21,20,31) 124.6152 -DE/DX = 0.0 ! ! A50 A(16,25,26) 120.9617 -DE/DX = 0.0 ! ! A51 A(16,25,27) 117.836 -DE/DX = 0.0 ! ! A52 A(26,25,27) 121.1902 -DE/DX = 0.0 ! ! A53 A(25,27,28) 111.2203 -DE/DX = 0.0 ! ! A54 A(25,27,29) 109.9482 -DE/DX = 0.0 ! ! A55 A(25,27,30) 109.2598 -DE/DX = 0.0 ! ! A56 A(28,27,29) 107.3103 -DE/DX = 0.0 ! ! A57 A(28,27,30) 109.8038 -DE/DX = 0.0 ! ! A58 A(29,27,30) 109.2629 -DE/DX = 0.0 ! ! A59 A(3,31,5) 67.3384 -DE/DX = 0.0 ! ! A60 A(3,31,6) 67.2928 -DE/DX = 0.0 ! ! A61 A(3,31,16) 161.4303 -DE/DX = 0.0 ! ! A62 A(3,31,17) 125.2224 -DE/DX = 0.0 ! ! A63 A(3,31,18) 109.2621 -DE/DX = 0.0 ! ! A64 A(3,31,19) 122.7165 -DE/DX = 0.0 ! ! A65 A(3,31,20) 156.9848 -DE/DX = 0.0 ! ! A66 A(4,31,6) 67.1077 -DE/DX = 0.0 ! ! A67 A(4,31,7) 67.6085 -DE/DX = 0.0 ! ! A68 A(4,31,16) 125.2298 -DE/DX = 0.0 ! ! A69 A(4,31,17) 110.4255 -DE/DX = 0.0 ! ! A70 A(4,31,18) 124.9432 -DE/DX = 0.0 ! ! A71 A(4,31,19) 159.3028 -DE/DX = 0.0 ! ! A72 A(4,31,20) 160.2691 -DE/DX = 0.0 ! ! A73 A(5,31,7) 67.0767 -DE/DX = 0.0 ! ! A74 A(5,31,16) 109.2744 -DE/DX = 0.0 ! ! A75 A(5,31,17) 124.9498 -DE/DX = 0.0 ! ! A76 A(5,31,18) 160.2685 -DE/DX = 0.0 ! ! A77 A(5,31,19) 158.7138 -DE/DX = 0.0 ! ! A78 A(5,31,20) 123.9074 -DE/DX = 0.0 ! ! A79 A(6,31,16) 122.7275 -DE/DX = 0.0 ! ! A80 A(6,31,17) 159.313 -DE/DX = 0.0 ! ! A81 A(6,31,18) 158.7078 -DE/DX = 0.0 ! ! A82 A(6,31,19) 122.7676 -DE/DX = 0.0 ! ! A83 A(6,31,20) 107.3612 -DE/DX = 0.0 ! ! A84 A(7,31,16) 156.9908 -DE/DX = 0.0 ! ! A85 A(7,31,17) 160.2587 -DE/DX = 0.0 ! ! A86 A(7,31,18) 123.8961 -DE/DX = 0.0 ! ! A87 A(7,31,19) 107.3542 -DE/DX = 0.0 ! ! A88 A(7,31,20) 121.1788 -DE/DX = 0.0 ! ! A89 A(16,31,18) 67.3393 -DE/DX = 0.0 ! ! A90 A(16,31,19) 67.2934 -DE/DX = 0.0 ! ! A91 A(17,31,19) 67.1087 -DE/DX = 0.0 ! ! A92 A(17,31,20) 67.6098 -DE/DX = 0.0 ! ! A93 A(18,31,20) 67.0774 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -175.5628 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) 5.6868 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -54.197 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) 127.0526 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 64.5207 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) -114.2297 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 2.872 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -178.8212 -DE/DX = 0.0 ! ! D9 D(1,2,3,31) 93.2982 -DE/DX = 0.0 ! ! D10 D(12,2,3,4) -178.3745 -DE/DX = 0.0 ! ! D11 D(12,2,3,7) -0.0677 -DE/DX = 0.0 ! ! D12 D(12,2,3,31) -87.9483 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 178.8554 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -0.9083 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 0.3193 -DE/DX = 0.0 ! ! D16 D(7,3,4,11) -179.4445 -DE/DX = 0.0 ! ! D17 D(2,3,7,6) -178.9563 -DE/DX = 0.0 ! ! D18 D(2,3,7,8) 0.2647 -DE/DX = 0.0 ! ! D19 D(4,3,7,6) -0.3515 -DE/DX = 0.0 ! ! D20 D(4,3,7,8) 178.8695 -DE/DX = 0.0 ! ! D21 D(2,3,31,5) -160.6325 -DE/DX = 0.0 ! ! D22 D(2,3,31,6) 156.0063 -DE/DX = 0.0 ! ! D23 D(2,3,31,16) -77.4993 -DE/DX = 0.0 ! ! D24 D(2,3,31,17) -42.9134 -DE/DX = 0.0 ! ! D25 D(2,3,31,18) -1.4657 -DE/DX = 0.0 ! ! D26 D(2,3,31,19) 40.6324 -DE/DX = 0.0 ! ! D27 D(2,3,31,20) 75.0833 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.1673 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -178.3829 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 179.5979 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) 1.3823 -DE/DX = 0.0 ! ! D32 D(11,4,31,6) -157.983 -DE/DX = 0.0 ! ! D33 D(11,4,31,7) 158.7792 -DE/DX = 0.0 ! ! D34 D(11,4,31,16) -43.1322 -DE/DX = 0.0 ! ! D35 D(11,4,31,17) -0.1042 -DE/DX = 0.0 ! ! D36 D(11,4,31,18) 42.1673 -DE/DX = 0.0 ! ! D37 D(11,4,31,19) 79.0153 -DE/DX = 0.0 ! ! D38 D(11,4,31,20) -80.5681 -DE/DX = 0.0 ! ! D39 D(4,5,6,7) -0.0513 -DE/DX = 0.0 ! ! D40 D(4,5,6,9) -178.1683 -DE/DX = 0.0 ! ! D41 D(10,5,6,7) 178.1741 -DE/DX = 0.0 ! ! D42 D(10,5,6,9) 0.0571 -DE/DX = 0.0 ! ! D43 D(10,5,31,3) 158.5711 -DE/DX = 0.0 ! ! D44 D(10,5,31,7) -157.479 -DE/DX = 0.0 ! ! D45 D(10,5,31,16) -1.8596 -DE/DX = 0.0 ! ! D46 D(10,5,31,17) 40.4904 -DE/DX = 0.0 ! ! D47 D(10,5,31,18) 74.6098 -DE/DX = 0.0 ! ! D48 D(10,5,31,19) -78.6274 -DE/DX = 0.0 ! ! D49 D(10,5,31,20) -44.336 -DE/DX = 0.0 ! ! D50 D(5,6,7,3) 0.2507 -DE/DX = 0.0 ! ! D51 D(5,6,7,8) -178.9446 -DE/DX = 0.0 ! ! D52 D(9,6,7,3) 178.3561 -DE/DX = 0.0 ! ! D53 D(9,6,7,8) -0.8392 -DE/DX = 0.0 ! ! D54 D(9,6,31,3) -158.4634 -DE/DX = 0.0 ! ! D55 D(9,6,31,4) 157.4813 -DE/DX = 0.0 ! ! D56 D(9,6,31,16) 39.2541 -DE/DX = 0.0 ! ! D57 D(9,6,31,17) 70.1107 -DE/DX = 0.0 ! ! D58 D(9,6,31,18) -73.5639 -DE/DX = 0.0 ! ! D59 D(9,6,31,19) -43.1588 -DE/DX = 0.0 ! ! D60 D(9,6,31,20) -2.3236 -DE/DX = 0.0 ! ! D61 D(8,7,31,4) -156.9475 -DE/DX = 0.0 ! ! D62 D(8,7,31,5) 159.7716 -DE/DX = 0.0 ! ! D63 D(8,7,31,16) 74.299 -DE/DX = 0.0 ! ! D64 D(8,7,31,17) -68.7008 -DE/DX = 0.0 ! ! D65 D(8,7,31,18) -38.9459 -DE/DX = 0.0 ! ! D66 D(8,7,31,19) 1.6824 -DE/DX = 0.0 ! ! D67 D(8,7,31,20) 42.8968 -DE/DX = 0.0 ! ! D68 D(20,16,17,18) 0.3196 -DE/DX = 0.0 ! ! D69 D(20,16,17,24) -179.4524 -DE/DX = 0.0 ! ! D70 D(25,16,17,18) 178.846 -DE/DX = 0.0 ! ! D71 D(25,16,17,24) -0.926 -DE/DX = 0.0 ! ! D72 D(17,16,20,19) -0.3525 -DE/DX = 0.0 ! ! D73 D(17,16,20,21) 178.8691 -DE/DX = 0.0 ! ! D74 D(25,16,20,19) -178.9481 -DE/DX = 0.0 ! ! D75 D(25,16,20,21) 0.2736 -DE/DX = 0.0 ! ! D76 D(17,16,25,26) -178.3311 -DE/DX = 0.0 ! ! D77 D(17,16,25,27) 2.9203 -DE/DX = 0.0 ! ! D78 D(20,16,25,26) -0.0356 -DE/DX = 0.0 ! ! D79 D(20,16,25,27) -178.7842 -DE/DX = 0.0 ! ! D80 D(31,16,25,26) -87.9103 -DE/DX = 0.0 ! ! D81 D(31,16,25,27) 93.3411 -DE/DX = 0.0 ! ! D82 D(25,16,31,3) -77.5384 -DE/DX = 0.0 ! ! D83 D(25,16,31,4) -42.9239 -DE/DX = 0.0 ! ! D84 D(25,16,31,5) -1.4711 -DE/DX = 0.0 ! ! D85 D(25,16,31,6) 40.6318 -DE/DX = 0.0 ! ! D86 D(25,16,31,7) 75.1035 -DE/DX = 0.0 ! ! D87 D(25,16,31,18) -160.6347 -DE/DX = 0.0 ! ! D88 D(25,16,31,19) 156.0043 -DE/DX = 0.0 ! ! D89 D(16,17,18,19) -0.1668 -DE/DX = 0.0 ! ! D90 D(16,17,18,23) -178.385 -DE/DX = 0.0 ! ! D91 D(24,17,18,19) 179.6066 -DE/DX = 0.0 ! ! D92 D(24,17,18,23) 1.3884 -DE/DX = 0.0 ! ! D93 D(24,17,31,3) -43.1424 -DE/DX = 0.0 ! ! D94 D(24,17,31,4) -0.1136 -DE/DX = 0.0 ! ! D95 D(24,17,31,5) 42.1554 -DE/DX = 0.0 ! ! D96 D(24,17,31,6) 79.0019 -DE/DX = 0.0 ! ! D97 D(24,17,31,7) -80.5747 -DE/DX = 0.0 ! ! D98 D(24,17,31,19) -157.9813 -DE/DX = 0.0 ! ! D99 D(24,17,31,20) 158.7811 -DE/DX = 0.0 ! ! D100 D(17,18,19,20) -0.0525 -DE/DX = 0.0 ! ! D101 D(17,18,19,22) -178.1602 -DE/DX = 0.0 ! ! D102 D(23,18,19,20) 178.1755 -DE/DX = 0.0 ! ! D103 D(23,18,19,22) 0.0677 -DE/DX = 0.0 ! ! D104 D(23,18,31,3) -1.8633 -DE/DX = 0.0 ! ! D105 D(23,18,31,4) 40.4795 -DE/DX = 0.0 ! ! D106 D(23,18,31,5) 74.5692 -DE/DX = 0.0 ! ! D107 D(23,18,31,6) -78.5996 -DE/DX = 0.0 ! ! D108 D(23,18,31,7) -44.3339 -DE/DX = 0.0 ! ! D109 D(23,18,31,16) 158.5705 -DE/DX = 0.0 ! ! D110 D(23,18,31,20) -157.4792 -DE/DX = 0.0 ! ! D111 D(18,19,20,16) 0.2521 -DE/DX = 0.0 ! ! D112 D(18,19,20,21) -178.9438 -DE/DX = 0.0 ! ! D113 D(22,19,20,16) 178.3481 -DE/DX = 0.0 ! ! D114 D(22,19,20,21) -0.8478 -DE/DX = 0.0 ! ! D115 D(22,19,31,3) 39.261 -DE/DX = 0.0 ! ! D116 D(22,19,31,4) 70.1027 -DE/DX = 0.0 ! ! D117 D(22,19,31,5) -73.5312 -DE/DX = 0.0 ! ! D118 D(22,19,31,6) -43.145 -DE/DX = 0.0 ! ! D119 D(22,19,31,7) -2.3144 -DE/DX = 0.0 ! ! D120 D(22,19,31,16) -158.463 -DE/DX = 0.0 ! ! D121 D(22,19,31,17) 157.4813 -DE/DX = 0.0 ! ! D122 D(21,20,31,3) 74.3273 -DE/DX = 0.0 ! ! D123 D(21,20,31,4) -68.7004 -DE/DX = 0.0 ! ! D124 D(21,20,31,5) -38.9364 -DE/DX = 0.0 ! ! D125 D(21,20,31,6) 1.6931 -DE/DX = 0.0 ! ! D126 D(21,20,31,7) 42.9112 -DE/DX = 0.0 ! ! D127 D(21,20,31,17) -156.9454 -DE/DX = 0.0 ! ! D128 D(21,20,31,18) 159.773 -DE/DX = 0.0 ! ! D129 D(16,25,27,28) -54.105 -DE/DX = 0.0 ! ! D130 D(16,25,27,29) 64.6122 -DE/DX = 0.0 ! ! D131 D(16,25,27,30) -175.4815 -DE/DX = 0.0 ! ! D132 D(26,25,27,28) 127.1494 -DE/DX = 0.0 ! ! D133 D(26,25,27,29) -114.1334 -DE/DX = 0.0 ! ! D134 D(26,25,27,30) 5.7729 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125335 -0.077553 0.049124 2 6 0 -0.098348 -0.016966 1.563109 3 6 0 1.222137 -0.028653 2.231892 4 6 0 2.523258 -0.034839 1.625765 5 6 0 3.489599 -0.018754 2.663751 6 6 0 2.803077 0.001359 3.911717 7 6 0 1.410778 -0.001000 3.650746 8 1 0 0.612430 0.026955 4.374084 9 1 0 3.267776 0.044632 4.884048 10 1 0 4.560553 0.005903 2.534675 11 1 0 2.734172 -0.045585 0.568307 12 8 0 -1.128013 0.016826 2.211009 13 1 0 -1.152916 0.018237 -0.295606 14 1 0 0.487397 0.713823 -0.389193 15 1 0 0.282817 -1.032777 -0.293678 16 6 0 3.451879 3.376332 2.669685 17 6 0 2.486016 3.377291 1.607873 18 6 0 1.193643 3.366033 2.191961 19 6 0 1.344631 3.354122 3.608356 20 6 0 2.729640 3.356731 3.905604 21 1 0 3.186497 3.334032 4.881375 22 1 0 0.540289 3.315821 4.325861 23 1 0 0.255708 3.339270 1.659258 24 1 0 2.700047 3.381700 0.551000 25 6 0 4.928225 3.362243 2.563176 26 8 0 5.627539 3.332808 3.558779 27 6 0 5.538214 3.414905 1.176919 28 1 0 5.140342 2.621775 0.539383 29 1 0 5.296680 4.368700 0.698892 30 1 0 6.618944 3.316725 1.256385 31 26 0 2.271165 1.674793 2.778863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515437 0.000000 3 C 2.565648 1.480232 0.000000 4 C 3.082639 2.622415 1.435390 0.000000 5 C 4.461780 3.752969 2.308242 1.418270 0.000000 6 C 4.847830 3.732902 2.306964 2.303299 1.424477 7 C 3.916272 2.576033 1.431606 2.310694 2.301297 8 H 4.388679 2.899778 2.227963 3.347886 3.347451 9 H 5.908013 4.728976 3.350214 3.343206 2.232250 10 H 5.304948 4.759182 3.352296 2.231221 1.078986 11 H 2.906433 3.002268 2.248121 1.078340 2.227617 12 O 2.384957 1.217016 2.350683 3.698237 4.639890 13 H 1.088088 2.137328 3.468619 4.148341 5.505643 14 H 1.092628 2.165325 2.821560 2.960621 4.344002 15 H 1.093871 2.150539 2.875602 3.114436 4.478624 16 C 5.620775 5.034191 4.093572 3.686217 3.395300 17 C 4.602694 4.266370 3.686088 3.412380 3.695291 18 C 4.264943 3.675510 3.395040 3.695184 4.117132 19 C 5.158036 4.198745 3.654152 4.099377 4.107244 20 C 5.900647 4.986645 4.066289 4.091822 3.676089 21 H 6.779218 5.747197 4.710214 4.731615 4.031240 22 H 5.499866 4.375857 4.004389 4.738102 4.751886 23 H 3.796367 3.376228 3.550324 4.065405 4.769002 24 H 4.494563 4.517334 4.079231 3.585961 4.080465 25 C 6.609926 6.138861 5.034184 4.266471 3.675718 26 O 7.552734 6.927442 5.698036 4.971333 4.074902 27 C 6.748701 6.610424 5.621350 4.603494 4.265853 28 H 5.937514 5.954396 5.024110 3.884192 3.769653 29 H 7.041989 7.006230 6.187787 5.286031 5.135754 30 H 7.646169 7.505304 6.424072 5.305099 4.785280 31 Fe 4.033039 3.155106 2.073973 2.077505 2.089481 6 7 8 9 10 6 C 0.000000 7 C 1.416547 0.000000 8 H 2.239056 1.077664 0.000000 9 H 1.078538 2.229698 2.703930 0.000000 10 H 2.232708 3.341667 4.355633 2.681850 0.000000 11 H 3.344449 3.354816 4.357865 4.349539 2.684198 12 O 4.283237 2.918668 2.776353 5.144791 5.697777 13 H 5.775095 4.706016 4.992246 6.809700 6.376077 14 H 4.936376 4.205319 4.814169 5.998782 5.063670 15 H 5.010638 4.230288 4.797882 6.072860 5.232347 16 C 3.654316 4.066318 4.710177 4.004688 3.550658 17 C 4.099407 4.091737 4.731489 4.738258 4.065577 18 C 4.107172 3.675882 4.030993 4.751954 4.769067 19 C 3.668803 3.356042 3.491776 4.034675 4.765030 20 C 3.356181 3.616449 3.973595 3.495274 4.057060 21 H 3.491985 3.973671 4.221365 3.290406 4.297845 22 H 4.034524 3.494972 3.290010 4.295514 5.506943 23 H 4.764904 4.056798 4.297552 5.506947 5.514469 24 H 4.767782 4.765847 5.498039 5.498513 4.335026 25 C 4.198852 4.986646 5.747140 4.376081 3.376539 26 O 4.381860 5.376225 6.061741 4.258746 3.640816 27 C 5.158719 5.901181 6.779632 5.500584 3.797448 28 H 4.868472 5.519888 6.476110 5.387419 3.340678 29 H 5.967744 6.550416 7.368852 6.350555 4.790196 30 H 5.709928 6.623085 7.524682 5.924260 4.102748 31 Fe 2.089658 2.075747 2.830459 2.842967 2.843610 11 12 13 14 15 11 H 0.000000 12 O 4.197480 0.000000 13 H 3.982445 2.506739 0.000000 14 H 2.557636 3.139491 1.784159 0.000000 15 H 2.779695 3.060321 1.779315 1.761132 0.000000 16 C 4.079266 5.698427 6.424475 5.023329 6.185847 17 C 3.585855 4.971690 5.305497 3.882887 5.283812 18 C 4.080272 4.075247 4.785610 3.767673 5.133959 19 C 4.767676 4.382248 5.710236 4.866871 5.966423 20 C 4.765851 5.376626 6.623440 5.518868 6.548946 21 H 5.498087 6.062153 7.525033 6.475301 7.367601 22 H 5.498307 4.259014 5.924437 5.385622 6.349546 23 H 4.334767 3.641119 4.103045 3.338084 4.788474 24 H 3.427499 5.360229 5.184106 3.591289 5.103341 25 C 4.517374 6.927760 7.505683 5.954122 7.004115 26 O 5.359854 7.645240 8.474504 6.990466 7.903530 27 C 4.495337 7.553467 7.647019 5.937954 7.040150 28 H 3.592395 6.990877 6.861538 5.113944 6.135575 29 H 5.105822 7.905820 7.843012 6.137692 7.436395 30 H 5.183632 8.474432 8.584318 6.861406 7.840112 31 Fe 2.839125 3.824359 4.890896 3.760567 4.552468 16 17 18 19 20 16 C 0.000000 17 C 1.435387 0.000000 18 C 2.308236 1.418278 0.000000 19 C 2.306966 2.303308 1.424470 0.000000 20 C 1.431611 2.310702 2.301292 1.416550 0.000000 21 H 2.227956 3.347888 3.347452 2.239073 1.077664 22 H 3.350214 3.343215 2.232245 1.078539 2.229697 23 H 3.352289 2.231223 1.078986 2.232702 3.341664 24 H 2.248134 1.078337 2.227612 3.344450 3.354828 25 C 1.480250 2.622445 3.752988 3.732909 2.576028 26 O 2.350719 3.698267 4.639906 4.283248 2.918677 27 C 2.565664 3.082702 4.461838 4.847857 3.916273 28 H 2.821072 2.959379 4.342967 4.935823 4.205127 29 H 2.876128 3.115923 4.479901 5.011292 4.230459 30 H 3.468613 4.148290 5.505600 5.775080 4.706023 31 Fe 2.073943 2.077469 2.089450 2.089659 2.075732 21 22 23 24 25 21 H 0.000000 22 H 2.703949 0.000000 23 H 4.355638 2.681848 0.000000 24 H 4.357872 4.349537 2.684181 0.000000 25 C 2.899734 4.728974 4.759202 3.002334 0.000000 26 O 2.776319 5.144785 5.697787 4.197538 1.217017 27 C 4.388633 5.908037 5.305020 2.906556 1.515443 28 H 4.814324 5.998300 5.062466 2.555907 2.165416 29 H 4.797559 6.073443 5.233873 2.781824 2.150412 30 H 4.992249 6.809679 6.376017 3.982404 2.137360 31 Fe 2.830453 2.842905 2.843601 2.839163 3.154993 26 27 28 29 30 26 O 0.000000 27 C 2.384947 0.000000 28 H 3.140013 1.092616 0.000000 29 H 3.059655 1.093881 1.761145 0.000000 30 H 2.506823 1.088086 1.784184 1.779278 0.000000 31 Fe 3.823942 4.033339 3.760880 4.553807 4.890508 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.364325 -0.259378 1.882295 2 6 0 -3.067345 -0.113937 0.403376 3 6 0 -1.913782 0.725777 0.009344 4 6 0 -0.974787 1.398921 0.861111 5 6 0 -0.029242 2.058381 0.034948 6 6 0 -0.367625 1.799476 -1.324317 7 6 0 -1.521969 0.978683 -1.344177 8 1 0 -2.028324 0.587630 -2.211380 9 1 0 0.182801 2.143747 -2.185568 10 1 0 0.819611 2.632058 0.373406 11 1 0 -0.980441 1.402303 1.939431 12 8 0 -3.766955 -0.650227 -0.435710 13 1 0 -4.183769 -0.962575 2.016319 14 1 0 -2.484992 -0.607019 2.429793 15 1 0 -3.647747 0.709636 2.303291 16 6 0 1.913758 -0.725865 0.006837 17 6 0 0.974715 -1.401750 0.856374 18 6 0 0.029073 -2.058332 0.028017 19 6 0 0.367453 -1.794927 -1.330376 20 6 0 1.521879 -0.974183 -1.347519 21 1 0 2.028267 -0.580267 -2.213406 22 1 0 -0.183100 -2.136148 -2.192759 23 1 0 -0.819817 -2.633070 0.364577 24 1 0 0.980446 -1.408862 1.934672 25 6 0 3.067336 0.112567 0.403610 26 8 0 3.766528 0.652201 -0.433681 27 6 0 3.364949 0.252324 1.882956 28 1 0 2.485415 0.596093 2.432550 29 1 0 3.650313 -0.718042 2.299526 30 1 0 4.183344 0.956259 2.019475 31 26 0 0.000034 0.000613 -0.326526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8852467 0.3439336 0.3333899 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -256.03989 -29.98415 -25.87120 -25.85261 -25.85196 Alpha occ. eigenvalues -- -19.11349 -19.11348 -10.26893 -10.26893 -10.20118 Alpha occ. eigenvalues -- -10.20117 -10.20011 -10.20011 -10.19921 -10.19920 Alpha occ. eigenvalues -- -10.19685 -10.19685 -10.19512 -10.19512 -10.18006 Alpha occ. eigenvalues -- -10.18006 -3.42239 -2.22569 -2.18307 -2.18169 Alpha occ. eigenvalues -- -1.04764 -1.04759 -0.91582 -0.90127 -0.77338 Alpha occ. eigenvalues -- -0.77319 -0.73695 -0.73677 -0.72607 -0.72590 Alpha occ. eigenvalues -- -0.61417 -0.61060 -0.56810 -0.56704 -0.55952 Alpha occ. eigenvalues -- -0.55213 -0.50493 -0.50328 -0.46452 -0.45575 Alpha occ. eigenvalues -- -0.45500 -0.45295 -0.44585 -0.44575 -0.43047 Alpha occ. eigenvalues -- -0.42807 -0.42432 -0.40880 -0.40599 -0.40070 Alpha occ. eigenvalues -- -0.39883 -0.39208 -0.38781 -0.38776 -0.36906 Alpha occ. eigenvalues -- -0.36553 -0.29469 -0.29373 -0.27448 -0.26968 Alpha occ. eigenvalues -- -0.26783 -0.26229 -0.25193 -0.22755 -0.22676 Alpha virt. eigenvalues -- -0.06493 -0.04901 -0.03383 -0.02234 -0.01868 Alpha virt. eigenvalues -- 0.00626 0.00628 0.00978 0.02458 0.02818 Alpha virt. eigenvalues -- 0.03190 0.03378 0.03407 0.03597 0.03816 Alpha virt. eigenvalues -- 0.04963 0.05179 0.05723 0.05993 0.06122 Alpha virt. eigenvalues -- 0.06551 0.06831 0.06932 0.07237 0.07852 Alpha virt. eigenvalues -- 0.08048 0.08416 0.09569 0.10062 0.10081 Alpha virt. eigenvalues -- 0.10382 0.10530 0.11896 0.11907 0.12212 Alpha virt. eigenvalues -- 0.12280 0.13066 0.13421 0.13928 0.14215 Alpha virt. eigenvalues -- 0.14690 0.15292 0.15624 0.16384 0.16474 Alpha virt. eigenvalues -- 0.16750 0.17027 0.17077 0.17280 0.17352 Alpha virt. eigenvalues -- 0.17464 0.18336 0.18500 0.18828 0.19247 Alpha virt. eigenvalues -- 0.20033 0.20064 0.20527 0.20654 0.20887 Alpha virt. eigenvalues -- 0.20972 0.21698 0.21842 0.21868 0.22659 Alpha virt. eigenvalues -- 0.23186 0.23334 0.23387 0.23406 0.24025 Alpha virt. eigenvalues -- 0.24518 0.24661 0.24768 0.25037 0.25796 Alpha virt. eigenvalues -- 0.26372 0.26499 0.26638 0.27264 0.27697 Alpha virt. eigenvalues -- 0.28005 0.28564 0.29318 0.29888 0.30113 Alpha virt. eigenvalues -- 0.30736 0.31489 0.31614 0.33256 0.33545 Alpha virt. eigenvalues -- 0.33828 0.33994 0.34546 0.35408 0.35542 Alpha virt. eigenvalues -- 0.36210 0.36816 0.37339 0.38206 0.38209 Alpha virt. eigenvalues -- 0.38578 0.39935 0.40983 0.41098 0.41518 Alpha virt. eigenvalues -- 0.42683 0.43470 0.43546 0.44698 0.45445 Alpha virt. eigenvalues -- 0.45948 0.46577 0.47647 0.48856 0.50034 Alpha virt. eigenvalues -- 0.50178 0.50892 0.51742 0.52650 0.53632 Alpha virt. eigenvalues -- 0.54154 0.54408 0.55618 0.56137 0.56511 Alpha virt. eigenvalues -- 0.57767 0.58275 0.58907 0.59419 0.60352 Alpha virt. eigenvalues -- 0.60780 0.61330 0.61632 0.62040 0.62262 Alpha virt. eigenvalues -- 0.62741 0.63085 0.63666 0.63834 0.64319 Alpha virt. eigenvalues -- 0.64902 0.65111 0.65914 0.66020 0.67018 Alpha virt. eigenvalues -- 0.67634 0.67952 0.68559 0.68646 0.68900 Alpha virt. eigenvalues -- 0.69359 0.69536 0.70552 0.70954 0.71954 Alpha virt. eigenvalues -- 0.72107 0.72559 0.73315 0.73441 0.74033 Alpha virt. eigenvalues -- 0.74471 0.75330 0.75570 0.76196 0.76798 Alpha virt. eigenvalues -- 0.77131 0.78028 0.78680 0.80411 0.80430 Alpha virt. eigenvalues -- 0.81520 0.82118 0.84337 0.85974 0.86170 Alpha virt. eigenvalues -- 0.86468 0.87370 0.90432 0.91400 0.91842 Alpha virt. eigenvalues -- 0.93655 0.93745 0.95148 0.96638 0.96950 Alpha virt. eigenvalues -- 0.98003 1.00460 1.00995 1.02367 1.03778 Alpha virt. eigenvalues -- 1.04225 1.04816 1.04939 1.06594 1.07323 Alpha virt. eigenvalues -- 1.08389 1.10022 1.10975 1.11603 1.13626 Alpha virt. eigenvalues -- 1.13703 1.14227 1.14615 1.16036 1.16292 Alpha virt. eigenvalues -- 1.17519 1.17702 1.19001 1.19063 1.19402 Alpha virt. eigenvalues -- 1.20646 1.21127 1.22653 1.22770 1.23424 Alpha virt. eigenvalues -- 1.24235 1.26680 1.27127 1.27569 1.28767 Alpha virt. eigenvalues -- 1.29377 1.29903 1.30228 1.30950 1.31288 Alpha virt. eigenvalues -- 1.32006 1.32956 1.34386 1.35367 1.36352 Alpha virt. eigenvalues -- 1.37654 1.38074 1.39197 1.40664 1.40785 Alpha virt. eigenvalues -- 1.42491 1.42678 1.42954 1.43034 1.43357 Alpha virt. eigenvalues -- 1.44856 1.45024 1.45689 1.46882 1.47111 Alpha virt. eigenvalues -- 1.48532 1.49083 1.49700 1.51176 1.51610 Alpha virt. eigenvalues -- 1.52722 1.53523 1.54793 1.55582 1.58466 Alpha virt. eigenvalues -- 1.59429 1.62707 1.64311 1.65050 1.66455 Alpha virt. eigenvalues -- 1.68421 1.70221 1.71209 1.74121 1.74130 Alpha virt. eigenvalues -- 1.75751 1.75785 1.77853 1.78803 1.80067 Alpha virt. eigenvalues -- 1.82366 1.83119 1.83257 1.85329 1.86474 Alpha virt. eigenvalues -- 1.86591 1.87957 1.89069 1.90782 1.91786 Alpha virt. eigenvalues -- 1.95300 1.97826 1.98679 1.99986 2.01074 Alpha virt. eigenvalues -- 2.02318 2.04964 2.05700 2.07965 2.08952 Alpha virt. eigenvalues -- 2.10050 2.11570 2.11750 2.12572 2.13660 Alpha virt. eigenvalues -- 2.16110 2.16985 2.17934 2.19543 2.20056 Alpha virt. eigenvalues -- 2.24682 2.25814 2.26727 2.27298 2.29502 Alpha virt. eigenvalues -- 2.29613 2.31005 2.31768 2.36925 2.37385 Alpha virt. eigenvalues -- 2.38661 2.39120 2.41565 2.43943 2.46965 Alpha virt. eigenvalues -- 2.47083 2.48553 2.49306 2.50437 2.51328 Alpha virt. eigenvalues -- 2.55759 2.60250 2.60689 2.63181 2.63252 Alpha virt. eigenvalues -- 2.64550 2.66009 2.67321 2.67415 2.72677 Alpha virt. eigenvalues -- 2.73719 2.75865 2.76856 2.80476 2.82159 Alpha virt. eigenvalues -- 2.84424 2.85705 2.86683 2.87706 2.89274 Alpha virt. eigenvalues -- 2.91177 2.92099 2.95490 2.96081 2.97369 Alpha virt. eigenvalues -- 2.99612 3.01557 3.01709 3.03221 3.04228 Alpha virt. eigenvalues -- 3.06606 3.08170 3.08632 3.10510 3.12064 Alpha virt. eigenvalues -- 3.13285 3.13805 3.15484 3.17092 3.17868 Alpha virt. eigenvalues -- 3.18352 3.21416 3.21507 3.23606 3.24366 Alpha virt. eigenvalues -- 3.25937 3.25948 3.29219 3.30550 3.33106 Alpha virt. eigenvalues -- 3.35058 3.35592 3.36609 3.38188 3.39802 Alpha virt. eigenvalues -- 3.40105 3.42639 3.43306 3.46185 3.47594 Alpha virt. eigenvalues -- 3.47659 3.49379 3.50229 3.51286 3.51782 Alpha virt. eigenvalues -- 3.52037 3.52436 3.53662 3.53889 