Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672914/Gau-24317.inp" -scrdir="/scratch/webmo-13362/672914/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24318. 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; ------------------------------------- C12H12OFe UW-Bootcamp acetylferrocene ------------------------------------- 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 1 A10 3 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 5 B15 4 A14 3 D13 0 C 16 B16 5 A15 4 D14 0 C 17 B17 16 A16 5 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 H 16 B24 17 A23 18 D22 0 Fe 5 B25 4 A24 3 D23 0 Variables: B1 1.54 B2 1.54 B3 1.423 B4 1.423 B5 1.423 B6 1.423 B7 1.0787 B8 1.0787 B9 1.0787 B10 1.0787 B11 1.275 B12 1.09 B13 1.09 B14 1.09 B15 3.4112 B16 1.423 B17 1.423 B18 1.423 B19 1.423 B20 1.0787 B21 1.0787 B22 1.0787 B23 1.0787 B24 1.0787 B25 2.27595 A1 120. A2 125.99211 A3 108.00001 A4 107.99998 A5 108.00001 A6 125.99211 A7 125.99209 A8 125.99211 A9 125.99207 A10 120. A11 109.47122 A12 109.47122 A13 109.47122 A14 84.70846 A15 90.68549 A16 107.99998 A17 108.00001 A18 107.99998 A19 125.99207 A20 125.99211 A21 125.99209 A22 125.99211 A23 125.99207 A24 54.01278 D1 0. D2 178.62027 D3 0. D4 0. D5 178.62027 D6 178.62027 D7 -178.62027 D8 178.62027 D9 180. D10 -180. D11 -60. D12 60. D13 -89.23389 D14 -27.43114 D15 95.61151 D16 0. D17 0. D18 -178.62027 D19 -178.62027 D20 -178.62027 D21 -178.62027 D22 178.62027 D23 -67.71294 3 tetrahedral angles replaced. Add virtual bond connecting atoms Fe26 and C3 Dist= 3.59D+00. Add virtual bond connecting atoms Fe26 and C4 Dist= 3.48D+00. Add virtual bond connecting atoms Fe26 and C16 Dist= 3.94D+00. Add virtual bond connecting atoms Fe26 and C17 Dist= 3.94D+00. Add virtual bond connecting atoms Fe26 and C18 Dist= 3.94D+00. Add virtual bond connecting atoms Fe26 and C19 Dist= 3.94D+00. Add virtual bond connecting atoms Fe26 and C20 Dist= 3.94D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,13) 1.09 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,12) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.423 estimate D2E/DX2 ! ! R8 R(3,7) 1.423 estimate D2E/DX2 ! ! R9 R(3,26) 1.8996 estimate D2E/DX2 ! ! R10 R(4,5) 1.423 estimate D2E/DX2 ! ! R11 R(4,11) 1.0787 estimate D2E/DX2 ! ! R12 R(4,26) 1.8436 estimate D2E/DX2 ! ! R13 R(5,6) 1.423 estimate D2E/DX2 ! ! R14 R(5,10) 1.0787 estimate D2E/DX2 ! ! R15 R(6,7) 1.423 estimate D2E/DX2 ! ! R16 R(6,9) 1.0787 estimate D2E/DX2 ! ! R17 R(7,8) 1.0787 estimate D2E/DX2 ! ! R18 R(16,17) 1.423 estimate D2E/DX2 ! ! R19 R(16,20) 1.423 estimate D2E/DX2 ! ! R20 R(16,25) 1.0787 estimate D2E/DX2 ! ! R21 R(16,26) 2.0824 estimate D2E/DX2 ! ! R22 R(17,18) 1.423 estimate D2E/DX2 ! ! R23 R(17,24) 1.0787 estimate D2E/DX2 ! ! R24 R(17,26) 2.0824 estimate D2E/DX2 ! ! R25 R(18,19) 1.423 estimate D2E/DX2 ! ! R26 R(18,23) 1.0787 estimate D2E/DX2 ! ! R27 R(18,26) 2.0824 estimate D2E/DX2 ! ! R28 R(19,20) 1.423 estimate D2E/DX2 ! ! R29 R(19,22) 1.0787 estimate D2E/DX2 ! ! R30 R(19,26) 2.0824 estimate D2E/DX2 ! ! R31 R(20,21) 1.0787 estimate D2E/DX2 ! ! R32 R(20,26) 2.0824 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,12) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,12) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 125.9921 estimate D2E/DX2 ! ! A11 A(2,3,7) 125.9921 estimate D2E/DX2 ! ! A12 A(2,3,26) 110.6113 estimate D2E/DX2 ! ! A13 A(4,3,7) 108.0 estimate D2E/DX2 ! ! A14 A(7,3,26) 88.7912 estimate D2E/DX2 ! ! A15 A(3,4,5) 108.0 estimate D2E/DX2 ! ! A16 A(3,4,11) 125.9921 estimate D2E/DX2 ! ! A17 A(5,4,11) 125.9921 estimate D2E/DX2 ! ! A18 A(5,4,26) 87.3373 estimate D2E/DX2 ! ! A19 A(11,4,26) 108.4044 estimate D2E/DX2 ! ! A20 A(4,5,6) 108.0 estimate D2E/DX2 ! ! A21 A(4,5,10) 125.9921 estimate D2E/DX2 ! ! A22 A(6,5,10) 125.9921 estimate D2E/DX2 ! ! A23 A(5,6,7) 108.0 estimate D2E/DX2 ! ! A24 A(5,6,9) 125.9921 estimate D2E/DX2 ! ! A25 A(7,6,9) 125.9921 estimate D2E/DX2 ! ! A26 A(3,7,6) 108.0 estimate D2E/DX2 ! ! A27 A(3,7,8) 125.9921 estimate D2E/DX2 ! ! A28 A(6,7,8) 125.9921 estimate D2E/DX2 ! ! A29 A(17,16,20) 108.0 estimate D2E/DX2 ! ! A30 A(17,16,25) 125.9921 estimate D2E/DX2 ! ! A31 A(20,16,25) 125.9921 estimate D2E/DX2 ! ! A32 A(25,16,26) 124.4244 estimate D2E/DX2 ! ! A33 A(16,17,18) 108.0 estimate D2E/DX2 ! ! A34 A(16,17,24) 125.9921 estimate D2E/DX2 ! ! A35 A(18,17,24) 125.9921 estimate D2E/DX2 ! ! A36 A(24,17,26) 124.4244 estimate D2E/DX2 ! ! A37 A(17,18,19) 108.0 estimate D2E/DX2 ! ! A38 A(17,18,23) 125.9921 estimate D2E/DX2 ! ! A39 A(19,18,23) 125.9921 estimate D2E/DX2 ! ! A40 A(23,18,26) 124.4244 estimate D2E/DX2 ! ! A41 A(18,19,20) 108.0 estimate D2E/DX2 ! ! A42 A(18,19,22) 125.9921 estimate D2E/DX2 ! ! A43 A(20,19,22) 125.9921 estimate D2E/DX2 ! ! A44 A(22,19,26) 124.4244 estimate D2E/DX2 ! ! A45 A(16,20,19) 108.0 estimate D2E/DX2 ! ! A46 A(16,20,21) 125.9921 estimate D2E/DX2 ! ! A47 A(19,20,21) 125.9921 estimate D2E/DX2 ! ! A48 A(21,20,26) 124.4244 estimate D2E/DX2 ! ! A49 A(3,26,17) 151.088 estimate D2E/DX2 ! ! A50 A(3,26,18) 126.0723 estimate D2E/DX2 ! ! A51 A(3,26,19) 120.6156 estimate D2E/DX2 ! ! A52 A(3,26,20) 138.3038 estimate D2E/DX2 ! ! A53 A(4,26,16) 130.9334 estimate D2E/DX2 ! ! A54 A(4,26,17) 117.8613 estimate D2E/DX2 ! ! A55 A(4,26,18) 129.7226 estimate D2E/DX2 ! ! A56 A(4,26,19) 158.9167 estimate D2E/DX2 ! ! A57 A(4,26,20) 160.5643 estimate D2E/DX2 ! ! A58 A(16,26,18) 67.123 estimate D2E/DX2 ! ! A59 A(16,26,19) 67.123 estimate D2E/DX2 ! ! A60 A(17,26,19) 67.123 estimate D2E/DX2 ! ! A61 A(17,26,20) 67.123 estimate D2E/DX2 ! ! A62 A(18,26,20) 67.123 estimate D2E/DX2 ! ! A63 L(3,26,16,19,-1) 187.7386 estimate D2E/DX2 ! ! A64 L(3,26,16,19,-2) 167.7832 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,12) 0.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(14,1,2,12) 120.0 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(15,1,2,12) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 178.3781 estimate D2E/DX2 ! ! D9 D(1,2,3,26) 74.1775 estimate D2E/DX2 ! ! D10 D(12,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(12,2,3,7) -1.6219 estimate D2E/DX2 ! ! D12 D(12,2,3,26) -105.8225 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 178.6203 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 0.0 estimate D2E/DX2 ! ! D15 D(7,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(7,3,4,11) -178.6203 estimate D2E/DX2 ! ! D17 D(2,3,7,6) -178.6203 estimate D2E/DX2 ! ! D18 D(2,3,7,8) 0.0 estimate D2E/DX2 ! ! D19 D(4,3,7,6) 0.0 estimate D2E/DX2 ! ! D20 D(4,3,7,8) 178.6203 estimate D2E/DX2 ! ! D21 D(26,3,7,6) -63.7948 estimate D2E/DX2 ! ! D22 D(26,3,7,8) 114.8255 estimate D2E/DX2 ! ! D23 D(2,3,26,17) -58.4573 estimate D2E/DX2 ! ! D24 D(2,3,26,18) -8.4424 estimate D2E/DX2 ! ! D25 D(2,3,26,19) 39.4233 estimate D2E/DX2 ! ! D26 D(2,3,26,20) 86.9896 estimate D2E/DX2 ! ! D27 D(7,3,26,17) 173.2216 estimate D2E/DX2 ! ! D28 D(7,3,26,18) -136.7634 estimate D2E/DX2 ! ! D29 D(7,3,26,19) -88.8977 estimate D2E/DX2 ! ! D30 D(7,3,26,20) -41.3314 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D32 D(3,4,5,10) -178.6203 estimate D2E/DX2 ! ! D33 D(11,4,5,6) 178.6203 estimate D2E/DX2 ! ! D34 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D35 D(26,4,5,6) 67.7129 estimate D2E/DX2 ! ! D36 D(26,4,5,10) -110.9073 estimate D2E/DX2 ! ! D37 D(5,4,26,16) 52.3757 estimate D2E/DX2 ! ! D38 D(5,4,26,17) 98.8064 estimate D2E/DX2 ! ! D39 D(5,4,26,18) 145.3305 estimate D2E/DX2 ! ! D40 D(5,4,26,19) -162.6412 estimate D2E/DX2 ! ! D41 D(5,4,26,20) -1.3647 estimate D2E/DX2 ! ! D42 D(11,4,26,16) -74.8206 estimate D2E/DX2 ! ! D43 D(11,4,26,17) -28.3899 estimate D2E/DX2 ! ! D44 D(11,4,26,18) 18.1342 estimate D2E/DX2 ! ! D45 D(11,4,26,19) 70.1625 estimate D2E/DX2 ! ! D46 D(11,4,26,20) -128.5609 estimate D2E/DX2 ! ! D47 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D48 D(4,5,6,9) -178.6203 estimate D2E/DX2 ! ! D49 D(10,5,6,7) 178.6203 estimate D2E/DX2 ! ! D50 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D51 D(5,6,7,3) 0.0 estimate D2E/DX2 ! ! D52 D(5,6,7,8) -178.6203 estimate D2E/DX2 ! ! D53 D(9,6,7,3) 178.6203 estimate D2E/DX2 ! ! D54 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D55 D(20,16,17,18) 0.0 estimate D2E/DX2 ! ! D56 D(20,16,17,24) -178.6203 estimate D2E/DX2 ! ! D57 D(25,16,17,18) 178.6203 estimate D2E/DX2 ! ! D58 D(25,16,17,24) 