3.56057 Alpha virt. eigenvalues -- 3.56079 3.56809 3.58257 3.58665 3.59110 Alpha virt. eigenvalues -- 3.59193 3.62126 3.62355 3.64055 3.64285 Alpha virt. eigenvalues -- 3.65102 3.65751 3.66390 3.68616 3.68694 Alpha virt. eigenvalues -- 3.69385 3.69777 3.70485 3.71165 3.72877 Alpha virt. eigenvalues -- 3.74318 3.75907 3.75984 3.77245 3.77367 Alpha virt. eigenvalues -- 3.77832 3.79309 3.79840 3.82329 3.83550 Alpha virt. eigenvalues -- 3.86457 3.87248 3.88972 3.90279 3.91231 Alpha virt. eigenvalues -- 3.92859 3.94950 3.95330 3.98613 3.98942 Alpha virt. eigenvalues -- 4.03128 4.04171 4.05347 4.08560 4.12313 Alpha virt. eigenvalues -- 4.14221 4.16067 4.18469 4.19451 4.19498 Alpha virt. eigenvalues -- 4.24651 4.24969 4.26510 4.30156 4.30834 Alpha virt. eigenvalues -- 4.38399 4.42752 4.48048 4.55840 4.55890 Alpha virt. eigenvalues -- 4.64300 4.65546 4.75154 4.76087 4.83739 Alpha virt. eigenvalues -- 4.84022 5.10039 5.10138 5.11144 5.11973 Alpha virt. eigenvalues -- 5.41045 5.41147 6.01860 6.02517 6.06201 Alpha virt. eigenvalues -- 6.06860 6.09600 6.13752 6.14021 6.30936 Alpha virt. eigenvalues -- 6.35869 6.36425 6.37151 6.38153 6.49818 Alpha virt. eigenvalues -- 6.51598 6.83413 6.84209 6.88726 6.88874 Alpha virt. eigenvalues -- 7.06532 7.06558 7.24945 7.25513 7.29935 Alpha virt. eigenvalues -- 7.30303 8.52412 8.59414 9.09116 23.91294 Alpha virt. eigenvalues -- 23.91844 23.97466 23.98680 23.99030 23.99696 Alpha virt. eigenvalues -- 24.02674 24.03999 24.13872 24.13953 24.28924 Alpha virt. eigenvalues -- 24.30043 24.32157 24.33088 26.95896 34.28013 Alpha virt. eigenvalues -- 34.33586 34.76880 50.05817 50.05894 147.79974 Alpha virt. eigenvalues -- 777.63980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.523107 -0.232227 0.384763 -0.068246 0.034209 -0.017834 2 C -0.232227 6.251943 -1.082378 -0.028029 0.223865 -0.500863 3 C 0.384763 -1.082378 9.677590 -0.784597 0.081749 0.315265 4 C -0.068246 -0.028029 -0.784597 9.748624 -1.604528 1.609013 5 C 0.034209 0.223865 0.081749 -1.604528 7.400484 -1.278171 6 C -0.017834 -0.500863 0.315265 1.609013 -1.278171 7.919190 7 C -0.160274 1.169040 -0.910945 -3.054203 2.392841 -2.733637 8 H -0.000825 -0.024130 -0.093834 0.004049 0.014115 -0.059553 9 H 0.000388 -0.002019 0.022502 0.004316 -0.064695 0.469272 10 H 0.000440 -0.003089 0.017161 -0.102097 0.484432 -0.074157 11 H -0.005763 0.005346 -0.065631 0.452865 -0.045700 0.011238 12 O -0.014560 0.369653 0.080383 -0.069906 0.026793 -0.028139 13 H 0.438139 -0.043282 -0.026382 0.007168 0.000537 -0.000090 14 H 0.408063 -0.044301 0.039610 -0.021062 0.001314 -0.002646 15 H 0.402137 -0.046023 0.001831 -0.005111 0.002396 -0.000790 16 C -0.052671 -0.000424 -0.664634 0.401504 -0.794956 0.321010 17 C 0.036911 0.096709 0.402260 0.777610 -0.126645 -0.074068 18 C -0.036170 0.006088 -0.795501 -0.126904 0.167905 -0.042917 19 C -0.044211 0.238282 0.321594 -0.073481 -0.043199 -0.118926 20 C 0.036875 -0.282395 -0.539736 -0.357703 0.121415 0.392072 21 H -0.000053 0.000843 0.001327 -0.003850 0.008023 -0.019106 22 H -0.000101 -0.002122 0.001113 -0.000178 -0.002910 0.008572 23 H -0.006223 0.008716 -0.009308 -0.005449 0.001847 -0.005764 24 H -0.000709 -0.000600 -0.007386 -0.012175 0.003762 0.001028 25 C 0.003315 -0.065233 -0.000765 0.096688 0.006170 0.237979 26 O -0.000059 0.000368 -0.005866 -0.002605 -0.007706 -0.013047 27 C -0.000293 0.003328 -0.052586 0.036848 -0.036167 -0.044200 28 H 0.000204 -0.000178 -0.003030 0.013972 -0.017353 0.005951 29 H 0.000005 -0.000124 0.001463 -0.002544 0.000852 0.000147 30 H 0.000003 -0.000033 -0.000260 0.000267 0.000944 -0.001158 31 Fe -0.099977 -0.222157 -0.980464 -0.268805 -0.686135 -0.001609 7 8 9 10 11 12 1 C -0.160274 -0.000825 0.000388 0.000440 -0.005763 -0.014560 2 C 1.169040 -0.024130 -0.002019 -0.003089 0.005346 0.369653 3 C -0.910945 -0.093834 0.022502 0.017161 -0.065631 0.080383 4 C -3.054203 0.004049 0.004316 -0.102097 0.452865 -0.069906 5 C 2.392841 0.014115 -0.064695 0.484432 -0.045700 0.026793 6 C -2.733637 -0.059553 0.469272 -0.074157 0.011238 -0.028139 7 C 12.728899 0.485010 -0.070751 0.005514 0.006094 -0.037719 8 H 0.485010 0.509783 -0.001142 -0.000004 -0.000033 0.003622 9 H -0.070751 -0.001142 0.529403 -0.000612 0.000026 0.000205 10 H 0.005514 -0.000004 -0.000612 0.524538 -0.000979 0.000032 11 H 0.006094 -0.000033 0.000026 -0.000979 0.545347 -0.000018 12 O -0.037719 0.003622 0.000205 0.000032 -0.000018 8.159787 13 H 0.002333 -0.000008 -0.000000 -0.000000 -0.000014 0.003604 14 H 0.003840 0.000001 0.000000 0.000009 -0.001093 0.003719 15 H 0.013319 0.000014 -0.000001 -0.000010 -0.000278 0.000539 16 C -0.538711 0.001335 0.001128 -0.009295 -0.007400 -0.005858 17 C -0.356353 -0.003863 -0.000177 -0.005438 -0.012168 -0.002638 18 C 0.120391 0.008036 -0.002911 0.001840 0.003763 -0.007634 19 C 0.392463 -0.019111 0.008583 -0.005758 0.001018 -0.013094 20 C -0.811312 0.004701 -0.021248 0.020158 -0.002911 0.006917 21 H 0.004712 0.000064 0.000892 -0.000006 0.000010 -0.000006 22 H -0.021248 0.000893 -0.000044 0.000012 0.000004 -0.000094 23 H 0.020192 -0.000006 0.000012 0.000008 0.000033 0.000451 24 H -0.002916 0.000010 0.000004 0.000034 0.000601 0.000025 25 C -0.282472 0.000843 -0.002125 0.008698 -0.000618 0.000368 26 O 0.006889 -0.000006 -0.000094 0.000453 0.000025 -0.000000 27 C 0.036903 -0.000052 -0.000102 -0.006217 -0.000702 -0.000059 28 H -0.004085 0.000001 -0.000004 0.000425 -0.000029 0.000001 29 H -0.000345 0.000000 -0.000000 0.000005 0.000013 -0.000000 30 H 0.000387 -0.000000 0.000002 0.000041 0.000005 -0.000000 31 Fe -1.929730 0.040230 0.011582 0.026124 0.012092 -0.018518 13 14 15 16 17 18 1 C 0.438139 0.408063 0.402137 -0.052671 0.036911 -0.036170 2 C -0.043282 -0.044301 -0.046023 -0.000424 0.096709 0.006088 3 C -0.026382 0.039610 0.001831 -0.664634 0.402260 -0.795501 4 C 0.007168 -0.021062 -0.005111 0.401504 0.777610 -0.126904 5 C 0.000537 0.001314 0.002396 -0.794956 -0.126645 0.167905 6 C -0.000090 -0.002646 -0.000790 0.321010 -0.074068 -0.042917 7 C 0.002333 0.003840 0.013319 -0.538711 -0.356353 0.120391 8 H -0.000008 0.000001 0.000014 0.001335 -0.003863 0.008036 9 H -0.000000 0.000000 -0.000001 0.001128 -0.000177 -0.002911 10 H -0.000000 0.000009 -0.000010 -0.009295 -0.005438 0.001840 11 H -0.000014 -0.001093 -0.000278 -0.007400 -0.012168 0.003763 12 O 0.003604 0.003719 0.000539 -0.005858 -0.002638 -0.007634 13 H 0.512292 -0.024013 -0.021701 -0.000259 0.000266 0.000946 14 H -0.024013 0.552829 -0.032165 -0.003037 0.014003 -0.017378 15 H -0.021701 -0.032165 0.535471 0.001468 -0.002557 0.000857 16 C -0.000259 -0.003037 0.001468 9.675499 -0.784741 0.082034 17 C 0.000266 0.014003 -0.002557 -0.784741 9.751117 -1.606257 18 C 0.000946 -0.017378 0.000857 0.082034 -1.606257 7.402083 19 C -0.001155 0.005948 0.000149 0.315778 1.611540 -1.280581 20 C 0.000385 -0.004080 -0.000345 -0.912637 -3.057898 2.396156 21 H -0.000000 0.000001 0.000000 -0.093769 0.004106 0.014090 22 H 0.000002 -0.000004 -0.000000 0.022503 0.004280 -0.064660 23 H 0.000041 0.000427 0.000005 0.017107 -0.102202 0.484564 24 H 0.000005 -0.000029 0.000013 -0.065614 0.452915 -0.045812 25 C -0.000033 -0.000181 -0.000124 -1.081452 -0.028732 0.224572 26 O -0.000000 0.000001 -0.000000 0.080186 -0.069986 0.026797 27 C 0.000003 0.000205 0.000005 0.384068 -0.068539 0.034168 28 H -0.000000 -0.000002 -0.000000 0.039494 -0.020956 0.001304 29 H 0.000000 -0.000000 -0.000000 0.001906 -0.005153 0.002381 30 H 0.000000 -0.000000 0.000000 -0.026331 0.007139 0.000542 31 Fe 0.000391 -0.014248 0.004540 -0.978311 -0.269235 -0.686330 19 20 21 22 23 24 1 C -0.044211 0.036875 -0.000053 -0.000101 -0.006223 -0.000709 2 C 0.238282 -0.282395 0.000843 -0.002122 0.008716 -0.000600 3 C 0.321594 -0.539736 0.001327 0.001113 -0.009308 -0.007386 4 C -0.073481 -0.357703 -0.003850 -0.000178 -0.005449 -0.012175 5 C -0.043199 0.121415 0.008023 -0.002910 0.001847 0.003762 6 C -0.118926 0.392072 -0.019106 0.008572 -0.005764 0.001028 7 C 0.392463 -0.811312 0.004712 -0.021248 0.020192 -0.002916 8 H -0.019111 0.004701 0.000064 0.000893 -0.000006 0.000010 9 H 0.008583 -0.021248 0.000892 -0.000044 0.000012 0.000004 10 H -0.005758 0.020158 -0.000006 0.000012 0.000008 0.000034 11 H 0.001018 -0.002911 0.000010 0.000004 0.000033 0.000601 12 O -0.013094 0.006917 -0.000006 -0.000094 0.000451 0.000025 13 H -0.001155 0.000385 -0.000000 0.000002 0.000041 0.000005 14 H 0.005948 -0.004080 0.000001 -0.000004 0.000427 -0.000029 15 H 0.000149 -0.000345 0.000000 -0.000000 0.000005 0.000013 16 C 0.315778 -0.912637 -0.093769 0.022503 0.017107 -0.065614 17 C 1.611540 -3.057898 0.004106 0.004280 -0.102202 0.452915 18 C -1.280581 2.396156 0.014090 -0.064660 0.484564 -0.045812 19 C 7.922811 -2.738746 -0.059491 0.469212 -0.074189 0.011258 20 C -2.738746 12.738985 0.484861 -0.070671 0.005505 0.006017 21 H -0.059491 0.484861 0.509783 -0.001142 -0.000004 -0.000033 22 H 0.469212 -0.070671 -0.001142 0.529406 -0.000612 0.000026 23 H -0.074189 0.005505 -0.000004 -0.000612 0.524530 -0.000978 24 H 0.011258 0.006017 -0.000033 0.000026 -0.000978 0.545350 25 C -0.501784 1.170284 -0.024156 -0.002014 -0.003082 0.005336 26 O -0.028142 -0.037764 0.003625 0.000205 0.000032 -0.000017 27 C -0.017721 -0.160415 -0.000825 0.000389 0.000436 -0.005766 28 H -0.002635 0.003793 0.000001 0.000000 0.000009 -0.001094 29 H -0.000796 0.013331 0.000014 -0.000001 -0.000010 -0.000274 30 H -0.000090 0.002346 -0.000008 -0.000000 -0.000000 -0.000014 31 Fe -0.001631 -1.931313 0.040225 0.011576 0.026173 0.012178 25 26 27 28 29 30 1 C 0.003315 -0.000059 -0.000293 0.000204 0.000005 0.000003 2 C -0.065233 0.000368 0.003328 -0.000178 -0.000124 -0.000033 3 C -0.000765 -0.005866 -0.052586 -0.003030 0.001463 -0.000260 4 C 0.096688 -0.002605 0.036848 0.013972 -0.002544 0.000267 5 C 0.006170 -0.007706 -0.036167 -0.017353 0.000852 0.000944 6 C 0.237979 -0.013047 -0.044200 0.005951 0.000147 -0.001158 7 C -0.282472 0.006889 0.036903 -0.004085 -0.000345 0.000387 8 H 0.000843 -0.000006 -0.000052 0.000001 0.000000 -0.000000 9 H -0.002125 -0.000094 -0.000102 -0.000004 -0.000000 0.000002 10 H 0.008698 0.000453 -0.006217 0.000425 0.000005 0.000041 11 H -0.000618 0.000025 -0.000702 -0.000029 0.000013 0.000005 12 O 0.000368 -0.000000 -0.000059 0.000001 -0.000000 -0.000000 13 H -0.000033 -0.000000 0.000003 -0.000000 0.000000 0.000000 14 H -0.000181 0.000001 0.000205 -0.000002 -0.000000 -0.000000 15 H -0.000124 -0.000000 0.000005 -0.000000 -0.000000 0.000000 16 C -1.081452 0.080186 0.384068 0.039494 0.001906 -0.026331 17 C -0.028732 -0.069986 -0.068539 -0.020956 -0.005153 0.007139 18 C 0.224572 0.026797 0.034168 0.001304 0.002381 0.000542 19 C -0.501784 -0.028142 -0.017721 -0.002635 -0.000796 -0.000090 20 C 1.170284 -0.037764 -0.160415 0.003793 0.013331 0.002346 21 H -0.024156 0.003625 -0.000825 0.000001 0.000014 -0.000008 22 H -0.002014 0.000205 0.000389 0.000000 -0.000001 -0.000000 23 H -0.003082 0.000032 0.000436 0.000009 -0.000010 -0.000000 24 H 0.005336 -0.000017 -0.005766 -0.001094 -0.000274 -0.000014 25 C 6.251678 0.369831 -0.231937 -0.044244 -0.046006 -0.043359 26 O 0.369831 8.159828 -0.014433 0.003735 0.000521 0.003596 27 C -0.231937 -0.014433 5.523079 0.408026 0.402137 0.438185 28 H -0.044244 0.003735 0.408026 0.552909 -0.032160 -0.024029 29 H -0.046006 0.000521 0.402137 -0.032160 0.535418 -0.021701 30 H -0.043359 0.003596 0.438185 -0.024029 -0.021701 0.512306 31 Fe -0.222773 -0.018487 -0.099316 -0.014219 0.004503 0.000396 31 1 C -0.099977 2 C -0.222157 3 C -0.980464 4 C -0.268805 5 C -0.686135 6 C -0.001609 7 C -1.929730 8 H 0.040230 9 H 0.011582 10 H 0.026124 11 H 0.012092 12 O -0.018518 13 H 0.000391 14 H -0.014248 15 H 0.004540 16 C -0.978311 17 C -0.269235 18 C -0.686330 19 C -0.001631 20 C -1.931313 21 H 0.040225 22 H 0.011576 23 H 0.026173 24 H 0.012178 25 C -0.222773 26 O -0.018487 27 C -0.099316 28 H -0.014219 29 H 0.004503 30 H 0.000396 31 Fe 32.693875 Mulliken charges: 1 1 C -0.528365 2 C 0.205428 3 C 0.674690 4 C -0.561450 5 C -0.265486 6 C -0.274063 7 C -0.474127 8 H 0.129860 9 H 0.117609 10 H 0.117737 11 H 0.104855 12 O -0.457856 13 H 0.150826 14 H 0.134268 15 H 0.146360 16 C 0.675080 17 C -0.561252 18 C -0.265463 19 C -0.273895 20 C -0.474626 21 H 0.129868 22 H 0.117608 23 H 0.117738 24 H 0.104853 25 C 0.205329 26 O -0.457882 27 C -0.528450 28 H 0.134194 29 H 0.146417 30 H 0.150825 31 Fe 1.559372 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096911 2 C 0.205428 3 C 0.674690 4 C -0.456595 5 C -0.147750 6 C -0.156454 7 C -0.344267 12 O -0.457856 16 C 0.675080 17 C -0.456399 18 C -0.147726 19 C -0.156286 20 C -0.344758 25 C 0.205329 26 O -0.457882 27 C -0.097015 31 Fe 1.559372 Electronic spatial extent (au): = 3734.9694 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= -0.0064 Z= 3.0581 Tot= 3.0581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.5850 YY= -108.0228 ZZ= -97.6649 XY= -4.8078 XZ= -0.0075 YZ= -0.0173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1607 YY= 4.4014 ZZ= 14.7593 XY= -4.8078 XZ= -0.0075 YZ= -0.0173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0484 YYY= 0.0106 ZZZ= -14.5739 XYY= -0.0183 XXY= -0.1018 XXZ= 49.5151 XZZ= 0.0114 YZZ= 0.0224 YYZ= -0.9079 XYZ= 4.5953 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3652.9496 YYYY= -990.2904 ZZZZ= -841.7425 XXXY= -114.2408 XXXZ= -0.1827 YYYX= 60.4896 YYYZ= -0.1547 ZZZX= 0.0211 ZZZY= -0.0123 XXYY= -715.7743 XXZZ= -637.6724 YYZZ= -291.9249 XXYZ= -0.1163 YYXZ= 0.0902 ZZXY= 5.9595 N-N= 1.633957729817D+03 E-N=-7.888850273560D+03 KE= 1.952261833415D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C14H14Fe1O2\BESSELMAN\2 6-Dec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C14H1 4O2Fe UW-Bootcamp diacetylferrocene\\0,1\C,-0.125335029,-0.0775527358, 0.0491236945\C,-0.0983475997,-0.0169655143,1.5631089785\C,1.222137204, -0.0286531292,2.2318922497\C,2.5232576995,-0.034839192,1.6257648808\C, 3.4895985607,-0.018753618,2.6637513067\C,2.803076894,0.0013594158,3.91 17171342\C,1.4107784178,-0.0009996114,3.6507461989\H,0.6124298793,0.02 69554799,4.374083833\H,3.2677761715,0.0446315163,4.8840475354\H,4.5605 525264,0.0059033086,2.5346751052\H,2.7341716103,-0.0455854268,0.568307 1097\O,-1.1280131284,0.0168260833,2.2110091485\H,-1.152915632,0.018236 5363,-0.2956056285\H,0.4873970933,0.7138225146,-0.3891929137\H,0.28281 74596,-1.0327767966,-0.2936776499\C,3.4518786825,3.3763316963,2.669684 7032\C,2.4860157503,3.3772906246,1.607873034\C,1.1936429687,3.36603284 58,2.191961491\C,1.3446310779,3.3541224591,3.608356415\C,2.7296402976, 3.3567309666,3.9056044811\H,3.186496605,3.3340324602,4.8813745751\H,0. 5402890161,3.3158212364,4.3258607777\H,0.2557082204,3.3392699871,1.659 2579869\H,2.7000473023,3.3817004656,0.5509997574\C,4.9282248946,3.3622 432747,2.5631761392\O,5.6275386419,3.3328080372,3.5587785273\C,5.53821 38492,3.4149045028,1.1769194453\H,5.1403415489,2.6217746307,0.53938280 89\H,5.2966801939,4.3687000517,0.6988919377\H,6.6189442743,3.316725107 5,1.2563848845\Fe,2.2711647624,1.6747926764,2.778862594\\Version=ES64L -G16RevC.01\State=1-A\HF=-1956.3058233\RMSD=7.529e-09\RMSF=1.085e-05\D ipole=0.2370548,-0.0030095,-1.1795635\Quadrupole=-10.8418412,0.7414974 ,10.1003438,-6.9872747,-4.3635086,-1.373228\PG=C01 [X(C14H14Fe1O2)]\\@ The archive entry for this job was punched. FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 2 days 22 hours 58 minutes 49.0 seconds. Elapsed time: 0 days 5 hours 55 minutes 19.3 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 26 00:15:30 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" ---------------------------------------- C14H14O2Fe UW-Bootcamp diacetylferrocene ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.125335029,-0.0775527358,0.0491236945 C,0,-0.0983475997,-0.0169655143,1.5631089785 C,0,1.222137204,-0.0286531292,2.2318922497 C,0,2.5232576995,-0.034839192,1.6257648808 C,0,3.4895985607,-0.018753618,2.6637513067 C,0,2.803076894,0.0013594158,3.9117171342 C,0,1.4107784178,-0.0009996114,3.6507461989 H,0,0.6124298793,0.0269554799,4.374083833 H,0,3.2677761715,0.0446315163,4.8840475354 H,0,4.5605525264,0.0059033086,2.5346751052 H,0,2.7341716103,-0.0455854268,0.5683071097 O,0,-1.1280131284,0.0168260833,2.2110091485 H,0,-1.152915632,0.0182365363,-0.2956056285 H,0,0.4873970933,0.7138225146,-0.3891929137 H,0,0.2828174596,-1.0327767966,-0.2936776499 C,0,3.4518786825,3.3763316963,2.6696847032 C,0,2.4860157503,3.3772906246,1.607873034 C,0,1.1936429687,3.3660328458,2.191961491 C,0,1.3446310779,3.3541224591,3.608356415 C,0,2.7296402976,3.3567309666,3.9056044811 H,0,3.186496605,3.3340324602,4.8813745751 H,0,0.5402890161,3.3158212364,4.3258607777 H,0,0.2557082204,3.3392699871,1.6592579869 H,0,2.7000473023,3.3817004656,0.5509997574 C,0,4.9282248946,3.3622432747,2.5631761392 O,0,5.6275386419,3.3328080372,3.5587785273 C,0,5.5382138492,3.4149045028,1.1769194453 H,0,5.1403415489,2.6217746307,0.5393828089 H,0,5.2966801939,4.3687000517,0.6988919377 H,0,6.6189442743,3.3167251075,1.2563848845 Fe,0,2.2711647624,1.6747926764,2.778862594 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0881 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0926 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4802 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.217 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4354 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.4316 calculate D2E/DX2 analytically ! ! R9 R(3,31) 2.074 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4183 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0783 calculate D2E/DX2 analytically ! ! R12 R(4,31) 2.0775 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4245 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.079 calculate D2E/DX2 analytically ! ! R15 R(5,31) 2.0895 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.4165 calculate D2E/DX2 analytically ! ! R17 R(6,9) 1.0785 calculate D2E/DX2 analytically ! ! R18 R(6,31) 2.0897 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.0777 calculate D2E/DX2 analytically ! ! R20 R(7,31) 2.0757 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4354 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.4316 calculate D2E/DX2 analytically ! ! R23 R(16,25) 1.4803 calculate D2E/DX2 analytically ! ! R24 R(16,31) 2.0739 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.4183 calculate D2E/DX2 analytically ! ! R26 R(17,24) 1.0783 calculate D2E/DX2 analytically ! ! R27 R(17,31) 2.0775 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.4245 calculate D2E/DX2 analytically ! ! R29 R(18,23) 1.079 calculate D2E/DX2 analytically ! ! R30 R(18,31) 2.0894 calculate D2E/DX2 analytically ! ! R31 R(19,20) 1.4165 calculate D2E/DX2 analytically ! ! R32 R(19,22) 1.0785 calculate D2E/DX2 analytically ! ! R33 R(19,31) 2.0897 calculate D2E/DX2 analytically ! ! R34 R(20,21) 1.0777 calculate D2E/DX2 analytically ! ! R35 R(20,31) 2.0757 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.217 calculate D2E/DX2 analytically ! ! R37 R(25,27) 1.5154 calculate D2E/DX2 analytically ! ! R38 R(27,28) 1.0926 calculate D2E/DX2 analytically ! ! R39 R(27,29) 1.0939 calculate D2E/DX2 analytically ! ! R40 R(27,30) 1.0881 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 109.2576 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.2126 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.9592 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 109.8004 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 109.2668 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.3088 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.8363 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 121.1916 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 120.9601 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 128.1614 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 124.4149 calculate D2E/DX2 analytically ! ! A12 A(2,3,31) 124.3252 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 107.4067 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 107.97 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 126.2589 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 125.7706 calculate D2E/DX2 analytically ! ! A17 A(11,4,31) 125.1855 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 108.238 calculate D2E/DX2 analytically ! ! A19 A(4,5,10) 126.0852 calculate D2E/DX2 analytically ! ! A20 A(6,5,10) 125.6505 calculate D2E/DX2 analytically ! ! A21 A(10,5,31) 124.5312 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 108.1961 calculate D2E/DX2 analytically ! ! A23 A(5,6,9) 125.6428 calculate D2E/DX2 analytically ! ! A24 A(7,6,9) 126.1315 calculate D2E/DX2 analytically ! ! A25 A(9,6,31) 124.4914 calculate D2E/DX2 analytically ! ! A26 A(3,7,6) 108.1879 calculate D2E/DX2 analytically ! ! A27 A(3,7,8) 124.6189 calculate D2E/DX2 analytically ! ! A28 A(6,7,8) 127.188 calculate D2E/DX2 analytically ! ! A29 A(8,7,31) 124.6145 calculate D2E/DX2 analytically ! ! A30 A(17,16,20) 107.4072 calculate D2E/DX2 analytically ! ! A31 A(17,16,25) 128.1629 calculate D2E/DX2 analytically ! ! A32 A(20,16,25) 124.4127 calculate D2E/DX2 analytically ! ! A33 A(25,16,31) 124.3181 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 107.9693 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 126.2607 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 125.7696 calculate D2E/DX2 analytically ! ! A37 A(24,17,31) 125.1922 calculate D2E/DX2 analytically ! ! A38 A(17,18,19) 108.2386 calculate D2E/DX2 analytically ! ! A39 A(17,18,23) 126.0846 calculate D2E/DX2 analytically ! ! A40 A(19,18,23) 125.6506 calculate D2E/DX2 analytically ! ! A41 A(23,18,31) 124.5331 calculate D2E/DX2 analytically ! ! A42 A(18,19,20) 108.1961 calculate D2E/DX2 analytically ! ! A43 A(18,19,22) 125.643 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 126.131 calculate D2E/DX2 analytically ! ! A45 A(22,19,31) 124.4859 calculate D2E/DX2 analytically ! ! A46 A(16,20,19) 108.1876 calculate D2E/DX2 analytically ! ! A47 A(16,20,21) 124.6177 calculate D2E/DX2 analytically ! ! A48 A(19,20,21) 127.1895 calculate D2E/DX2 analytically ! ! A49 A(21,20,31) 124.6152 calculate D2E/DX2 analytically ! ! A50 A(16,25,26) 120.9617 calculate D2E/DX2 analytically ! ! A51 A(16,25,27) 117.836 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 121.1902 calculate D2E/DX2 analytically ! ! A53 A(25,27,28) 111.2203 calculate D2E/DX2 analytically ! ! A54 A(25,27,29) 109.9482 calculate D2E/DX2 analytically ! ! A55 A(25,27,30) 109.2598 calculate D2E/DX2 analytically ! ! A56 A(28,27,29) 107.3103 calculate D2E/DX2 analytically ! ! A57 A(28,27,30) 109.8038 calculate D2E/DX2 analytically ! ! A58 A(29,27,30) 109.2629 calculate D2E/DX2 analytically ! ! A59 A(3,31,5) 67.3384 calculate D2E/DX2 analytically ! ! A60 A(3,31,6) 67.2928 calculate D2E/DX2 analytically ! ! A61 A(3,31,16) 161.4303 calculate D2E/DX2 analytically ! ! A62 A(3,31,17) 125.2224 calculate D2E/DX2 analytically ! ! A63 A(3,31,18) 109.2621 calculate D2E/DX2 analytically ! ! A64 A(3,31,19) 122.7165 calculate D2E/DX2 analytically ! ! A65 A(3,31,20) 156.9848 calculate D2E/DX2 analytically ! ! A66 A(4,31,6) 67.1077 calculate D2E/DX2 analytically ! ! A67 A(4,31,7) 67.6085 calculate D2E/DX2 analytically ! ! A68 A(4,31,16) 125.2298 calculate D2E/DX2 analytically ! ! A69 A(4,31,17) 110.4255 calculate D2E/DX2 analytically ! ! A70 A(4,31,18) 124.9432 calculate D2E/DX2 analytically ! ! A71 A(4,31,19) 159.3028 calculate D2E/DX2 analytically ! ! A72 A(4,31,20) 160.2691 calculate D2E/DX2 analytically ! ! A73 A(5,31,7) 67.0767 calculate D2E/DX2 analytically ! ! A74 A(5,31,16) 109.2744 calculate D2E/DX2 analytically ! ! A75 A(5,31,17) 124.9498 calculate D2E/DX2 analytically ! ! A76 A(5,31,18) 160.2685 calculate D2E/DX2 analytically ! ! A77 A(5,31,19) 158.7138 calculate D2E/DX2 analytically ! ! A78 A(5,31,20) 123.9074 calculate D2E/DX2 analytically ! ! A79 A(6,31,16) 122.7275 calculate D2E/DX2 analytically ! ! A80 A(6,31,17) 159.313 calculate D2E/DX2 analytically ! ! A81 A(6,31,18) 158.7078 calculate D2E/DX2 analytically ! ! A82 A(6,31,19) 122.7676 calculate D2E/DX2 analytically ! ! A83 A(6,31,20) 107.3612 calculate D2E/DX2 analytically ! ! A84 A(7,31,16) 156.9908 calculate D2E/DX2 analytically ! ! A85 A(7,31,17) 160.2587 calculate D2E/DX2 analytically ! ! A86 A(7,31,18) 123.8961 calculate D2E/DX2 analytically ! ! A87 A(7,31,19) 107.3542 calculate D2E/DX2 analytically ! ! A88 A(7,31,20) 121.1788 calculate D2E/DX2 analytically ! ! A89 A(16,31,18) 67.3393 calculate D2E/DX2 analytically ! ! A90 A(16,31,19) 67.2934 calculate D2E/DX2 analytically ! ! A91 A(17,31,19) 67.1087 calculate D2E/DX2 analytically ! ! A92 A(17,31,20) 67.6098 calculate D2E/DX2 analytically ! ! A93 A(18,31,20) 67.0774 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -175.5628 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,12) 5.6868 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -54.197 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,12) 127.0526 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 64.5207 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,12) -114.2297 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 2.872 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) -178.8212 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,31) 93.2982 calculate D2E/DX2 analytically ! ! D10 D(12,2,3,4) -178.3745 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,7) -0.0677 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,31) -87.9483 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 178.8554 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -0.9083 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) 0.3193 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,11) -179.4445 calculate D2E/DX2 analytically ! ! D17 D(2,3,7,6) -178.9563 calculate D2E/DX2 analytically ! ! D18 D(2,3,7,8) 0.2647 calculate D2E/DX2 analytically ! ! D19 D(4,3,7,6) -0.3515 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,8) 178.8695 calculate D2E/DX2 analytically ! ! D21 D(2,3,31,5) -160.6325 calculate D2E/DX2 analytically ! ! D22 D(2,3,31,6) 156.0063 calculate D2E/DX2 analytically ! ! D23 D(2,3,31,16) -77.4993 calculate D2E/DX2 analytically ! ! D24 D(2,3,31,17) -42.9134 calculate D2E/DX2 analytically ! ! D25 D(2,3,31,18) -1.4657 calculate D2E/DX2 analytically ! ! D26 D(2,3,31,19) 40.6324 calculate D2E/DX2 analytically ! ! D27 D(2,3,31,20) 75.0833 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.1673 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) -178.3829 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 179.5979 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,10) 1.3823 calculate D2E/DX2 analytically ! ! D32 D(11,4,31,6) -157.983 calculate D2E/DX2 analytically ! ! D33 D(11,4,31,7) 158.7792 calculate D2E/DX2 analytically ! ! D34 D(11,4,31,16) -43.1322 calculate D2E/DX2 analytically ! ! D35 D(11,4,31,17) -0.1042 calculate D2E/DX2 analytically ! ! D36 D(11,4,31,18) 42.1673 calculate D2E/DX2 analytically ! ! D37 D(11,4,31,19) 79.0153 calculate D2E/DX2 analytically ! ! D38 D(11,4,31,20) -80.5681 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,7) -0.0513 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,9) -178.1683 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,7) 178.1741 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,9) 0.0571 calculate D2E/DX2 analytically ! ! D43 D(10,5,31,3) 158.5711 calculate D2E/DX2 analytically ! ! D44 D(10,5,31,7) -157.479 calculate D2E/DX2 analytically ! ! D45 D(10,5,31,16) -1.8596 calculate D2E/DX2 analytically ! ! D46 D(10,5,31,17) 40.4904 calculate D2E/DX2 analytically ! ! D47 D(10,5,31,18) 74.6098 calculate D2E/DX2 analytically ! ! D48 D(10,5,31,19) -78.6274 calculate D2E/DX2 analytically ! ! D49 D(10,5,31,20) -44.336 calculate D2E/DX2 analytically ! ! D50 D(5,6,7,3) 0.2507 calculate D2E/DX2 analytically ! ! D51 D(5,6,7,8) -178.9446 calculate D2E/DX2 analytically ! ! D52 D(9,6,7,3) 178.3561 calculate D2E/DX2 analytically ! ! D53 D(9,6,7,8) -0.8392 calculate D2E/DX2 analytically ! ! D54 D(9,6,31,3) -158.4634 calculate D2E/DX2 analytically ! ! D55 D(9,6,31,4) 157.4813 calculate D2E/DX2 analytically ! ! D56 D(9,6,31,16) 39.2541 calculate D2E/DX2 analytically ! ! D57 D(9,6,31,17) 70.1107 calculate D2E/DX2 analytically ! ! D58 D(9,6,31,18) -73.5639 calculate D2E/DX2 analytically ! ! D59 D(9,6,31,19) -43.1588 calculate D2E/DX2 analytically ! ! D60 D(9,6,31,20) -2.3236 calculate D2E/DX2 analytically ! ! D61 D(8,7,31,4) -156.9475 calculate D2E/DX2 analytically ! ! D62 D(8,7,31,5) 159.7716 calculate D2E/DX2 analytically ! ! D63 D(8,7,31,16) 74.299 calculate D2E/DX2 analytically ! ! D64 D(8,7,31,17) -68.7008 calculate D2E/DX2 analytically ! ! D65 D(8,7,31,18) -38.9459 calculate D2E/DX2 analytically ! ! D66 D(8,7,31,19) 1.6824 calculate D2E/DX2 analytically ! ! D67 D(8,7,31,20) 42.8968 calculate D2E/DX2 analytically ! ! D68 D(20,16,17,18) 0.3196 calculate D2E/DX2 analytically ! ! D69 D(20,16,17,24) -179.4524 calculate D2E/DX2 analytically ! ! D70 D(25,16,17,18) 178.846 calculate D2E/DX2 analytically ! ! D71 D(25,16,17,24) -0.926 calculate D2E/DX2 analytically ! ! D72 D(17,16,20,19) -0.3525 calculate D2E/DX2 analytically ! ! D73 D(17,16,20,21) 178.8691 calculate D2E/DX2 analytically ! ! D74 D(25,16,20,19) -178.9481 calculate D2E/DX2 analytically ! ! D75 D(25,16,20,21) 0.2736 calculate D2E/DX2 analytically ! ! D76 D(17,16,25,26) -178.3311 calculate D2E/DX2 analytically ! ! D77 D(17,16,25,27) 2.9203 calculate D2E/DX2 analytically ! ! D78 D(20,16,25,26) -0.0356 calculate D2E/DX2 analytically ! ! D79 D(20,16,25,27) -178.7842 calculate D2E/DX2 analytically ! ! D80 D(31,16,25,26) -87.9103 calculate D2E/DX2 analytically ! ! D81 D(31,16,25,27) 93.3411 calculate D2E/DX2 analytically ! ! D82 D(25,16,31,3) -77.5384 calculate D2E/DX2 analytically ! ! D83 D(25,16,31,4) -42.9239 calculate D2E/DX2 analytically ! ! D84 D(25,16,31,5) -1.4711 calculate D2E/DX2 analytically ! ! D85 D(25,16,31,6) 40.6318 calculate D2E/DX2 analytically ! ! D86 D(25,16,31,7) 75.1035 calculate D2E/DX2 analytically ! ! D87 D(25,16,31,18) -160.6347 calculate D2E/DX2 analytically ! ! D88 D(25,16,31,19) 156.0043 calculate D2E/DX2 analytically ! ! D89 D(16,17,18,19) -0.1668 calculate D2E/DX2 analytically ! ! D90 D(16,17,18,23) -178.385 calculate D2E/DX2 analytically ! ! D91 D(24,17,18,19) 179.6066 calculate D2E/DX2 analytically ! ! D92 D(24,17,18,23) 1.3884 calculate D2E/DX2 analytically ! ! D93 D(24,17,31,3) -43.1424 calculate D2E/DX2 analytically ! ! D94 D(24,17,31,4) -0.1136 calculate D2E/DX2 analytically ! ! D95 D(24,17,31,5) 42.1554 calculate D2E/DX2 analytically ! ! D96 D(24,17,31,6) 79.0019 calculate D2E/DX2 analytically ! ! D97 D(24,17,31,7) -80.5747 calculate D2E/DX2 analytically ! ! D98 D(24,17,31,19) -157.9813 calculate D2E/DX2 analytically ! ! D99 D(24,17,31,20) 158.7811 calculate D2E/DX2 analytically ! ! D100 D(17,18,19,20) -0.0525 calculate D2E/DX2 analytically ! ! D101 D(17,18,19,22) -178.1602 calculate D2E/DX2 analytically ! ! D102 D(23,18,19,20) 178.1755 calculate D2E/DX2 analytically ! ! D103 D(23,18,19,22) 0.0677 calculate D2E/DX2 analytically ! ! D104 D(23,18,31,3) -1.8633 calculate D2E/DX2 analytically ! ! D105 D(23,18,31,4) 40.4795 calculate D2E/DX2 analytically ! ! D106 D(23,18,31,5) 74.5692 calculate D2E/DX2 analytically ! ! D107 D(23,18,31,6) -78.5996 calculate D2E/DX2 analytically ! ! D108 D(23,18,31,7) -44.3339 calculate D2E/DX2 analytically ! ! D109 D(23,18,31,16) 158.5705 calculate D2E/DX2 analytically ! ! D110 D(23,18,31,20) -157.4792 calculate D2E/DX2 analytically ! ! D111 D(18,19,20,16) 0.2521 calculate D2E/DX2 analytically ! ! D112 D(18,19,20,21) -178.9438 calculate D2E/DX2 analytically ! ! D113 D(22,19,20,16) 178.3481 calculate D2E/DX2 analytically ! ! D114 D(22,19,20,21) -0.8478 calculate D2E/DX2 analytically ! ! D115 D(22,19,31,3) 39.261 calculate D2E/DX2 analytically ! ! D116 D(22,19,31,4) 70.1027 calculate D2E/DX2 analytically ! ! D117 D(22,19,31,5) -73.5312 calculate D2E/DX2 analytically ! ! D118 D(22,19,31,6) -43.145 calculate D2E/DX2 analytically ! ! D119 D(22,19,31,7) -2.3144 calculate D2E/DX2 analytically ! ! D120 D(22,19,31,16) -158.463 calculate D2E/DX2 analytically ! ! D121 D(22,19,31,17) 157.4813 calculate D2E/DX2 analytically ! ! D122 D(21,20,31,3) 74.3273 calculate D2E/DX2 analytically ! ! D123 D(21,20,31,4) -68.7004 calculate D2E/DX2 analytically ! ! D124 D(21,20,31,5) -38.9364 calculate D2E/DX2 analytically ! ! D125 D(21,20,31,6) 1.6931 calculate D2E/DX2 analytically ! ! D126 D(21,20,31,7) 42.9112 calculate D2E/DX2 analytically ! ! D127 D(21,20,31,17) -156.9454 calculate D2E/DX2 analytically ! ! D128 D(21,20,31,18) 159.773 calculate D2E/DX2 analytically ! ! D129 D(16,25,27,28) -54.105 calculate D2E/DX2 analytically ! ! D130 D(16,25,27,29) 64.6122 calculate D2E/DX2 analytically ! ! D131 D(16,25,27,30) -175.4815 calculate D2E/DX2 analytically ! ! D132 D(26,25,27,28) 127.1494 calculate D2E/DX2 analytically ! ! D133 D(26,25,27,29) -114.1334 calculate D2E/DX2 analytically ! ! D134 D(26,25,27,30) 5.7729 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125335 -0.077553 0.049124 2 6 0 -0.098348 -0.016966 1.563109 3 6 0 1.222137 -0.028653 2.231892 4 6 0 2.523258 -0.034839 1.625765 5 6 0 3.489599 -0.018754 2.663751 6 6 0 2.803077 0.001359 3.911717 7 6 0 1.410778 -0.001000 3.650746 8 1 0 0.612430 0.026955 4.374084 9 1 0 3.267776 0.044632 4.884048 10 1 0 4.560553 0.005903 2.534675 11 1 0 2.734172 -0.045585 0.568307 12 8 0 -1.128013 0.016826 2.211009 13 1 0 -1.152916 0.018237 -0.295606 14 1 0 0.487397 0.713823 -0.389193 15 1 0 0.282817 -1.032777 -0.293678 16 6 0 3.451879 3.376332 2.669685 17 6 0 2.486016 3.377291 1.607873 18 6 0 1.193643 3.366033 2.191961 19 6 0 1.344631 3.354122 3.608356 20 6 0 2.729640 3.356731 3.905604 21 1 0 3.186497 3.334032 4.881375 22 1 0 0.540289 3.315821 4.325861 23 1 0 0.255708 3.339270 1.659258 24 1 0 2.700047 3.381700 0.551000 25 6 0 4.928225 3.362243 2.563176 26 8 0 5.627539 3.332808 3.558779 27 6 0 5.538214 3.414905 1.176919 28 1 0 5.140342 2.621775 0.539383 29 1 0 5.296680 4.368700 0.698892 30 1 0 6.618944 3.316725 1.256385 31 26 0 2.271165 1.674793 2.778863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515437 0.000000 3 C 2.565648 1.480232 0.000000 4 C 3.082639 2.622415 1.435390 0.000000 5 C 4.461780 3.752969 2.308242 1.418270 0.000000 6 C 4.847830 3.732902 2.306964 2.303299 1.424477 7 C 3.916272 2.576033 1.431606 2.310694 2.301297 8 H 4.388679 2.899778 2.227963 3.347886 3.347451 9 H 5.908013 4.728976 3.350214 3.343206 2.232250 10 H 5.304948 4.759182 3.352296 2.231221 1.078986 11 H 2.906433 3.002268 2.248121 1.078340 2.227617 12 O 2.384957 1.217016 2.350683 3.698237 4.639890 13 H 1.088088 2.137328 3.468619 4.148341 5.505643 14 H 1.092628 2.165325 2.821560 2.960621 4.344002 15 H 1.093871 2.150539 2.875602 3.114436 4.478624 16 C 5.620775 5.034191 4.093572 3.686217 3.395300 17 C 4.602694 4.266370 3.686088 3.412380 3.695291 18 C 4.264943 3.675510 3.395040 3.695184 4.117132 19 C 5.158036 4.198745 3.654152 4.099377 4.107244 20 C 5.900647 4.986645 4.066289 4.091822 3.676089 21 H 6.779218 5.747197 4.710214 4.731615 4.031240 22 H 5.499866 4.375857 4.004389 4.738102 4.751886 23 H 3.796367 3.376228 3.550324 4.065405 4.769002 24 H 4.494563 4.517334 4.079231 3.585961 4.080465 25 C 6.609926 6.138861 5.034184 4.266471 3.675718 26 O 7.552734 6.927442 5.698036 4.971333 4.074902 27 C 6.748701 6.610424 5.621350 4.603494 4.265853 28 H 5.937514 5.954396 5.024110 3.884192 3.769653 29 H 7.041989 7.006230 6.187787 5.286031 5.135754 30 H 7.646169 7.505304 6.424072 5.305099 4.785280 31 Fe 4.033039 3.155106 2.073973 2.077505 2.089481 6 7 8 9 10 6 C 0.000000 7 C 1.416547 0.000000 8 H 2.239056 1.077664 0.000000 9 H 1.078538 2.229698 2.703930 0.000000 10 H 2.232708 3.341667 4.355633 2.681850 0.000000 11 H 3.344449 3.354816 4.357865 4.349539 2.684198 12 O 4.283237 2.918668 2.776353 5.144791 5.697777 13 H 5.775095 4.706016 4.992246 6.809700 6.376077 14 H 4.936376 4.205319 4.814169 5.998782 5.063670 15 H 5.010638 4.230288 4.797882 6.072860 5.232347 16 C 3.654316 4.066318 4.710177 4.004688 3.550658 17 C 4.099407 4.091737 4.731489 4.738258 4.065577 18 C 4.107172 3.675882 4.030993 4.751954 4.769067 19 C 3.668803 3.356042 3.491776 4.034675 4.765030 20 C 3.356181 3.616449 3.973595 3.495274 4.057060 21 H 3.491985 3.973671 4.221365 3.290406 4.297845 22 H 4.034524 3.494972 3.290010 4.295514 5.506943 23 H 4.764904 4.056798 4.297552 5.506947 5.514469 24 H 4.767782 4.765847 5.498039 5.498513 4.335026 25 C 4.198852 4.986646 5.747140 4.376081 3.376539 26 O 4.381860 5.376225 6.061741 4.258746 3.640816 27 C 5.158719 5.901181 6.779632 5.500584 3.797448 28 H 4.868472 5.519888 6.476110 5.387419 3.340678 29 H 5.967744 6.550416 7.368852 6.350555 4.790196 30 H 5.709928 6.623085 7.524682 5.924260 4.102748 31 Fe 2.089658 2.075747 2.830459 2.842967 2.843610 11 12 13 14 15 11 H 0.000000 12 O 4.197480 0.000000 13 H 3.982445 2.506739 0.000000 14 H 2.557636 3.139491 1.784159 0.000000 15 H 2.779695 3.060321 1.779315 1.761132 0.000000 16 C 4.079266 5.698427 6.424475 5.023329 6.185847 17 C 3.585855 4.971690 5.305497 3.882887 5.283812 18 C 4.080272 4.075247 4.785610 3.767673 5.133959 19 C 4.767676 4.382248 5.710236 4.866871 5.966423 20 C 4.765851 5.376626 6.623440 5.518868 6.548946 21 H 5.498087 6.062153 7.525033 6.475301 7.367601 22 H 5.498307 4.259014 5.924437 5.385622 6.349546 23 H 4.334767 3.641119 4.103045 3.338084 4.788474 24 H 3.427499 5.360229 5.184106 3.591289 5.103341 25 C 4.517374 6.927760 7.505683 5.954122 7.004115 26 O 5.359854 7.645240 8.474504 6.990466 7.903530 27 C 4.495337 7.553467 7.647019 5.937954 7.040150 28 H 3.592395 6.990877 6.861538 5.113944 6.135575 29 H 5.105822 7.905820 7.843012 6.137692 7.436395 30 H 5.183632 8.474432 8.584318 6.861406 7.840112 31 Fe 2.839125 3.824359 4.890896 3.760567 4.552468 16 17 18 19 20 16 C 0.000000 17 C 1.435387 0.000000 18 C 2.308236 1.418278 0.000000 19 C 2.306966 2.303308 1.424470 0.000000 20 C 1.431611 2.310702 2.301292 1.416550 0.000000 21 H 2.227956 3.347888 3.347452 2.239073 1.077664 22 H 3.350214 3.343215 2.232245 1.078539 2.229697 23 H 3.352289 2.231223 1.078986 2.232702 3.341664 24 H 2.248134 1.078337 2.227612 3.344450 3.354828 25 C 1.480250 2.622445 3.752988 3.732909 2.576028 26 O 2.350719 3.698267 4.639906 4.283248 2.918677 27 C 2.565664 3.082702 4.461838 4.847857 3.916273 28 H 2.821072 2.959379 4.342967 4.935823 4.205127 29 H 2.876128 3.115923 4.479901 5.011292 4.230459 30 H 3.468613 4.148290 5.505600 5.775080 4.706023 31 Fe 2.073943 2.077469 2.089450 2.089659 2.075732 21 22 23 24 25 21 H 0.000000 22 H 2.703949 0.000000 23 H 4.355638 2.681848 0.000000 24 H 4.357872 4.349537 2.684181 0.000000 25 C 2.899734 4.728974 4.759202 3.002334 0.000000 26 O 2.776319 5.144785 5.697787 4.197538 1.217017 27 C 4.388633 5.908037 5.305020 2.906556 1.515443 28 H 4.814324 5.998300 5.062466 2.555907 2.165416 29 H 4.797559 6.073443 5.233873 2.781824 2.150412 30 H 4.992249 6.809679 6.376017 3.982404 2.137360 31 Fe 2.830453 2.842905 2.843601 2.839163 3.154993 26 27 28 29 30 26 O 0.000000 27 C 2.384947 0.000000 28 H 3.140013 1.092616 0.000000 29 H 3.059655 1.093881 1.761145 0.000000 30 H 2.506823 1.088086 1.784184 1.779278 0.000000 31 Fe 3.823942 4.033339 3.760880 4.553807 4.890508 31 31 Fe 0.000000 Stoichiometry C14H14FeO2 Framework group C1[X(C14H14FeO2)] Deg. of freedom 87 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 -3.364325 -0.259378 1.882295 2 6 0 -3.067345 -0.113937 0.403376 3 6 0 -1.913782 0.725777 0.009344 4 6 0 -0.974787 1.398921 0.861111 5 6 0 -0.029242 2.058381 0.034948 6 6 0 -0.367625 1.799476 -1.324317 7 6 0 -1.521969 0.978683 -1.344177 8 1 0 -2.028324 0.587630 -2.211380 9 1 0 0.182801 2.143747 -2.185568 10 1 0 0.819611 2.632058 0.373406 11 1 0 -0.980441 1.402303 1.939431 12 8 0 -3.766955 -0.650227 -0.435710 13 1 0 -4.183769 -0.962575 2.016319 14 1 0 -2.484992 -0.607019 2.429793 15 1 0 -3.647747 0.709636 2.303291 16 6 0 1.913758 -0.725865 0.006837 17 6 0 0.974715 -1.401750 0.856374 18 6 0 0.029073 -2.058332 0.028017 19 6 0 0.367453 -1.794927 -1.330376 20 6 0 1.521879 -0.974183 -1.347519 21 1 0 2.028267 -0.580267 -2.213406 22 1 0 -0.183100 -2.136148 -2.192759 23 1 0 -0.819817 -2.633070 0.364577 24 1 0 0.980446 -1.408862 1.934672 25 6 0 3.067336 0.112567 0.403610 26 8 0 3.766528 0.652201 -0.433681 27 6 0 3.364949 0.252324 1.882956 28 1 0 2.485415 0.596093 2.432550 29 1 0 3.650313 -0.718042 2.299526 30 1 0 4.183344 0.956259 2.019475 31 26 0 0.000034 0.000613 -0.326526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8852467 0.3439336 0.3333899 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 581 symmetry adapted basis functions of A symmetry. 581 basis functions, 888 primitive gaussians, 623 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1633.9577298168 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 581 RedAO= T EigKep= 1.34D-06 NBF= 581 NBsUse= 581 1.00D-06 EigRej= -1.00D+00 NBFU= 581 Initial guess from the checkpoint file: "/scratch/webmo-13362/672940/Gau-4171.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -1956.30582331 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 581 NBasis= 581 NAE= 70 NBE= 70 NFC= 0 NFV= 0 NROrb= 581 NOA= 70 NOB= 70 NVA= 511 NVB= 511 **** Warning!!: The largest alpha MO coefficient is 0.11800232D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.73D-14 1.04D-09 XBig12= 2.44D+02 8.19D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.73D-14 1.04D-09 XBig12= 6.71D+01 1.10D+00. 93 vectors produced by pass 2 Test12= 3.73D-14 1.04D-09 XBig12= 1.07D+00 1.11D-01. 93 vectors produced by pass 3 Test12= 3.73D-14 1.04D-09 XBig12= 1.14D-02 1.59D-02. 93 vectors produced by pass 4 Test12= 3.73D-14 1.04D-09 XBig12= 5.14D-05 1.05D-03. 93 vectors produced by pass 5 Test12= 3.73D-14 1.04D-09 XBig12= 1.17D-07 3.58D-05. 47 vectors produced by pass 6 Test12= 3.73D-14 1.04D-09 XBig12= 1.67D-10 1.25D-06. 3 vectors produced by pass 7 Test12= 3.73D-14 1.04D-09 XBig12= 2.60D-13 4.42D-08. 2 vectors produced by pass 8 Test12= 3.73D-14 1.04D-09 XBig12= 4.05D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 610 with 96 vectors. Isotropic polarizability for W= 0.000000 180.