0.0 estimate D2E/DX2 ! ! D59 D(17,16,20,19) 0.0 estimate D2E/DX2 ! ! D60 D(17,16,20,21) 178.6203 estimate D2E/DX2 ! ! D61 D(25,16,20,19) -178.6203 estimate D2E/DX2 ! ! D62 D(25,16,20,21) 0.0 estimate D2E/DX2 ! ! D63 D(25,16,26,4) -34.7137 estimate D2E/DX2 ! ! D64 D(25,16,26,18) -158.2326 estimate D2E/DX2 ! ! D65 D(25,16,26,19) 158.2327 estimate D2E/DX2 ! ! D66 D(16,17,18,19) 0.0 estimate D2E/DX2 ! ! D67 D(16,17,18,23) -178.6203 estimate D2E/DX2 ! ! D68 D(24,17,18,19) 178.6203 estimate D2E/DX2 ! ! D69 D(24,17,18,23) 0.0 estimate D2E/DX2 ! ! D70 D(24,17,26,3) -45.9394 estimate D2E/DX2 ! ! D71 D(24,17,26,4) -0.9444 estimate D2E/DX2 ! ! D72 D(24,17,26,19) -158.2327 estimate D2E/DX2 ! ! D73 D(24,17,26,20) 158.2327 estimate D2E/DX2 ! ! D74 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D75 D(17,18,19,22) -178.6203 estimate D2E/DX2 ! ! D76 D(23,18,19,20) 178.6203 estimate D2E/DX2 ! ! D77 D(23,18,19,22) 0.0 estimate D2E/DX2 ! ! D78 D(23,18,26,3) -24.1822 estimate D2E/DX2 ! ! D79 D(23,18,26,4) 33.2054 estimate D2E/DX2 ! ! D80 D(23,18,26,16) 158.2327 estimate D2E/DX2 ! ! D81 D(23,18,26,20) -158.2327 estimate D2E/DX2 ! ! D82 D(18,19,20,16) 0.0 estimate D2E/DX2 ! ! D83 D(18,19,20,21) -178.6203 estimate D2E/DX2 ! ! D84 D(22,19,20,16) 178.6203 estimate D2E/DX2 ! ! D85 D(22,19,20,21) 0.0 estimate D2E/DX2 ! ! D86 D(22,19,26,3) 9.5505 estimate D2E/DX2 ! ! D87 D(22,19,26,4) 49.835 estimate D2E/DX2 ! ! D88 D(22,19,26,16) -158.2327 estimate D2E/DX2 ! ! D89 D(22,19,26,17) 158.2327 estimate D2E/DX2 ! ! D90 D(21,20,26,3) 39.0818 estimate D2E/DX2 ! ! D91 D(21,20,26,4) -49.0506 estimate D2E/DX2 ! ! D92 D(21,20,26,17) -158.2327 estimate D2E/DX2 ! ! D93 D(21,20,26,18) 158.2326 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= 156 maximum allowed number of steps= 156. 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 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 2.633578 0.000000 1.731033 5 6 0 3.585741 0.032587 2.788042 6 6 0 2.874309 0.052727 4.020277 7 6 0 1.482459 0.032587 3.724831 8 1 0 0.680838 0.061620 4.446042 9 1 0 3.312773 0.099704 5.004719 10 1 0 4.658063 0.061620 2.674611 11 1 0 2.857561 -0.000000 0.675848 12 8 0 -1.104182 0.000000 2.177500 13 1 0 -1.027662 0.000000 -0.363333 14 1 0 0.513831 0.889981 -0.363333 15 1 0 0.513831 -0.889981 -0.363333 16 6 0 3.308218 3.421099 2.510047 17 6 0 2.954657 3.296659 1.137294 18 6 0 1.534669 3.311368 1.045858 19 6 0 1.010630 3.444898 2.362101 20 6 0 2.106744 3.512715 3.267019 21 1 0 2.038472 3.594585 4.340434 22 1 0 -0.034237 3.466344 2.629269 23 1 0 0.956702 3.213844 0.140305 24 1 0 3.641844 3.186032 0.313206 25 1 0 4.310414 3.421342 2.909029 26 26 0 2.155207 1.710671 2.224515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.151541 2.640498 1.423004 0.000000 5 C 4.542222 3.796868 2.302470 1.423005 0.000000 6 C 4.942374 3.796868 2.302470 2.302470 1.423005 7 C 4.009128 2.640498 1.423005 2.302470 2.302470 8 H 4.498291 2.985367 2.234429 3.344886 3.344887 9 H 6.002634 4.794652 3.344886 3.344886 2.234429 10 H 5.371675 4.794652 3.344886 2.234429 1.078696 11 H 2.936397 2.985367 2.234428 1.078695 2.234428 12 O 2.441460 1.275000 2.441460 3.764331 4.729609 13 H 1.090000 2.163046 3.566881 4.217944 5.587102 14 H 1.090000 2.163046 2.934438 3.109946 4.483628 15 H 1.090000 2.163046 2.934438 3.109946 4.496546 16 C 5.380387 4.856873 3.955091 3.572943 3.411204 17 C 4.570711 4.445237 3.856264 3.365053 3.711793 18 C 3.796602 3.683007 3.550156 3.555590 4.241757 19 C 4.297466 3.683007 3.460404 3.859991 4.296101 20 C 5.239366 4.445237 3.721919 3.869881 3.811580 21 H 5.992978 4.991878 4.188131 4.481536 4.182319 22 H 4.350835 3.633624 3.740143 4.465379 4.992007 23 H 3.356152 3.633624 3.895958 3.958678 4.903342 24 H 4.848909 4.991878 4.411985 3.630101 4.009012 25 H 6.224766 5.670934 4.574426 3.988112 3.467485 26 Fe 3.538330 2.835467 1.899635 1.843572 2.275952 6 7 8 9 10 6 C 0.000000 7 C 1.423005 0.000000 8 H 2.234429 1.078696 0.000000 9 H 1.078696 2.234429 2.690847 0.000000 10 H 2.234429 3.344887 4.353882 2.690847 0.000000 11 H 3.344886 3.344886 4.353881 4.353881 2.690847 12 O 4.384860 3.014300 2.887278 5.245246 5.783977 13 H 5.868918 4.797380 5.104200 6.904006 6.446733 14 H 5.048652 4.287942 4.883048 6.105293 5.204800 15 H 5.067208 4.301448 4.905459 6.134292 5.225831 16 C 3.716854 4.036225 4.683727 4.153923 3.624260 17 C 4.340639 4.417792 5.155923 5.030482 3.966158 18 C 4.610916 4.234386 4.780286 5.398983 4.792628 19 C 4.210662 3.704527 3.987247 4.844958 4.984776 20 C 3.623269 3.565195 3.915783 4.015315 4.332463 21 H 3.653202 3.657315 3.786313 3.778798 4.703091 22 H 4.695458 3.910411 3.924811 5.308437 5.797575 23 H 5.359484 4.821374 5.343406 6.237906 5.482636 24 H 4.914171 5.123118 5.967398 5.625300 4.046094 25 H 3.826858 4.488489 5.179186 4.052220 3.385786 26 Fe 2.547675 2.349363 3.135015 3.415364 3.030881 11 12 13 14 15 11 H 0.000000 12 O 4.236788 0.000000 13 H 4.021798 2.541985 0.000000 14 H 2.713860 3.140998 1.779963 0.000000 15 H 2.713860 3.140998 1.779963 1.779963 0.000000 16 C 3.907851 5.593191 6.225760 4.740409 5.886453 17 C 3.330214 5.331432 5.383188 3.741873 5.073211 18 C 3.584983 4.382842 4.417750 2.981785 4.547446 19 C 4.256985 4.046459 4.842514 3.768607 5.144509 20 C 4.429115 4.882240 5.945009 4.753479 5.924573 21 H 5.198186 5.241718 6.666907 5.636031 6.675425 22 H 4.918728 3.655738 4.685948 3.986689 5.313532 23 H 3.772117 4.327378 3.810531 2.418703 4.158265 24 H 3.301122 6.012583 5.693223 3.938784 5.182283 25 H 4.336296 6.446594 7.135054 5.615175 6.611347 26 Fe 2.412067 3.681335 4.444548 3.172476 4.019262 16 17 18 19 20 16 C 0.000000 17 C 1.423005 0.000000 18 C 2.302470 1.423005 0.000000 19 C 2.302470 2.302470 1.423005 0.000000 20 C 1.423004 2.302470 2.302470 1.423005 0.000000 21 H 2.234428 3.344886 3.344886 2.234428 1.078695 22 H 3.344886 3.344887 2.234429 1.078696 2.234429 23 H 3.344886 2.234429 1.078696 2.234429 3.344886 24 H 2.234429 1.078696 2.234429 3.344887 3.344886 25 H 1.078695 2.234428 3.344886 3.344886 2.234428 26 Fe 2.082433 2.082433 2.082433 2.082433 2.082433 21 22 23 24 25 21 H 0.000000 22 H 2.690847 0.000000 23 H 4.353881 2.690847 0.000000 24 H 4.353881 4.353882 2.690847 0.000000 25 H 2.690846 4.353881 4.353881 2.690847 0.000000 26 Fe 2.835467 2.835468 2.835468 2.835468 2.835467 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554745 -1.437845 -1.053974 2 6 0 2.264734 -0.500036 0.132621 3 6 0 1.290701 0.680385 -0.039039 4 6 0 0.591703 1.021308 -1.230724 5 6 0 -0.224002 2.153842 -0.953351 6 6 0 -0.029137 2.512862 0.409761 7 6 0 0.907001 1.602216 0.974837 8 1 0 1.247402 1.596703 1.998400 9 1 0 -0.522799 3.318701 0.929863 10 1 0 -0.891281 2.639807 -1.647729 11 1 0 0.651185 0.498230 -2.172231 12 8 0 2.831049 -0.700900 1.257149 13 1 0 3.261972 -2.207360 -0.744494 14 1 0 1.627065 -1.907371 -1.381168 15 1 0 2.980467 -0.862579 -1.876124 16 6 0 -2.575609 -0.152474 -0.066125 17 6 0 -2.002698 -1.104017 -0.955666 18 6 0 -1.113986 -1.925894 -0.207567 19 6 0 -1.137642 -1.482299 1.144322 20 6 0 -2.040976 -0.386265 1.231738 21 1 0 -2.262932 0.182931 2.120746 22 1 0 -0.554764 -1.889626 1.955446 23 1 0 -0.510031 -2.728447 -0.600925 24 1 0 -2.190552 -1.174310 -2.015550 25 1 0 -3.273904 0.625021 -0.333464 26 26 0 -0.504585 0.062492 -0.100422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0010734 0.6914498 0.5497342 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1252.0512400257 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.21D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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 11 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1803.53969920 A.U. after 22 cycles NFock= 22 Conv=0.66D-08 -V/T= 2.0020 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -256.02629 -29.97010 -25.85843 -25.83901 -25.83611 Alpha occ. eigenvalues -- -19.09526 -10.26454 -10.20607 -10.20150 -10.19995 Alpha occ. eigenvalues -- -10.19386 -10.19232 -10.19095 -10.18881 -10.18663 Alpha occ. eigenvalues -- -10.18512 -10.17545 -10.17131 -3.41231 -2.21917 Alpha occ. eigenvalues -- -2.17324 -2.16882 -0.99762 -0.90764 -0.89384 Alpha occ. eigenvalues -- -0.75582 -0.72840 -0.72807 -0.72625 -0.71848 Alpha occ. eigenvalues -- -0.59604 -0.56703 -0.55921 -0.55776 -0.55292 Alpha occ. eigenvalues -- -0.54332 -0.49256 -0.44666 -0.43933 -0.42714 Alpha occ. eigenvalues -- -0.42480 -0.42058 -0.41690 -0.41635 -0.40338 Alpha occ. eigenvalues -- -0.39521 -0.39428 -0.38617 -0.38384 -0.38021 Alpha occ. eigenvalues -- -0.34208 -0.28987 -0.28280 -0.27755 -0.26179 Alpha occ. eigenvalues -- -0.24763 -0.22536 -0.21194 -0.20880 Alpha virt. eigenvalues -- -0.06138 -0.05717 -0.03018 -0.01611 0.00692 Alpha virt. eigenvalues -- 0.01359 0.01516 0.02790 0.02883 0.03344 Alpha virt. eigenvalues -- 0.03701 0.03746 0.03939 0.04229 0.04652 Alpha virt. eigenvalues -- 0.05435 0.06279 0.06324 0.06643 0.07194 Alpha virt. eigenvalues -- 0.07316 0.07756 0.08027 0.09174 0.09953 Alpha virt. eigenvalues -- 0.10376 0.10703 0.11218 0.11541 0.11754 Alpha virt. eigenvalues -- 0.12654 0.13395 0.13913 0.13933 0.14666 Alpha virt. eigenvalues -- 0.14810 0.15426 0.15726 0.16258 0.16418 Alpha virt. eigenvalues -- 0.17016 0.17038 0.17437 0.17563 0.17796 Alpha virt. eigenvalues -- 0.18376 0.18549 0.19207 0.19350 0.19671 Alpha virt. eigenvalues -- 0.20662 0.20938 0.20990 0.21236 0.21633 Alpha virt. eigenvalues -- 0.21896 0.22146 0.22787 0.23076 0.23210 Alpha virt. eigenvalues -- 0.23812 0.23891 0.24217 0.24861 0.25654 Alpha virt. eigenvalues -- 0.25935 0.26339 0.26583 0.27561 0.27914 Alpha virt. eigenvalues -- 0.28566 0.28684 0.28880 0.29203 0.30141 Alpha virt. eigenvalues -- 0.32349 0.32562 0.32889 0.33833 0.35299 Alpha virt. eigenvalues -- 0.36091 0.36300 0.36873 0.37926 0.39074 Alpha virt. eigenvalues -- 0.39956 0.40162 0.41659 0.42389 0.42531 Alpha virt. eigenvalues -- 0.42732 0.44577 0.45215 0.45829 0.46547 Alpha virt. eigenvalues -- 0.48094 0.49155 0.49570 0.50472 0.51418 Alpha virt. eigenvalues -- 0.52511 0.53634 0.54385 0.55949 0.57186 Alpha virt. eigenvalues -- 0.57662 0.58355 0.59426 0.59803 0.60279 Alpha virt. eigenvalues -- 0.61090 0.61377 0.62094 0.62414 0.62742 Alpha virt. eigenvalues -- 0.63346 0.63830 0.64125 0.64486 0.64972 Alpha virt. eigenvalues -- 0.65264 0.65877 0.66353 0.66861 0.67141 Alpha virt. eigenvalues -- 0.68183 0.68399 0.68957 0.69047 0.69681 Alpha virt. eigenvalues -- 0.70747 0.70982 0.71725 0.72039 0.72106 Alpha virt. eigenvalues -- 0.73743 0.74101 0.75239 0.76054 0.76487 Alpha virt. eigenvalues -- 0.77228 0.78185 0.79143 0.80065 0.80307 Alpha virt. eigenvalues -- 0.82083 0.83194 0.84582 0.85333 0.85906 Alpha virt. eigenvalues -- 0.87981 0.90353 0.91300 0.93175 0.95190 Alpha virt. eigenvalues -- 0.95740 0.96928 0.98381 1.00013 1.01462 Alpha virt. eigenvalues -- 1.01608 1.03710 1.04665 1.05479 1.07187 Alpha virt. eigenvalues -- 1.08142 1.09577 1.11248 1.13160 1.13895 Alpha virt. eigenvalues -- 1.15535 1.15975 1.16503 1.17462 1.17702 Alpha virt. eigenvalues -- 1.19817 1.21159 1.21736 1.22951 1.23426 Alpha virt. eigenvalues -- 1.24616 1.25920 1.26999 1.28054 1.28552 Alpha virt. eigenvalues -- 1.29244 1.29820 1.30587 1.31323 1.31831 Alpha virt. eigenvalues -- 1.32524 1.33559 1.34593 1.36403 1.36938 Alpha virt. eigenvalues -- 1.38041 1.38697 1.40096 1.40906 1.41413 Alpha virt. eigenvalues -- 1.41764 1.42473 1.43218 1.43557 1.44348 Alpha virt. eigenvalues -- 1.45538 1.45754 1.46766 1.47827 1.49014 Alpha virt. eigenvalues -- 1.50951 1.51651 1.53337 1.53678 1.54842 Alpha virt. eigenvalues -- 1.58607 1.59690 1.60219 1.62500 1.63699 Alpha virt. eigenvalues -- 1.64455 1.69103 1.70324 1.74138 1.75054 Alpha virt. eigenvalues -- 1.77945 1.81296 1.81670 1.82091 1.83107 Alpha virt. eigenvalues -- 1.84283 1.85652 1.86275 1.89257 1.91271 Alpha virt. eigenvalues -- 1.92759 1.96117 1.99226 2.02069 2.05572 Alpha virt. eigenvalues -- 2.05710 2.08199 2.09034 2.10022 2.11633 Alpha virt. eigenvalues -- 2.12346 2.14110 2.14749 2.16404 2.17992 Alpha virt. eigenvalues -- 2.18199 2.18619 2.20101 2.22086 2.25611 Alpha virt. eigenvalues -- 2.27845 2.28583 2.31504 2.33767 2.38046 Alpha virt. eigenvalues -- 2.38669 2.40348 2.43826 2.47106 2.48073 Alpha virt. eigenvalues -- 2.48170 2.49549 2.50047 2.53654 2.57022 Alpha virt. eigenvalues -- 2.58970 2.62786 2.63569 2.64303 2.68253 Alpha virt. eigenvalues -- 2.73078 2.74268 2.75267 2.76351 2.78296 Alpha virt. eigenvalues -- 2.79644 2.83335 2.83991 2.86949 2.89591 Alpha virt. eigenvalues -- 2.92867 2.93277 2.94127 2.94700 2.96457 Alpha virt. eigenvalues -- 2.98458 2.98930 3.00042 3.03601 3.05396 Alpha virt. eigenvalues -- 3.06879 3.10881 3.11705 3.13168 3.14840 Alpha virt. eigenvalues -- 3.15861 3.17364 3.18595 3.20332 3.21585 Alpha virt. eigenvalues -- 3.22210 3.22900 3.23798 3.24816 3.25425 Alpha virt. eigenvalues -- 3.27737 3.30567 3.31864 3.36704 3.37447 Alpha virt. eigenvalues -- 3.39577 3.41155 3.43569 3.44796 3.46589 Alpha virt. eigenvalues -- 3.47813 3.49813 3.52010 3.53018 3.54092 Alpha virt. eigenvalues -- 3.54754 3.54939 3.56927 3.57232 3.58026 Alpha virt. eigenvalues -- 3.58935 3.59323 3.61098 3.61822 3.62629 Alpha virt. eigenvalues -- 3.62981 3.63461 3.63544 3.64380 3.65313 Alpha virt. eigenvalues -- 3.66300 3.68134 3.68581 3.70801 3.71384 Alpha virt. eigenvalues -- 3.72618 3.73007 3.74970 3.75750 3.76645 Alpha virt. eigenvalues -- 3.77299 3.78927 3.80612 3.80866 3.85244 Alpha virt. eigenvalues -- 3.85812 3.87394 3.88458 3.89515 3.90631 Alpha virt. eigenvalues -- 3.91856 3.94349 3.96204 3.98847 4.00435 Alpha virt. eigenvalues -- 4.02241 4.04402 4.12332 4.13101 4.15600 Alpha virt. eigenvalues -- 4.16366 4.18571 4.22731 4.23855 4.30714 Alpha virt. eigenvalues -- 4.33716 4.45764 4.50984 4.53977 4.56487 Alpha virt. eigenvalues -- 4.57267 4.76569 4.77594 4.79034 4.80773 Alpha virt. eigenvalues -- 5.09619 5.11554 5.13210 5.37883 5.93877 Alpha virt. eigenvalues -- 6.01053 6.03738 6.05619 6.11070 6.14754 Alpha virt. eigenvalues -- 6.24502 6.28558 6.34943 6.41256 6.44540 Alpha virt. eigenvalues -- 6.47951 6.58775 6.84504 6.89455 7.06321 Alpha virt. eigenvalues -- 7.27340 7.28377 8.49510 8.55852 9.05944 Alpha virt. eigenvalues -- 23.86155 23.90017 23.93394 23.98143 23.98632 Alpha virt. eigenvalues -- 24.02586 24.04356 24.07487 24.21873 24.22770 Alpha virt. eigenvalues -- 24.25986 24.29138 26.92502 34.26334 34.30872 Alpha virt. eigenvalues -- 34.74475 50.04931 147.76658 777.60438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.581668 -0.165179 0.294197 0.005009 0.001011 0.011272 2 C -0.165179 6.030754 -0.621477 0.043204 0.087058 -0.247764 3 C 0.294197 -0.621477 9.491733 -0.364873 0.248291 -0.188411 4 C 0.005009 0.043204 -0.364873 10.728381 -1.621855 1.151461 5 C 0.001011 0.087058 0.248291 -1.621855 6.784894 -0.477592 6 C 0.011272 -0.247764 -0.188411 1.151461 -0.477592 6.174856 7 C -0.168873 0.032415 0.059015 -2.277976 0.961667 -0.672765 8 H 0.002527 -0.009475 -0.085692 -0.008629 0.023212 -0.063197 9 H 0.000017 -0.001961 0.015665 0.017231 -0.068337 0.453104 10 H 0.000338 -0.002060 0.002092 -0.074766 0.464754 -0.065159 11 H 0.000450 -0.002176 0.060937 0.299964 0.028748 0.011917 12 O -0.072140 0.452111 0.049740 -0.060243 0.012493 -0.000147 13 H 0.429127 -0.025094 -0.029909 0.012087 -0.000684 0.000455 14 H 0.396577 -0.043866 0.048390 -0.017464 0.004020 -0.003528 15 H 0.406897 -0.066211 0.011536 -0.005746 0.003790 -0.002702 16 C -0.019875 -0.032892 -0.639501 -0.043859 -0.079976 0.102657 17 C -0.025611 0.082105 -0.164691 -0.278047 0.250335 -0.023835 18 C -0.032530 0.136597 0.019162 0.300002 -0.078976 -0.086663 19 C -0.054943 0.087983 -0.505643 -0.118542 -0.132772 0.110049 20 C 0.039898 -0.005329 -0.166541 -0.368639 0.137214 -0.064376 21 H 0.000147 0.000417 0.005054 -0.001111 0.000842 -0.003429 22 H -0.000166 -0.005285 0.006034 -0.004406 0.000074 0.001731 23 H -0.006211 0.000489 0.002428 -0.007761 0.002082 -0.000754 24 H 0.000239 -0.000496 0.002826 -0.002334 -0.003689 0.002343 25 H 0.000300 -0.001099 -0.000084 0.003946 -0.004068 -0.002593 26 Fe -0.149841 0.069471 -1.800778 -0.694567 -0.215161 0.056625 7 8 9 10 11 12 1 C -0.168873 0.002527 0.000017 0.000338 0.000450 -0.072140 2 C 0.032415 -0.009475 -0.001961 -0.002060 -0.002176 0.452111 3 C 0.059015 -0.085692 0.015665 0.002092 0.060937 0.049740 4 C -2.277976 -0.008629 0.017231 -0.074766 0.299964 -0.060243 5 C 0.961667 0.023212 -0.068337 0.464754 0.028748 0.012493 6 C -0.672765 -0.063197 0.453104 -0.065159 0.011917 -0.000147 7 C 8.661581 0.483600 -0.071843 0.018036 -0.020021 -0.055520 8 H 0.483600 0.515531 -0.002518 -0.000132 -0.000056 0.004700 9 H -0.071843 -0.002518 0.547587 -0.001991 -0.000105 0.000077 10 H 0.018036 -0.000132 -0.001991 0.543074 -0.001785 0.000024 11 H -0.020021 -0.000056 -0.000105 -0.001785 0.568632 -0.000069 12 O -0.055520 0.004700 0.000077 0.000024 -0.000069 8.152323 13 H -0.000971 -0.000010 -0.000000 0.000000 -0.000106 0.001833 14 H 0.009158 -0.000020 0.000001 -0.000000 -0.000832 0.004512 15 H 0.010639 0.000009 0.000001 -0.000003 -0.000456 0.001855 16 C 0.015068 0.001762 -0.002689 -0.005836 -0.015448 0.000436 17 C -0.259773 0.000679 0.001910 -0.002432 0.002298 -0.000130 18 C -0.086711 -0.000292 -0.000265 0.002177 -0.006141 -0.019948 19 C 0.096036 -0.000343 0.002407 0.000613 -0.008079 0.004261 20 C 0.017136 -0.004156 -0.004746 0.004251 0.001407 0.004902 21 H -0.002059 0.000033 0.000090 0.000004 0.000000 -0.000004 22 H -0.001926 -0.000007 -0.000008 -0.000000 0.000047 0.000373 23 H 0.001964 0.000000 0.000000 0.000002 0.000472 0.000131 24 H 0.000024 -0.000001 -0.000003 0.000097 0.001103 0.000000 25 H 0.001262 0.000000 0.000011 0.000312 0.000145 -0.000000 26 Fe -0.517512 0.014148 0.008935 0.012187 -0.029659 -0.005364 13 14 15 16 17 18 1 C 0.429127 0.396577 0.406897 -0.019875 -0.025611 -0.032530 2 C -0.025094 -0.043866 -0.066211 -0.032892 0.082105 0.136597 3 C -0.029909 0.048390 0.011536 -0.639501 -0.164691 0.019162 4 C 0.012087 -0.017464 -0.005746 -0.043859 -0.278047 0.300002 5 C -0.000684 0.004020 0.003790 -0.079976 0.250335 -0.078976 6 C 0.000455 -0.003528 -0.002702 0.102657 -0.023835 -0.086663 7 C -0.000971 0.009158 0.010639 0.015068 -0.259773 -0.086711 8 H -0.000010 -0.000020 0.000009 0.001762 0.000679 -0.000292 9 H -0.000000 0.000001 0.000001 -0.002689 0.001910 -0.000265 10 H 0.000000 -0.000000 -0.000003 -0.005836 -0.002432 0.002177 11 H -0.000106 -0.000832 -0.000456 -0.015448 0.002298 -0.006141 12 O 0.001833 0.004512 0.001855 0.000436 -0.000130 -0.019948 13 H 0.514538 -0.025039 -0.023174 0.000196 -0.001104 0.000078 14 H -0.025039 0.562751 -0.031076 -0.006856 -0.002843 0.009299 15 H -0.023174 -0.031076 0.544485 0.000624 -0.000881 0.002915 16 C 0.000196 -0.006856 0.000624 6.194876 0.517140 -0.302280 17 C -0.001104 -0.002843 -0.000881 0.517140 6.227008 0.347459 18 C 0.000078 0.009299 0.002915 -0.302280 0.347459 5.796645 19 C 0.000902 -0.001500 -0.001247 0.175515 -0.028324 0.302361 20 C -0.000756 0.001417 -0.000855 0.647491 -0.114514 0.021527 21 H -0.000000 -0.000004 -0.000000 -0.070828 0.006205 0.004453 22 H -0.000002 -0.000024 -0.000001 0.007075 0.000302 -0.037054 23 H 0.000113 0.003132 -0.000041 0.009008 -0.056725 0.435705 24 H -0.000000 -0.000050 -0.000003 -0.056266 0.431715 -0.061696 25 H -0.000000 -0.000002 -0.000000 0.463433 -0.082294 0.015298 26 Fe -0.004004 -0.031516 0.010960 -0.675571 -0.593018 -0.488756 19 20 21 22 23 24 1 C -0.054943 0.039898 0.000147 -0.000166 -0.006211 0.000239 2 C 0.087983 -0.005329 0.000417 -0.005285 0.000489 -0.000496 3 C -0.505643 -0.166541 0.005054 0.006034 0.002428 0.002826 4 C -0.118542 -0.368639 -0.001111 -0.004406 -0.007761 -0.002334 5 C -0.132772 0.137214 0.000842 0.000074 0.002082 -0.003689 6 C 0.110049 -0.064376 -0.003429 0.001731 -0.000754 0.002343 7 C 0.096036 0.017136 -0.002059 -0.001926 0.001964 0.000024 8 H -0.000343 -0.004156 0.000033 -0.000007 0.000000 -0.000001 9 H 0.002407 -0.004746 0.000090 -0.000008 0.000000 -0.000003 10 H 0.000613 0.004251 0.000004 -0.000000 0.000002 0.000097 11 H -0.008079 0.001407 0.000000 0.000047 0.000472 0.001103 12 O 0.004261 0.004902 -0.000004 0.000373 0.000131 0.000000 13 H 0.000902 -0.000756 -0.000000 -0.000002 0.000113 -0.000000 14 H -0.001500 0.001417 -0.000004 -0.000024 0.003132 -0.000050 15 H -0.001247 -0.000855 -0.000000 -0.000001 -0.000041 -0.000003 16 C 0.175515 0.647491 -0.070828 0.007075 0.009008 -0.056266 17 C -0.028324 -0.114514 0.006205 0.000302 -0.056725 0.431715 18 C 0.302361 0.021527 0.004453 -0.037054 0.435705 -0.061696 19 C 6.164582 0.347864 -0.058794 0.415802 -0.054225 0.007007 20 C 0.347864 6.035811 0.451381 -0.035992 0.004057 0.005022 21 H -0.058794 0.451381 0.539592 -0.001343 -0.000017 -0.000054 22 H 0.415802 -0.035992 -0.001343 0.527014 -0.001275 -0.000020 23 H -0.054225 0.004057 -0.000017 -0.001275 0.548792 -0.000910 24 H 0.007007 0.005022 -0.000054 -0.000020 -0.000910 0.550488 25 H 0.002630 -0.065588 -0.001557 -0.000040 -0.000052 -0.001023 26 Fe -0.532513 -0.710280 0.028608 0.015917 0.021184 0.029495 25 26 1 C 0.000300 -0.149841 2 C -0.001099 0.069471 3 C -0.000084 -1.800778 4 C 0.003946 -0.694567 5 C -0.004068 -0.215161 6 C -0.002593 0.056625 7 C 0.001262 -0.517512 8 H 0.000000 0.014148 9 H 0.000011 0.008935 10 H 0.000312 0.012187 11 H 0.000145 -0.029659 12 O -0.000000 -0.005364 13 H -0.000000 -0.004004 14 H -0.000002 -0.031516 15 H -0.000000 0.010960 16 C 0.463433 -0.675571 17 C -0.082294 -0.593018 18 C 0.015298 -0.488756 19 C 0.002630 -0.532513 20 C -0.065588 -0.710280 21 H -0.001557 0.028608 22 H -0.000040 0.015917 23 H -0.000052 0.021184 24 H -0.001023 0.029495 25 H 0.543768 0.028745 26 Fe 0.028745 30.684621 Mulliken charges: 1 1 C -0.474303 2 C 0.207760 3 C 0.250500 4 C -0.610466 5 C -0.327375 6 C -0.173553 7 C -0.231655 8 H 0.128325 9 H 0.107433 10 H 0.106205 11 H 0.108813 12 O -0.476205 13 H 0.151524 14 H 0.125364 15 H 0.138687 16 C -0.183406 17 C -0.232936 18 C -0.192367 19 C -0.221089 20 C -0.177607 21 H 0.102373 22 H 0.113181 23 H 0.098412 24 H 0.096186 25 H 0.098553 26 Fe 1.467644 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058728 2 C 0.207760 3 C 0.250500 4 C -0.501652 5 C -0.221170 6 C -0.066120 7 C -0.103330 12 O -0.476205 16 C -0.084853 17 C -0.136749 18 C -0.093954 19 C -0.107908 20 C -0.075234 26 Fe 1.467644 Electronic spatial extent (au): = 2340.2900 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4037 Y= 1.5344 Z= -2.1246 Tot= 4.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.4824 YY= -86.4577 ZZ= -88.3605 XY= -3.5799 XZ= -6.3821 YZ= 4.7682 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7155 YY= 5.3091 ZZ= 3.4064 XY= -3.5799 XZ= -6.3821 YZ= 4.7682 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.9031 YYY= 6.9212 ZZZ= -0.5061 XYY= -3.8858 XXY= 14.9272 XXZ= -26.7877 XZZ= -15.2531 YZZ= 4.5419 YYZ= 1.6964 XYZ= 8.2682 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1700.5327 YYYY= -1034.9852 ZZZZ= -529.1778 XXXY= -35.7891 XXXZ= -54.3412 YYYX= -57.4155 YYYZ= 17.3628 ZZZX= 3.5263 ZZZY= 8.3037 XXYY= -463.1539 XXZZ= -376.4409 YYZZ= -259.3376 XXYZ= 28.1178 YYXZ= 9.5080 ZZXY= 1.5783 N-N= 1.252051240026D+03 E-N=-6.768070091984D+03 KE= 1.800023267193D+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 0.000567030 0.000841398 0.016371222 2 6 -0.036666116 -0.007676995 0.044725744 3 6 -0.064976837 -0.042725377 -0.041154593 4 6 0.017823937 -0.051969675 -0.041105216 5 6 -0.010698622 0.011791494 -0.000222745 6 6 -0.012747381 0.003703418 -0.018151545 7 6 0.014243564 0.012930319 -0.001246365 8 1 -0.001223708 0.002430364 -0.001814682 9 1 0.000122007 0.001904896 0.000920951 10 1 0.000185445 0.001524093 -0.000295682 11 1 0.002678900 -0.013772135 -0.000120349 12 8 0.061176496 0.001521703 -0.034535153 13 1 0.000824032 -0.000176792 0.002666757 14 1 0.001428381 -0.001781724 -0.002365205 15 1 0.001846636 -0.000156772 -0.001922443 16 6 -0.005500074 0.005612493 -0.000631421 17 6 0.002821252 -0.003409844 -0.005813997 18 6 -0.002318381 -0.005121676 -0.003446219 19 6 -0.004531044 -0.000356053 -0.000513966 20 6 0.002773074 0.006106657 -0.007566399 21 1 -0.000012981 -0.001914787 0.000103655 22 1 0.000041105 -0.000068446 -0.000012932 23 1 -0.000147248 0.002093381 -0.000177027 24 1 0.000276428 0.001266371 -0.000145980 25 1 -0.000103577 -0.001449455 0.000202656 26 26 0.032117681 0.078853146 0.096250935 ------------------------------------------------------------------- Cartesian Forces: Max 0.096250935 RMS 0.022428958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070247031 RMS 0.009966120 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01784 0.01785 Eigenvalues --- 0.01786 0.01786 0.02855 0.03185 0.03191 Eigenvalues --- 0.03286 0.03566 0.03597 0.03760 0.03768 Eigenvalues --- 0.03807 0.03936 0.04517 0.04787 0.04970 Eigenvalues --- 0.05164 0.05199 0.05725 0.06283 0.07243 Eigenvalues --- 0.07243 0.07898 0.08219 0.10409 0.11126 Eigenvalues --- 0.11745 0.12129 0.13868 0.15864 0.15991 Eigenvalues --- 0.15993 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.17114 0.17590 0.18941 0.20082 0.21573 Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.29105 Eigenvalues --- 0.30618 