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -256.03989 -29.98415 -25.87120 -25.85261 -25.85196 Alpha occ. eigenvalues -- -19.11349 -19.11348 -10.26893 -10.26893 -10.20118 Alpha occ. eigenvalues -- -10.20117 -10.20011 -10.20011 -10.19921 -10.19920 Alpha occ. eigenvalues -- -10.19685 -10.19685 -10.19512 -10.19512 -10.18006 Alpha occ. eigenvalues -- -10.18006 -3.42239 -2.22569 -2.18307 -2.18169 Alpha occ. eigenvalues -- -1.04764 -1.04759 -0.91582 -0.90127 -0.77338 Alpha occ. eigenvalues -- -0.77319 -0.73695 -0.73677 -0.72607 -0.72590 Alpha occ. eigenvalues -- -0.61417 -0.61060 -0.56810 -0.56704 -0.55952 Alpha occ. eigenvalues -- -0.55213 -0.50493 -0.50328 -0.46452 -0.45575 Alpha occ. eigenvalues -- -0.45500 -0.45295 -0.44585 -0.44575 -0.43047 Alpha occ. eigenvalues -- -0.42807 -0.42432 -0.40880 -0.40599 -0.40070 Alpha occ. eigenvalues -- -0.39883 -0.39208 -0.38781 -0.38776 -0.36906 Alpha occ. eigenvalues -- -0.36553 -0.29469 -0.29373 -0.27448 -0.26968 Alpha occ. eigenvalues -- -0.26783 -0.26229 -0.25193 -0.22755 -0.22676 Alpha virt. eigenvalues -- -0.06493 -0.04901 -0.03383 -0.02234 -0.01868 Alpha virt. eigenvalues -- 0.00626 0.00628 0.00978 0.02458 0.02818 Alpha virt. eigenvalues -- 0.03190 0.03378 0.03407 0.03597 0.03816 Alpha virt. eigenvalues -- 0.04963 0.05179 0.05723 0.05993 0.06122 Alpha virt. eigenvalues -- 0.06551 0.06831 0.06932 0.07237 0.07852 Alpha virt. eigenvalues -- 0.08048 0.08416 0.09569 0.10062 0.10081 Alpha virt. eigenvalues -- 0.10382 0.10530 0.11896 0.11907 0.12212 Alpha virt. eigenvalues -- 0.12280 0.13066 0.13421 0.13928 0.14215 Alpha virt. eigenvalues -- 0.14690 0.15292 0.15624 0.16384 0.16474 Alpha virt. eigenvalues -- 0.16750 0.17027 0.17077 0.17280 0.17352 Alpha virt. eigenvalues -- 0.17464 0.18336 0.18500 0.18828 0.19247 Alpha virt. eigenvalues -- 0.20033 0.20064 0.20527 0.20654 0.20887 Alpha virt. eigenvalues -- 0.20972 0.21698 0.21842 0.21868 0.22659 Alpha virt. eigenvalues -- 0.23186 0.23334 0.23387 0.23406 0.24025 Alpha virt. eigenvalues -- 0.24518 0.24661 0.24768 0.25037 0.25796 Alpha virt. eigenvalues -- 0.26372 0.26499 0.26638 0.27264 0.27697 Alpha virt. eigenvalues -- 0.28005 0.28564 0.29318 0.29888 0.30113 Alpha virt. eigenvalues -- 0.30736 0.31489 0.31614 0.33256 0.33545 Alpha virt. eigenvalues -- 0.33828 0.33994 0.34546 0.35408 0.35542 Alpha virt. eigenvalues -- 0.36210 0.36816 0.37339 0.38206 0.38209 Alpha virt. eigenvalues -- 0.38578 0.39935 0.40983 0.41098 0.41518 Alpha virt. eigenvalues -- 0.42683 0.43470 0.43546 0.44698 0.45445 Alpha virt. eigenvalues -- 0.45948 0.46577 0.47647 0.48856 0.50034 Alpha virt. eigenvalues -- 0.50178 0.50892 0.51742 0.52650 0.53632 Alpha virt. eigenvalues -- 0.54154 0.54408 0.55618 0.56137 0.56511 Alpha virt. eigenvalues -- 0.57767 0.58275 0.58907 0.59419 0.60352 Alpha virt. eigenvalues -- 0.60780 0.61330 0.61632 0.62040 0.62262 Alpha virt. eigenvalues -- 0.62741 0.63085 0.63666 0.63834 0.64319 Alpha virt. eigenvalues -- 0.64902 0.65111 0.65914 0.66020 0.67018 Alpha virt. eigenvalues -- 0.67634 0.67952 0.68559 0.68646 0.68900 Alpha virt. eigenvalues -- 0.69359 0.69536 0.70552 0.70954 0.71954 Alpha virt. eigenvalues -- 0.72107 0.72559 0.73315 0.73441 0.74033 Alpha virt. eigenvalues -- 0.74471 0.75330 0.75570 0.76196 0.76798 Alpha virt. eigenvalues -- 0.77131 0.78028 0.78680 0.80411 0.80430 Alpha virt. eigenvalues -- 0.81520 0.82118 0.84337 0.85974 0.86170 Alpha virt. eigenvalues -- 0.86468 0.87370 0.90432 0.91400 0.91842 Alpha virt. eigenvalues -- 0.93655 0.93745 0.95148 0.96638 0.96950 Alpha virt. eigenvalues -- 0.98003 1.00460 1.00995 1.02367 1.03778 Alpha virt. eigenvalues -- 1.04225 1.04816 1.04939 1.06594 1.07323 Alpha virt. eigenvalues -- 1.08389 1.10022 1.10975 1.11603 1.13626 Alpha virt. eigenvalues -- 1.13703 1.14227 1.14615 1.16036 1.16292 Alpha virt. eigenvalues -- 1.17519 1.17702 1.19001 1.19063 1.19402 Alpha virt. eigenvalues -- 1.20646 1.21127 1.22653 1.22770 1.23424 Alpha virt. eigenvalues -- 1.24235 1.26680 1.27127 1.27569 1.28767 Alpha virt. eigenvalues -- 1.29377 1.29903 1.30228 1.30950 1.31288 Alpha virt. eigenvalues -- 1.32006 1.32956 1.34386 1.35367 1.36352 Alpha virt. eigenvalues -- 1.37654 1.38074 1.39197 1.40664 1.40785 Alpha virt. eigenvalues -- 1.42491 1.42678 1.42954 1.43034 1.43357 Alpha virt. eigenvalues -- 1.44856 1.45024 1.45689 1.46882 1.47111 Alpha virt. eigenvalues -- 1.48532 1.49083 1.49700 1.51176 1.51610 Alpha virt. eigenvalues -- 1.52722 1.53523 1.54792 1.55582 1.58466 Alpha virt. eigenvalues -- 1.59429 1.62707 1.64311 1.65050 1.66455 Alpha virt. eigenvalues -- 1.68421 1.70221 1.71209 1.74121 1.74130 Alpha virt. eigenvalues -- 1.75751 1.75785 1.77853 1.78803 1.80067 Alpha virt. eigenvalues -- 1.82366 1.83119 1.83257 1.85329 1.86474 Alpha virt. eigenvalues -- 1.86591 1.87957 1.89069 1.90782 1.91786 Alpha virt. eigenvalues -- 1.95300 1.97826 1.98679 1.99986 2.01074 Alpha virt. eigenvalues -- 2.02318 2.04964 2.05700 2.07965 2.08952 Alpha virt. eigenvalues -- 2.10050 2.11570 2.11750 2.12572 2.13660 Alpha virt. eigenvalues -- 2.16110 2.16985 2.17934 2.19543 2.20056 Alpha virt. eigenvalues -- 2.24682 2.25814 2.26727 2.27298 2.29502 Alpha virt. eigenvalues -- 2.29613 2.31005 2.31768 2.36925 2.37385 Alpha virt. eigenvalues -- 2.38661 2.39120 2.41565 2.43943 2.46965 Alpha virt. eigenvalues -- 2.47083 2.48553 2.49306 2.50437 2.51328 Alpha virt. eigenvalues -- 2.55759 2.60250 2.60689 2.63181 2.63252 Alpha virt. eigenvalues -- 2.64550 2.66009 2.67321 2.67415 2.72677 Alpha virt. eigenvalues -- 2.73719 2.75865 2.76856 2.80476 2.82159 Alpha virt. eigenvalues -- 2.84424 2.85705 2.86683 2.87706 2.89274 Alpha virt. eigenvalues -- 2.91177 2.92099 2.95490 2.96081 2.97369 Alpha virt. eigenvalues -- 2.99612 3.01557 3.01709 3.03221 3.04228 Alpha virt. eigenvalues -- 3.06606 3.08170 3.08632 3.10510 3.12064 Alpha virt. eigenvalues -- 3.13285 3.13805 3.15484 3.17092 3.17868 Alpha virt. eigenvalues -- 3.18352 3.21416 3.21507 3.23606 3.24366 Alpha virt. eigenvalues -- 3.25937 3.25948 3.29219 3.30550 3.33106 Alpha virt. eigenvalues -- 3.35058 3.35592 3.36609 3.38188 3.39802 Alpha virt. eigenvalues -- 3.40105 3.42639 3.43306 3.46185 3.47594 Alpha virt. eigenvalues -- 3.47659 3.49379 3.50229 3.51286 3.51782 Alpha virt. eigenvalues -- 3.52037 3.52436 3.53662 3.53889 3.56057 Alpha virt. eigenvalues -- 3.56079 3.56809 3.58257 3.58665 3.59110 Alpha virt. eigenvalues -- 3.59193 3.62126 3.62355 3.64055 3.64285 Alpha virt. eigenvalues -- 3.65102 3.65751 3.66390 3.68616 3.68694 Alpha virt. eigenvalues -- 3.69385 3.69777 3.70485 3.71165 3.72877 Alpha virt. eigenvalues -- 3.74318 3.75907 3.75984 3.77245 3.77367 Alpha virt. eigenvalues -- 3.77832 3.79309 3.79840 3.82329 3.83550 Alpha virt. eigenvalues -- 3.86457 3.87248 3.88972 3.90279 3.91231 Alpha virt. eigenvalues -- 3.92859 3.94950 3.95330 3.98613 3.98942 Alpha virt. eigenvalues -- 4.03128 4.04171 4.05347 4.08560 4.12313 Alpha virt. eigenvalues -- 4.14221 4.16067 4.18469 4.19451 4.19498 Alpha virt. eigenvalues -- 4.24651 4.24969 4.26510 4.30156 4.30834 Alpha virt. eigenvalues -- 4.38399 4.42752 4.48048 4.55840 4.55890 Alpha virt. eigenvalues -- 4.64300 4.65546 4.75154 4.76087 4.83739 Alpha virt. eigenvalues -- 4.84022 5.10039 5.10138 5.11144 5.11973 Alpha virt. eigenvalues -- 5.41045 5.41147 6.01860 6.02517 6.06201 Alpha virt. eigenvalues -- 6.06860 6.09600 6.13752 6.14021 6.30936 Alpha virt. eigenvalues -- 6.35869 6.36425 6.37151 6.38153 6.49818 Alpha virt. eigenvalues -- 6.51598 6.83413 6.84209 6.88726 6.88874 Alpha virt. eigenvalues -- 7.06532 7.06558 7.24945 7.25513 7.29935 Alpha virt. eigenvalues -- 7.30303 8.52412 8.59414 9.09116 23.91294 Alpha virt. eigenvalues -- 23.91844 23.97466 23.98680 23.99030 23.99696 Alpha virt. eigenvalues -- 24.02674 24.03999 24.13872 24.13953 24.28924 Alpha virt. eigenvalues -- 24.30043 24.32157 24.33088 26.95896 34.28013 Alpha virt. eigenvalues -- 34.33586 34.76880 50.05817 50.05894 147.79974 Alpha virt. eigenvalues -- 777.63980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.523107 -0.232227 0.384764 -0.068246 0.034209 -0.017834 2 C -0.232227 6.251944 -1.082379 -0.028029 0.223865 -0.500863 3 C 0.384764 -1.082379 9.677590 -0.784596 0.081749 0.315265 4 C -0.068246 -0.028029 -0.784596 9.748622 -1.604527 1.609013 5 C 0.034209 0.223865 0.081749 -1.604527 7.400483 -1.278170 6 C -0.017834 -0.500863 0.315265 1.609013 -1.278170 7.919190 7 C -0.160274 1.169041 -0.910945 -3.054203 2.392841 -2.733637 8 H -0.000825 -0.024130 -0.093834 0.004049 0.014115 -0.059553 9 H 0.000388 -0.002019 0.022502 0.004316 -0.064695 0.469272 10 H 0.000440 -0.003089 0.017161 -0.102097 0.484432 -0.074157 11 H -0.005763 0.005346 -0.065631 0.452865 -0.045700 0.011238 12 O -0.014560 0.369653 0.080383 -0.069905 0.026793 -0.028139 13 H 0.438139 -0.043282 -0.026382 0.007168 0.000537 -0.000090 14 H 0.408063 -0.044301 0.039610 -0.021062 0.001314 -0.002646 15 H 0.402137 -0.046023 0.001831 -0.005111 0.002396 -0.000790 16 C -0.052671 -0.000424 -0.664635 0.401504 -0.794957 0.321010 17 C 0.036911 0.096709 0.402260 0.777610 -0.126645 -0.074068 18 C -0.036170 0.006088 -0.795501 -0.126904 0.167905 -0.042917 19 C -0.044211 0.238282 0.321594 -0.073481 -0.043199 -0.118926 20 C 0.036875 -0.282395 -0.539736 -0.357703 0.121415 0.392072 21 H -0.000053 0.000843 0.001327 -0.003850 0.008023 -0.019106 22 H -0.000101 -0.002122 0.001113 -0.000178 -0.002910 0.008572 23 H -0.006223 0.008716 -0.009308 -0.005449 0.001847 -0.005764 24 H -0.000709 -0.000600 -0.007386 -0.012175 0.003762 0.001028 25 C 0.003315 -0.065233 -0.000765 0.096688 0.006170 0.237979 26 O -0.000059 0.000368 -0.005866 -0.002605 -0.007706 -0.013047 27 C -0.000293 0.003328 -0.052586 0.036848 -0.036167 -0.044200 28 H 0.000204 -0.000178 -0.003030 0.013972 -0.017353 0.005951 29 H 0.000005 -0.000124 0.001463 -0.002544 0.000852 0.000147 30 H 0.000003 -0.000033 -0.000260 0.000267 0.000944 -0.001158 31 Fe -0.099977 -0.222158 -0.980465 -0.268804 -0.686135 -0.001609 7 8 9 10 11 12 1 C -0.160274 -0.000825 0.000388 0.000440 -0.005763 -0.014560 2 C 1.169041 -0.024130 -0.002019 -0.003089 0.005346 0.369653 3 C -0.910945 -0.093834 0.022502 0.017161 -0.065631 0.080383 4 C -3.054203 0.004049 0.004316 -0.102097 0.452865 -0.069905 5 C 2.392841 0.014115 -0.064695 0.484432 -0.045700 0.026793 6 C -2.733637 -0.059553 0.469272 -0.074157 0.011238 -0.028139 7 C 12.728900 0.485010 -0.070751 0.005514 0.006094 -0.037719 8 H 0.485010 0.509783 -0.001142 -0.000004 -0.000033 0.003622 9 H -0.070751 -0.001142 0.529403 -0.000612 0.000026 0.000205 10 H 0.005514 -0.000004 -0.000612 0.524538 -0.000979 0.000032 11 H 0.006094 -0.000033 0.000026 -0.000979 0.545347 -0.000018 12 O -0.037719 0.003622 0.000205 0.000032 -0.000018 8.159787 13 H 0.002333 -0.000008 -0.000000 -0.000000 -0.000014 0.003604 14 H 0.003840 0.000001 0.000000 0.000009 -0.001093 0.003719 15 H 0.013319 0.000014 -0.000001 -0.000010 -0.000278 0.000539 16 C -0.538711 0.001335 0.001128 -0.009295 -0.007400 -0.005858 17 C -0.356353 -0.003863 -0.000177 -0.005438 -0.012168 -0.002638 18 C 0.120391 0.008036 -0.002911 0.001840 0.003763 -0.007634 19 C 0.392463 -0.019111 0.008583 -0.005758 0.001018 -0.013094 20 C -0.811312 0.004701 -0.021248 0.020158 -0.002911 0.006917 21 H 0.004712 0.000064 0.000892 -0.000006 0.000010 -0.000006 22 H -0.021248 0.000893 -0.000044 0.000012 0.000004 -0.000094 23 H 0.020192 -0.000006 0.000012 0.000008 0.000033 0.000451 24 H -0.002916 0.000010 0.000004 0.000034 0.000601 0.000025 25 C -0.282472 0.000843 -0.002125 0.008698 -0.000618 0.000368 26 O 0.006889 -0.000006 -0.000094 0.000453 0.000025 -0.000000 27 C 0.036903 -0.000052 -0.000102 -0.006217 -0.000702 -0.000059 28 H -0.004085 0.000001 -0.000004 0.000425 -0.000029 0.000001 29 H -0.000345 0.000000 -0.000000 0.000005 0.000013 -0.000000 30 H 0.000387 -0.000000 0.000002 0.000041 0.000005 -0.000000 31 Fe -1.929730 0.040230 0.011582 0.026124 0.012092 -0.018518 13 14 15 16 17 18 1 C 0.438139 0.408063 0.402137 -0.052671 0.036911 -0.036170 2 C -0.043282 -0.044301 -0.046023 -0.000424 0.096709 0.006088 3 C -0.026382 0.039610 0.001831 -0.664635 0.402260 -0.795501 4 C 0.007168 -0.021062 -0.005111 0.401504 0.777610 -0.126904 5 C 0.000537 0.001314 0.002396 -0.794957 -0.126645 0.167905 6 C -0.000090 -0.002646 -0.000790 0.321010 -0.074068 -0.042917 7 C 0.002333 0.003840 0.013319 -0.538711 -0.356353 0.120391 8 H -0.000008 0.000001 0.000014 0.001335 -0.003863 0.008036 9 H -0.000000 0.000000 -0.000001 0.001128 -0.000177 -0.002911 10 H -0.000000 0.000009 -0.000010 -0.009295 -0.005438 0.001840 11 H -0.000014 -0.001093 -0.000278 -0.007400 -0.012168 0.003763 12 O 0.003604 0.003719 0.000539 -0.005858 -0.002638 -0.007634 13 H 0.512292 -0.024013 -0.021701 -0.000259 0.000266 0.000946 14 H -0.024013 0.552829 -0.032165 -0.003037 0.014003 -0.017378 15 H -0.021701 -0.032165 0.535471 0.001468 -0.002557 0.000857 16 C -0.000259 -0.003037 0.001468 9.675499 -0.784741 0.082034 17 C 0.000266 0.014003 -0.002557 -0.784741 9.751117 -1.606257 18 C 0.000946 -0.017378 0.000857 0.082034 -1.606257 7.402083 19 C -0.001155 0.005948 0.000149 0.315778 1.611540 -1.280581 20 C 0.000385 -0.004080 -0.000345 -0.912637 -3.057898 2.396156 21 H -0.000000 0.000001 0.000000 -0.093769 0.004106 0.014090 22 H 0.000002 -0.000004 -0.000000 0.022503 0.004280 -0.064660 23 H 0.000041 0.000427 0.000005 0.017107 -0.102202 0.484564 24 H 0.000005 -0.000029 0.000013 -0.065614 0.452915 -0.045812 25 C -0.000033 -0.000181 -0.000124 -1.081452 -0.028732 0.224572 26 O -0.000000 0.000001 -0.000000 0.080186 -0.069986 0.026797 27 C 0.000003 0.000205 0.000005 0.384068 -0.068539 0.034168 28 H -0.000000 -0.000002 -0.000000 0.039494 -0.020956 0.001304 29 H 0.000000 -0.000000 -0.000000 0.001906 -0.005153 0.002381 30 H 0.000000 -0.000000 0.000000 -0.026331 0.007139 0.000542 31 Fe 0.000391 -0.014248 0.004540 -0.978312 -0.269235 -0.686330 19 20 21 22 23 24 1 C -0.044211 0.036875 -0.000053 -0.000101 -0.006223 -0.000709 2 C 0.238282 -0.282395 0.000843 -0.002122 0.008716 -0.000600 3 C 0.321594 -0.539736 0.001327 0.001113 -0.009308 -0.007386 4 C -0.073481 -0.357703 -0.003850 -0.000178 -0.005449 -0.012175 5 C -0.043199 0.121415 0.008023 -0.002910 0.001847 0.003762 6 C -0.118926 0.392072 -0.019106 0.008572 -0.005764 0.001028 7 C 0.392463 -0.811312 0.004712 -0.021248 0.020192 -0.002916 8 H -0.019111 0.004701 0.000064 0.000893 -0.000006 0.000010 9 H 0.008583 -0.021248 0.000892 -0.000044 0.000012 0.000004 10 H -0.005758 0.020158 -0.000006 0.000012 0.000008 0.000034 11 H 0.001018 -0.002911 0.000010 0.000004 0.000033 0.000601 12 O -0.013094 0.006917 -0.000006 -0.000094 0.000451 0.000025 13 H -0.001155 0.000385 -0.000000 0.000002 0.000041 0.000005 14 H 0.005948 -0.004080 0.000001 -0.000004 0.000427 -0.000029 15 H 0.000149 -0.000345 0.000000 -0.000000 0.000005 0.000013 16 C 0.315778 -0.912637 -0.093769 0.022503 0.017107 -0.065614 17 C 1.611540 -3.057898 0.004106 0.004280 -0.102202 0.452915 18 C -1.280581 2.396156 0.014090 -0.064660 0.484564 -0.045812 19 C 7.922811 -2.738745 -0.059491 0.469212 -0.074189 0.011258 20 C -2.738745 12.738985 0.484861 -0.070671 0.005505 0.006017 21 H -0.059491 0.484861 0.509783 -0.001142 -0.000004 -0.000033 22 H 0.469212 -0.070671 -0.001142 0.529406 -0.000612 0.000026 23 H -0.074189 0.005505 -0.000004 -0.000612 0.524530 -0.000978 24 H 0.011258 0.006017 -0.000033 0.000026 -0.000978 0.545350 25 C -0.501784 1.170284 -0.024156 -0.002014 -0.003082 0.005336 26 O -0.028142 -0.037764 0.003625 0.000205 0.000032 -0.000017 27 C -0.017721 -0.160415 -0.000825 0.000389 0.000436 -0.005766 28 H -0.002635 0.003793 0.000001 0.000000 0.000009 -0.001094 29 H -0.000796 0.013331 0.000014 -0.000001 -0.000010 -0.000274 30 H -0.000090 0.002346 -0.000008 -0.000000 -0.000000 -0.000014 31 Fe -0.001631 -1.931313 0.040225 0.011576 0.026173 0.012178 25 26 27 28 29 30 1 C 0.003315 -0.000059 -0.000293 0.000204 0.000005 0.000003 2 C -0.065233 0.000368 0.003328 -0.000178 -0.000124 -0.000033 3 C -0.000765 -0.005866 -0.052586 -0.003030 0.001463 -0.000260 4 C 0.096688 -0.002605 0.036848 0.013972 -0.002544 0.000267 5 C 0.006170 -0.007706 -0.036167 -0.017353 0.000852 0.000944 6 C 0.237979 -0.013047 -0.044200 0.005951 0.000147 -0.001158 7 C -0.282472 0.006889 0.036903 -0.004085 -0.000345 0.000387 8 H 0.000843 -0.000006 -0.000052 0.000001 0.000000 -0.000000 9 H -0.002125 -0.000094 -0.000102 -0.000004 -0.000000 0.000002 10 H 0.008698 0.000453 -0.006217 0.000425 0.000005 0.000041 11 H -0.000618 0.000025 -0.000702 -0.000029 0.000013 0.000005 12 O 0.000368 -0.000000 -0.000059 0.000001 -0.000000 -0.000000 13 H -0.000033 -0.000000 0.000003 -0.000000 0.000000 0.000000 14 H -0.000181 0.000001 0.000205 -0.000002 -0.000000 -0.000000 15 H -0.000124 -0.000000 0.000005 -0.000000 -0.000000 0.000000 16 C -1.081452 0.080186 0.384068 0.039494 0.001906 -0.026331 17 C -0.028732 -0.069986 -0.068539 -0.020956 -0.005153 0.007139 18 C 0.224572 0.026797 0.034168 0.001304 0.002381 0.000542 19 C -0.501784 -0.028142 -0.017721 -0.002635 -0.000796 -0.000090 20 C 1.170284 -0.037764 -0.160415 0.003793 0.013331 0.002346 21 H -0.024156 0.003625 -0.000825 0.000001 0.000014 -0.000008 22 H -0.002014 0.000205 0.000389 0.000000 -0.000001 -0.000000 23 H -0.003082 0.000032 0.000436 0.000009 -0.000010 -0.000000 24 H 0.005336 -0.000017 -0.005766 -0.001094 -0.000274 -0.000014 25 C 6.251678 0.369831 -0.231937 -0.044244 -0.046006 -0.043359 26 O 0.369831 8.159828 -0.014433 0.003735 0.000521 0.003596 27 C -0.231937 -0.014433 5.523079 0.408026 0.402137 0.438185 28 H -0.044244 0.003735 0.408026 0.552909 -0.032160 -0.024029 29 H -0.046006 0.000521 0.402137 -0.032160 0.535418 -0.021701 30 H -0.043359 0.003596 0.438185 -0.024029 -0.021701 0.512306 31 Fe -0.222773 -0.018487 -0.099316 -0.014219 0.004503 0.000396 31 1 C -0.099977 2 C -0.222158 3 C -0.980465 4 C -0.268804 5 C -0.686135 6 C -0.001609 7 C -1.929730 8 H 0.040230 9 H 0.011582 10 H 0.026124 11 H 0.012092 12 O -0.018518 13 H 0.000391 14 H -0.014248 15 H 0.004540 16 C -0.978312 17 C -0.269235 18 C -0.686330 19 C -0.001631 20 C -1.931313 21 H 0.040225 22 H 0.011576 23 H 0.026173 24 H 0.012178 25 C -0.222773 26 O -0.018487 27 C -0.099316 28 H -0.014219 29 H 0.004503 30 H 0.000396 31 Fe 32.693878 Mulliken charges: 1 1 C -0.528365 2 C 0.205428 3 C 0.674690 4 C -0.561450 5 C -0.265486 6 C -0.274063 7 C -0.474127 8 H 0.129860 9 H 0.117609 10 H 0.117737 11 H 0.104855 12 O -0.457857 13 H 0.150826 14 H 0.134268 15 H 0.146360 16 C 0.675080 17 C -0.561252 18 C -0.265463 19 C -0.273894 20 C -0.474626 21 H 0.129868 22 H 0.117608 23 H 0.117738 24 H 0.104853 25 C 0.205329 26 O -0.457882 27 C -0.528450 28 H 0.134194 29 H 0.146417 30 H 0.150825 31 Fe 1.559371 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096911 2 C 0.205428 3 C 0.674690 4 C -0.456595 5 C -0.147749 6 C -0.156454 7 C -0.344267 12 O -0.457857 16 C 0.675080 17 C -0.456399 18 C -0.147726 19 C -0.156286 20 C -0.344757 25 C 0.205329 26 O -0.457882 27 C -0.097015 31 Fe 1.559371 APT charges: 1 1 C -0.103877 2 C 1.001777 3 C -0.255708 4 C 0.084500 5 C 0.037059 6 C 0.004623 7 C 0.092232 8 H 0.068168 9 H 0.048467 10 H 0.044406 11 H 0.046433 12 O -0.747797 13 H 0.017819 14 H 0.009847 15 H 0.018696 16 C -0.255747 17 C 0.084497 18 C 0.037077 19 C 0.004618 20 C 0.092247 21 H 0.068171 22 H 0.048471 23 H 0.044397 24 H 0.046431 25 C 1.001835 26 O -0.747813 27 C -0.103911 28 H 0.009844 29 H 0.018708 30 H 0.017827 31 Fe -0.733298 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.057515 2 C 1.001777 3 C -0.255708 4 C 0.130933 5 C 0.081465 6 C 0.053090 7 C 0.160401 12 O -0.747797 16 C -0.255747 17 C 0.130928 18 C 0.081475 19 C 0.053089 20 C 0.160418 25 C 1.001835 26 O -0.747813 27 C -0.057533 31 Fe -0.733298 Electronic spatial extent (au): = 3734.9694 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.0064 Z= 3.0581 Tot= 3.0581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.5850 YY= -108.0228 ZZ= -97.6649 XY= -4.8078 XZ= -0.0075 YZ= -0.0173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1607 YY= 4.4014 ZZ= 14.7593 XY= -4.8078 XZ= -0.0075 YZ= -0.0173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0485 YYY= 0.0106 ZZZ= -14.5739 XYY= -0.0183 XXY= -0.1018 XXZ= 49.5151 XZZ= 0.0114 YZZ= 0.0224 YYZ= -0.9079 XYZ= 4.5953 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3652.9495 YYYY= -990.2903 ZZZZ= -841.7424 XXXY= -114.2408 XXXZ= -0.1827 YYYX= 60.4895 YYYZ= -0.1547 ZZZX= 0.0211 ZZZY= -0.0123 XXYY= -715.7743 XXZZ= -637.6724 YYZZ= -291.9249 XXYZ= -0.1163 YYXZ= 0.0902 ZZXY= 5.9595 N-N= 1.633957729817D+03 E-N=-7.888850307184D+03 KE= 1.952261841948D+03 Exact polarizability: 215.328 1.560 164.113 0.007 -0.001 161.586 Approx polarizability: 324.548 -0.365 291.748 0.008 0.021 274.506 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8513 -0.0032 0.0023 0.0039 2.3484 3.2391 Low frequencies --- 17.9801 56.4398 58.1371 Diagonal vibrational polarizability: 72.5482567 49.8317427 142.3812007 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 17.6388 56.4380 58.1369 Red. masses -- 5.1206 3.5447 9.3238 Frc consts -- 0.0009 0.0067 0.0186 IR Inten -- 1.5229 0.0353 7.2902 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.06 0.15 -0.16 0.22 -0.00 -0.01 0.04 0.01 2 6 0.05 0.01 0.12 -0.02 -0.00 0.01 -0.09 0.14 0.00 3 6 0.02 0.00 0.01 -0.01 -0.01 0.00 0.03 -0.02 0.01 4 6 0.06 0.04 -0.07 -0.02 0.01 -0.01 0.07 -0.09 0.01 5 6 0.01 0.01 -0.15 -0.02 0.00 -0.01 0.10 -0.13 0.02 6 6 -0.07 -0.04 -0.12 -0.01 -0.02 -0.01 0.09 -0.10 0.02 7 6 -0.07 -0.05 -0.02 -0.00 -0.03 -0.00 0.05 -0.03 0.01 8 1 -0.12 -0.09 0.03 0.00 -0.05 0.00 0.02 0.01 0.01 9 1 -0.12 -0.07 -0.17 -0.01 -0.02 -0.01 0.11 -0.13 0.02 10 1 0.03 0.03 -0.23 -0.02 0.01 -0.02 0.14 -0.18 0.02 11 1 0.13 0.09 -0.07 -0.02 0.03 -0.01 0.07 -0.09 0.01 12 8 -0.01 -0.02 0.19 0.08 -0.15 0.02 -0.24 0.36 -0.01 13 1 0.16 0.07 0.22 -0.17 0.22 0.02 -0.12 0.17 -0.01 14 1 0.18 0.08 0.10 -0.21 0.31 0.14 -0.04 -0.15 -0.08 15 1 0.18 0.07 0.13 -0.22 0.28 -0.18 0.17 0.05 0.12 16 6 -0.02 -0.00 0.01 0.01 0.01 -0.00 0.03 -0.02 -0.01 17 6 -0.06 -0.04 -0.07 0.02 -0.01 -0.01 0.07 -0.09 -0.01 18 6 -0.01 -0.01 -0.15 0.02 -0.00 -0.01 0.11 -0.13 -0.02 19 6 0.07 0.04 -0.12 0.01 0.02 -0.01 0.09 -0.10 -0.02 20 6 0.07 0.05 -0.02 0.00 0.03 -0.00 0.05 -0.03 -0.01 21 1 0.12 0.09 0.03 -0.00 0.05 0.00 0.02 0.01 -0.01 22 1 0.12 0.07 -0.17 0.01 0.03 -0.01 0.11 -0.13 -0.02 23 1 -0.03 -0.03 -0.23 0.02 -0.01 -0.02 0.14 -0.18 -0.02 24 1 -0.13 -0.09 -0.07 0.02 -0.03 -0.01 0.07 -0.09 -0.01 25 6 -0.05 -0.01 0.12 0.02 0.00 0.01 -0.08 0.14 -0.00 26 8 0.01 0.02 0.19 -0.08 0.15 0.02 -0.24 0.36 0.01 27 6 -0.15 -0.06 0.15 0.16 -0.21 -0.00 -0.01 0.04 -0.01 28 1 -0.18 -0.08 0.10 0.21 -0.31 0.14 -0.03 -0.16 0.08 29 1 -0.18 -0.08 0.13 0.21 -0.27 -0.18 0.17 0.05 -0.12 30 1 -0.16 -0.07 0.22 0.16 -0.22 0.02 -0.12 0.16 0.01 31 26 -0.00 0.00 -0.07 0.00 0.00 0.01 0.02 -0.11 -0.00 4 5 6 A A A Frequencies -- 64.5942 86.6897 121.5222 Red. masses -- 3.5476 7.2879 1.0430 Frc consts -- 0.0087 0.0323 0.0091 IR Inten -- 4.5656 0.0001 0.0211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.20 0.02 -0.16 0.04 0.02 0.01 0.01 -0.00 2 6 -0.02 0.02 0.03 -0.17 0.03 0.02 -0.00 -0.00 -0.00 3 6 0.02 -0.02 0.05 -0.08 -0.10 -0.00 -0.00 -0.00 -0.01 4 6 0.03 -0.06 0.06 -0.11 -0.04 -0.02 -0.01 -0.00 0.00 5 6 0.04 -0.05 0.08 -0.15 -0.00 -0.03 -0.00 0.00 0.01 6 6 0.02 0.00 0.07 -0.14 -0.05 -0.03 0.00 0.01 0.00 7 6 0.01 0.02 0.05 -0.09 -0.11 -0.00 0.00 0.00 -0.00 8 1 -0.00 0.05 0.04 -0.08 -0.15 0.01 0.01 0.01 -0.01 9 1 0.01 0.03 0.08 -0.16 -0.03 -0.04 0.00 0.01 0.01 10 1 0.05 -0.07 0.09 -0.18 0.06 -0.04 -0.00 -0.00 0.01 11 1 0.04 -0.10 0.06 -0.11 -0.01 -0.02 -0.01 -0.01 0.00 12 8 0.06 -0.07 0.02 -0.28 0.15 0.03 0.02 -0.04 0.00 13 1 -0.21 0.24 0.02 -0.25 0.15 0.02 -0.34 0.41 -0.02 14 1 -0.24 0.23 0.14 -0.19 -0.10 -0.00 -0.13 -0.54 -0.13 15 1 -0.18 0.26 -0.12 -0.01 0.07 0.05 0.57 0.11 0.16 16 6 0.02 -0.02 -0.05 0.08 0.10 0.00 -0.00 0.00 0.00 17 6 0.03 -0.06 -0.06 0.11 0.04 -0.02 -0.01 0.01 0.00 18 6 0.04 -0.05 -0.08 0.15 0.00 -0.03 -0.01 0.01 0.00 19 6 0.02 0.00 -0.07 0.13 0.05 -0.03 -0.00 -0.00 0.00 20 6 0.01 0.02 -0.05 0.09 0.11 -0.00 -0.00 -0.00 0.00 21 1 -0.00 0.05 -0.04 0.08 0.15 0.01 0.00 -0.01 0.00 22 1 0.01 0.03 -0.08 0.16 0.03 -0.04 -0.00 -0.00 0.00 23 1 0.05 -0.07 -0.09 0.18 -0.06 -0.04 -0.01 0.01 0.00 24 1 0.04 -0.10 -0.06 0.11 0.01 -0.02 -0.01 0.01 0.00 25 6 -0.02 0.02 -0.03 0.17 -0.03 0.02 -0.00 0.00 -0.00 26 8 0.06 -0.07 -0.02 0.28 -0.16 0.02 -0.01 0.01 -0.00 27 6 -0.17 0.20 -0.01 0.16 -0.04 0.02 -0.00 -0.00 -0.00 28 1 -0.24 0.23 -0.14 0.19 0.10 -0.00 0.02 0.08 -0.02 29 1 -0.18 0.26 0.13 0.01 -0.07 0.05 -0.09 -0.02 0.02 30 1 -0.21 0.24 -0.01 0.25 -0.15 0.02 0.05 -0.07 -0.00 31 26 0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 8 9 A A A Frequencies -- 121.8228 167.5858 192.0819 Red. masses -- 1.0414 4.4329 3.6726 Frc consts -- 0.0091 0.0734 0.0798 IR Inten -- 0.0321 0.5746 10.2310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.01 -0.02 0.15 0.10 0.01 2 6 -0.00 -0.00 -0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.04 3 6 -0.00 0.00 -0.00 -0.01 0.04 -0.03 -0.04 -0.01 -0.11 4 6 -0.01 0.01 -0.00 -0.09 0.16 -0.05 -0.10 -0.05 -0.02 5 6 -0.01 0.01 -0.00 -0.03 0.05 -0.06 -0.03 -0.02 0.10 6 6 -0.00 0.00 -0.00 0.09 -0.13 -0.05 0.08 0.04 0.06 7 6 -0.00 -0.00 -0.00 0.09 -0.14 -0.04 0.07 0.04 -0.07 8 1 0.00 -0.01 -0.00 0.17 -0.27 -0.02 0.15 0.08 -0.14 9 1 -0.00 0.00 -0.00 0.16 -0.26 -0.05 0.15 0.07 0.12 10 1 -0.01 0.01 -0.00 -0.06 0.11 -0.07 -0.06 -0.04 0.20 11 1 -0.01 0.01 -0.00 -0.18 0.32 -0.05 -0.19 -0.10 -0.02 12 8 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.09 -0.07 0.07 13 1 -0.05 0.07 -0.00 0.04 0.01 -0.01 0.20 0.07 0.16 14 1 -0.02 -0.09 -0.02 0.06 -0.06 -0.07 0.22 0.20 -0.05 15 1 0.09 0.02 0.03 0.10 -0.02 0.03 0.13 0.12 -0.05 16 6 -0.00 -0.00 0.01 0.01 -0.04 -0.03 -0.04 -0.01 0.11 17 6 -0.01 -0.00 0.00 0.09 -0.16 -0.05 -0.10 -0.05 0.01 18 6 -0.00 0.00 -0.01 0.03 -0.05 -0.06 -0.03 -0.02 -0.10 19 6 0.00 0.01 -0.00 -0.09 0.13 -0.05 0.08 0.04 -0.06 20 6 0.00 0.00 0.00 -0.09 0.14 -0.04 0.07 0.04 0.07 21 1 0.01 0.01 0.01 -0.17 0.27 -0.02 0.15 0.08 0.14 22 1 0.00 0.01 -0.01 -0.16 0.26 -0.05 0.15 0.07 -0.12 23 1 -0.01 0.00 -0.01 0.06 -0.11 -0.07 -0.06 -0.04 -0.20 24 1 -0.01 -0.01 0.00 0.19 -0.32 -0.05 -0.19 -0.10 0.02 25 6 -0.00 -0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 0.04 26 8 0.02 -0.03 -0.00 -0.01 -0.00 -0.02 -0.09 -0.07 -0.07 27 6 0.01 0.01 0.00 -0.05 0.01 -0.02 0.15 0.10 -0.01 28 1 -0.12 -0.54 0.13 -0.06 0.06 -0.07 0.22 0.20 0.05 29 1 0.57 0.11 -0.16 -0.10 0.02 0.03 0.13 0.12 0.05 30 1 -0.34 0.41 0.02 -0.04 -0.01 -0.01 0.20 0.07 -0.16 31 26 -0.00 0.00 0.00 0.00 -0.00 0.14 -0.02 -0.01 0.00 10 11 12 A A A Frequencies -- 194.7720 213.2619 289.0105 Red. masses -- 3.7029 6.4737 5.5059 Frc consts -- 0.0828 0.1735 0.2710 IR Inten -- 0.9816 1.9383 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.10 -0.01 -0.06 0.01 0.02 0.04 0.02 -0.01 2 6 0.01 0.01 0.04 -0.01 -0.08 0.02 -0.00 0.06 -0.01 3 6 0.03 0.03 0.11 0.08 -0.19 -0.00 -0.06 0.12 0.01 4 6 0.10 0.05 0.02 -0.03 -0.04 0.00 -0.10 0.16 -0.00 5 6 0.05 0.01 -0.10 -0.15 0.13 0.01 -0.15 0.20 -0.00 6 6 -0.07 -0.05 -0.06 -0.08 0.06 0.01 -0.14 0.18 0.01 7 6 -0.07 -0.03 0.08 0.07 -0.15 0.00 -0.09 0.13 0.01 8 1 -0.15 -0.08 0.14 0.14 -0.23 -0.00 -0.10 0.14 0.02 9 1 -0.13 -0.10 -0.12 -0.14 0.17 0.02 -0.18 0.24 0.01 10 1 0.08 0.01 -0.20 -0.27 0.31 0.02 -0.19 0.27 -0.01 11 1 0.19 0.10 0.02 -0.06 -0.02 0.00 -0.12 0.20 -0.00 12 8 0.10 0.06 -0.07 -0.13 0.04 0.03 0.06 0.01 -0.03 13 1 -0.19 -0.08 -0.16 -0.09 0.04 0.02 0.05 0.00 0.00 14 1 -0.22 -0.20 0.05 -0.10 0.03 0.09 0.07 0.01 -0.06 15 1 -0.14 -0.13 0.06 -0.07 0.04 -0.07 0.05 -0.00 0.04 16 6 -0.03 -0.03 0.11 0.08 -0.19 -0.00 0.06 -0.12 0.01 17 6 -0.10 -0.06 0.02 -0.03 -0.04 -0.00 0.10 -0.16 -0.00 18 6 -0.05 -0.01 -0.10 -0.15 0.13 -0.01 0.15 -0.20 -0.00 19 6 0.07 0.05 -0.06 -0.08 0.06 -0.01 0.14 -0.18 0.01 20 6 0.07 0.03 0.08 0.07 -0.15 -0.00 0.09 -0.13 0.01 21 1 0.15 0.07 0.15 0.14 -0.23 0.00 0.10 -0.14 0.02 22 1 0.13 0.10 -0.12 -0.14 0.17 -0.02 0.18 -0.24 0.01 23 1 -0.08 -0.01 -0.20 -0.27 0.31 -0.02 0.19 -0.27 -0.01 24 1 -0.19 -0.10 0.02 -0.06 -0.02 -0.00 0.12 -0.20 -0.00 25 6 -0.01 -0.01 0.04 -0.01 -0.08 -0.02 0.00 -0.06 -0.01 26 8 -0.10 -0.07 -0.07 -0.13 0.04 -0.03 -0.06 -0.01 -0.03 27 6 0.15 0.10 -0.01 -0.06 0.01 -0.02 -0.04 -0.02 -0.01 28 1 0.22 0.20 0.05 -0.10 0.03 -0.09 -0.07 -0.01 -0.06 29 1 0.14 0.13 0.06 -0.07 0.04 0.07 -0.05 -0.00 0.04 30 1 0.19 0.08 -0.17 -0.09 0.04 -0.02 -0.06 -0.00 0.00 31 26 -0.00 -0.00 0.01 0.17 0.07 -0.00 0.00 -0.00 0.01 13 14 15 A A A Frequencies -- 327.0702 336.5464 376.4156 Red. masses -- 3.7051 4.9977 6.0297 Frc consts -- 0.2335 0.3335 0.5034 IR Inten -- 1.6448 0.1167 0.4407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.09 0.06 -0.11 -0.10 0.04 -0.10 -0.07 -0.01 2 6 -0.04 0.03 0.06 -0.11 0.06 0.03 -0.07 -0.04 -0.01 3 6 -0.04 0.07 0.00 -0.14 0.17 -0.04 -0.02 0.02 -0.08 4 6 -0.09 0.13 0.00 -0.07 0.08 -0.04 0.11 -0.09 -0.08 5 6 0.02 0.02 0.05 0.08 -0.08 -0.00 0.15 -0.07 -0.08 6 6 0.15 -0.09 0.04 0.09 -0.04 -0.02 0.02 0.08 -0.08 7 6 0.10 -0.05 0.00 -0.04 0.13 -0.03 -0.04 0.16 -0.07 8 1 0.18 -0.10 -0.02 -0.04 0.18 -0.06 -0.05 0.23 -0.10 9 1 0.24 -0.17 0.06 0.14 -0.12 -0.01 -0.01 0.09 -0.10 10 1 0.00 0.01 0.11 0.13 -0.17 0.04 0.19 -0.15 -0.08 11 1 -0.17 0.19 0.00 -0.11 0.09 -0.04 0.17 -0.16 -0.08 12 8 -0.01 -0.03 0.08 -0.06 -0.11 0.10 -0.15 -0.12 0.11 13 1 -0.11 -0.13 -0.11 -0.07 -0.17 -0.11 -0.12 -0.08 -0.12 14 1 -0.15 -0.16 0.08 -0.11 -0.17 -0.01 -0.15 -0.12 0.03 15 1 -0.17 -0.16 0.16 -0.16 -0.19 0.20 -0.13 -0.10 0.03 16 6 -0.04 0.07 -0.00 0.14 -0.17 -0.04 -0.02 0.02 0.08 17 6 -0.09 0.13 -0.00 0.07 -0.08 -0.04 0.11 -0.09 0.08 18 6 0.02 0.02 -0.05 -0.08 0.08 -0.00 0.15 -0.07 0.08 19 6 0.15 -0.09 -0.04 -0.09 0.04 -0.02 0.02 0.08 0.08 20 6 0.10 -0.05 -0.00 0.04 -0.13 -0.03 -0.04 0.16 0.07 21 1 0.18 -0.10 0.02 0.04 -0.18 -0.06 -0.04 0.23 0.10 22 1 0.24 -0.17 -0.06 -0.14 0.12 -0.01 -0.01 0.09 0.10 23 1 0.00 0.01 -0.11 -0.13 0.17 0.04 0.19 -0.14 0.08 24 1 -0.17 0.19 -0.00 0.11 -0.09 -0.04 0.17 -0.16 0.08 25 6 -0.04 0.03 -0.06 0.11 -0.06 0.03 -0.07 -0.04 0.01 26 8 -0.01 -0.03 -0.08 0.06 0.11 0.10 -0.15 -0.12 -0.11 27 6 -0.11 -0.09 -0.06 0.11 0.10 0.04 -0.10 -0.07 0.01 28 1 -0.15 -0.16 -0.08 0.11 0.17 -0.01 -0.15 -0.12 -0.03 29 1 -0.17 -0.16 -0.16 0.16 0.19 0.20 -0.13 -0.10 -0.03 30 1 -0.11 -0.13 0.11 0.08 0.17 -0.11 -0.12 -0.08 0.12 31 26 0.01 0.02 0.00 0.00 0.00 -0.03 0.06 0.08 0.00 16 17 18 A A A Frequencies -- 381.5849 450.2643 453.9128 Red. masses -- 4.0057 6.2921 8.1117 Frc consts -- 0.3436 0.7516 0.9847 IR Inten -- 0.3300 10.2736 20.7440 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 -0.05 0.05 0.04 -0.03 -0.04 -0.03 -0.09 2 6 -0.06 0.02 -0.07 -0.04 -0.08 -0.04 -0.02 -0.10 -0.07 3 6 -0.09 0.06 0.03 -0.01 -0.04 0.08 0.08 -0.05 -0.03 4 6 0.00 -0.05 0.03 0.04 -0.03 0.07 0.20 -0.01 -0.05 5 6 0.04 -0.13 -0.02 0.07 -0.09 0.02 0.11 0.10 -0.12 6 6 -0.08 -0.09 -0.01 0.05 -0.16 0.01 -0.02 0.17 -0.08 7 6 -0.16 0.05 0.05 -0.01 -0.11 0.08 0.02 0.13 -0.02 8 1 -0.23 0.05 0.09 0.02 -0.24 0.12 0.05 0.13 -0.04 9 1 -0.10 -0.14 -0.05 0.09 -0.29 -0.01 -0.08 0.15 -0.12 10 1 0.09 -0.19 -0.08 0.13 -0.17 -0.01 0.11 0.13 -0.18 11 1 0.03 -0.04 0.03 0.11 -0.07 0.07 0.26 0.06 -0.05 12 8 -0.00 -0.03 -0.09 -0.05 -0.02 -0.07 -0.20 -0.12 0.08 13 1 0.16 0.06 0.18 0.06 0.08 0.20 -0.08 0.03 -0.10 14 1 0.23 0.14 -0.21 0.12 0.12 -0.09 -0.08 -0.02 -0.02 15 1 0.18 0.10 -0.07 0.14 0.12 -0.15 -0.01 0.02 -0.18 16 6 0.09 -0.06 0.03 -0.01 -0.04 -0.08 -0.08 0.05 -0.03 17 6 -0.00 0.05 0.03 0.04 -0.03 -0.07 -0.20 0.01 -0.05 18 6 -0.04 0.13 -0.02 0.07 -0.09 -0.02 -0.11 -0.10 -0.12 19 6 0.08 0.09 -0.01 0.05 -0.16 -0.01 0.02 -0.17 -0.08 20 6 0.16 -0.05 0.05 -0.01 -0.11 -0.08 -0.02 -0.13 -0.02 21 1 0.23 -0.05 0.09 0.02 -0.24 -0.12 -0.05 -0.13 -0.04 22 1 0.10 0.14 -0.05 0.09 -0.29 0.01 0.08 -0.14 -0.12 23 1 -0.09 0.19 -0.08 0.13 -0.17 0.01 -0.11 -0.13 -0.18 24 1 -0.04 0.04 0.03 0.11 -0.07 -0.07 -0.26 -0.06 -0.05 25 6 0.06 -0.01 -0.07 -0.04 -0.08 0.04 0.02 0.10 -0.07 26 8 0.00 0.04 -0.09 -0.05 -0.02 0.07 0.20 0.12 0.08 27 6 -0.11 -0.07 -0.05 0.05 0.04 0.03 0.04 0.03 -0.09 28 1 -0.23 -0.14 -0.21 0.12 0.12 0.09 0.08 0.02 -0.02 29 1 -0.18 -0.10 -0.07 0.14 0.12 0.15 0.01 -0.02 -0.18 30 1 -0.16 -0.06 0.18 0.06 0.08 -0.20 0.08 -0.03 -0.10 31 26 -0.00 -0.00 0.08 -0.06 0.23 0.00 -0.00 -0.00 0.18 19 20 21 A A A Frequencies -- 456.7248 516.7787 522.8531 Red. masses -- 6.4413 6.2649 5.6957 Frc consts -- 0.7917 0.9858 0.9174 IR Inten -- 22.7166 33.8128 10.5983 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.03 -0.02 -0.00 0.11 -0.03 -0.02 0.06 2 6 -0.15 0.06 -0.05 0.06 0.08 0.08 0.11 0.06 0.06 3 6 -0.12 0.12 0.06 -0.07 0.01 -0.11 -0.01 -0.01 -0.14 4 6 -0.07 0.08 0.04 -0.13 -0.15 -0.05 -0.06 -0.15 -0.08 5 6 0.00 -0.05 0.01 -0.04 -0.19 0.03 -0.02 -0.13 -0.02 6 6 -0.04 -0.09 0.02 -0.06 -0.04 -0.03 -0.08 0.06 -0.05 7 6 -0.12 0.04 0.10 -0.08 -0.01 -0.12 -0.05 0.05 -0.16 8 1 -0.20 0.04 0.15 -0.04 -0.02 -0.13 0.02 0.05 -0.20 9 1 -0.11 -0.10 -0.02 -0.04 0.03 0.02 -0.03 0.09 -0.01 10 1 -0.03 0.00 -0.01 -0.06 -0.20 0.09 -0.03 -0.14 0.01 11 1 -0.09 0.17 0.04 -0.26 -0.26 -0.05 -0.21 -0.19 -0.09 12 8 -0.03 -0.08 -0.07 0.17 0.11 -0.01 0.12 0.09 0.05 13 1 0.15 -0.04 0.18 -0.01 -0.05 -0.06 -0.06 -0.03 -0.21 14 1 0.23 0.08 -0.28 -0.06 -0.06 0.15 -0.16 -0.10 0.21 15 1 0.12 0.01 0.07 -0.09 -0.07 0.20 -0.14 -0.07 0.12 16 6 -0.12 0.12 -0.06 -0.07 0.01 0.11 0.01 0.01 -0.14 17 6 -0.07 0.08 -0.04 -0.13 -0.15 0.05 0.06 0.15 -0.08 18 6 0.00 -0.05 -0.01 -0.04 -0.19 -0.03 0.02 0.13 -0.02 19 6 -0.04 -0.09 -0.02 -0.06 -0.04 0.03 0.08 -0.06 -0.05 20 6 -0.13 0.05 -0.10 -0.08 -0.01 0.12 0.05 -0.05 -0.16 21 1 -0.20 0.04 -0.15 -0.04 -0.02 0.14 -0.02 -0.05 -0.20 22 1 -0.11 -0.10 0.02 -0.04 0.03 -0.02 0.03 -0.09 -0.01 23 1 -0.03 0.00 0.01 -0.06 -0.20 -0.09 0.03 0.14 0.01 24 1 -0.09 0.17 -0.04 -0.25 -0.26 0.05 0.21 0.19 -0.09 25 6 -0.15 0.06 0.05 0.06 0.09 -0.08 -0.11 -0.06 0.06 26 8 -0.03 -0.08 0.06 0.17 0.11 0.01 -0.12 -0.09 0.05 27 6 0.06 0.03 0.03 -0.02 -0.00 -0.11 0.03 0.01 0.06 28 1 0.23 0.08 0.28 -0.06 -0.06 -0.15 0.16 0.10 0.21 29 1 0.12 0.01 -0.07 -0.09 -0.07 -0.20 0.14 0.07 0.12 30 1 0.15 -0.04 -0.18 -0.01 -0.05 0.06 0.06 0.03 -0.21 31 26 0.21 -0.04 -0.00 0.07 0.09 0.00 0.00 -0.00 0.13 22 23 24 A A A Frequencies -- 550.9362 552.1199 605.8515 Red. masses -- 3.2702 3.2261 4.0259 Frc consts -- 0.5848 0.5794 0.8707 IR Inten -- 0.5784 0.3226 0.9598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.02 2 6 -0.13 0.17 -0.01 0.13 -0.17 0.01 -0.02 -0.04 0.00 3 6 -0.03 0.05 -0.00 0.03 -0.04 0.00 0.01 -0.02 0.02 4 6 0.09 -0.11 0.00 -0.08 0.10 -0.00 -0.09 0.14 -0.01 5 6 -0.02 0.05 -0.01 0.01 -0.03 0.01 0.15 -0.16 -0.00 6 6 -0.02 0.06 0.00 0.04 -0.07 -0.00 -0.11 0.17 0.00 7 6 0.09 -0.11 -0.00 -0.09 0.11 0.00 0.08 -0.09 0.01 8 1 0.13 -0.17 -0.00 -0.14 0.17 0.00 0.14 -0.14 0.00 9 1 -0.03 0.08 0.01 0.06 -0.12 -0.01 -0.21 0.28 -0.02 10 1 -0.03 0.07 -0.02 0.01 -0.03 0.03 0.22 -0.28 -0.00 11 1 0.15 -0.18 0.00 -0.12 0.14 -0.00 -0.13 0.22 -0.01 12 8 0.04 -0.06 -0.00 -0.03 0.06 0.00 -0.01 0.00 -0.03 13 1 0.13 -0.16 -0.00 -0.14 0.16 0.01 -0.01 0.02 0.11 14 1 0.16 -0.05 -0.29 -0.16 0.05 0.29 0.02 0.03 0.01 15 1 -0.02 -0.15 0.34 0.02 0.15 -0.34 0.03 0.03 -0.04 16 6 -0.03 0.05 0.00 -0.03 0.05 0.00 -0.01 0.02 0.02 17 6 0.09 -0.11 -0.00 0.08 -0.10 -0.00 0.09 -0.14 -0.01 18 6 -0.02 0.05 0.01 -0.01 0.03 0.01 -0.14 0.16 -0.00 19 6 -0.02 0.05 -0.00 -0.04 0.07 -0.00 0.11 -0.17 0.00 20 6 0.08 -0.11 0.00 0.09 -0.12 0.00 -0.08 0.09 0.01 21 1 0.13 -0.17 0.00 0.14 -0.18 0.00 -0.14 0.14 0.00 22 1 -0.03 0.08 -0.01 -0.06 0.12 -0.01 0.20 -0.27 -0.02 23 1 -0.03 0.07 0.02 -0.01 0.03 0.03 -0.22 0.28 -0.00 24 1 0.15 -0.18 -0.00 0.12 -0.15 -0.00 0.13 -0.22 -0.01 25 6 -0.13 0.17 0.01 -0.13 0.17 0.01 0.01 0.04 0.00 26 8 0.04 -0.06 0.00 0.03 -0.06 0.00 0.01 -0.00 -0.03 27 6 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.02 28 1 0.16 -0.05 0.28 0.16 -0.05 0.29 -0.02 -0.03 0.01 29 1 -0.02 -0.14 -0.34 -0.02 -0.15 -0.34 -0.03 -0.03 -0.04 30 1 0.13 -0.16 0.00 0.14 -0.16 0.01 0.01 -0.02 0.10 31 26 -0.02 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 25 26 27 A A A Frequencies -- 607.0428 624.6135 626.2789 Red. masses -- 4.0488 3.7780 3.8342 Frc consts -- 0.8791 0.8684 0.8861 IR Inten -- 0.0255 24.3164 6.4049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.04 0.01 -0.22 -0.04 -0.01 0.22 2 6 -0.03 -0.01 -0.00 0.12 0.08 -0.04 -0.12 -0.08 0.04 3 6 0.01 -0.02 0.02 0.02 0.06 0.00 -0.02 -0.06 -0.01 4 6 -0.08 0.13 -0.00 -0.01 -0.00 0.06 0.01 -0.02 -0.06 5 6 0.14 -0.16 -0.00 -0.02 -0.05 0.03 0.02 0.04 -0.03 6 6 -0.12 0.18 0.00 -0.07 -0.03 0.02 0.07 0.03 -0.03 7 6 0.09 -0.10 0.01 -0.02 -0.06 0.02 0.02 0.07 -0.02 8 1 0.14 -0.14 -0.00 -0.07 -0.13 0.07 0.08 0.12 -0.08 9 1 -0.20 0.27 -0.01 -0.08 -0.00 0.02 0.09 -0.01 -0.03 10 1 0.23 -0.27 -0.01 -0.01 -0.04 -0.02 -0.01 0.06 0.02 11 1 -0.13 0.22 -0.00 -0.06 -0.01 0.06 0.04 0.01 -0.06 12 8 -0.01 -0.01 -0.02 -0.02 -0.01 0.15 0.03 0.01 -0.15 13 1 0.01 -0.00 0.08 0.00 -0.00 -0.54 -0.00 0.00 0.54 14 1 0.03 0.02 -0.03 -0.09 -0.08 -0.07 0.09 0.07 0.08 15 1 0.02 0.01 0.01 -0.08 -0.05 -0.14 0.07 0.05 0.15 16 6 0.01 -0.02 -0.02 0.02 0.06 -0.00 0.02 0.06 -0.01 17 6 -0.08 0.13 0.00 -0.01 -0.00 -0.06 -0.01 0.02 -0.06 18 6 0.14 -0.16 0.00 -0.02 -0.05 -0.03 -0.02 -0.04 -0.03 19 6 -0.12 0.18 -0.00 -0.07 -0.03 -0.02 -0.07 -0.03 -0.03 20 6 0.09 -0.11 -0.01 -0.02 -0.06 -0.02 -0.02 -0.07 -0.02 21 1 0.15 -0.15 0.00 -0.07 -0.13 -0.07 -0.08 -0.12 -0.08 22 1 -0.21 0.28 0.01 -0.08 -0.00 -0.02 -0.09 0.01 -0.03 23 1 0.23 -0.28 0.01 -0.01 -0.04 0.02 0.01 -0.06 0.02 24 1 -0.13 0.22 0.00 -0.06 -0.02 -0.06 -0.04 -0.01 -0.06 25 6 -0.03 -0.02 0.00 0.12 0.09 0.04 0.12 0.08 0.04 26 8 -0.01 -0.01 0.02 -0.02 -0.01 -0.15 -0.03 -0.01 -0.15 27 6 -0.00 -0.00 -0.01 0.04 0.01 0.22 0.04 0.01 0.22 28 1 0.03 0.02 0.03 -0.09 -0.08 0.07 -0.09 -0.07 0.07 29 1 0.02 0.01 -0.01 -0.08 -0.05 0.14 -0.07 -0.05 0.15 30 1 0.01 -0.00 -0.08 0.00 -0.01 0.54 0.00 -0.00 0.53 31 26 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.02 28 29 30 A A A Frequencies -- 675.5219 677.3623 828.2564 Red. masses -- 3.6813 3.7651 1.2223 Frc consts -- 0.9898 1.0178 0.4940 IR Inten -- 0.2352 4.4899 4.0238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.02 0.01 -0.03 0.03 0.00 -0.00 0.01 2 6 -0.06 0.12 -0.00 0.06 -0.12 0.01 0.00 0.00 -0.00 3 6 0.16 -0.23 0.00 -0.17 0.23 -0.00 0.00 0.00 -0.00 4 6 -0.05 0.08 -0.00 0.04 -0.07 -0.01 0.05 -0.06 0.02 5 6 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.03 -0.00 6 6 0.01 -0.04 -0.00 -0.02 0.05 0.01 -0.02 0.03 0.00 7 6 -0.05 0.08 -0.01 0.05 -0.08 0.01 -0.02 0.03 0.00 8 1 -0.15 0.23 -0.02 0.15 -0.21 0.01 0.16 -0.21 0.00 9 1 0.00 -0.04 -0.01 -0.01 0.05 0.01 0.12 -0.16 0.01 10 1 0.01 -0.03 0.02 -0.00 0.03 -0.02 -0.12 0.18 -0.01 11 1 -0.11 0.18 -0.00 0.11 -0.17 -0.01 -0.32 0.48 0.01 12 8 0.03 -0.03 0.02 -0.03 0.03 -0.02 -0.00 -0.00 -0.00 13 1 0.11 -0.14 -0.08 -0.12 0.14 0.09 -0.01 0.01 0.00 14 1 0.12 -0.05 -0.29 -0.13 0.06 0.30 -0.00 -0.00 0.01 15 1 -0.04 -0.13 0.31 0.04 0.14 -0.32 -0.00 0.00 0.00 16 6 -0.16 0.23 0.00 -0.17 0.23 0.00 0.00 0.00 0.00 17 6 0.05 -0.08 -0.00 0.04 -0.07 0.01 0.05 -0.06 -0.02 18 6 -0.01 0.03 0.01 -0.01 0.03 0.01 0.01 -0.03 0.00 19 6 -0.01 0.04 -0.00 -0.02 0.05 -0.01 -0.02 0.03 -0.00 20 6 0.05 -0.08 -0.01 0.05 -0.08 -0.01 -0.02 0.03 0.00 21 1 0.15 -0.23 -0.02 0.15 -0.21 -0.01 0.16 -0.21 -0.00 22 1 -0.00 0.04 -0.01 -0.01 0.05 -0.01 0.12 -0.16 -0.01 23 1 -0.01 0.03 0.02 -0.00 0.03 0.02 -0.12 0.18 0.01 24 1 0.11 -0.18 -0.00 0.11 -0.17 0.01 -0.32 0.48 -0.01 25 6 0.06 -0.12 -0.01 0.06 -0.12 -0.01 0.00 0.00 0.00 26 8 -0.03 0.03 0.02 -0.03 0.03 0.02 -0.00 -0.00 0.00 27 6 0.02 -0.03 -0.02 0.01 -0.03 -0.03 0.00 -0.00 -0.01 28 1 -0.12 0.06 -0.29 -0.13 0.06 -0.29 -0.00 -0.00 -0.01 29 1 0.04 0.13 0.32 0.04 0.13 0.32 -0.00 0.00 -0.00 30 1 -0.11 0.14 -0.08 -0.12 0.14 -0.09 -0.01 0.01 -0.00 31 26 0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 841.3811 849.0886 857.3586 Red. masses -- 1.1803 1.1939 5.2176 Frc consts -- 0.4923 0.5072 2.2597 IR Inten -- 0.2444 60.3974 0.0754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 3 6 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.12 4 6 -0.03 0.04 0.00 0.01 -0.02 -0.00 0.08 0.07 -0.10 5 6 -0.03 0.05 0.00 0.02 -0.04 -0.00 0.19 0.11 0.11 6 6 -0.02 0.02 0.00 0.04 -0.05 -0.00 -0.11 -0.09 0.21 7 6 0.00 -0.01 -0.01 0.03 -0.03 0.00 -0.11 -0.11 -0.08 8 1 -0.02 0.03 -0.02 -0.17 0.25 -0.01 -0.05 0.14 -0.23 9 1 0.15 -0.23 0.02 -0.27 0.41 -0.02 -0.21 -0.09 0.16 10 1 0.28 -0.40 -0.02 -0.20 0.29 0.00 0.13 0.31 -0.06 11 1 0.24 -0.35 0.00 -0.09 0.16 -0.00 -0.07 -0.15 -0.11 12 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 13 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 0.01 14 1 -0.00 -0.00 0.01 -0.01 0.00 0.02 -0.02 -0.01 0.04 15 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.01 0.03 16 6 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.12 17 6 0.03 -0.04 0.00 0.01 -0.01 0.00 -0.08 -0.07 -0.10 18 6 0.03 -0.05 0.00 0.02 -0.04 0.00 -0.19 -0.11 0.11 19 6 0.02 -0.02 0.00 0.04 -0.05 0.00 0.11 0.09 0.21 20 6 -0.00 0.01 -0.01 0.03 -0.03 -0.00 0.11 0.11 -0.08 21 1 0.02 -0.03 -0.02 -0.17 0.25 0.01 0.05 -0.14 -0.23 22 1 -0.16 0.23 0.02 -0.27 0.41 0.02 0.21 0.09 0.16 23 1 -0.28 0.40 -0.01 -0.20 0.29 0.00 -0.13 -0.30 -0.06 24 1 -0.24 0.35 0.01 -0.09 0.16 0.00 0.07 0.15 -0.11 25 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 26 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 27 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 28 1 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 0.04 29 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.01 0.03 30 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 0.01 31 26 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 34 35 36 A A A Frequencies -- 862.3146 863.6727 892.7028 Red. masses -- 5.1940 1.2219 1.3435 Frc consts -- 2.2755 0.5370 0.6308 IR Inten -- 0.2460 4.3258 2.7553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 2 6 0.00 0.00 0.01 -0.00 0.00 0.00 0.01 0.00 -0.02 3 6 -0.04 -0.04 -0.10 0.01 -0.01 -0.00 0.01 0.03 -0.01 4 6 0.06 0.05 -0.16 0.04 -0.04 0.01 0.04 -0.03 0.05 5 6 0.20 0.12 0.10 0.00 0.01 0.01 -0.04 0.02 -0.00 6 6 -0.10 -0.07 0.21 -0.04 0.05 0.02 -0.01 -0.00 0.00 7 6 -0.12 -0.08 -0.03 -0.03 0.03 -0.00 0.03 -0.06 -0.04 8 1 0.06 0.02 -0.18 0.19 -0.28 0.00 -0.31 0.40 -0.05 9 1 -0.17 -0.21 0.12 0.27 -0.40 0.04 0.04 0.03 0.05 10 1 0.10 0.34 0.00 0.06 -0.06 0.00 0.15 -0.23 -0.08 11 1 -0.12 -0.13 -0.16 -0.21 0.30 0.01 -0.19 0.33 0.05 12 8 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 13 1 0.00 -0.00 -0.03 -0.00 0.00 0.01 -0.02 0.01 0.01 14 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.03 -0.01 0.07 15 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.01 16 6 -0.04 -0.04 0.10 -0.01 0.01 -0.00 -0.01 -0.03 -0.01 17 6 0.06 0.05 0.16 -0.04 0.04 0.01 -0.04 0.03 0.05 18 6 0.20 0.12 -0.09 -0.01 -0.01 0.01 0.04 -0.02 -0.00 19 6 -0.10 -0.07 -0.21 0.04 -0.05 0.02 0.01 0.00 0.00 20 6 -0.12 -0.08 0.03 0.03 -0.03 -0.00 -0.03 0.06 -0.04 21 1 0.06 0.02 0.18 -0.19 0.28 0.00 0.30 -0.39 -0.05 22 1 -0.18 -0.20 -0.12 -0.27 0.40 0.04 -0.04 -0.03 0.05 23 1 0.10 0.34 0.00 -0.06 0.06 0.00 -0.15 0.22 -0.07 24 1 -0.12 -0.14 0.16 0.21 -0.30 0.00 0.19 -0.32 0.05 25 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.02 26 8 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 28 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.02 0.01 0.07 29 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 30 1 0.00 -0.00 0.03 0.00 -0.00 0.01 0.02 -0.01 0.01 31 26 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 894.4107 907.1991 908.2647 Red. masses -- 1.7434 2.1752 3.1314 Frc consts -- 0.8217 1.0547 1.5220 IR Inten -- 3.6811 33.9956 9.3551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.00 0.01 0.07 -0.00 0.01 0.09 2 6 -0.01 -0.00 0.04 0.02 0.01 -0.06 0.02 0.01 -0.08 3 6 -0.03 -0.03 0.03 0.05 0.03 -0.02 0.08 0.05 -0.03 4 6 -0.06 0.00 -0.07 0.02 0.08 0.11 0.04 0.07 0.17 5 6 0.04 -0.05 -0.02 0.01 -0.06 0.03 -0.04 -0.06 0.03 6 6 0.04 0.02 -0.02 -0.04 -0.03 -0.00 -0.03 -0.05 -0.02 7 6 -0.00 0.06 0.08 -0.03 0.03 -0.10 -0.04 0.03 -0.13 8 1 0.26 -0.29 0.09 0.17 -0.27 -0.09 0.16 -0.34 -0.09 9 1 -0.06 0.02 -0.09 0.04 0.07 0.09 0.04 0.19 0.12 10 1 -0.27 0.31 0.13 -0.18 0.33 -0.16 -0.06 0.11 -0.21 11 1 0.16 -0.24 -0.07 0.25 -0.22 0.12 0.19 -0.08 0.18 12 8 0.02 0.02 0.02 -0.03 -0.02 -0.03 -0.04 -0.03 -0.03 13 1 0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.02 -0.01 14 1 0.03 0.02 -0.09 -0.04 -0.04 0.10 -0.06 -0.06 0.14 15 1 0.03 0.01 -0.06 -0.05 -0.03 0.12 -0.08 -0.05 0.17 16 6 -0.03 -0.04 -0.03 0.05 0.03 0.02 -0.08 -0.05 -0.03 17 6 -0.06 0.00 0.08 0.02 0.08 -0.11 -0.04 -0.08 0.17 18 6 0.04 -0.05 0.02 0.01 -0.06 -0.03 0.04 0.06 0.03 19 6 0.04 0.02 0.03 -0.04 -0.03 0.00 0.03 0.05 -0.02 20 6 -0.00 0.06 -0.08 -0.03 0.03 0.10 0.04 -0.03 -0.14 21 1 0.27 -0.30 -0.09 0.17 -0.27 0.09 -0.17 0.34 -0.09 22 1 -0.06 0.01 0.09 0.04 0.07 -0.09 -0.04 -0.19 0.12 23 1 -0.27 0.32 -0.13 -0.18 0.33 0.15 0.06 -0.12 -0.21 24 1 0.17 -0.25 0.07 0.25 -0.22 -0.12 -0.20 0.09 0.18 25 6 -0.01 -0.00 -0.04 0.02 0.01 0.06 -0.02 -0.01 -0.08 26 8 0.02 0.02 -0.02 -0.03 -0.02 0.02 0.04 0.03 -0.03 27 6 0.00 0.00 0.05 -0.00 0.01 -0.06 0.00 -0.01 0.09 28 1 0.03 0.02 0.09 -0.04 -0.04 -0.10 0.06 0.06 0.14 29 1 0.03 0.01 0.06 -0.05 -0.03 -0.12 0.08 0.05 0.18 30 1 0.01 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.02 -0.01 31 26 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 922.6454 927.4475 963.3765 Red. masses -- 1.2439 1.2158 1.9885 Frc consts -- 0.6239 0.6161 1.0873 IR Inten -- 0.0255 0.9448 19.7997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 0.05 0.09 2 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 0.02 -0.09 3 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 4 6 0.02 -0.02 -0.02 0.02 -0.00 -0.00 -0.03 -0.02 -0.03 5 6 -0.02 0.06 0.01 -0.02 0.04 0.01 0.02 0.01 -0.00 6 6 0.03 -0.05 0.01 0.03 -0.05 0.01 0.00 0.01 -0.02 7 6 -0.03 0.03 0.01 -0.04 0.04 0.00 0.02 0.00 0.10 8 1 0.19 -0.25 0.01 0.24 -0.33 0.00 -0.09 -0.04 0.19 9 1 -0.27 0.33 -0.03 -0.27 0.37 -0.01 -0.10 -0.11 -0.13 10 1 0.24 -0.34 0.02 0.19 -0.26 -0.01 -0.00 -0.01 0.09 11 1 -0.12 0.14 -0.02 -0.06 0.08 -0.00 -0.09 -0.07 -0.04 12 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.04 13 1 -0.00 0.00 -0.02 0.00 -0.01 -0.01 0.02 0.00 -0.33 14 1 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.16 -0.16 0.30 15 1 -0.01 -0.00 0.00 -0.01 -0.01 0.02 -0.19 -0.09 0.25 16 6 0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 17 6 -0.02 0.02 -0.02 0.02 -0.00 0.00 -0.03 -0.02 0.03 18 6 0.02 -0.06 0.01 -0.02 0.04 -0.01 0.02 0.01 0.00 19 6 -0.03 0.05 0.01 0.03 -0.05 -0.01 0.00 0.01 0.02 20 6 0.03 -0.03 0.01 -0.04 0.04 -0.00 0.02 0.00 -0.10 21 1 -0.19 0.25 0.01 0.24 -0.33 -0.00 -0.08 -0.04 -0.18 22 1 0.27 -0.33 -0.03 -0.26 0.37 0.01 -0.10 -0.11 0.13 23 1 -0.25 0.34 0.02 0.19 -0.26 0.00 -0.00 -0.01 -0.09 24 1 0.12 -0.14 -0.02 -0.06 0.07 0.00 -0.09 -0.07 0.04 25 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 0.02 0.09 26 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.03 0.04 27 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.06 0.05 -0.09 28 1 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.15 -0.15 -0.29 29 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.19 -0.09 -0.25 30 1 0.00 -0.00 -0.02 0.00 -0.01 0.01 0.02 -0.00 0.32 31 26 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 964.3148 1037.7892 1039.4620 Red. masses -- 1.9569 1.5545 1.4772 Frc consts -- 1.0722 0.9864 0.9404 IR Inten -- 10.4552 2.8225 7.9425 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.09 0.05 0.00 0.00 0.04 -0.00 -0.00 2 6 0.04 0.02 -0.09 -0.03 0.02 0.01 -0.03 0.03 0.01 3 6 0.00 -0.00 -0.01 -0.05 -0.04 0.02 -0.04 -0.04 0.02 4 6 -0.02 -0.02 -0.04 0.01 0.01 -0.00 -0.01 -0.00 0.02 5 6 0.02 0.02 0.00 -0.04 -0.04 -0.05 -0.03 -0.02 -0.05 6 6 -0.00 0.01 -0.02 -0.03 -0.03 0.07 -0.04 -0.04 0.05 7 6 0.01 -0.00 0.10 0.04 0.03 0.02 0.06 0.04 0.02 8 1 -0.09 -0.03 0.18 0.37 0.24 -0.26 0.39 0.28 -0.27 9 1 -0.09 -0.14 -0.13 -0.04 -0.06 0.06 -0.13 -0.11 -0.04 10 1 -0.01 0.01 0.10 -0.01 0.01 -0.21 0.04 -0.01 -0.24 11 1 -0.11 -0.07 -0.04 0.23 0.15 -0.00 0.12 0.07 0.02 12 8 -0.04 -0.03 -0.04 0.01 -0.00 -0.01 0.01 -0.00 -0.01 13 1 0.02 0.00 -0.32 -0.02 0.05 -0.20 -0.03 0.05 -0.14 14 1 -0.15 -0.15 0.29 -0.08 -0.04 0.17 -0.06 -0.02 0.15 15 1 -0.18 -0.09 0.24 -0.07 -0.00 -0.06 -0.04 0.01 -0.08 16 6 -0.00 0.00 -0.01 0.05 0.04 0.02 -0.04 -0.04 -0.02 17 6 0.02 0.02 -0.04 -0.01 -0.01 -0.00 -0.01 -0.00 -0.02 18 6 -0.03 -0.02 0.00 0.04 0.04 -0.05 -0.03 -0.02 0.05 19 6 0.00 -0.01 -0.02 0.03 0.03 0.07 -0.04 -0.04 -0.05 20 6 -0.01 0.00 0.10 -0.04 -0.03 0.02 0.06 0.04 -0.02 21 1 0.10 0.03 0.19 -0.37 -0.23 -0.26 0.39 0.28 0.28 22 1 0.09 0.15 -0.14 0.04 0.06 0.06 -0.13 -0.11 0.04 23 1 0.01 -0.01 0.11 0.01 -0.01 -0.21 0.04 -0.01 0.24 24 1 0.11 0.07 -0.04 -0.23 -0.15 -0.00 0.12 0.07 -0.02 25 6 -0.04 -0.02 -0.09 0.03 -0.02 0.01 -0.03 0.03 -0.01 26 8 0.04 0.03 -0.04 -0.01 0.00 -0.01 0.01 -0.00 0.01 27 6 -0.06 -0.05 0.09 -0.05 -0.00 0.00 0.04 -0.00 0.00 28 1 0.15 0.15 0.30 0.08 0.04 0.17 -0.06 -0.02 -0.15 29 1 0.19 0.09 0.25 0.07 0.00 -0.06 -0.04 0.01 0.08 30 1 -0.02 0.00 -0.33 0.02 -0.05 -0.20 -0.03 0.05 0.14 31 26 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 1042.0858 1042.2641 1053.8214 Red. masses -- 1.8285 1.8236 1.3845 Frc consts -- 1.1699 1.1672 0.9059 IR Inten -- 10.1139 1.5810 8.8987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 -0.01 -0.06 0.09 -0.01 -0.01 -0.02 -0.00 2 6 0.08 -0.12 0.01 0.08 -0.11 0.01 -0.01 0.01 -0.00 3 6 -0.04 0.02 0.01 -0.04 0.02 0.01 0.02 0.01 -0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.04 -0.03 0.07 5 6 -0.01 -0.01 -0.02 -0.01 -0.00 -0.02 0.04 0.04 -0.01 6 6 -0.01 -0.01 0.03 -0.01 -0.01 0.02 -0.02 -0.02 -0.03 7 6 0.02 0.01 0.01 0.02 0.01 0.01 0.04 0.03 0.02 8 1 0.11 0.11 -0.09 0.11 0.09 -0.08 0.16 0.11 -0.08 9 1 0.00 -0.02 0.03 -0.02 -0.03 0.01 -0.22 -0.17 -0.21 10 1 -0.00 -0.00 -0.08 0.03 -0.01 -0.10 0.11 0.09 -0.27 11 1 0.06 0.06 -0.00 0.01 0.03 0.00 -0.36 -0.24 0.07 12 8 -0.01 0.02 -0.00 -0.01 0.02 -0.00 0.00 0.00 0.01 13 1 0.16 -0.18 -0.08 0.16 -0.17 -0.06 -0.02 0.01 0.10 14 1 0.11 -0.10 -0.38 0.11 -0.09 -0.37 0.02 0.03 -0.01 15 1 -0.03 -0.11 0.44 -0.02 -0.10 0.42 0.03 0.02 -0.07 16 6 -0.04 0.02 -0.01 0.04 -0.02 0.01 -0.02 -0.01 -0.01 17 6 0.00 -0.00 0.00 0.00 0.01 0.00 0.04 0.03 0.07 18 6 -0.01 -0.01 0.02 0.01 0.00 -0.02 -0.04 -0.04 -0.01 19 6 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.02 0.02 -0.03 20 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.05 -0.03 0.02 21 1 0.10 0.10 0.08 -0.11 -0.10 -0.08 -0.17 -0.11 -0.08 22 1 0.00 -0.02 -0.03 0.02 0.03 0.01 0.23 0.17 -0.22 23 1 -0.00 -0.00 0.07 -0.03 0.01 -0.11 -0.11 -0.09 -0.28 24 1 0.07 0.06 0.00 -0.01 -0.03 0.00 0.37 0.25 0.08 25 6 0.08 -0.11 -0.01 -0.08 0.12 0.01 0.00 -0.01 -0.00 26 8 -0.01 0.02 0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.01 27 6 -0.06 0.09 0.01 0.06 -0.10 -0.01 0.01 0.02 -0.00 28 1 0.10 -0.10 0.36 -0.11 0.10 -0.39 -0.02 -0.04 -0.02 29 1 -0.03 -0.10 -0.42 0.03 0.10 0.44 -0.04 -0.02 -0.07 30 1 0.16 -0.17 0.07 -0.16 0.18 -0.06 0.02 -0.01 0.11 31 26 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 49 50 51 A A A Frequencies -- 1054.3676 1073.8574 1076.1409 Red. masses -- 1.4497 1.2266 1.2194 Frc consts -- 0.9495 0.8334 0.8320 IR Inten -- 9.3149 8.1242 0.9490 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 2 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 6 -0.03 -0.02 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.00 4 6 0.04 0.03 -0.07 0.04 0.02 0.00 0.03 0.01 0.02 5 6 -0.05 -0.05 -0.01 -0.01 0.00 0.06 -0.00 0.00 0.06 6 6 0.02 0.02 0.05 -0.03 -0.01 -0.05 -0.03 -0.02 -0.05 7 6 -0.04 -0.02 -0.01 0.00 -0.01 -0.04 0.02 0.00 -0.03 8 1 -0.09 -0.06 0.03 0.09 0.07 -0.12 0.13 0.11 -0.14 9 1 0.27 0.18 0.29 -0.23 -0.17 -0.24 -0.27 -0.20 -0.28 10 1 -0.08 -0.09 0.13 -0.11 -0.09 0.49 -0.10 -0.07 0.43 11 1 0.38 0.27 -0.07 0.22 0.17 0.00 0.17 0.13 0.02 12 8 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.00 0.02 -0.17 -0.00 -0.00 0.01 -0.00 -0.01 0.03 14 1 -0.05 -0.04 0.10 0.00 0.00 -0.01 0.01 0.01 -0.02 15 1 -0.06 -0.02 0.01 0.00 -0.00 0.01 0.02 0.00 0.00 16 6 -0.03 -0.02 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.00 17 6 0.04 0.02 0.07 0.04 0.02 -0.00 -0.03 -0.01 0.02 18 6 -0.05 -0.04 0.01 -0.01 0.00 -0.06 0.00 -0.00 0.06 19 6 0.02 0.02 -0.05 -0.03 -0.01 0.05 0.03 0.02 -0.05 20 6 -0.04 -0.02 0.01 0.00 -0.01 0.03 -0.02 0.00 -0.03 21 1 -0.08 -0.06 -0.03 0.09 0.07 0.12 -0.13 -0.11 -0.14 22 1 0.26 0.18 -0.27 -0.22 -0.16 0.23 0.27 0.21 -0.28 23 1 -0.08 -0.08 -0.11 -0.11 -0.09 -0.48 0.10 0.07 0.43 24 1 0.36 0.25 0.07 0.21 0.17 -0.00 -0.17 -0.13 0.02 25 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 26 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.03 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 28 1 -0.05 -0.04 -0.10 0.00 0.00 0.01 -0.01 -0.01 -0.02 29 1 -0.06 -0.01 -0.01 0.00 -0.00 -0.01 -0.02 -0.00 0.00 30 1 -0.00 0.02 0.16 -0.00 -0.00 -0.01 0.00 0.01 0.03 31 26 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1135.3129 1136.1223 1242.5177 Red. masses -- 3.4735 3.4395 1.6078 Frc consts -- 2.6378 2.6157 1.4625 IR Inten -- 20.0049 28.9910 0.6606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.04 -0.09 -0.07 0.04 -0.01 -0.01 0.00 2 6 0.09 0.06 -0.12 0.09 0.07 -0.13 0.00 0.00 0.00 3 6 0.09 0.06 -0.06 0.09 0.06 -0.06 -0.06 -0.04 -0.11 4 6 0.01 0.00 -0.10 0.01 0.01 -0.10 -0.04 -0.02 0.05 5 6 -0.09 -0.07 -0.04 -0.09 -0.07 -0.03 0.01 0.01 0.03 6 6 -0.06 -0.04 0.10 -0.06 -0.04 0.10 0.03 0.02 0.02 7 6 0.06 0.04 0.10 0.06 0.03 0.09 0.02 0.01 0.01 8 1 0.07 0.02 0.12 0.07 0.03 0.11 -0.22 -0.14 0.21 9 1 -0.09 -0.09 0.08 -0.10 -0.09 0.07 -0.17 -0.13 -0.17 10 1 -0.09 -0.09 -0.03 -0.10 -0.10 0.00 0.09 0.07 -0.25 11 1 0.10 0.04 -0.11 0.12 0.06 -0.12 0.36 0.25 0.06 12 8 -0.02 -0.01 0.03 -0.02 -0.01 0.03 0.02 0.01 0.01 13 1 -0.05 -0.03 0.49 -0.05 -0.02 0.49 -0.01 -0.01 0.02 14 1 0.07 0.14 -0.08 0.07 0.14 -0.07 0.02 0.03 -0.02 15 1 0.16 0.04 -0.01 0.16 0.04 -0.02 0.03 0.01 -0.01 16 6 -0.09 -0.06 -0.06 0.09 0.06 0.05 -0.06 -0.04 0.11 17 6 -0.01 -0.00 -0.10 0.01 0.00 0.10 -0.04 -0.02 -0.05 18 6 0.09 0.07 -0.04 -0.09 -0.07 0.03 0.01 0.01 -0.03 19 6 0.06 0.04 0.10 -0.06 -0.04 -0.10 0.03 0.03 -0.02 20 6 -0.06 -0.04 0.10 0.06 0.03 -0.09 0.02 0.01 -0.01 21 1 -0.07 -0.02 0.12 0.07 0.03 -0.11 -0.22 -0.14 -0.22 22 1 0.09 0.09 0.08 -0.09 -0.09 -0.07 -0.18 -0.13 0.18 23 1 0.10 0.09 -0.03 -0.10 -0.10 -0.00 0.09 0.07 0.26 24 1 -0.10 -0.04 -0.11 0.12 0.05 0.11 0.37 0.25 -0.06 25 6 -0.09 -0.06 -0.13 0.09 0.06 0.12 0.01 0.00 -0.00 26 8 0.02 0.01 0.03 -0.02 -0.01 -0.03 0.02 0.01 -0.01 27 6 0.09 0.07 0.04 -0.09 -0.07 -0.04 -0.01 -0.01 -0.00 28 1 -0.07 -0.14 -0.08 0.07 0.14 0.07 0.02 0.03 0.02 29 1 -0.16 -0.04 -0.01 0.15 0.04 0.02 0.03 0.01 0.02 30 1 0.05 0.02 0.50 -0.05 -0.02 -0.49 -0.01 -0.01 -0.02 31 26 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 1242.9971 1294.1924 1298.7252 Red. masses -- 1.5903 3.5023 3.6265 Frc consts -- 1.4477 3.4562 3.6039 IR Inten -- 0.9036 193.8086 41.9278 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.04 -0.03 0.00 0.04 0.03 -0.00 2 6 -0.00 -0.00 -0.01 0.11 0.08 -0.13 -0.12 -0.08 0.14 3 6 0.06 0.04 0.11 -0.11 -0.08 0.04 0.11 0.08 -0.05 4 6 0.03 0.02 -0.05 -0.06 -0.03 0.07 0.07 0.04 -0.07 5 6 -0.01 -0.01 -0.03 0.08 0.05 -0.06 -0.09 -0.06 0.05 6 6 -0.03 -0.02 -0.02 0.07 0.05 -0.04 -0.07 -0.05 0.04 7 6 -0.03 -0.02 -0.01 -0.12 -0.08 0.03 0.12 0.07 -0.02 8 1 0.23 0.15 -0.23 0.22 0.16 -0.29 -0.20 -0.14 0.27 9 1 0.17 0.13 0.17 0.18 0.13 0.05 -0.17 -0.13 -0.04 10 1 -0.10 -0.07 0.28 0.04 0.02 0.12 -0.05 -0.06 -0.09 11 1 -0.35 -0.25 -0.06 0.11 0.08 0.09 -0.14 -0.11 -0.09 12 8 -0.02 -0.01 -0.01 0.00 0.00 0.03 -0.00 -0.00 -0.03 13 1 0.01 0.01 -0.01 -0.01 -0.00 0.30 0.01 0.00 -0.32 14 1 -0.02 -0.02 0.02 -0.03 0.11 0.08 0.03 -0.11 -0.10 15 1 -0.02 -0.01 0.02 0.10 -0.03 0.11 -0.11 0.03 -0.12 16 6 -0.06 -0.04 0.11 -0.11 -0.08 -0.04 -0.11 -0.08 -0.05 17 6 -0.03 -0.02 -0.05 -0.06 -0.03 -0.07 -0.07 -0.04 -0.07 18 6 0.01 0.01 -0.03 0.08 0.05 0.06 0.09 0.06 0.05 19 6 0.03 0.02 -0.02 0.07 0.05 0.04 0.07 0.05 0.04 20 6 0.03 0.02 -0.01 -0.12 -0.08 -0.03 -0.12 -0.07 -0.02 21 1 -0.22 -0.14 -0.23 0.22 0.16 0.29 0.20 0.14 0.27 22 1 -0.17 -0.13 0.16 0.18 0.13 -0.05 0.17 0.13 -0.04 23 1 0.09 0.07 0.27 0.04 0.02 -0.12 0.05 0.06 -0.09 24 1 0.34 0.24 -0.05 0.11 0.08 -0.09 0.14 0.11 -0.09 25 6 0.00 0.00 -0.01 0.11 0.08 0.13 0.12 0.08 0.14 26 8 0.02 0.01 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 27 6 -0.01 -0.01 -0.00 -0.04 -0.03 -0.00 -0.04 -0.03 -0.00 28 1 0.02 0.02 0.02 -0.03 0.11 -0.08 -0.03 0.11 -0.10 29 1 0.02 0.01 0.02 0.10 -0.03 -0.11 0.11 -0.03 -0.12 30 1 -0.01 -0.01 -0.01 -0.01 -0.00 -0.30 -0.01 -0.00 -0.31 31 26 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 58 59 60 A A A Frequencies -- 1362.8397 1365.7874 1385.1347 Red. masses -- 4.2942 3.6544 1.4052 Frc consts -- 4.6992 4.0164 1.5884 IR Inten -- 0.6156 32.7818 51.3645 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.01 0.00 -0.05 0.02 0.01 -0.10 2 6 0.02 0.01 -0.02 0.03 0.02 -0.03 -0.01 -0.01 0.02 3 6 0.07 0.05 0.22 0.02 0.02 0.22 -0.02 -0.01 -0.01 4 6 -0.15 -0.11 -0.08 -0.11 -0.09 -0.09 0.03 0.02 -0.01 5 6 0.05 0.05 -0.01 0.04 0.04 0.06 -0.02 -0.01 0.04 6 6 0.00 -0.01 0.09 -0.03 -0.03 0.02 -0.01 -0.01 -0.02 7 6 0.04 0.04 -0.18 0.06 0.05 -0.15 0.02 0.01 0.01 8 1 -0.20 -0.18 0.04 -0.17 -0.14 0.06 -0.01 0.00 0.03 9 1 -0.23 -0.13 -0.10 -0.10 -0.05 -0.03 0.02 0.01 0.00 10 1 0.09 0.04 -0.11 0.14 0.06 -0.22 0.01 0.01 -0.07 11 1 0.26 0.20 -0.08 0.22 0.18 -0.10 -0.05 -0.03 -0.02 12 8 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.00 13 1 0.01 0.03 0.10 0.01 0.04 0.19 0.03 0.08 0.34 14 1 -0.07 0.03 0.13 -0.11 0.06 0.20 -0.22 0.07 0.34 15 1 -0.00 -0.07 0.14 0.02 -0.10 0.22 -0.01 -0.20 0.37 16 6 -0.07 -0.05 0.23 0.02 0.02 -0.22 0.02 0.01 -0.01 17 6 0.15 0.11 -0.08 -0.11 -0.09 0.09 -0.03 -0.02 -0.01 18 6 -0.05 -0.05 -0.01 0.04 0.04 -0.06 0.02 0.01 0.04 19 6 -0.00 0.01 0.09 -0.03 -0.03 -0.02 0.01 0.01 -0.02 20 6 -0.04 -0.04 -0.18 0.06 0.05 0.15 -0.02 -0.01 0.01 21 1 0.20 0.18 0.04 -0.17 -0.14 -0.06 0.01 -0.00 0.03 22 1 0.23 0.13 -0.10 -0.10 -0.05 0.03 -0.02 -0.01 0.00 23 1 -0.09 -0.04 -0.11 0.14 0.06 0.22 -0.01 -0.01 -0.07 24 1 -0.26 -0.20 -0.08 0.22 0.18 0.10 0.05 0.03 -0.02 25 6 -0.02 -0.01 -0.02 0.03 0.02 0.03 0.01 0.01 0.02 26 8 0.02 0.02 -0.01 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 27 6 -0.01 -0.00 -0.03 0.01 0.00 0.05 -0.02 -0.01 -0.10 28 1 0.07 -0.03 0.13 -0.11 0.06 -0.20 0.22 -0.07 0.34 29 1 0.00 0.07 0.14 0.02 -0.10 -0.22 0.01 0.20 0.38 30 1 -0.01 -0.03 0.10 0.01 0.04 -0.19 -0.03 -0.08 0.35 31 26 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 1386.2733 1400.0522 1406.8316 Red. masses -- 1.4895 3.8024 3.7598 Frc consts -- 1.6865 4.3914 4.3843 IR Inten -- 16.2319 68.0778 18.3732 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.11 -0.02 -0.01 0.04 -0.02 -0.01 0.05 2 6 -0.02 -0.02 0.03 0.04 0.02 -0.04 0.05 0.03 -0.05 3 6 -0.02 -0.01 -0.05 -0.10 -0.06 -0.00 -0.08 -0.04 0.08 4 6 0.05 0.03 0.00 0.06 0.03 -0.06 0.01 -0.00 -0.09 5 6 -0.02 -0.02 0.03 0.00 0.01 0.19 0.01 0.02 0.21 6 6 -0.01 -0.00 -0.02 -0.11 -0.08 -0.18 -0.10 -0.07 -0.16 7 6 0.01 0.00 0.03 0.08 0.04 0.06 0.07 0.04 0.01 8 1 0.01 0.02 0.03 0.07 0.08 0.07 0.04 0.05 0.03 9 1 0.03 0.01 0.01 0.34 0.23 0.22 0.26 0.17 0.15 10 1 -0.01 -0.01 -0.02 0.15 0.08 -0.24 0.18 0.11 -0.35 11 1 -0.07 -0.05 0.00 0.01 0.03 -0.06 0.07 0.08 -0.10 12 8 0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.01 13 1 0.03 0.08 0.34 -0.01 -0.05 -0.08 -0.01 -0.05 -0.10 14 1 -0.22 0.06 0.34 0.08 0.02 -0.11 0.09 0.02 -0.12 15 1 -0.01 -0.20 0.37 0.06 0.08 -0.12 0.07 0.09 -0.12 16 6 -0.02 -0.01 0.05 -0.10 -0.06 0.00 0.08 0.04 0.08 17 6 0.05 0.03 -0.00 0.06 0.03 0.06 -0.01 0.00 -0.09 18 6 -0.02 -0.02 -0.02 0.00 0.01 -0.19 -0.01 -0.02 0.21 19 6 -0.01 -0.00 0.02 -0.11 -0.08 0.18 0.10 0.07 -0.16 20 6 0.01 0.00 -0.03 0.08 0.04 -0.06 -0.07 -0.04 0.01 21 1 0.01 0.02 -0.03 0.06 0.08 -0.07 -0.04 -0.05 0.03 22 1 0.03 0.01 -0.01 0.34 0.23 -0.22 -0.26 -0.18 0.15 23 1 -0.01 -0.01 0.02 0.15 0.08 0.24 -0.18 -0.11 -0.35 24 1 -0.07 -0.05 -0.00 0.01 0.03 0.06 -0.07 -0.08 -0.10 25 6 -0.02 -0.01 -0.03 0.04 0.02 0.04 -0.05 -0.03 -0.05 26 8 0.01 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 27 6 0.02 0.01 0.11 -0.02 -0.01 -0.04 0.02 0.01 0.05 28 1 -0.22 0.07 -0.33 0.08 0.02 0.11 -0.09 -0.02 -0.12 29 1 -0.01 -0.20 -0.37 0.06 0.08 0.12 -0.07 -0.09 -0.13 30 1 0.03 0.08 -0.34 -0.01 -0.05 0.08 0.01 0.05 -0.10 31 26 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 1440.1195 1440.6406 1468.6771 Red. masses -- 2.8398 2.8324 1.0651 Frc consts -- 3.4700 3.4635 1.3536 IR Inten -- 5.7059 3.6131 5.1079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.02 0.00 2 6 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.02 3 6 -0.02 -0.01 -0.06 -0.02 -0.01 -0.05 -0.01 -0.00 0.00 4 6 -0.06 -0.04 0.07 -0.06 -0.04 0.08 0.01 0.01 0.00 5 6 0.09 0.07 -0.10 0.10 0.07 -0.13 -0.01 -0.00 -0.01 6 6 -0.14 -0.10 -0.01 -0.12 -0.10 0.01 0.00 0.00 0.01 7 6 0.10 0.07 0.01 0.10 0.07 -0.00 0.00 0.00 -0.01 8 1 -0.06 -0.04 0.17 -0.09 -0.06 0.18 -0.02 -0.01 0.01 9 1 0.20 0.16 0.33 0.16 0.14 0.31 -0.02 -0.01 -0.01 10 1 -0.03 -0.03 0.42 -0.05 -0.04 0.46 -0.01 -0.01 0.01 11 1 0.09 0.07 0.08 0.08 0.05 0.09 -0.04 -0.03 0.00 12 8 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 13 1 -0.01 0.01 0.01 0.01 0.00 0.03 0.04 -0.15 -0.29 14 1 -0.01 0.04 0.04 -0.02 0.01 0.04 0.02 0.37 0.17 15 1 0.02 -0.02 0.05 0.01 -0.02 0.04 0.46 0.07 0.15 16 6 0.02 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 0.00 17 6 0.06 0.04 0.07 -0.06 -0.04 -0.08 -0.01 -0.01 0.00 18 6 -0.10 -0.07 -0.10 0.09 0.07 0.13 0.01 0.00 -0.01 19 6 0.14 0.11 -0.01 -0.12 -0.09 -0.01 -0.00 -0.00 0.01 20 6 -0.10 -0.07 0.01 0.09 0.06 0.00 -0.00 -0.00 -0.01 21 1 0.06 0.04 0.17 -0.09 -0.06 -0.17 0.02 0.01 0.01 22 1 -0.21 -0.16 0.33 0.16 0.14 -0.30 0.02 0.01 -0.01 23 1 0.03 0.03 0.42 -0.05 -0.04 -0.46 0.01 0.00 0.01 24 1 -0.09 -0.07 0.08 0.08 0.05 -0.09 0.04 0.03 0.00 25 6 0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 26 8 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 27 6 -0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.02 0.00 28 1 0.01 -0.04 0.04 -0.02 0.01 -0.03 -0.02 -0.35 0.16 29 1 -0.02 0.02 0.05 0.01 -0.02 -0.04 -0.44 -0.07 0.14 30 1 0.01 -0.01 0.01 0.01 0.00 -0.03 -0.04 0.14 -0.28 31 26 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 1468.7539 1477.3994 1477.7962 Red. masses -- 1.0594 1.1494 1.1167 Frc consts -- 1.3465 1.4781 1.4369 IR Inten -- 19.4512 38.4255 1.0575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.02 -0.03 0.00 -0.02 0.03 -0.00 2 6 0.00 0.00 0.02 -0.00 -0.02 0.01 -0.00 0.02 -0.01 3 6 -0.00 -0.00 0.00 0.03 0.03 -0.02 -0.03 -0.02 0.01 4 6 0.01 0.00 0.00 -0.03 -0.02 -0.00 0.02 0.01 0.00 5 6 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 6 6 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.01 7 6 0.00 0.00 -0.00 -0.02 -0.01 0.02 0.02 0.01 -0.02 8 1 -0.01 -0.01 0.00 0.06 0.04 -0.04 -0.05 -0.03 0.04 9 1 -0.01 -0.01 -0.01 0.04 0.03 0.02 -0.02 -0.02 -0.01 10 1 -0.01 -0.01 0.01 0.02 0.02 -0.02 -0.02 -0.01 0.03 11 1 -0.03 -0.02 0.00 0.07 0.04 -0.00 -0.05 -0.03 0.00 12 8 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.03 -0.13 -0.28 -0.33 0.36 -0.11 0.33 -0.35 0.12 14 1 0.03 0.36 0.17 0.21 0.30 -0.12 -0.22 -0.31 0.11 15 1 0.44 0.06 0.15 -0.17 -0.15 0.18 0.16 0.15 -0.18 16 6 -0.00 -0.00 -0.00 0.03 0.03 0.02 0.03 0.02 0.01 17 6 0.01 0.01 -0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 18 6 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 19 6 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.01 20 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 21 1 -0.01 -0.01 -0.01 0.06 0.04 0.04 0.05 0.03 0.04 22 1 -0.01 -0.01 0.01 0.04 0.03 -0.02 0.03 0.02 -0.01 23 1 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.02 0.01 0.03 24 1 -0.03 -0.02 -0.00 0.07 0.04 0.00 0.05 0.03 0.00 25 6 0.00 0.00 -0.02 -0.00 -0.02 -0.01 0.00 -0.02 -0.01 26 8 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 27 6 -0.03 -0.02 -0.00 0.02 -0.03 -0.00 0.02 -0.03 -0.00 28 1 0.03 0.38 -0.17 0.21 0.30 0.11 0.22 0.32 0.11 29 1 0.46 0.07 -0.15 -0.17 -0.15 -0.18 -0.15 -0.15 -0.18 30 1 0.04 -0.14 0.29 -0.33 0.35 0.11 -0.33 0.35 0.12 31 26 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1483.8119 1485.0152 1729.2008 Red. masses -- 2.6248 2.8220 10.5963 Frc consts -- 3.4049 3.6667 18.6679 IR Inten -- 90.2899 21.4595 391.5364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.02 0.00 -0.02 0.02 0.01 0.01 0.03 2 6 -0.05 -0.03 0.04 0.05 0.03 -0.04 -0.29 -0.23 -0.37 3 6 0.14 0.09 -0.06 -0.15 -0.10 0.07 0.02 0.02 0.04 4 6 -0.10 -0.07 -0.01 0.10 0.07 0.01 0.02 0.01 -0.01 5 6 0.03 0.03 0.05 -0.02 -0.02 -0.05 -0.00 -0.00 0.01 6 6 -0.01 -0.01 -0.06 0.01 0.00 0.06 -0.00 -0.00 0.01 7 6 -0.06 -0.04 0.08 0.07 0.05 -0.09 0.00 -0.00 -0.02 8 1 0.21 0.14 -0.15 -0.23 -0.16 0.17 -0.03 -0.02 -0.01 9 1 0.13 0.09 0.06 -0.13 -0.09 -0.05 -0.03 -0.01 -0.02 10 1 0.08 0.06 -0.09 -0.08 -0.05 0.11 -0.01 0.01 0.00 11 1 0.29 0.20 -0.01 -0.29 -0.20 0.01 -0.03 -0.01 -0.01 12 8 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.19 0.15 0.23 13 1 0.20 -0.21 0.02 -0.18 0.19 0.01 -0.01 -0.03 -0.22 14 1 -0.15 -0.14 0.13 0.14 0.10 -0.13 -0.03 0.10 0.14 15 1 0.12 0.07 -0.04 -0.14 -0.06 0.02 0.09 -0.02 0.13 16 6 0.14 0.09 0.06 0.15 0.10 0.07 0.02 0.02 -0.04 17 6 -0.10 -0.07 0.01 -0.10 -0.07 0.01 0.02 0.01 0.01 18 6 0.03 0.03 -0.05 0.02 0.02 -0.05 -0.00 -0.00 -0.01 19 6 -0.01 -0.01 0.06 -0.01 -0.00 0.06 -0.00 -0.00 -0.01 20 6 -0.06 -0.04 -0.08 -0.07 -0.05 -0.09 0.00 -0.00 0.02 21 1 0.21 0.14 0.15 0.23 0.16 0.17 -0.03 -0.02 0.01 22 1 0.13 0.09 -0.06 0.13 0.09 -0.05 -0.03 -0.01 0.02 23 1 0.08 0.06 0.09 0.08 0.05 0.11 -0.01 0.01 -0.00 24 1 0.28 0.20 0.01 0.29 0.20 0.01 -0.03 -0.01 0.01 25 6 -0.05 -0.03 -0.04 -0.06 -0.03 -0.04 -0.30 -0.23 0.37 26 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.20 0.15 -0.24 27 6 -0.00 0.02 0.02 -0.00 0.02 0.02 0.01 0.01 -0.03 28 1 -0.15 -0.15 -0.13 -0.14 -0.10 -0.14 -0.03 0.10 -0.14 29 1 0.12 0.07 0.05 0.14 0.06 0.02 0.09 -0.02 -0.13 30 1 0.20 -0.21 -0.02 0.18 -0.19 0.01 -0.01 -0.03 0.22 31 26 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 