0.31279 0.34603 0.34813 0.34813 Eigenvalues --- 0.34813 0.35084 0.35390 0.36152 0.36152 Eigenvalues --- 0.36152 0.36152 0.36152 0.36152 0.36152 Eigenvalues --- 0.36152 0.36152 0.36931 0.38101 0.42011 Eigenvalues --- 0.42011 0.74643 RFO step: Lambda=-6.09933706D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.08275699 RMS(Int)= 0.00151344 Iteration 2 RMS(Cart)= 0.00249378 RMS(Int)= 0.00060228 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00060228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01476 0.00000 -0.02966 -0.02966 2.88051 R2 2.05980 -0.00167 0.00000 -0.00283 -0.00283 2.05697 R3 2.05980 0.00000 0.00000 0.00001 0.00001 2.05981 R4 2.05980 0.00164 0.00000 0.00279 0.00279 2.06259 R5 2.91018 -0.03774 0.00000 -0.07586 -0.07586 2.83432 R6 2.40940 -0.07025 0.00000 -0.06054 -0.06054 2.34886 R7 2.68909 0.01149 0.00000 0.01438 0.01276 2.70185 R8 2.68909 -0.01026 0.00000 -0.01570 -0.01569 2.67340 R9 3.58979 0.04629 0.00000 0.11176 0.11240 3.70219 R10 2.68909 -0.01301 0.00000 -0.01992 -0.01952 2.66957 R11 2.03844 0.00067 0.00000 0.00111 0.00111 2.03955 R12 3.48385 0.05137 0.00000 0.14784 0.14889 3.63274 R13 2.68909 -0.00929 0.00000 -0.01094 -0.01137 2.67772 R14 2.03844 0.00026 0.00000 0.00042 0.00042 2.03886 R15 2.68909 -0.01569 0.00000 -0.02005 -0.02071 2.66838 R16 2.03844 0.00097 0.00000 0.00160 0.00160 2.04004 R17 2.03844 -0.00024 0.00000 -0.00039 -0.00039 2.03805 R18 2.68909 0.00057 0.00000 -0.00106 -0.00078 2.68831 R19 2.68909 -0.00407 0.00000 -0.00445 -0.00431 2.68478 R20 2.03844 -0.00002 0.00000 -0.00004 -0.00004 2.03840 R21 3.93523 0.00187 0.00000 0.00671 0.00649 3.94172 R22 2.68909 0.00359 0.00000 0.00513 0.00516 2.69425 R23 2.03844 0.00016 0.00000 0.00026 0.00026 2.03870 R24 3.93523 0.00102 0.00000 0.00420 0.00412 3.93935 R25 2.68909 0.00435 0.00000 0.00563 0.00552 2.69461 R26 2.03844 0.00004 0.00000 0.00007 0.00007 2.03851 R27 3.93523 -0.00187 0.00000 -0.00255 -0.00245 3.93277 R28 2.68909 0.00015 0.00000 0.00005 0.00043 2.68952 R29 2.03844 -0.00004 0.00000 -0.00007 -0.00007 2.03837 R30 3.93523 0.00022 0.00000 -0.00138 -0.00153 3.93369 R31 2.03844 -0.00004 0.00000 -0.00007 -0.00007 2.03837 R32 3.93523 0.00091 0.00000 0.00399 0.00386 3.93909 A1 1.91063 -0.00392 0.00000 -0.01209 -0.01206 1.89857 A2 1.91063 0.00389 0.00000 0.01250 0.01251 1.92314 A3 1.91063 0.00180 0.00000 0.00516 0.00516 1.91579 A4 1.91063 0.00063 0.00000 0.00299 0.00302 1.91365 A5 1.91063 0.00077 0.00000 0.00193 0.00194 1.91257 A6 1.91063 -0.00316 0.00000 -0.01049 -0.01052 1.90012 A7 2.09440 -0.00415 0.00000 -0.00927 -0.00928 2.08512 A8 2.09440 0.00289 0.00000 0.00648 0.00648 2.10087 A9 2.09440 0.00125 0.00000 0.00280 0.00280 2.09719 A10 2.19898 -0.00050 0.00000 0.00049 -0.00175 2.19723 A11 2.19898 0.00274 0.00000 -0.00034 0.00128 2.20026 A12 1.93053 0.02621 0.00000 0.07038 0.06982 2.00035 A13 1.88496 -0.00223 0.00000 -0.00038 0.00019 1.88515 A14 1.54970 -0.03503 0.00000 -0.10871 -0.10749 1.44221 A15 1.88496 -0.00370 0.00000 -0.00186 -0.00254 1.88242 A16 2.19898 0.00044 0.00000 -0.00257 -0.00439 2.19458 A17 2.19898 0.00321 0.00000 0.00430 0.00679 2.20577 A18 1.52432 -0.03660 0.00000 -0.10607 -0.10411 1.42022 A19 1.89201 0.02847 0.00000 0.08950 0.08899 1.98100 A20 1.88496 0.00020 0.00000 -0.00592 -0.00542 1.87953 A21 2.19898 -0.00033 0.00000 0.00196 0.00161 2.20059 A22 2.19898 0.00007 0.00000 0.00345 0.00305 2.20202 A23 1.88496 0.00591 0.00000 0.01438 0.01399 1.89895 A24 2.19898 -0.00271 0.00000 -0.00641 -0.00624 2.19274 A25 2.19898 -0.00326 0.00000 -0.00810 -0.00792 2.19105 A26 1.88496 -0.00018 0.00000 -0.00622 -0.00631 1.87865 A27 2.19898 -0.00207 0.00000 -0.00395 -0.00402 2.19496 A28 2.19898 0.00217 0.00000 0.00961 0.00947 2.20845 A29 1.88496 0.00135 0.00000 0.00286 0.00297 1.88793 A30 2.19898 -0.00297 0.00000 -0.00545 -0.00543 2.19355 A31 2.19898 0.00161 0.00000 0.00248 0.00234 2.20131 A32 2.17162 0.00010 0.00000 -0.00228 -0.00229 2.16932 A33 1.88496 -0.00210 0.00000 -0.00468 -0.00463 1.88032 A34 2.19898 0.00226 0.00000 0.00451 0.00446 2.20344 A35 2.19898 -0.00014 0.00000 0.00030 0.00028 2.19926 A36 2.17162 0.00081 0.00000 0.00361 0.00364 2.17526 A37 1.88496 0.00083 0.00000 0.00359 0.00344 1.88839 A38 2.19898 -0.00061 0.00000 -0.00270 -0.00270 2.19628 A39 2.19898 -0.00022 0.00000 -0.00082 -0.00068 2.19830 A40 2.17162 -0.00001 0.00000 0.00302 0.00314 2.17476 A41 1.88496 -0.00325 0.00000 -0.00639 -0.00606 1.87890 A42 2.19898 -0.00075 0.00000 -0.00223 -0.00228 2.19669 A43 2.19898 0.00402 0.00000 0.00872 0.00842 2.20740 A44 2.17162 0.00024 0.00000 -0.00043 -0.00044 2.17118 A45 1.88496 0.00318 0.00000 0.00462 0.00427 1.88922 A46 2.19898 0.00015 0.00000 0.00147 0.00163 2.20061 A47 2.19898 -0.00336 0.00000 -0.00627 -0.00611 2.19287 A48 2.17162 -0.00054 0.00000 -0.00443 -0.00438 2.16724 A49 2.63698 -0.00900 0.00000 -0.03346 -0.03329 2.60370 A50 2.20038 -0.00571 0.00000 -0.02054 -0.02071 2.17967 A51 2.10514 0.00072 0.00000 0.00328 0.00298 2.10812 A52 2.41386 0.00859 0.00000 0.02984 0.02930 2.44315 A53 2.28522 0.00591 0.00000 0.01721 0.01652 2.30174 A54 2.05707 -0.00146 0.00000 -0.00422 -0.00448 2.05259 A55 2.26409 -0.00670 0.00000 -0.01997 -0.01978 2.24431 A56 2.77362 -0.00808 0.00000 -0.02490 -0.02436 2.74926 A57 2.80238 0.00832 0.00000 0.02596 0.02531 2.82769 A58 1.17152 0.00001 0.00000 -0.00196 -0.00184 1.16968 A59 1.17152 0.00021 0.00000 0.00024 0.00026 1.17177 A60 1.17152 0.00215 0.00000 0.00391 0.00386 1.17537 A61 1.17152 -0.00054 0.00000 -0.00136 -0.00117 1.17034 A62 1.17152 -0.00030 0.00000 -0.00192 -0.00170 1.16982 A63 3.27666 0.00093 0.00000 0.00352 0.00324 3.27990 A64 2.92837 0.01001 0.00000 0.03911 0.03887 2.96724 D1 3.14159 -0.00036 0.00000 -0.00182 -0.00181 3.13978 D2 -0.00000 -0.00010 0.00000 0.00102 0.00103 0.00103 D3 -1.04720 0.00039 0.00000 0.00209 0.00206 -1.04514 D4 2.09440 0.00065 0.00000 0.00493 0.00490 2.09930 D5 1.04720 0.00000 0.00000 0.00006 0.00007 1.04727 D6 -2.09440 0.00026 0.00000 0.00290 0.00291 -2.09148 D7 0.00000 -0.00646 0.00000 -0.00440 -0.00413 -0.00413 D8 3.11329 -0.00639 0.00000 -0.01610 -0.01585 3.09744 D9 1.29464 0.01761 0.00000 0.07271 0.07219 1.36683 D10 3.14159 -0.00672 0.00000 -0.00724 -0.00696 3.13463 D11 -0.02831 -0.00665 0.00000 -0.01894 -0.01869 -0.04699 D12 -1.84695 0.01735 0.00000 0.06987 0.06935 -1.77760 D13 3.11751 -0.00152 0.00000 -0.01266 -0.01246 3.10506 D14 -0.00000 0.00042 0.00000 -0.00700 -0.00703 -0.00703 D15 -0.00000 -0.00165 0.00000 -0.00270 -0.00252 -0.00252 D16 -3.11751 0.00029 0.00000 0.00296 0.00292 -3.11460 D17 -3.11751 0.00127 0.00000 0.01975 0.01931 -3.09820 D18 -0.00000 -0.00228 0.00000 -0.00452 -0.00495 -0.00495 D19 0.00000 0.00134 0.00000 0.00981 0.00930 0.00930 D20 3.11751 -0.00221 0.00000 -0.01446 -0.01497 3.10254 D21 -1.11343 0.00786 0.00000 0.02343 0.02535 -1.08807 D22 2.00408 0.00431 0.00000 -0.00084 0.00109 2.00517 D23 -1.02027 0.00203 0.00000 0.00864 0.00790 -1.01238 D24 -0.14735 -0.00061 0.00000 -0.00570 -0.00614 -0.15349 D25 0.68807 0.00057 0.00000 -0.00475 -0.00581 0.68226 D26 1.51826 -0.00074 0.00000 -0.00858 -0.01039 1.50786 D27 3.02329 0.00813 0.00000 0.04029 0.04108 3.06437 D28 -2.38697 0.00550 0.00000 0.02595 0.02704 -2.35993 D29 -1.55156 0.00668 0.00000 0.02690 0.02738 -1.52418 D30 -0.72137 0.00536 0.00000 0.02307 0.02279 -0.69858 D31 -0.00000 0.00133 0.00000 -0.00544 -0.00523 -0.00523 D32 -3.11751 0.00382 0.00000 0.01699 0.01738 -3.10013 D33 3.11751 -0.00066 0.00000 -0.01122 -0.01090 3.10661 D34 -0.00000 0.00184 0.00000 0.01122 0.01171 0.01171 D35 1.18181 -0.00937 0.00000 -0.04408 -0.04579 1.13602 D36 -1.93570 -0.00687 0.00000 -0.02165 -0.02318 -1.95888 D37 0.91413 -0.00185 0.00000 -0.00498 -0.00580 0.90832 D38 1.72450 -0.00358 0.00000 -0.01127 -0.01254 1.71196 D39 2.53650 -0.00275 0.00000 -0.01119 -0.01279 2.52371 D40 -2.83862 -0.00870 0.00000 -0.03425 -0.03465 -2.87328 D41 -0.02382 -0.00622 0.00000 -0.02153 -0.02210 -0.04591 D42 -1.30587 0.00317 0.00000 0.01361 0.01452 -1.29134 D43 -0.49550 0.00145 0.00000 0.00732 0.00779 -0.48771 D44 0.31650 0.00227 0.00000 0.00739 0.00754 0.32404 D45 1.22457 -0.00368 0.00000 -0.01567 -0.01433 1.21024 D46 -2.24381 -0.00120 0.00000 -0.00294 -0.00177 -2.24558 D47 0.00000 -0.00050 0.00000 0.01150 0.01109 0.01109 D48 -3.11751 0.00178 0.00000 0.01760 0.01778 -3.09974 D49 3.11751 -0.00300 0.00000 -0.01096 -0.01156 3.10595 D50 -0.00000 -0.00072 0.00000 -0.00486 -0.00488 -0.00488 D51 -0.00000 -0.00052 0.00000 -0.01317 -0.01264 -0.01264 D52 -3.11751 0.00310 0.00000 0.01133 0.01211 -3.10541 D53 3.11751 -0.00279 0.00000 -0.01924 -0.01928 3.09823 D54 0.00000 0.00083 0.00000 0.00526 0.00546 0.00546 D55 0.00000 0.00017 0.00000 0.00182 0.00188 0.00188 D56 -3.11751 -0.00063 0.00000 -0.00364 -0.00357 -3.12109 D57 3.11751 -0.00036 0.00000 -0.00274 -0.00276 3.11475 D58 -0.00000 -0.00116 0.00000 -0.00821 -0.00821 -0.00821 D59 -0.00000 0.00067 0.00000 0.00181 0.00166 0.00166 D60 3.11751 -0.00094 0.00000 -0.00614 -0.00620 3.11131 D61 -3.11751 0.00128 0.00000 0.00652 0.00645 -3.11106 D62 0.00000 -0.00033 0.00000 -0.00144 -0.00140 -0.00140 D63 -0.60587 -0.00648 0.00000 -0.02392 -0.02388 -0.62974 D64 -2.76168 0.00199 0.00000 0.00287 0.00289 -2.75879 D65 2.76168 0.00057 0.00000 0.00051 0.00058 2.76226 D66 -0.00000 -0.00095 0.00000 -0.00477 -0.00469 -0.00469 D67 -3.11751 -0.00111 0.00000 -0.00783 -0.00781 -3.12533 D68 3.11751 -0.00010 0.00000 0.00077 0.00081 3.11833 D69 -0.00000 -0.00026 0.00000 -0.00230 -0.00231 -0.00231 D70 -0.80179 0.00360 0.00000 0.00675 0.00633 -0.79546 D71 -0.01648 -0.00788 0.00000 -0.02527 -0.02465 -0.04113 D72 -2.76168 0.00084 0.00000 0.00252 0.00248 -2.75920 D73 2.76168 0.00118 0.00000 0.00320 0.00306 2.76474 D74 -0.00000 0.00136 0.00000 0.00589 0.00571 0.00571 D75 -3.11751 0.00044 0.00000 0.00172 0.00170 -3.11581 D76 3.11751 0.00151 0.00000 0.00892 0.00879 3.12631 D77 0.00000 0.00060 0.00000 0.00475 0.00479 0.00479 D78 -0.42206 0.00861 0.00000 0.03094 0.03022 -0.39184 D79 0.57954 -0.00703 0.00000 -0.02047 -0.01963 0.55991 D80 2.76168 0.00023 0.00000 -0.00081 -0.00082 2.76086 D81 -2.76168 -0.00122 0.00000 -0.00256 -0.00255 -2.76423 D82 0.00000 -0.00126 0.00000 -0.00476 -0.00454 -0.00454 D83 -3.11751 0.00029 0.00000 0.00306 0.00314 -3.11437 D84 3.11751 -0.00042 0.00000 -0.00078 -0.00070 3.11682 D85 0.00000 0.00113 0.00000 0.00704 0.00698 0.00698 D86 0.16669 0.00774 0.00000 0.03181 0.03175 0.19844 D87 0.86978 0.00017 0.00000 0.00696 0.00657 0.87636 D88 -2.76168 -0.00227 0.00000 -0.00730 -0.00712 -2.76880 D89 2.76168 -0.00175 0.00000 -0.00518 -0.00512 2.75657 D90 0.68211 0.00623 0.00000 0.02607 0.02672 0.70882 D91 -0.85609 -0.00168 0.00000 -0.00356 -0.00405 -0.86014 D92 -2.76168 -0.00017 0.00000 -0.00079 -0.00090 -2.76259 D93 2.76168 -0.00147 0.00000 -0.00270 -0.00275 2.75893 Item Value Threshold Converged? Maximum Force 0.070247 0.000450 NO RMS Force 0.009966 0.000300 NO Maximum Displacement 0.367782 0.001800 NO RMS Displacement 0.082650 0.001200 NO Predicted change in Energy=-3.128763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002223 -0.135634 -0.012688 2 6 0 -0.013326 -0.060135 1.509703 3 6 0 1.287063 -0.016795 2.255812 4 6 0 2.590950 -0.044334 1.669870 5 6 0 3.537096 0.063030 2.713388 6 6 0 2.823161 0.163147 3.933278 7 6 0 1.439656 0.104029 3.657061 8 1 0 0.637820 0.185327 4.373711 9 1 0 3.262891 0.294326 4.910441 10 1 0 4.608792 0.108370 2.597287 11 1 0 2.806501 -0.106078 0.614136 12 8 0 -1.090236 -0.037630 2.129961 13 1 0 -1.030170 -0.160219 -0.369833 14 1 0 0.509555 0.732230 -0.428625 15 1 0 0.518277 -1.039729 -0.333645 16 6 0 3.354333 3.420001 2.572962 17 6 0 2.988207 3.328725 1.201327 18 6 0 1.565019 3.371965 1.127917 19 6 0 1.053893 3.483520 2.454402 20 6 0 2.164683 3.516582 3.343583 21 1 0 2.107307 3.572864 4.419242 22 1 0 0.011338 3.515915 2.729230 23 1 0 0.976942 3.309562 0.225735 24 1 0 3.663548 3.226097 0.366302 25 1 0 4.361287 3.391076 2.958641 26 26 0 2.165774 1.734192 2.262780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524303 0.000000 3 C 2.611986 1.499856 0.000000 4 C 3.092553 2.609245 1.429758 0.000000 5 C 4.471882 3.750936 2.297475 1.412673 0.000000 6 C 4.862377 3.737543 2.281637 2.284729 1.416989 7 C 3.950128 2.597932 1.414703 2.301395 2.300316 8 H 4.444453 2.947335 2.224380 3.343384 3.343266 9 H 5.923093 4.735425 3.323815 3.326784 2.226146 10 H 5.304051 4.751337 3.341579 2.226006 1.078920 11 H 2.877970 2.958982 2.238696 1.079282 2.229176 12 O 2.405062 1.242965 2.380719 3.709833 4.665053 13 H 1.088501 2.139310 3.504876 4.157684 5.515071 14 H 1.090004 2.158324 2.893399 3.055968 4.414304 15 H 1.091476 2.154098 2.888375 3.049731 4.428741 16 C 5.531238 4.958123 4.023152 3.660593 3.364873 17 C 4.734795 4.537473 3.898504 3.428538 3.640380 18 C 4.007553 3.796873 3.582332 3.607956 4.165556 19 C 4.505574 3.819542 3.513690 3.927314 4.234752 20 C 5.412829 4.571623 3.799765 3.957668 3.769308 21 H 6.151835 5.114799 4.270700 4.569144 4.156100 22 H 4.566411 3.778357 3.785716 4.522391 4.934940 23 H 3.589566 3.739526 3.909225 3.992388 4.825222 24 H 4.988261 5.062221 4.442328 3.680418 3.940786 25 H 6.348755 5.757387 4.643103 4.073949 3.437343 26 Fe 3.657077 2.921508 1.959117 1.922361 2.208246 6 7 8 9 10 6 C 0.000000 7 C 1.412048 0.000000 8 H 2.229392 1.078488 0.000000 9 H 1.079545 2.220666 2.681596 0.000000 10 H 2.230773 3.341641 4.350887 2.682669 0.000000 11 H 3.330085 3.342425 4.350000 4.338992 2.688331 12 O 4.313576 2.958455 2.840827 5.176000 5.720020 13 H 5.785283 4.731358 5.040120 6.820431 6.377604 14 H 4.970194 4.237046 4.835078 6.023142 5.133136 15 H 4.996602 4.252394 4.865619 6.067375 5.161473 16 C 3.569271 3.979564 4.591868 3.904102 3.541349 17 C 4.184696 4.339044 5.046711 4.800058 3.865965 18 C 4.444039 4.134210 4.642148 5.163538 4.698367 19 C 4.042556 3.607792 3.838612 4.591596 4.904014 20 C 3.467976 3.502777 3.806538 3.747538 4.259874 21 H 3.517779 3.613791 3.692813 3.510764 4.645391 22 H 4.538406 3.813388 3.766910 5.070396 5.724103 23 H 5.201377 4.718426 5.203993 6.021933 5.390938 24 H 4.776110 5.051940 5.870318 5.422638 3.948544 25 H 3.706112 4.452908 5.113067 3.821761 3.311796 26 Fe 2.385562 2.264663 3.031445 3.207334 2.953562 11 12 13 14 15 11 H 0.000000 12 O 4.181743 0.000000 13 H 3.961209 2.503519 0.000000 14 H 2.658209 3.114222 1.780639 0.000000 15 H 2.646878 3.108194 1.781161 1.774524 0.000000 16 C 4.070669 5.648509 6.379803 4.932180 6.031647 17 C 3.489367 5.369209 5.548750 3.942365 5.247865 18 C 3.728543 4.436193 4.631910 3.241146 4.763914 19 C 4.398117 4.135342 5.059295 4.022157 5.340400 20 C 4.580990 4.969889 6.124983 4.972083 6.082156 21 H 5.338756 5.338609 6.834831 5.841560 6.811091 22 H 5.040376 3.768325 4.919644 4.239005 5.512901 23 H 3.894192 4.370697 4.052478 2.699865 4.409037 24 H 3.449542 6.029997 5.834383 4.098653 5.346020 25 H 4.488223 6.493214 7.263487 5.777445 6.726061 26 Fe 2.552479 3.709258 4.553406 3.315215 4.141293 16 17 18 19 20 16 C 0.000000 17 C 1.422590 0.000000 18 C 2.300458 1.425736 0.000000 19 C 2.304369 2.309920 1.425924 0.000000 20 C 1.420722 2.302768 2.299932 1.423232 0.000000 21 H 2.233202 3.345230 3.341745 2.231201 1.078658 22 H 3.348020 3.351310 2.235811 1.078657 2.239269 23 H 3.342702 2.235472 1.078731 2.236770 3.342837 24 H 2.236640 1.078834 2.237221 3.352122 3.345919 25 H 1.078676 2.231006 3.342309 3.346888 2.233607 26 Fe 2.085866 2.084613 2.081135 2.081621 2.084478 21 22 23 24 25 21 H 0.000000 22 H 2.693041 0.000000 23 H 4.351155 2.691182 0.000000 24 H 4.355279 4.359594 2.691575 0.000000 25 H 2.691993 4.357783 4.350771 2.689661 0.000000 26 Fe 2.834512 2.834380 2.836311 2.840023 2.837210 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725657 -1.305040 -1.038362 2 6 0 2.332809 -0.462228 0.169462 3 6 0 1.342040 0.651198 0.001451 4 6 0 0.702451 1.026742 -1.220882 5 6 0 -0.188684 2.085221 -0.936020 6 6 0 -0.105282 2.356453 0.452265 7 6 0 0.842424 1.483771 1.030328 8 1 0 1.106649 1.423318 2.074200 9 1 0 -0.691956 3.088487 0.986453 10 1 0 -0.848289 2.567593 -1.640511 11 1 0 0.855742 0.560028 -2.181887 12 8 0 2.830614 -0.692173 1.284933 13 1 0 3.449206 -2.054360 -0.722403 14 1 0 1.847024 -1.797056 -1.455534 15 1 0 3.170268 -0.667387 -1.804548 16 6 0 -2.603440 -0.121367 -0.147160 17 6 0 -2.003247 -1.069524 -1.021534 18 6 0 -1.154978 -1.906225 -0.238531 19 6 0 -1.227464 -1.469904 1.117060 20 6 0 -2.127353 -0.368472 1.168412 21 1 0 -2.377065 0.198541 2.051386 22 1 0 -0.680450 -1.890219 1.946284 23 1 0 -0.547411 -2.715706 -0.611709 24 1 0 -2.147767 -1.133958 -2.088701 25 1 0 -3.279881 0.665681 -0.441310 26 26 0 -0.527330 0.072641 -0.092697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0573089 0.6615881 0.5480174 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.5950361524 