73 74 75 A A A Frequencies -- 1731.2734 3031.1292 3031.1428 Red. masses -- 10.5940 1.0375 1.0375 Frc consts -- 18.7086 5.6163 5.6164 IR Inten -- 108.0118 4.8040 1.8707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 -0.01 -0.05 0.00 -0.01 -0.02 2 6 0.30 0.23 0.37 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.02 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 0.03 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 9 1 0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 -0.00 0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 0.03 0.01 0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 12 8 -0.20 -0.15 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.03 0.22 -0.27 -0.23 0.04 -0.12 -0.10 0.02 14 1 0.03 -0.10 -0.14 0.44 -0.18 0.26 0.19 -0.08 0.11 15 1 -0.09 0.02 -0.13 -0.17 0.58 0.24 -0.07 0.25 0.10 16 6 0.02 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 -0.03 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 -0.03 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 25 6 -0.30 -0.23 0.36 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 8 0.19 0.15 -0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.02 0.01 -0.03 -0.00 0.01 -0.02 0.00 -0.01 0.05 28 1 -0.03 0.10 -0.14 -0.19 0.08 0.11 0.44 -0.18 -0.26 29 1 0.09 -0.02 -0.13 0.07 -0.25 0.10 -0.17 0.58 -0.24 30 1 -0.01 -0.03 0.22 0.12 0.10 0.02 -0.27 -0.23 -0.04 31 26 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 3086.4034 3086.4495 3137.6916 Red. masses -- 1.0984 1.0984 1.1016 Frc consts -- 6.1649 6.1649 6.3898 IR Inten -- 7.3175 7.2684 20.9504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 -0.01 0.00 -0.00 0.00 -0.06 -0.05 -0.01 2 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 12 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.08 -0.04 0.01 0.00 0.00 -0.00 0.59 0.50 -0.09 14 1 0.60 -0.22 0.38 -0.00 0.00 -0.00 0.21 -0.09 0.13 15 1 0.16 -0.58 -0.26 -0.00 0.00 0.00 -0.06 0.17 0.07 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 27 6 -0.00 0.00 0.00 -0.06 0.07 0.01 -0.04 -0.03 0.01 28 1 0.00 -0.00 -0.00 0.60 -0.22 -0.38 0.13 -0.06 -0.08 29 1 0.00 -0.00 0.00 0.16 -0.58 0.26 -0.04 0.11 -0.05 30 1 0.00 0.00 0.00 -0.08 -0.04 -0.01 0.37 0.32 0.06 31 26 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3137.7395 3222.1323 3222.2465 Red. masses -- 1.1016 1.0904 1.0905 Frc consts -- 6.3900 6.6702 6.6712 IR Inten -- 1.9964 1.6351 0.1375 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 -0.03 5 6 -0.00 -0.00 0.00 -0.04 -0.03 -0.02 0.04 0.03 0.01 6 6 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.01 -0.01 0.02 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 8 1 0.00 0.00 0.00 -0.03 -0.02 -0.05 0.03 0.03 0.06 9 1 0.00 -0.00 -0.00 -0.15 -0.09 0.23 0.15 0.10 -0.24 10 1 -0.00 -0.00 -0.00 0.45 0.30 0.18 -0.42 -0.29 -0.17 11 1 -0.00 -0.00 0.01 0.00 -0.00 -0.33 -0.00 0.00 0.29 12 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.37 -0.32 0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 -0.13 0.06 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.04 -0.11 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 18 6 -0.00 -0.00 0.00 -0.04 -0.03 0.01 -0.04 -0.03 0.02 19 6 -0.00 -0.00 0.00 0.01 0.01 0.02 0.01 0.01 0.02 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 21 1 -0.00 -0.00 0.00 -0.03 -0.02 0.05 -0.04 -0.03 0.06 22 1 -0.00 -0.00 -0.00 -0.14 -0.09 -0.22 -0.16 -0.10 -0.25 23 1 0.00 0.00 -0.00 0.42 0.29 -0.17 0.45 0.30 -0.18 24 1 0.00 0.00 0.01 0.00 -0.00 0.32 0.00 -0.00 0.31 25 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.06 -0.05 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 28 1 0.21 -0.09 -0.13 -0.00 0.00 0.00 -0.00 0.00 0.00 29 1 -0.06 0.17 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 30 1 0.58 0.50 0.10 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 26 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 82 83 84 A A A Frequencies -- 3232.4730 3232.5785 3239.7983 Red. masses -- 1.0931 1.0933 1.0986 Frc consts -- 6.7297 6.7313 6.7941 IR Inten -- 3.0685 0.1427 0.7624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.04 0.00 -0.00 -0.04 0.00 0.00 -0.04 5 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.02 -0.01 6 6 0.02 0.01 -0.03 0.02 0.02 -0.04 -0.01 -0.01 0.02 7 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.02 8 1 -0.08 -0.07 -0.15 -0.08 -0.06 -0.15 0.11 0.09 0.20 9 1 -0.24 -0.15 0.38 -0.27 -0.17 0.43 0.13 0.08 -0.21 10 1 -0.04 -0.03 -0.02 -0.01 -0.00 -0.01 0.33 0.22 0.13 11 1 -0.00 0.00 0.42 -0.00 0.00 0.49 -0.00 -0.00 0.45 12 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.04 0.00 -0.00 0.04 -0.00 -0.00 -0.04 18 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.02 -0.01 19 6 -0.02 -0.02 -0.04 0.02 0.01 0.03 0.01 0.01 0.02 20 6 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 21 1 0.09 0.07 -0.16 -0.07 -0.06 0.13 -0.11 -0.08 0.19 22 1 0.27 0.17 0.43 -0.24 -0.15 -0.38 -0.13 -0.08 -0.21 23 1 0.04 0.03 -0.02 -0.00 -0.00 0.00 -0.32 -0.22 0.13 24 1 0.00 -0.00 0.48 -0.00 0.00 -0.43 0.00 -0.00 0.44 25 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 26 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 26 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3239.9150 3251.0196 3251.3132 Red. masses -- 1.0986 1.0996 1.0995 Frc consts -- 6.7948 6.8474 6.8483 IR Inten -- 1.2063 2.7310 0.0303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.04 0.00 0.00 -0.01 -0.00 -0.00 0.01 5 6 0.03 0.02 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.00 6 6 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.02 7 6 0.01 0.01 0.02 0.03 0.02 0.05 -0.03 -0.02 -0.05 8 1 -0.11 -0.09 -0.20 -0.29 -0.23 -0.51 0.30 0.23 0.52 9 1 -0.15 -0.09 0.23 0.14 0.09 -0.21 -0.15 -0.09 0.23 10 1 -0.32 -0.22 -0.13 0.09 0.06 0.04 -0.09 -0.06 -0.03 11 1 0.00 0.00 -0.41 -0.00 -0.00 0.07 0.00 0.00 -0.07 12 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 18 6 0.03 0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 19 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 20 6 0.01 0.01 -0.02 0.03 0.02 -0.05 0.03 0.02 -0.04 21 1 -0.12 -0.09 0.20 -0.30 -0.24 0.52 -0.29 -0.23 0.50 22 1 -0.15 -0.09 -0.24 0.14 0.09 0.22 0.15 0.09 0.22 23 1 -0.34 -0.23 0.13 0.09 0.06 -0.04 0.08 0.06 -0.03 24 1 0.00 -0.00 0.42 -0.00 -0.00 -0.07 -0.00 -0.00 -0.06 25 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 26 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 26 and mass 55.93494 Molecular mass: 270.03432 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2038.687276 5247.353515 5413.304383 X 0.999979 0.006412 0.000007 Y -0.006412 0.999979 -0.001083 Z -0.000014 0.001083 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04249 0.01651 0.01600 Rotational constants (GHZ): 0.88525 0.34393 0.33339 Zero-point vibrational energy 636946.6 (Joules/Mol) 152.23390 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.38 81.20 83.65 92.94 124.73 (Kelvin) 174.84 175.28 241.12 276.36 280.23 306.84 415.82 470.58 484.22 541.58 549.02 647.83 653.08 657.13 743.53 752.27 792.67 794.38 871.69 873.40 898.68 901.08 971.93 974.57 1191.68 1210.56 1221.65 1233.55 1240.68 1242.63 1284.40 1286.86 1305.26 1306.79 1327.48 1334.39 1386.08 1387.43 1493.15 1495.55 1499.33 1499.59 1516.21 1517.00 1545.04 1548.33 1633.46 1634.63 1787.71 1788.40 1862.05 1868.58 1960.82 1965.06 1992.90 1994.54 2014.36 2024.12 2072.01 2072.76 2113.10 2113.21 2125.65 2126.22 2134.87 2136.61 2487.93 2490.92 4361.12 4361.14 4440.65 4440.71 4514.44 4514.51 4635.93 4636.09 4650.81 4650.96 4661.35 4661.52 4677.49 4677.91 Zero-point correction= 0.242600 (Hartree/Particle) Thermal correction to Energy= 0.258735 Thermal correction to Enthalpy= 0.259679 Thermal correction to Gibbs Free Energy= 0.197743 Sum of electronic and zero-point Energies= -1956.063223 Sum of electronic and thermal Energies= -1956.047088 Sum of electronic and thermal Enthalpies= -1956.046144 Sum of electronic and thermal Free Energies= -1956.108081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 162.359 61.875 130.356 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.679 Rotational 0.889 2.981 32.426 Vibrational 160.581 55.914 55.250 Vibration 1 0.593 1.986 6.884 Vibration 2 0.596 1.975 4.578 Vibration 3 0.596 1.974 4.519 Vibration 4 0.597 1.971 4.312 Vibration 5 0.601 1.958 3.733 Vibration 6 0.609 1.931 3.076 Vibration 7 0.609 1.931 3.071 Vibration 8 0.624 1.882 2.462 Vibration 9 0.634 1.851 2.208 Vibration 10 0.635 1.847 2.182 Vibration 11 0.644 1.821 2.016 Vibration 12 0.686 1.694 1.480 Vibration 13 0.711 1.621 1.275 Vibration 14 0.717 1.603 1.228 Vibration 15 0.747 1.520 1.054 Vibration 16 0.751 1.509 1.033 Vibration 17 0.809 1.360 0.795 Vibration 18 0.812 1.352 0.784 Vibration 19 0.815 1.346 0.776 Vibration 20 0.872 1.213 0.617 Vibration 21 0.878 1.199 0.603 Vibration 22 0.906 1.138 0.542 Vibration 23 0.907 1.135 0.540 Vibration 24 0.964 1.019 0.440 Vibration 25 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.110851D-90 -90.955259 -209.432224 Total V=0 0.429506D+21 20.632969 47.509166 Vib (Bot) 0.233311-105 -105.632064 -243.226816 Vib (Bot) 1 0.117447D+02 1.069842 2.463402 Vib (Bot) 2 0.366039D+01 0.563528 1.297571 Vib (Bot) 3 0.355276D+01 0.550566 1.267725 Vib (Bot) 4 0.319515D+01 0.504491 1.161634 Vib (Bot) 5 0.237308D+01 0.375312 0.864187 Vib (Bot) 6 0.168105D+01 0.225580 0.519418 Vib (Bot) 7 0.167678D+01 0.224477 0.516877 Vib (Bot) 8 0.120346D+01 0.080433 0.185204 Vib (Bot) 9 0.104116D+01 0.017517 0.040335 Vib (Bot) 10 0.102576D+01 0.011045 0.025432 Vib (Bot) 11 0.930099D+00 -0.031471 -0.072464 Vib (Bot) 12 0.662039D+00 -0.179117 -0.412431 Vib (Bot) 13 0.572298D+00 -0.242378 -0.558096 Vib (Bot) 14 0.552936D+00 -0.257325 -0.592513 Vib (Bot) 15 0.481534D+00 -0.317373 -0.730777 Vib (Bot) 16 0.473302D+00 -0.324862 -0.748023 Vib (Bot) 17 0.380777D+00 -0.419329 -0.965542 Vib (Bot) 18 0.376595D+00 -0.424125 -0.976585 Vib (Bot) 19 0.373415D+00 -0.427809 -0.985066 Vib (Bot) 20 0.313267D+00 -0.504085 -1.160699 Vib (Bot) 21 0.307908D+00 -0.511578 -1.177953 Vib (Bot) 22 0.284590D+00 -0.545780 -1.256704 Vib (Bot) 23 0.283657D+00 -0.547206 -1.259989 Vib (Bot) 24 0.244978D+00 -0.610873 -1.406588 Vib (Bot) 25 0.244195D+00 -0.612263 -1.409788 Vib (V=0) 0.903991D+06 5.956164 13.714575 Vib (V=0) 1 0.122553D+02 1.088325 2.505961 Vib (V=0) 2 0.419439D+01 0.622668 1.433747 Vib (V=0) 3 0.408777D+01 0.611487 1.408000 Vib (V=0) 4 0.373403D+01 0.572178 1.317489 Vib (V=0) 5 0.292518D+01 0.466152 1.073356 Vib (V=0) 6 0.225383D+01 0.352921 0.812632 Vib (V=0) 7 0.224974D+01 0.352133 0.810816 Vib (V=0) 8 0.180320D+01 0.256043 0.589562 Vib (V=0) 9 0.165499D+01 0.218797 0.503798 Vib (V=0) 10 0.164113D+01 0.215143 0.495385 Vib (V=0) 11 0.155598D+01 0.192003 0.442103 Vib (V=0) 12 0.132964D+01 0.123733 0.284905 Vib (V=0) 13 0.125995D+01 0.100353 0.231072 Vib (V=0) 14 0.124548D+01 0.095336 0.219520 Vib (V=0) 15 0.119417D+01 0.077067 0.177453 Vib (V=0) 16 0.118849D+01 0.074994 0.172681 Vib (V=0) 17 0.112848D+01 0.052495 0.120874 Vib (V=0) 18 0.112596D+01 0.051522 0.118635 Vib (V=0) 19 0.112405D+01 0.050786 0.116938 Vib (V=0) 20 0.109003D+01 0.037439 0.086206 Vib (V=0) 21 0.108720D+01 0.036311 0.083609 Vib (V=0) 22 0.107532D+01 0.031537 0.072617 Vib (V=0) 23 0.107486D+01 0.031351 0.072188 Vib (V=0) 24 0.105679D+01 0.023988 0.055235 Vib (V=0) 25 0.105645D+01 0.023847 0.054910 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.174414D+09 8.241582 18.976945 Rotational 0.272410D+07 6.435222 14.817647 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000834 0.000006729 -0.000001269 2 6 0.000003467 0.000012212 -0.000005104 3 6 -0.000001466 -0.000020540 0.000019235 4 6 -0.000002783 -0.000004197 0.000006397 5 6 -0.000000657 0.000003896 0.000010368 6 6 0.000001600 -0.000000495 0.000004182 7 6 -0.000003849 0.000006011 0.000006817 8 1 -0.000001197 0.000001243 0.000000020 9 1 -0.000001340 0.000001327 -0.000000199 10 1 -0.000001948 -0.000006336 -0.000002662 11 1 -0.000001995 -0.000001380 -0.000000037 12 8 -0.000003310 0.000001652 0.000000267 13 1 -0.000001722 0.000003422 -0.000000006 14 1 -0.000001063 0.000001293 -0.000000097 15 1 -0.000003228 0.000001782 -0.000000330 16 6 0.000013287 0.000017732 0.000023121 17 6 -0.000003692 0.000018892 0.000010533 18 6 0.000002030 0.000002909 0.000006027 19 6 0.000003522 -0.000006155 0.000008350 20 6 0.000004194 -0.000008290 0.000005420 21 1 -0.000000683 -0.000001824 0.000000801 22 1 0.000001364 0.000003223 0.000000096 23 1 0.000002333 0.000003842 -0.000001703 24 1 0.000003997 -0.000002815 -0.000000533 25 6 -0.000000196 -0.000014075 -0.000010025 26 8 -0.000002659 0.000002700 0.000002196 27 6 -0.000006212 -0.000003551 0.000002942 28 1 0.000001674 -0.000004073 -0.000000589 29 1 0.000002961 -0.000004178 -0.000002873 30 1 0.000002859 -0.000002790 0.000002989 31 26 -0.000004456 -0.000008170 -0.000084333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084333 RMS 0.000010854 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010832 RMS 0.000001991 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00058 0.00100 0.00101 0.00223 0.00225 Eigenvalues --- 0.00394 0.00395 0.00978 0.00983 0.01157 Eigenvalues --- 0.01164 0.01278 0.01318 0.01354 0.01383 Eigenvalues --- 0.01383 0.01412 0.01424 0.01488 0.01499 Eigenvalues --- 0.01690 0.01710 0.01980 0.02269 0.02304 Eigenvalues --- 0.02342 0.02381 0.02889 0.02902 0.03296 Eigenvalues --- 0.03511 0.03589 0.03789 0.03801 0.04952 Eigenvalues --- 0.05423 0.05426 0.05587 0.05591 0.06397 Eigenvalues --- 0.06509 0.06874 0.06885 0.11227 0.11996 Eigenvalues --- 0.11999 0.12091 0.12951 0.12958 0.13115 Eigenvalues --- 0.13118 0.13580 0.13874 0.19286 0.20527 Eigenvalues --- 0.20829 0.21357 0.21541 0.21939 0.22012 Eigenvalues --- 0.22248 0.22382 0.24262 0.24508 0.26157 Eigenvalues --- 0.26431 0.29793 0.29970 0.30104 0.32466 Eigenvalues --- 0.32616 0.33180 0.33180 0.34165 0.34184 Eigenvalues --- 0.34828 0.34834 0.36673 0.36676 0.36805 Eigenvalues --- 0.36809 0.36815 0.36842 0.37129 0.37140 Eigenvalues --- 0.80265 0.80402 Angle between quadratic step and forces= 51.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088600 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86376 0.00000 0.00000 0.00000 0.00000 2.86376 R2 2.05619 0.00000 0.00000 0.00000 0.00000 2.05619 R3 2.06477 -0.00000 0.00000 -0.00001 -0.00001 2.06476 R4 2.06712 0.00000 0.00000 0.00001 0.00001 2.06712 R5 2.79723 -0.00000 0.00000 -0.00001 -0.00001 2.79723 R6 2.29983 0.00000 0.00000 0.00001 0.00001 2.29983 R7 2.71249 0.00000 0.00000 0.00001 0.00001 2.71250 R8 2.70534 -0.00000 0.00000 -0.00002 -0.00002 2.70533 R9 3.91924 -0.00000 0.00000 0.00008 0.00008 3.91932 R10 2.68014 0.00000 0.00000 -0.00001 -0.00001 2.68014 R11 2.03777 -0.00000 0.00000 -0.00000 -0.00000 2.03777 R12 3.92592 0.00000 0.00000 0.00013 0.00013 3.92605 R13 2.69187 -0.00000 0.00000 -0.00000 -0.00000 2.69187 R14 2.03899 -0.00000 0.00000 0.00000 0.00000 2.03899 R15 3.94855 0.00000 0.00000 0.00006 0.00006 3.94861 R16 2.67689 -0.00000 0.00000 0.00000 0.00000 2.67689 R17 2.03814 0.00000 0.00000 0.00000 0.00000 2.03814 R18 3.94888 0.00000 0.00000 -0.00006 -0.00006 3.94882 R19 2.03649 -0.00000 0.00000 -0.00000 -0.00000 2.03649 R20 3.92259 0.00000 0.00000 -0.00005 -0.00005 3.92254 R21 2.71249 0.00000 0.00000 0.00001 0.00001 2.71250 R22 2.70535 -0.00000 0.00000 -0.00003 -0.00003 2.70532 R23 2.79727 -0.00001 0.00000 -0.00004 -0.00004 2.79722 R24 3.91918 0.00000 0.00000 0.00013 0.00013 3.91932 R25 2.68016 0.00000 0.00000 -0.00002 -0.00002 2.68014 R26 2.03776 0.00000 0.00000 0.00000 0.00000 2.03777 R27 3.92585 0.00000 0.00000 0.00020 0.00020 3.92605 R28 2.69186 0.00000 0.00000 0.00001 0.00001 2.69187 R29 2.03899 0.00000 0.00000 0.00000 0.00000 2.03899 R30 3.94849 0.00000 0.00000 0.00012 0.00011 3.94860 R31 2.67689 -0.00000 0.00000 -0.00000 -0.00000 2.67689 R32 2.03814 -0.00000 0.00000 -0.00000 -0.00000 2.03814 R33 3.94888 0.00000 0.00000 -0.00006 -0.00006 3.94882 R34 2.03649 -0.00000 0.00000 -0.00000 -0.00000 2.03649 R35 3.92257 0.00000 0.00000 -0.00002 -0.00002 3.92254 R36 2.29983 -0.00000 0.00000 0.00001 0.00001 2.29983 R37 2.86377 -0.00000 0.00000 -0.00001 -0.00001 2.86376 R38 2.06475 0.00000 0.00000 0.00001 0.00001 2.06476 R39 2.06713 -0.00000 0.00000 -0.00001 -0.00001 2.06712 R40 2.05619 0.00000 0.00000 0.00000 0.00000 2.05619 A1 1.90690 -0.00000 0.00000 -0.00001 -0.00001 1.90689 A2 1.94103 0.00000 0.00000 0.00005 0.00005 1.94108 A3 1.91915 -0.00000 0.00000 -0.00004 -0.00004 1.91911 A4 1.91638 0.00000 0.00000 0.00003 0.00003 1.91641 A5 1.90707 -0.00000 0.00000 -0.00004 -0.00004 1.90703 A6 1.87289 0.00000 0.00000 0.00001 0.00001 1.87291 A7 2.05663 0.00000 0.00000 0.00002 0.00002 2.05665 A8 2.11519 -0.00000 0.00000 -0.00001 -0.00001 2.11518 A9 2.11115 0.00000 0.00000 -0.00001 -0.00001 2.11114 A10 2.23684 -0.00000 0.00000 -0.00005 -0.00006 2.23678 A11 2.17145 0.00000 0.00000 0.00004 0.00004 2.17149 A12 2.16988 -0.00000 0.00000 -0.00028 -0.00028 2.16961 A13 1.87460 0.00000 0.00000 0.00001 0.00001 1.87461 A14 1.88443 -0.00000 0.00000 -0.00001 -0.00001 1.88443 A15 2.20363 0.00000 0.00000 0.00000 0.00000 2.20364 A16 2.19511 0.00000 0.00000 0.00001 0.00001 2.19512 A17 2.18490 -0.00000 0.00000 0.00012 0.00012 2.18502 A18 1.88911 0.00000 0.00000 0.00000 0.00000 1.88911 A19 2.20060 0.00000 0.00000 -0.00002 -0.00002 2.20058 A20 2.19302 -0.00000 0.00000 0.00002 0.00002 2.19304 A21 2.17348 0.00000 0.00000 0.00015 0.00015 2.17363 A22 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A23 2.19288 -0.00000 0.00000 -0.00000 -0.00000 2.19288 A24 2.20141 -0.00000 0.00000 -0.00000 -0.00000 2.20141 A25 2.17279 -0.00000 0.00000 -0.00013 -0.00013 2.17266 A26 1.88824 -0.00000 0.00000 -0.00001 -0.00000 1.88823 A27 2.17501 0.00000 0.00000 0.00001 0.00001 2.17502 A28 2.21985 -0.00000 0.00000 -0.00001 -0.00001 2.21984 A29 2.17493 -0.00000 0.00000 -0.00010 -0.00010 2.17483 A30 1.87461 -0.00000 0.00000 0.00000 0.00000 1.87461 A31 2.23686 -0.00000 0.00000 -0.00008 -0.00009 2.23678 A32 2.17141 0.00000 0.00000 0.00008 0.00008 2.17149 A33 2.16976 -0.00000 0.00000 -0.00018 -0.00018 2.16958 A34 1.88442 -0.00000 0.00000 0.00000 0.00000 1.88442 A35 2.20366 0.00000 0.00000 -0.00003 -0.00003 2.20363 A36 2.19509 0.00000 0.00000 0.00003 0.00003 2.19512 A37 2.18502 -0.00000 0.00000 0.00002 0.00002 2.18503 A38 1.88912 -0.00000 0.00000 -0.00001 -0.00001 1.88911 A39 2.20059 0.00000 0.00000 -0.00001 -0.00001 2.20058 A40 2.19302 0.00000 0.00000 0.00003 0.00003 2.19304 A41 2.17351 -0.00000 0.00000 0.00010 0.00010 2.17361 A42 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A43 2.19288 0.00000 0.00000 -0.00001 -0.00001 2.19288 A44 2.20140 -0.00000 0.00000 0.00001 0.00001 2.20141 A45 2.17269 -0.00000 0.00000 -0.00005 -0.00005 2.17264 A46 1.88823 0.00000 0.00000 0.00000 0.00000 1.88823 A47 2.17499 -0.00000 0.00000 0.00003 0.00003 2.17502 A48 2.21988 -0.00000 0.00000 -0.00003 -0.00003 2.21984 A49 2.17494 -0.00000 0.00000 -0.00010 -0.00010 2.17484 A50 2.11118 -0.00001 0.00000 -0.00003 -0.00003 2.11115 A51 2.05663 0.00000 0.00000 0.00002 0.00002 2.05665 A52 2.11517 0.00000 0.00000 0.00001 0.00001 2.11518 A53 1.94116 0.00000 0.00000 -0.00009 -0.00009 1.94107 A54 1.91896 0.00001 0.00000 0.00016 0.00016 1.91911 A55 1.90694 -0.00000 0.00000 -0.00005 -0.00005 1.90689 A56 1.87292 -0.00000 0.00000 -0.00001 -0.00001 1.87291 A57 1.91644 0.00000 0.00000 -0.00003 -0.00003 1.91641 A58 1.90700 -0.00000 0.00000 0.00003 0.00003 1.90702 A59 1.17528 -0.00000 0.00000 -0.00003 -0.00003 1.17525 A60 1.17448 -0.00000 0.00000 -0.00001 -0.00001 1.17447 A61 2.81749 0.00000 0.00000 0.00112 0.00112 2.81862 A62 2.18554 0.00000 0.00000 0.00098 0.00098 2.18652 A63 1.90698 0.00000 0.00000 0.00034 0.00034 1.90733 A64 2.14181 0.00000 0.00000 -0.00048 -0.00048 2.14132 A65 2.73990 -0.00000 0.00000 -0.00096 -0.00096 2.73894 A66 1.17125 -0.00000 0.00000 -0.00001 -0.00001 1.17124 A67 1.17999 -0.00000 0.00000 -0.00001 -0.00001 1.17998 A68 2.18567 0.00000 0.00000 0.00084 0.00084 2.18652 A69 1.92729 0.00000 0.00000 0.00072 0.00072 1.92801 A70 2.18067 0.00000 0.00000 0.00019 0.00019 2.18086 A71 2.78036 0.00000 0.00000 -0.00034 -0.00034 2.78001 A72 2.79722 0.00000 0.00000 0.00058 0.00058 2.79780 A73 1.17071 -0.00000 0.00000 -0.00000 -0.00000 1.17071 A74 1.90720 0.00000 0.00000 0.00012 0.00012 1.90732 A75 2.18079 0.00000 0.00000 0.00008 0.00008 2.18086 A76 2.79721 0.00000 0.00000 -0.00001 -0.00001 2.79720 A77 2.77008 -0.00000 0.00000 0.00006 0.00006 2.77014 A78 2.16259 0.00000 0.00000 0.00010 0.00010 2.16269 A79 2.14200 -0.00000 0.00000 -0.00068 -0.00068 2.14132 A80 2.78054 -0.00000 0.00000 -0.00052 -0.00052 2.78001 A81 2.76997 -0.00000 0.00000 0.00017 0.00016 2.77014 A82 2.14270 -0.00000 0.00000 -0.00022 -0.00022 2.14248 A83 1.87381 -0.00000 0.00000 -0.00060 -0.00060 1.87321 A84 2.74001 -0.00000 0.00000 -0.00107 -0.00107 2.73894 A85 2.79704 0.00000 0.00000 0.00077 0.00076 2.79781 A86 2.16240 0.00000 0.00000 0.00029 0.00029 2.16269 A87 1.87368 0.00000 0.00000 -0.00048 -0.00048 1.87321 A88 2.11497 -0.00000 0.00000 -0.00100 -0.00099 2.11397 A89 1.17529 -0.00000 0.00000 -0.00004 -0.00004 1.17525 A90 1.17449 -0.00000 0.00000 -0.00002 -0.00002 1.17447 A91 1.17127 -0.00000 0.00000 -0.00003 -0.00003 1.17124 A92 1.18001 -0.00000 0.00000 -0.00004 -0.00004 1.17998 A93 1.17072 -0.00000 0.00000 -0.00001 -0.00001 1.17071 D1 -3.06415 -0.00000 0.00000 0.00042 0.00042 -3.06373 D2 0.09925 -0.00000 0.00000 0.00042 0.00042 0.09967 D3 -0.94592 0.00000 0.00000 0.00048 0.00048 -0.94544 D4 2.21749 0.00000 0.00000 0.00048 0.00048 2.21796 D5 1.12610 0.00000 0.00000 0.00050 0.00050 1.12660 D6 -1.99368 0.00000 0.00000 0.00050 0.00050 -1.99318 D7 0.05013 0.00000 0.00000 -0.00007 -0.00007 0.05006 D8 -3.12102 -0.00000 0.00000 -0.00050 -0.00050 -3.12152 