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.09D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.010060 0.014626 -0.003470 Ang= -2.07 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) = -1803.57473681 A.U. after 19 cycles NFock= 19 Conv=0.33D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129734 0.000136242 0.007918661 2 6 -0.019264249 -0.003883926 0.025032710 3 6 -0.037254020 -0.025943661 -0.035660801 4 6 0.005894021 -0.026964431 -0.031627638 5 6 -0.003103981 0.009243911 -0.003228835 6 6 -0.005504683 0.004797924 -0.006744118 7 6 0.005937236 0.012198679 0.000271213 8 1 -0.000545789 0.001272650 -0.001260900 9 1 0.000125373 0.002399557 0.000123069 10 1 -0.000016215 0.000438810 0.000278404 11 1 0.001795759 -0.009247790 0.001283125 12 8 0.026974206 0.000080119 -0.016135911 13 1 0.000297432 0.000001530 0.000610148 14 1 0.001334759 -0.000625845 -0.001810506 15 1 0.000966465 0.000086104 -0.001641348 16 6 -0.002656434 0.003426548 -0.002087174 17 6 -0.001880026 -0.002293263 -0.003998126 18 6 -0.002207802 -0.004483119 -0.004296868 19 6 -0.000780745 -0.000512040 -0.003346579 20 6 -0.000623573 0.004238252 -0.004886147 21 1 0.000374670 -0.001466978 0.000154363 22 1 0.000284363 0.000018248 0.000429713 23 1 -0.000251054 0.001687120 -0.000126893 24 1 0.000200838 0.000922128 0.000189741 25 1 -0.000185294 -0.001069073 0.000559534 26 26 0.029959008 0.035542304 0.080001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.080001163 RMS 0.014487324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031420870 RMS 0.006143764 Search for a local minimum. Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.50D-02 DEPred=-3.13D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 5.0454D-01 1.0278D+00 Trust test= 1.12D+00 RLast= 3.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.529 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.77025. Iteration 1 RMS(Cart)= 0.14398441 RMS(Int)= 0.00572287 Iteration 2 RMS(Cart)= 0.01075225 RMS(Int)= 0.00297477 Iteration 3 RMS(Cart)= 0.00005768 RMS(Int)= 0.00297450 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00297450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88051 -0.00503 -0.05251 0.00000 -0.05251 2.82800 R2 2.05697 -0.00048 -0.00502 0.00000 -0.00502 2.05195 R3 2.05981 0.00082 0.00001 0.00000 0.00001 2.05982 R4 2.06259 0.00087 0.00494 0.00000 0.00494 2.06753 R5 2.83432 -0.01588 -0.13429 0.00000 -0.13429 2.70003 R6 2.34886 -0.03142 -0.10717 0.00000 -0.10717 2.24170 R7 2.70185 0.00513 0.02259 0.00000 0.01582 2.71767 R8 2.67340 -0.00224 -0.02777 0.00000 -0.02719 2.64621 R9 3.70219 0.02660 0.19898 0.00000 0.20181 3.90401 R10 2.66957 -0.00501 -0.03456 0.00000 -0.03245 2.63711 R11 2.03955 -0.00037 0.00196 0.00000 0.00196 2.04151 R12 3.63274 0.02836 0.26357 0.00000 0.26853 3.90126 R13 2.67772 -0.00421 -0.02012 0.00000 -0.02328 2.65444 R14 2.03886 -0.00003 0.00075 0.00000 0.00075 2.03961 R15 2.66838 -0.00746 -0.03665 0.00000 -0.04073 2.62765 R16 2.04004 0.00045 0.00284 0.00000 0.00284 2.04288 R17 2.03805 -0.00034 -0.00069 0.00000 -0.00069 2.03735 R18 2.68831 0.00085 -0.00139 0.00000 -0.00013 2.68818 R19 2.68478 -0.00148 -0.00763 0.00000 -0.00679 2.67799 R20 2.03840 0.00006 -0.00007 0.00000 -0.00007 2.03834 R21 3.94172 0.00029 0.01148 0.00000 0.01036 3.95208 R22 2.69425 0.00251 0.00914 0.00000 0.00920 2.70346 R23 2.03870 -0.00011 0.00046 0.00000 0.00046 2.03916 R24 3.93935 -0.00040 0.00729 0.00000 0.00703 3.94638 R25 2.69461 0.00357 0.00977 0.00000 0.00941 2.70402 R26 2.03851 0.00015 0.00012 0.00000 0.00012 2.03862 R27 3.93277 -0.00165 -0.00434 0.00000 -0.00390 3.92888 R28 2.68952 0.00027 0.00076 0.00000 0.00267 2.69219 R29 2.03837 -0.00016 -0.00013 0.00000 -0.00013 2.03824 R30 3.93369 -0.00121 -0.00272 0.00000 -0.00360 3.93009 R31 2.03837 0.00006 -0.00013 0.00000 -0.00013 2.03824 R32 3.93909 -0.00024 0.00684 0.00000 0.00612 3.94522 A1 1.89857 -0.00115 -0.02135 0.00000 -0.02124 1.87733 A2 1.92314 0.00219 0.02214 0.00000 0.02216 1.94529 A3 1.91579 0.00165 0.00913 0.00000 0.00909 1.92487 A4 1.91365 -0.00012 0.00535 0.00000 0.00551 1.91917 A5 1.91257 -0.00021 0.00343 0.00000 0.00347 1.91604 A6 1.90012 -0.00234 -0.01862 0.00000 -0.01874 1.88138 A7 2.08512 -0.00384 -0.01642 0.00000 -0.01643 2.06869 A8 2.10087 0.00134 0.01146 0.00000 0.01146 2.11233 A9 2.09719 0.00250 0.00495 0.00000 0.00495 2.10214 A10 2.19723 -0.00038 -0.00309 0.00000 -0.01313 2.18409 A11 2.20026 0.00254 0.00226 0.00000 0.01046 2.21072 A12 2.00035 0.02135 0.12360 0.00000 0.11915 2.11950 A13 1.88515 -0.00219 0.00034 0.00000 0.00194 1.88709 A14 1.44221 -0.02745 -0.19029 0.00000 -0.18159 1.26061 A15 1.88242 -0.00163 -0.00449 0.00000 -0.00790 1.87452 A16 2.19458 -0.00119 -0.00778 0.00000 -0.01608 2.17851 A17 2.20577 0.00277 0.01202 0.00000 0.02368 2.22945 A18 1.42022 -0.02771 -0.18430 0.00000 -0.17162 1.24860 A19 1.98100 0.02206 0.15753 0.00000 0.15323 2.13423 A20 1.87953 0.00106 -0.00960 0.00000 -0.00659 1.87294 A21 2.20059 -0.00018 0.00285 0.00000 0.00090 2.20148 A22 2.20202 -0.00100 0.00540 0.00000 0.00306 2.20508 A23 1.89895 0.00171 0.02477 0.00000 0.02265 1.92159 A24 2.19274 -0.00091 -0.01104 0.00000 -0.01011 2.18262 A25 2.19105 -0.00086 -0.01402 0.00000 -0.01305 2.17801 A26 1.87865 0.00106 -0.01117 0.00000 -0.01057 1.86807 A27 2.19496 -0.00174 -0.00711 0.00000 -0.00782 2.18714 A28 2.20845 0.00052 0.01677 0.00000 0.01543 2.22388 A29 1.88793 0.00077 0.00526 0.00000 0.00590 1.89382 A30 2.19355 -0.00187 -0.00960 0.00000 -0.00943 2.18412 A31 2.20131 0.00109 0.00414 0.00000 0.00325 2.20457 A32 2.16932 0.00023 -0.00406 0.00000 -0.00412 2.16520 A33 1.88032 -0.00088 -0.00821 0.00000 -0.00799 1.87233 A34 2.20344 0.00169 0.00790 0.00000 0.00764 2.21108 A35 2.19926 -0.00080 0.00050 0.00000 0.00047 2.19973 A36 2.17526 0.00075 0.00644 0.00000 0.00667 2.18193 A37 1.88839 -0.00006 0.00609 0.00000 0.00542 1.89382 A38 2.19628 -0.00019 -0.00477 0.00000 -0.00475 2.19153 A39 2.19830 0.00025 -0.00120 0.00000 -0.00057 2.19773 A40 2.17476 0.00048 0.00556 0.00000 0.00616 2.18091 A41 1.87890 -0.00140 -0.01073 0.00000 -0.00915 1.86975 A42 2.19669 -0.00116 -0.00404 0.00000 -0.00418 2.19251 A43 2.20740 0.00257 0.01491 0.00000 0.01343 2.22084 A44 2.17118 0.00027 -0.00078 0.00000 -0.00083 2.17034 A45 1.88922 0.00157 0.00755 0.00000 0.00572 1.89494 A46 2.20061 0.00042 0.00289 0.00000 0.00385 2.20446 A47 2.19287 -0.00202 -0.01081 0.00000 -0.01004 2.18283 A48 2.16724 -0.00015 -0.00775 0.00000 -0.00752 2.15972 A49 2.60370 -0.00731 -0.05893 0.00000 -0.05798 2.54572 A50 2.17967 -0.00580 -0.03666 0.00000 -0.03741 2.14226 A51 2.10812 -0.00074 0.00528 0.00000 0.00367 2.11180 A52 2.44315 0.00550 0.05186 0.00000 0.04898 2.49213 A53 2.30174 0.00342 0.02924 0.00000 0.02585 2.32759 A54 2.05259 -0.00198 -0.00793 0.00000 -0.00893 2.04366 A55 2.24431 -0.00574 -0.03501 0.00000 -0.03368 2.21063 A56 2.74926 -0.00589 -0.04312 0.00000 -0.04027 2.70899 A57 2.82769 0.00593 0.04481 0.00000 0.04130 2.86898 A58 1.16968 0.00063 -0.00326 0.00000 -0.00274 1.16694 A59 1.17177 0.00061 0.00046 0.00000 0.00057 1.17235 A60 1.17537 0.00175 0.00683 0.00000 0.00664 1.18202 A61 1.17034 0.00032 -0.00208 0.00000 -0.00109 1.16925 A62 1.16982 0.00058 -0.00301 0.00000 -0.00186 1.16796 A63 3.27990 -0.00014 0.00574 0.00000 0.00424 3.28414 A64 2.96724 0.00804 0.06881 0.00000 0.06755 3.03479 D1 3.13978 -0.00003 -0.00321 0.00000 -0.00317 3.13661 D2 0.00103 0.00004 0.00182 0.00000 0.00188 0.00290 D3 -1.04514 0.00043 0.00365 0.00000 0.00352 -1.04161 D4 2.09930 0.00050 0.00868 0.00000 0.00857 2.10787 D5 1.04727 -0.00005 0.00013 0.00000 0.00019 1.04746 D6 -2.09148 0.00001 0.00516 0.00000 0.00523 -2.08625 D7 -0.00413 -0.00458 -0.00731 0.00000 -0.00546 -0.00958 D8 3.09744 -0.00601 -0.02806 0.00000 -0.02643 3.07101 D9 1.36683 0.01271 0.12779 0.00000 0.12429 1.49112 D10 3.13463 -0.00464 -0.01233 0.00000 -0.01046 3.12417 D11 -0.04699 -0.00608 -0.03308 0.00000 -0.03143 -0.07842 D12 -1.77760 0.01264 0.12277 0.00000 0.11928 -1.65831 D13 3.10506 -0.00174 -0.02205 0.00000 -0.02094 3.08411 D14 -0.00703 0.00006 -0.01244 0.00000 -0.01257 -0.01959 D15 -0.00252 -0.00061 -0.00445 0.00000 -0.00349 -0.00600 D16 -3.11460 0.00119 0.00516 0.00000 0.00488 -3.10971 D17 -3.09820 0.00198 0.03419 0.00000 0.03244 -3.06576 D18 -0.00495 -0.00142 -0.00877 0.00000 -0.01040 -0.01536 D19 0.00930 0.00077 0.01646 0.00000 0.01406 0.02336 D20 3.10254 -0.00263 -0.02650 0.00000 -0.02879 3.07376 