D9 1.62836 -0.00000 0.00000 -0.00028 -0.00028 1.62808 D10 -3.11322 0.00000 0.00000 -0.00007 -0.00007 -3.11329 D11 -0.00118 -0.00000 0.00000 -0.00050 -0.00050 -0.00169 D12 -1.53499 -0.00000 0.00000 -0.00029 -0.00029 -1.53527 D13 3.12162 -0.00000 0.00000 -0.00036 -0.00035 3.12126 D14 -0.01585 -0.00000 0.00000 -0.00048 -0.00048 -0.01633 D15 0.00557 -0.00000 0.00000 0.00002 0.00002 0.00559 D16 -3.13190 -0.00000 0.00000 -0.00010 -0.00010 -3.13200 D17 -3.12338 0.00000 0.00000 0.00034 0.00034 -3.12303 D18 0.00462 0.00000 0.00000 0.00027 0.00027 0.00489 D19 -0.00613 0.00000 0.00000 -0.00002 -0.00002 -0.00615 D20 3.12186 -0.00000 0.00000 -0.00009 -0.00009 3.12177 D21 -2.80357 -0.00000 0.00000 0.00007 0.00007 -2.80350 D22 2.72282 0.00000 0.00000 0.00006 0.00006 2.72288 D23 -1.35262 -0.00000 0.00000 -0.00049 -0.00049 -1.35311 D24 -0.74898 0.00000 0.00000 0.00004 0.00004 -0.74894 D25 -0.02558 0.00000 0.00000 -0.00004 -0.00003 -0.02562 D26 0.70917 0.00000 0.00000 0.00025 0.00025 0.70942 D27 1.31045 0.00000 0.00000 0.00092 0.00092 1.31137 D28 -0.00292 0.00000 0.00000 -0.00002 -0.00002 -0.00294 D29 -3.11337 -0.00000 0.00000 -0.00019 -0.00019 -3.11356 D30 3.13457 0.00000 0.00000 0.00010 0.00010 3.13468 D31 0.02413 -0.00000 0.00000 -0.00007 -0.00007 0.02406 D32 -2.75732 0.00000 0.00000 0.00000 0.00000 -2.75732 D33 2.77122 0.00000 0.00000 -0.00002 -0.00002 2.77121 D34 -0.75280 -0.00000 0.00000 -0.00096 -0.00096 -0.75376 D35 -0.00182 -0.00000 0.00000 -0.00072 -0.00071 -0.00253 D36 0.73596 0.00000 0.00000 -0.00035 -0.00035 0.73561 D37 1.37908 0.00000 0.00000 0.00113 0.00113 1.38020 D38 -1.40618 -0.00000 0.00000 -0.00254 -0.00254 -1.40872 D39 -0.00089 0.00000 0.00000 0.00001 0.00001 -0.00089 D40 -3.10962 0.00000 0.00000 0.00012 0.00012 -3.10951 D41 3.10972 0.00000 0.00000 0.00018 0.00018 3.10990 D42 0.00100 0.00000 0.00000 0.00029 0.00029 0.00128 D43 2.76759 0.00000 0.00000 -0.00002 -0.00002 2.76757 D44 -2.74853 0.00000 0.00000 -0.00002 -0.00002 -2.74855 D45 -0.03246 -0.00000 0.00000 -0.00122 -0.00122 -0.03367 D46 0.70669 -0.00000 0.00000 -0.00119 -0.00119 0.70550 D47 1.30219 -0.00000 0.00000 -0.00099 -0.00099 1.30119 D48 -1.37231 -0.00000 0.00000 -0.00147 -0.00147 -1.37378 D49 -0.77381 -0.00000 0.00000 -0.00125 -0.00125 -0.77506 D50 0.00438 -0.00000 0.00000 0.00001 0.00001 0.00438 D51 -3.12317 0.00000 0.00000 0.00009 0.00009 -3.12309 D52 3.11290 -0.00000 0.00000 -0.00010 -0.00010 3.11280 D53 -0.01465 0.00000 0.00000 -0.00002 -0.00002 -0.01467 D54 -2.76571 0.00000 0.00000 -0.00001 -0.00001 -2.76572 D55 2.74857 0.00000 0.00000 0.00001 0.00001 2.74857 D56 0.68511 -0.00000 0.00000 -0.00109 -0.00109 0.68403 D57 1.22366 -0.00000 0.00000 -0.00231 -0.00231 1.22135 D58 -1.28393 0.00000 0.00000 0.00083 0.00083 -1.28311 D59 -0.75326 0.00000 0.00000 -0.00056 -0.00056 -0.75382 D60 -0.04055 -0.00000 0.00000 -0.00087 -0.00087 -0.04142 D61 -2.73925 -0.00000 0.00000 -0.00003 -0.00003 -2.73928 D62 2.78854 -0.00000 0.00000 -0.00001 -0.00001 2.78853 D63 1.29676 -0.00000 0.00000 -0.00098 -0.00098 1.29578 D64 -1.19906 0.00000 0.00000 0.00171 0.00172 -1.19734 D65 -0.67973 0.00000 0.00000 0.00017 0.00017 -0.67957 D66 0.02936 0.00000 0.00000 -0.00024 -0.00024 0.02912 D67 0.74869 -0.00000 0.00000 -0.00029 -0.00029 0.74840 D68 0.00558 -0.00000 0.00000 0.00001 0.00001 0.00558 D69 -3.13203 0.00000 0.00000 0.00002 0.00002 -3.13202 D70 3.12145 -0.00000 0.00000 -0.00023 -0.00023 3.12122 D71 -0.01616 -0.00000 0.00000 -0.00022 -0.00022 -0.01638 D72 -0.00615 0.00000 0.00000 0.00001 0.00001 -0.00614 D73 3.12186 -0.00000 0.00000 -0.00007 -0.00007 3.12179 D74 -3.12323 0.00000 0.00000 0.00024 0.00024 -3.12300 D75 0.00477 0.00000 0.00000 0.00016 0.00016 0.00493 D76 -3.11246 -0.00000 0.00000 -0.00094 -0.00094 -3.11340 D77 0.05097 -0.00000 0.00000 -0.00105 -0.00105 0.04992 D78 -0.00062 -0.00001 0.00000 -0.00121 -0.00121 -0.00183 D79 -3.12037 -0.00001 0.00000 -0.00132 -0.00132 -3.12170 D80 -1.53432 -0.00001 0.00000 -0.00108 -0.00108 -1.53541 D81 1.62911 -0.00001 0.00000 -0.00120 -0.00120 1.62791 D82 -1.35330 0.00000 0.00000 0.00021 0.00021 -1.35309 D83 -0.74916 0.00000 0.00000 0.00024 0.00024 -0.74893 D84 -0.02568 0.00000 0.00000 0.00007 0.00007 -0.02561 D85 0.70916 0.00000 0.00000 0.00026 0.00026 0.70942 D86 1.31080 0.00000 0.00000 0.00057 0.00057 1.31137 D87 -2.80360 -0.00000 0.00000 0.00011 0.00011 -2.80350 D88 2.72279 -0.00000 0.00000 0.00010 0.00010 2.72289 D89 -0.00291 0.00000 0.00000 -0.00002 -0.00002 -0.00293 D90 -3.11341 -0.00000 0.00000 -0.00013 -0.00013 -3.11354 D91 3.13473 -0.00000 0.00000 -0.00003 -0.00003 3.13470 D92 0.02423 -0.00000 0.00000 -0.00015 -0.00015 0.02409 D93 -0.75298 -0.00000 0.00000 -0.00078 -0.00078 -0.75376 D94 -0.00198 -0.00000 0.00000 -0.00055 -0.00055 -0.00253 D95 0.73575 0.00000 0.00000 -0.00014 -0.00014 0.73561 D96 1.37884 0.00000 0.00000 0.00136 0.00136 1.38020 D97 -1.40629 -0.00001 0.00000 -0.00243 -0.00243 -1.40873 D98 -2.75729 -0.00000 0.00000 -0.00003 -0.00003 -2.75733 D99 2.77125 0.00000 0.00000 -0.00005 -0.00005 2.77120 D100 -0.00092 0.00000 0.00000 0.00002 0.00002 -0.00089 D101 -3.10948 -0.00000 0.00000 -0.00001 -0.00001 -3.10949 D102 3.10975 0.00000 0.00000 0.00014 0.00014 3.10989 D103 0.00118 -0.00000 0.00000 0.00011 0.00011 0.00129 D104 -0.03252 -0.00000 0.00000 -0.00116 -0.00116 -0.03368 D105 0.70650 -0.00000 0.00000 -0.00100 -0.00100 0.70550 D106 1.30148 0.00000 0.00000 -0.00028 -0.00028 1.30120 D107 -1.37182 -0.00000 0.00000 -0.00196 -0.00196 -1.37379 D108 -0.77377 -0.00000 0.00000 -0.00129 -0.00129 -0.77507 D109 2.76758 0.00000 0.00000 -0.00001 -0.00001 2.76756 D110 -2.74853 0.00000 0.00000 -0.00002 -0.00002 -2.74855 D111 0.00440 -0.00000 0.00000 -0.00002 -0.00002 0.00438 D112 -3.12316 0.00000 0.00000 0.00006 0.00006 -3.12310 D113 3.11276 0.00000 0.00000 0.00001 0.00001 3.11277 D114 -0.01480 0.00000 0.00000 0.00009 0.00009 -0.01470 D115 0.68523 -0.00000 0.00000 -0.00121 -0.00121 0.68403 D116 1.22352 -0.00000 0.00000 -0.00217 -0.00217 1.22136 D117 -1.28336 0.00000 0.00000 0.00025 0.00025 -1.28311 D118 -0.75302 -0.00000 0.00000 -0.00080 -0.00080 -0.75382 D119 -0.04039 -0.00000 0.00000 -0.00103 -0.00103 -0.04142 D120 -2.76570 0.00000 0.00000 -0.00001 -0.00001 -2.76572 D121 2.74857 0.00000 0.00000 0.00001 0.00001 2.74858 D122 1.29726 -0.00000 0.00000 -0.00148 -0.00148 1.29577 D123 -1.19905 0.00000 0.00000 0.00171 0.00171 -1.19734 D124 -0.67957 0.00000 0.00000 0.00000 0.00000 -0.67957 D125 0.02955 -0.00000 0.00000 -0.00043 -0.00043 0.02912 D126 0.74894 -0.00000 0.00000 -0.00054 -0.00054 0.74840 D127 -2.73921 -0.00000 0.00000 -0.00006 -0.00006 -2.73927 D128 2.78857 -0.00000 0.00000 -0.00003 -0.00003 2.78853 D129 -0.94431 -0.00000 0.00000 -0.00110 -0.00110 -0.94541 D130 1.12770 -0.00000 0.00000 -0.00107 -0.00107 1.12663 D131 -3.06273 -0.00000 0.00000 -0.00097 -0.00097 -3.06370 D132 2.21918 -0.00000 0.00000 -0.00121 -0.00121 2.21796 D133 -1.99200 -0.00000 0.00000 -0.00118 -0.00118 -1.99318 D134 0.10076 -0.00000 0.00000 -0.00108 -0.00108 0.09967 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003628 0.001800 NO RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-9.631838D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4802 -DE/DX = 0.0 ! ! R6 R(2,12) 1.217 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4354 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4316 -DE/DX = 0.0 ! ! R9 R(3,31) 2.074 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4183 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0783 -DE/DX = 0.0 ! ! R12 R(4,31) 2.0776 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4245 -DE/DX = 0.0 ! ! R14 R(5,10) 1.079 -DE/DX = 0.0 ! ! R15 R(5,31) 2.0895 -DE/DX = 0.0 ! ! R16 R(6,7) 1.4165 -DE/DX = 0.0 ! ! R17 R(6,9) 1.0785 -DE/DX = 0.0 ! ! R18 R(6,31) 2.0896 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0777 -DE/DX = 0.0 ! ! R20 R(7,31) 2.0757 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4354 -DE/DX = 0.0 ! ! R22 R(16,20) 1.4316 -DE/DX = 0.0 ! ! R23 R(16,25) 1.4802 -DE/DX = 0.0 ! ! R24 R(16,31) 2.074 -DE/DX = 0.0 ! ! R25 R(17,18) 1.4183 -DE/DX = 0.0 ! ! R26 R(17,24) 1.0783 -DE/DX = 0.0 ! ! R27 R(17,31) 2.0776 -DE/DX = 0.0 ! ! R28 R(18,19) 1.4245 -DE/DX = 0.0 ! ! R29 R(18,23) 1.079 -DE/DX = 0.0 ! ! R30 R(18,31) 2.0895 -DE/DX = 0.0 ! ! R31 R(19,20) 1.4165 -DE/DX = 0.0 ! ! R32 R(19,22) 1.0785 -DE/DX = 0.0 ! ! R33 R(19,31) 2.0896 -DE/DX = 0.0 ! ! R34 R(20,21) 1.0777 -DE/DX = 0.0 ! ! R35 R(20,31) 2.0757 -DE/DX = 0.0 ! ! R36 R(25,26) 1.217 -DE/DX = 0.0 ! ! R37 R(25,27) 1.5154 -DE/DX = 0.0 ! ! R38 R(27,28) 1.0926 -DE/DX = 0.0 ! ! R39 R(27,29) 1.0939 -DE/DX = 0.0 ! ! R40 R(27,30) 1.0881 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.2568 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.2157 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.9567 -DE/DX = 0.0 ! ! A4 A(13,1,14) 109.802 -DE/DX = 0.0 ! ! A5 A(13,1,15) 109.2646 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.3096 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8373 -DE/DX = 0.0 ! ! A8 A(1,2,12) 121.191 -DE/DX = 0.0 ! ! A9 A(3,2,12) 120.9597 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.1583 -DE/DX = 0.0 ! ! A11 A(2,3,7) 124.417 -DE/DX = 0.0 ! ! A12 A(2,3,31) 124.3093 -DE/DX = 0.0 ! ! A13 A(4,3,7) 107.4072 -DE/DX = 0.0 ! ! A14 A(3,4,5) 107.9696 -DE/DX = 0.0 ! ! A15 A(3,4,11) 126.259 -DE/DX = 0.0 ! ! A16 A(5,4,11) 125.7709 -DE/DX = 0.0 ! ! A17 A(11,4,31) 125.1923 -DE/DX = 0.0 ! ! A18 A(4,5,6) 108.2381 -DE/DX = 0.0 ! ! A19 A(4,5,10) 126.084 -DE/DX = 0.0 ! ! A20 A(6,5,10) 125.652 -DE/DX = 0.0 ! ! A21 A(10,5,31) 124.5396 -DE/DX = 0.0 ! ! A22 A(5,6,7) 108.1963 -DE/DX = 0.0 ! ! A23 A(5,6,9) 125.6426 -DE/DX = 0.0 ! ! A24 A(7,6,9) 126.1314 -DE/DX = 0.0 ! ! A25 A(9,6,31) 124.484 -DE/DX = 0.0 ! ! A26 A(3,7,6) 108.1877 -DE/DX = 0.0 ! ! A27 A(3,7,8) 124.6195 -DE/DX = 0.0 ! ! A28 A(6,7,8) 127.1875 -DE/DX = 0.0 ! ! A29 A(8,7,31) 124.6085 -DE/DX = 0.0 ! ! A30 A(17,16,20) 107.4073 -DE/DX = 0.0 ! ! A31 A(17,16,25) 128.158 -DE/DX = 0.0 ! ! A32 A(20,16,25) 124.4172 -DE/DX = 0.0 ! ! A33 A(25,16,31) 124.3077 -DE/DX = 0.0 ! ! A34 A(16,17,18) 107.9695 -DE/DX = 0.0 ! ! A35 A(16,17,24) 126.2589 -DE/DX = 0.0 ! ! A36 A(18,17,24) 125.7711 -DE/DX = 0.0 ! ! A37 A(24,17,31) 125.1931 -DE/DX = 0.0 ! ! A38 A(17,18,19) 108.2381 -DE/DX = 0.0 ! ! A39 A(17,18,23) 126.0838 -DE/DX = 0.0 ! ! A40 A(19,18,23) 125.6521 -DE/DX = 0.0 ! ! A41 A(23,18,31) 124.5389 -DE/DX = 0.0 ! ! A42 A(18,19,20) 108.1962 -DE/DX = 0.0 ! ! A43 A(18,19,22) 125.6427 -DE/DX = 0.0 ! ! A44 A(20,19,22) 126.1313 -DE/DX = 0.0 ! ! A45 A(22,19,31) 124.4832 -DE/DX = 0.0 ! ! A46 A(16,20,19) 108.1877 -DE/DX = 0.0 ! ! A47 A(16,20,21) 124.6194 -DE/DX = 0.0 ! ! A48 A(19,20,21) 127.1876 -DE/DX = 0.0 ! ! A49 A(21,20,31) 124.6093 -DE/DX = 0.0 ! ! A50 A(16,25,26) 120.9598 -DE/DX = 0.0 ! ! A51 A(16,25,27) 117.8372 -DE/DX = 0.0 ! ! A52 A(26,25,27) 121.191 -DE/DX = 0.0 ! ! A53 A(25,27,28) 111.215 -DE/DX = 0.0 ! ! A54 A(25,27,29) 109.9572 -DE/DX = 0.0 ! ! A55 A(25,27,30) 109.2568 -DE/DX = 0.0 ! ! A56 A(28,27,29) 107.3099 -DE/DX = 0.0 ! ! A57 A(28,27,30) 109.8022 -DE/DX = 0.0 ! ! A58 A(29,27,30) 109.2644 -DE/DX = 0.0 ! ! A59 A(3,31,5) 67.3368 -DE/DX = 0.0 ! ! A60 A(3,31,6) 67.2923 -DE/DX = 0.0 ! ! A61 A(3,31,16) 161.4948 -DE/DX = 0.0 ! ! A62 A(3,31,17) 125.2783 -DE/DX = 0.0 ! ! A63 A(3,31,18) 109.2817 -DE/DX = 0.0 ! ! A64 A(3,31,19) 122.6889 -DE/DX = 0.0 ! ! A65 A(3,31,20) 156.9298 -DE/DX = 0.0 ! ! A66 A(4,31,6) 67.107 -DE/DX = 0.0 ! ! A67 A(4,31,7) 67.6078 -DE/DX = 0.0 ! ! A68 A(4,31,16) 125.2782 -DE/DX = 0.0 ! ! A69 A(4,31,17) 110.4666 -DE/DX = 0.0 ! ! A70 A(4,31,18) 124.9543 -DE/DX = 0.0 ! ! A71 A(4,31,19) 159.2831 -DE/DX = 0.0 ! ! A72 A(4,31,20) 160.3023 -DE/DX = 0.0 ! ! A73 A(5,31,7) 67.0767 -DE/DX = 0.0 ! ! A74 A(5,31,16) 109.2815 -DE/DX = 0.0 ! ! A75 A(5,31,17) 124.9541 -DE/DX = 0.0 ! ! A76 A(5,31,18) 160.2676 -DE/DX = 0.0 ! ! A77 A(5,31,19) 158.7171 -DE/DX = 0.0 ! ! A78 A(5,31,20) 123.9129 -DE/DX = 0.0 ! ! A79 A(6,31,16) 122.6887 -DE/DX = 0.0 ! ! A80 A(6,31,17) 159.2829 -DE/DX = 0.0 ! ! A81 A(6,31,18) 158.7172 -DE/DX = 0.0 ! ! A82 A(6,31,19) 122.7551 -DE/DX = 0.0 ! ! A83 A(6,31,20) 107.3268 -DE/DX = 0.0 ! ! A84 A(7,31,16) 156.9296 -DE/DX = 0.0 ! ! A85 A(7,31,17) 160.3025 -DE/DX = 0.0 ! ! A86 A(7,31,18) 123.913 -DE/DX = 0.0 ! ! A87 A(7,31,19) 107.3268 -DE/DX = 0.0 ! ! A88 A(7,31,20) 121.1218 -DE/DX = 0.0 ! ! A89 A(16,31,18) 67.3368 -DE/DX = 0.0 ! ! A90 A(16,31,19) 67.2924 -DE/DX = 0.0 ! ! A91 A(17,31,19) 67.107 -DE/DX = 0.0 ! ! A92 A(17,31,20) 67.6077 -DE/DX = 0.0 ! ! A93 A(18,31,20) 67.0766 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -175.5389 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) 5.7108 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -54.1696 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) 127.08 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 64.5493 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) -114.201 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 2.8683 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -178.85 -DE/DX = 0.0 ! ! D9 D(1,2,3,31) 93.282 -DE/DX = 0.0 ! ! D10 D(12,2,3,4) -178.3783 -DE/DX = 0.0 ! ! D11 D(12,2,3,7) -0.0966 -DE/DX = 0.0 ! ! D12 D(12,2,3,31) -87.9646 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 178.8351 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -0.9356 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 0.3205 -DE/DX = 0.0 ! ! D16 D(7,3,4,11) -179.4501 -DE/DX = 0.0 ! ! D17 D(2,3,7,6) -178.9367 -DE/DX = 0.0 ! ! D18 D(2,3,7,8) 0.28 -DE/DX = 0.0 ! ! D19 D(4,3,7,6) -0.3525 -DE/DX = 0.0 ! ! D20 D(4,3,7,8) 178.8641 -DE/DX = 0.0 ! ! D21 D(2,3,31,5) -160.6287 -DE/DX = 0.0 ! ! D22 D(2,3,31,6) 156.0098 -DE/DX = 0.0 ! ! D23 D(2,3,31,16) -77.5276 -DE/DX = 0.0 ! ! D24 D(2,3,31,17) -42.9109 -DE/DX = 0.0 ! ! D25 D(2,3,31,18) -1.4677 -DE/DX = 0.0 ! ! D26 D(2,3,31,19) 40.6468 -DE/DX = 0.0 ! ! D27 D(2,3,31,20) 75.1361 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.1683 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -178.3937 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 179.6038 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) 1.3783 -DE/DX = 0.0 ! ! D32 D(11,4,31,6) -157.9829 -DE/DX = 0.0 ! ! D33 D(11,4,31,7) 158.7784 -DE/DX = 0.0 ! ! D34 D(11,4,31,16) -43.1871 -DE/DX = 0.0 ! ! D35 D(11,4,31,17) -0.1452 -DE/DX = 0.0 ! ! D36 D(11,4,31,18) 42.1474 -DE/DX = 0.0 ! ! D37 D(11,4,31,19) 79.0799 -DE/DX = 0.0 ! ! D38 D(11,4,31,20) -80.7139 -DE/DX = 0.0 ! ! D39 D(4,5,6,7) -0.051 -DE/DX = 0.0 ! ! D40 D(4,5,6,9) -178.1617 -DE/DX = 0.0 ! ! D41 D(10,5,6,7) 178.1841 -DE/DX = 0.0 ! ! D42 D(10,5,6,9) 0.0734 -DE/DX = 0.0 ! ! D43 D(10,5,31,3) 158.5699 -DE/DX = 0.0 ! ! D44 D(10,5,31,7) -157.4803 -DE/DX = 0.0 ! ! D45 D(10,5,31,16) -1.9294 -DE/DX = 0.0 ! ! D46 D(10,5,31,17) 40.4221 -DE/DX = 0.0 ! ! D47 D(10,5,31,18) 74.5529 -DE/DX = 0.0 ! ! D48 D(10,5,31,19) -78.7116 -DE/DX = 0.0 ! ! D49 D(10,5,31,20) -44.4077 -DE/DX = 0.0 ! ! D50 D(5,6,7,3) 0.2512 -DE/DX = 0.0 ! ! D51 D(5,6,7,8) -178.9396 -DE/DX = 0.0 ! ! D52 D(9,6,7,3) 178.3502 -DE/DX = 0.0 ! ! D53 D(9,6,7,8) -0.8406 -DE/DX = 0.0 ! ! D54 D(9,6,31,3) -158.464 -DE/DX = 0.0 ! ! D55 D(9,6,31,4) 157.4816 -DE/DX = 0.0 ! ! D56 D(9,6,31,16) 39.1918 -DE/DX = 0.0 ! ! D57 D(9,6,31,17) 69.9784 -DE/DX = 0.0 ! ! D58 D(9,6,31,18) -73.5165 -DE/DX = 0.0 ! ! D59 D(9,6,31,19) -43.1909 -DE/DX = 0.0 ! ! D60 D(9,6,31,20) -2.3733 -DE/DX = 0.0 ! ! D61 D(8,7,31,4) -156.949 -DE/DX = 0.0 ! ! D62 D(8,7,31,5) 159.7711 -DE/DX = 0.0 ! ! D63 D(8,7,31,16) 74.2426 -DE/DX = 0.0 ! ! D64 D(8,7,31,17) -68.6025 -DE/DX = 0.0 ! ! D65 D(8,7,31,18) -38.9363 -DE/DX = 0.0 ! ! D66 D(8,7,31,19) 1.6685 -DE/DX = 0.0 ! ! D67 D(8,7,31,20) 42.8803 -DE/DX = 0.0 ! ! D68 D(20,16,17,18) 0.3199 -DE/DX = 0.0 ! ! D69 D(20,16,17,24) -179.4514 -DE/DX = 0.0 ! ! D70 D(25,16,17,18) 178.8329 -DE/DX = 0.0 ! ! D71 D(25,16,17,24) -0.9384 -DE/DX = 0.0 ! ! D72 D(17,16,20,19) -0.352 -DE/DX = 0.0 ! ! D73 D(17,16,20,21) 178.8652 -DE/DX = 0.0 ! ! D74 D(25,16,20,19) -178.9346 -DE/DX = 0.0 ! ! D75 D(25,16,20,21) 0.2826 -DE/DX = 0.0 ! ! D76 D(17,16,25,26) -178.3849 -DE/DX = 0.0 ! ! D77 D(17,16,25,27) 2.8601 -DE/DX = 0.0 ! ! D78 D(20,16,25,26) -0.105 -DE/DX = 0.0 ! ! D79 D(20,16,25,27) -178.86 -DE/DX = 0.0 ! ! D80 D(31,16,25,26) -87.9724 -DE/DX = 0.0 ! ! D81 D(31,16,25,27) 93.2726 -DE/DX = 0.0 ! ! D82 D(25,16,31,3) -77.5265 -DE/DX = 0.0 ! ! D83 D(25,16,31,4) -42.9104 -DE/DX = 0.0 ! ! D84 D(25,16,31,5) -1.4674 -DE/DX = 0.0 ! ! D85 D(25,16,31,6) 40.647 -DE/DX = 0.0 ! ! D86 D(25,16,31,7) 75.1361 -DE/DX = 0.0 ! ! D87 D(25,16,31,18) -160.6284 -DE/DX = 0.0 ! ! D88 D(25,16,31,19) 156.01 -DE/DX = 0.0 ! ! D89 D(16,17,18,19) -0.1679 -DE/DX = 0.0 ! ! D90 D(16,17,18,23) -178.3927 -DE/DX = 0.0 ! ! D91 D(24,17,18,19) 179.6049 -DE/DX = 0.0 ! ! D92 D(24,17,18,23) 1.38 -DE/DX = 0.0 ! ! D93 D(24,17,31,3) -43.1871 -DE/DX = 0.0 ! ! D94 D(24,17,31,4) -0.1451 -DE/DX = 0.0 ! ! D95 D(24,17,31,5) 42.1474 -DE/DX = 0.0 ! ! D96 D(24,17,31,6) 79.0799 -DE/DX = 0.0 ! ! D97 D(24,17,31,7) -80.7141 -DE/DX = 0.0 ! ! D98 D(24,17,31,19) -157.9831 -DE/DX = 0.0 ! ! D99 D(24,17,31,20) 158.7782 -DE/DX = 0.0 ! ! D100 D(17,18,19,20) -0.051 -DE/DX = 0.0 ! ! D101 D(17,18,19,22) -178.1607 -DE/DX = 0.0 ! ! D102 D(23,18,19,20) 178.1834 -DE/DX = 0.0 ! ! D103 D(23,18,19,22) 0.0738 -DE/DX = 0.0 ! ! D104 D(23,18,31,3) -1.9296 -DE/DX = 0.0 ! ! D105 D(23,18,31,4) 40.4221 -DE/DX = 0.0 ! ! D106 D(23,18,31,5) 74.5531 -DE/DX = 0.0 ! ! D107 D(23,18,31,6) -78.7122 -DE/DX = 0.0 ! ! D108 D(23,18,31,7) -44.408 -DE/DX = 0.0 ! ! D109 D(23,18,31,16) 158.5697 -DE/DX = 0.0 ! ! D110 D(23,18,31,20) -157.4805 -DE/DX = 0.0 ! ! D111 D(18,19,20,16) 0.2509 -DE/DX = 0.0 ! ! D112 D(18,19,20,21) -178.9405 -DE/DX = 0.0 ! ! D113 D(22,19,20,16) 178.3488 -DE/DX = 0.0 ! ! D114 D(22,19,20,21) -0.8425 -DE/DX = 0.0 ! ! D115 D(22,19,31,3) 39.1918 -DE/DX = 0.0 ! ! D116 D(22,19,31,4) 69.9786 -DE/DX = 0.0 ! ! D117 D(22,19,31,5) -73.5168 -DE/DX = 0.0 ! ! D118 D(22,19,31,6) -43.1909 -DE/DX = 0.0 ! ! D119 D(22,19,31,7) -2.3733 -DE/DX = 0.0 ! ! D120 D(22,19,31,16) -158.4638 -DE/DX = 0.0 ! ! D121 D(22,19,31,17) 157.4818 -DE/DX = 0.0 ! ! D122 D(21,20,31,3) 74.2424 -DE/DX = 0.0 ! ! D123 D(21,20,31,4) -68.6024 -DE/DX = 0.0 ! ! D124 D(21,20,31,5) -38.9363 -DE/DX = 0.0 ! ! D125 D(21,20,31,6) 1.6685 -DE/DX = 0.0 ! ! D126 D(21,20,31,7) 42.8803 -DE/DX = 0.0 ! ! D127 D(21,20,31,17) -156.9488 -DE/DX = 0.0 ! ! D128 D(21,20,31,18) 159.7713 -DE/DX = 0.0 ! ! D129 D(16,25,27,28) -54.1682 -DE/DX = 0.0 ! ! D130 D(16,25,27,29) 64.551 -DE/DX = 0.0 ! ! D131 D(16,25,27,30) -175.5372 -DE/DX = 0.0 ! ! D132 D(26,25,27,28) 127.0799 -DE/DX = 0.0 ! ! D133 D(26,25,27,29) -114.201 -DE/DX = 0.0 ! ! D134 D(26,25,27,30) 5.7109 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.120315D+01 0.305811D+01 0.102008D+02 x 0.237057D+00 0.602538D+00 0.200985D+01 y -0.300952D-02 -0.764945D-02 -0.255158D-01 z -0.117956D+01 -0.299815D+01 -0.100008D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.180342D+03 0.267240D+02 0.297344D+02 aniso 0.525930D+02 0.779348D+01 0.867141D+01 xx 0.198076D+03 0.293519D+02 0.326583D+02 yx 0.232560D+02 0.344618D+01 0.383440D+01 yy 0.179919D+03 0.266613D+02 0.296647D+02 zx 0.726218D+01 0.107614D+01 0.119737D+01 zy 0.461059D+01 0.683219D+00 0.760184D+00 zz 0.163031D+03 0.241587D+02 0.268802D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.21395218 0.14684411 -0.13731001 6 0.39978093 0.03949498 -2.93247348 6 3.09522439 0.06412157 -3.67979844 6 5.28010423 0.07233451 -2.07236204 6 7.45691060 0.04638928 -3.63569159 6 6.64967109 0.01460313 -6.20347809 6 3.97301474 0.01848222 -6.23836971 1 2.76326322 -0.03055049 -7.87586355 1 7.87266169 -0.06279146 -7.83207407 1 9.39300090 -0.00131919 -2.99792101 1 5.27713015 0.08754420 -0.03465376 8 -1.26661263 -0.02081490 -4.51636044 1 -2.24604181 -0.03531705 0.11830786 1 0.75841882 -1.35099368 0.89914814 1 0.41413969 1.95013794 0.65427364 6 7.39083347 -6.36932608 -3.67677680 6 5.20604965 -6.37570303 -2.06920939 6 3.02916256 -6.35106028 -3.63247530 6 3.83625947 -6.32192884 -6.20032324 6 6.51291840 -6.32610447 -6.23535662 1 7.72262815 -6.27881313 -7.87293359 1 2.61320078 -6.24578041 -7.82892831 1 1.09311178 -6.30256291 -2.99464470 1 5.20907633 -6.38913278 -0.03149483 6 10.08637142 -6.34390066 -2.92969302 8 11.75265892 -6.28389906 -4.51370627 6 10.70036418 -6.45025520 -0.13453784 1 9.72548462 -4.95428815 0.90221985 1 10.07534246 -8.25480787 0.65665337 1 12.73215615 -6.26485624 0.12109322 26 5.24319541 -3.15282216 -4.31062296 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.120315D+01 0.305811D+01 0.102008D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.120315D+01 0.305811D+01 0.102008D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.180342D+03 0.267240D+02 0.297344D+02 aniso 0.525930D+02 0.779348D+01 0.867141D+01 xx 0.199533D+03 0.295678D+02 0.328986D+02 yx -0.237038D+02 -0.351254D+01 -0.390822D+01 yy 0.179908D+03 0.266596D+02 0.296628D+02 zx 0.119081D-01 0.176460D-02 0.196338D-02 zy -0.160669D-01 -0.238086D-02 -0.264907D-02 zz 0.161586D+03 0.239446D+02 0.266419D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C14H14Fe1O2\BESSELMAN\2 6-Dec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C14H14O2Fe UW-Bootcamp diacetylferrocene\\0,1\C,-0. 125335029,-0.0775527358,0.0491236945\C,-0.0983475997,-0.0169655143,1.5 631089785\C,1.222137204,-0.0286531292,2.2318922497\C,2.5232576995,-0.0 34839192,1.6257648808\C,3.4895985607,-0.018753618,2.6637513067\C,2.803 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I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 18 hours 41 minutes 40.1 seconds. Elapsed time: 0 days 1 hours 33 minutes 33.5 seconds. File lengths (MBytes): RWF= 878 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 26 01:49:04 2021.