D21 -1.08807 0.00882 0.04488 0.00000 0.05341 -1.03466 D22 2.00517 0.00542 0.00193 0.00000 0.01057 2.01574 D23 -1.01238 0.00313 0.01398 0.00000 0.01051 -1.00186 D24 -0.15349 -0.00062 -0.01088 0.00000 -0.01289 -0.16638 D25 0.68226 -0.00041 -0.01028 0.00000 -0.01510 0.66716 D26 1.50786 -0.00246 -0.01840 0.00000 -0.02725 1.48061 D27 3.06437 0.00952 0.07272 0.00000 0.07691 3.14128 D28 -2.35993 0.00577 0.04787 0.00000 0.05350 -2.30643 D29 -1.52418 0.00598 0.04847 0.00000 0.05129 -1.47289 D30 -0.69858 0.00393 0.04034 0.00000 0.03914 -0.65944 D31 -0.00523 0.00022 -0.00925 0.00000 -0.00839 -0.01361 D32 -3.10013 0.00304 0.03077 0.00000 0.03252 -3.06761 D33 3.10661 -0.00168 -0.01929 0.00000 -0.01796 3.08865 D34 0.01171 0.00114 0.02073 0.00000 0.02295 0.03466 D35 1.13602 -0.00928 -0.08106 0.00000 -0.08901 1.04701 D36 -1.95888 -0.00646 -0.04104 0.00000 -0.04810 -2.00698 D37 0.90832 -0.00259 -0.01028 0.00000 -0.01442 0.89390 D38 1.71196 -0.00421 -0.02219 0.00000 -0.02819 1.68376 D39 2.52371 -0.00408 -0.02264 0.00000 -0.02990 2.49381 D40 -2.87328 -0.00929 -0.06135 0.00000 -0.06300 -2.93627 D41 -0.04591 -0.00553 -0.03911 0.00000 -0.04176 -0.08768 D42 -1.29134 0.00337 0.02571 0.00000 0.02929 -1.26205 D43 -0.48771 0.00175 0.01379 0.00000 0.01552 -0.47219 D44 0.32404 0.00188 0.01334 0.00000 0.01381 0.33785 D45 1.21024 -0.00332 -0.02537 0.00000 -0.01928 1.19095 D46 -2.24558 0.00043 -0.00313 0.00000 0.00195 -2.24364 D47 0.01109 0.00028 0.01964 0.00000 0.01782 0.02891 D48 -3.09974 0.00236 0.03147 0.00000 0.03236 -3.06738 D49 3.10595 -0.00251 -0.02047 0.00000 -0.02328 3.08267 D50 -0.00488 -0.00043 -0.00864 0.00000 -0.00874 -0.01362 D51 -0.01264 -0.00066 -0.02237 0.00000 -0.01986 -0.03250 D52 -3.10541 0.00285 0.02143 0.00000 0.02501 -3.08040 D53 3.09823 -0.00274 -0.03414 0.00000 -0.03430 3.06393 D54 0.00546 0.00077 0.00966 0.00000 0.01058 0.01604 D55 0.00188 0.00021 0.00332 0.00000 0.00364 0.00552 D56 -3.12109 -0.00033 -0.00633 0.00000 -0.00597 -3.12705 D57 3.11475 -0.00035 -0.00488 0.00000 -0.00496 3.10980 D58 -0.00821 -0.00089 -0.01453 0.00000 -0.01457 -0.02278 D59 0.00166 0.00036 0.00293 0.00000 0.00210 0.00376 D60 3.11131 -0.00084 -0.01098 0.00000 -0.01130 3.10001 D61 -3.11106 0.00099 0.01143 0.00000 0.01109 -3.09997 D62 -0.00140 -0.00022 -0.00249 0.00000 -0.00231 -0.00372 D63 -0.62974 -0.00539 -0.04227 0.00000 -0.04160 -0.67134 D64 -2.75879 0.00163 0.00511 0.00000 0.00514 -2.75366 D65 2.76226 0.00048 0.00103 0.00000 0.00122 2.76348 D66 -0.00469 -0.00070 -0.00831 0.00000 -0.00800 -0.01270 D67 -3.12533 -0.00078 -0.01383 0.00000 -0.01375 -3.13907 D68 3.11833 -0.00013 0.00144 0.00000 0.00162 3.11995 D69 -0.00231 -0.00020 -0.00408 0.00000 -0.00412 -0.00643 D70 -0.79546 0.00065 0.01121 0.00000 0.00914 -0.78632 D71 -0.04113 -0.00535 -0.04363 0.00000 -0.04036 -0.08149 D72 -2.75920 0.00102 0.00439 0.00000 0.00414 -2.75506 D73 2.76474 0.00115 0.00541 0.00000 0.00464 2.76938 D74 0.00571 0.00092 0.01010 0.00000 0.00924 0.01495 D75 -3.11581 0.00036 0.00301 0.00000 0.00294 -3.11287 D76 3.12631 0.00099 0.01557 0.00000 0.01495 3.14126 D77 0.00479 0.00043 0.00848 0.00000 0.00865 0.01344 D78 -0.39184 0.00580 0.05349 0.00000 0.05000 -0.34184 D79 0.55991 -0.00444 -0.03476 0.00000 -0.03082 0.52909 D80 2.76086 0.00004 -0.00145 0.00000 -0.00150 2.75936 D81 -2.76423 -0.00061 -0.00452 0.00000 -0.00440 -2.76863 D82 -0.00454 -0.00079 -0.00804 0.00000 -0.00697 -0.01152 D83 -3.11437 0.00035 0.00555 0.00000 0.00591 -3.10847 D84 3.11682 -0.00029 -0.00123 0.00000 -0.00080 3.11601 D85 0.00698 0.00085 0.01236 0.00000 0.01208 0.01906 D86 0.19844 0.00619 0.05621 0.00000 0.05580 0.25424 D87 0.87636 0.00127 0.01164 0.00000 0.00974 0.88609 D88 -2.76880 -0.00185 -0.01261 0.00000 -0.01175 -2.78056 D89 2.75657 -0.00172 -0.00905 0.00000 -0.00871 2.74786 D90 0.70882 0.00647 0.04730 0.00000 0.05061 0.75943 D91 -0.86014 -0.00224 -0.00717 0.00000 -0.00937 -0.86951 D92 -2.76259 -0.00035 -0.00160 0.00000 -0.00226 -2.76485 D93 2.75893 -0.00115 -0.00487 0.00000 -0.00517 2.75376 Item Value Threshold Converged? Maximum Force 0.031421 0.000450 NO RMS Force 0.006144 0.000300 NO Maximum Displacement 0.630784 0.001800 NO RMS Displacement 0.142915 0.001200 NO Predicted change in Energy=-2.572973D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008963 -0.359463 -0.021489 2 6 0 -0.031773 -0.153296 1.460197 3 6 0 1.204412 -0.039124 2.167485 4 6 0 2.510207 -0.117458 1.570006 5 6 0 3.445531 0.116355 2.578926 6 6 0 2.730868 0.351232 3.765173 7 6 0 1.365223 0.233167 3.531626 8 1 0 0.563517 0.407289 4.231121 9 1 0 3.173057 0.628122 4.711991 10 1 0 4.514634 0.190853 2.450891 11 1 0 2.698944 -0.288890 0.520205 12 8 0 -1.064357 -0.093331 2.041036 13 1 0 -1.016808 -0.426344 -0.371322 14 1 0 0.520834 0.461074 -0.524311 15 1 0 0.542985 -1.283758 -0.261343 16 6 0 3.430733 3.415826 2.680428 17 6 0 3.043076 3.375364 1.312344 18 6 0 1.615728 3.463226 1.272419 19 6 0 1.127656 3.540279 2.615304 20 6 0 2.262652 3.519547 3.476097 21 1 0 2.223375 3.535021 4.553861 22 1 0 0.089780 3.589954 2.904613 23 1 0 1.011427 3.456655 0.378792 24 1 0 3.697692 3.285935 0.459177 25 1 0 4.444596 3.341028 3.040916 26 26 0 2.185188 1.771140 2.337833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496514 0.000000 3 C 2.514622 1.428792 0.000000 4 C 2.974499 2.544602 1.438129 0.000000 5 C 4.335731 3.662773 2.283872 1.395500 0.000000 6 C 4.717273 3.633132 2.243892 2.255465 1.404668 7 C 3.849062 2.528195 1.400315 2.298234 2.291062 8 H 4.356619 2.889056 2.206496 3.338636 3.334726 9 H 5.778637 4.632032 3.285619 3.296564 2.210456 10 H 5.168808 4.665804 3.330281 2.211050 1.079316 11 H 2.744888 2.891156 2.238200 1.080320 2.227094 12 O 2.340267 1.186255 2.272937 3.605545 4.546689 13 H 1.085847 2.097453 3.395482 4.037821 5.376891 14 H 1.090011 2.149673 2.821922 2.945923 4.278173 15 H 1.094089 2.138221 2.808168 2.929856 4.295605 16 C 5.767293 5.120209 4.142015 3.816346 3.301065 17 C 4.993384 4.682734 3.971231 3.542618 3.519565 18 C 4.343829 3.978537 3.638238 3.702695 4.031958 19 C 4.838610 4.039932 3.608124 4.047608 4.134867 20 C 5.688492 4.776821 3.936556 4.113668 3.712928 21 H 6.403472 5.316027 4.416739 4.725068 4.132954 22 H 4.915944 4.014105 3.867295 4.624342 4.840767 23 H 3.965844 3.910173 3.931557 4.054579 4.682206 24 H 5.208329 5.171002 4.493414 3.771888 3.821408 25 H 6.538104 5.894646 4.763097 4.226885 3.407357 26 Fe 3.852509 3.064085 2.065912 2.064460 2.094017 6 7 8 9 10 6 C 0.000000 7 C 1.390493 0.000000 8 H 2.217580 1.078120 0.000000 9 H 1.081048 2.194884 2.662650 0.000000 10 H 2.221459 3.329950 4.339054 2.665259 0.000000 11 H 3.307657 3.334668 4.337696 4.317032 2.693405 12 O 4.192137 2.869027 2.774358 5.060649 5.601239 13 H 5.635627 4.619743 4.937089 6.671352 6.240406 14 H 4.826592 4.149163 4.755927 5.872057 4.987512 15 H 4.865476 4.166983 4.800239 5.941937 5.030376 16 C 3.325390 3.888468 4.435861 3.459037 3.409982 17 C 3.906305 4.196881 4.845301 4.372852 3.688209 18 C 4.140274 3.949690 4.381759 4.721625 4.527790 19 C 3.750002 3.439924 3.569978 4.130426 4.766268 20 C 3.215745 3.407163 3.625365 3.273623 4.147610 21 H 3.319050 3.561409 3.555559 3.062182 4.566816 22 H 4.266759 3.645260 3.480432 4.641730 5.598132 23 H 4.905885 4.522877 4.933528 5.608018 5.218383 24 H 4.525135 4.919324 5.686582 5.042384 3.770126 25 H 3.521405 4.402515 5.008612 3.430621 3.205719 26 Fe 2.085955 2.112545 2.841557 2.814073 2.817163 11 12 13 14 15 11 H 0.000000 12 O 4.063693 0.000000 13 H 3.823680 2.435699 0.000000 14 H 2.529352 3.066138 1.781926 0.000000 15 H 2.499748 3.049855 1.783314 1.764676 0.000000 16 C 4.350517 5.738365 6.622391 5.241032 6.251336 17 C 3.764661 5.425296 5.811228 4.269436 5.516735 18 C 3.977130 4.519151 4.976032 3.666054 5.102653 19 C 4.639065 4.282269 5.408582 4.439248 5.646971 20 C 4.840645 5.116764 6.413076 5.328363 6.324354 21 H 5.578427 5.503491 7.102720 6.175405 7.016448 22 H 5.247721 3.955299 5.299711 4.661890 5.829387 23 H 4.110574 4.435577 4.444558 3.166983 4.806322 24 H 3.712223 6.049696 6.057826 4.363429 5.599413 25 H 4.751588 6.568344 7.460790 6.033314 6.893195 26 Fe 2.794896 3.758175 4.735106 3.560647 4.334161 16 17 18 19 20 16 C 0.000000 17 C 1.422522 0.000000 18 C 2.297603 1.430607 0.000000 19 C 2.307356 2.322442 1.430906 0.000000 20 C 1.417130 2.304708 2.297363 1.424644 0.000000 21 H 2.231965 3.347362 3.338001 2.226799 1.078591 22 H 3.352990 3.362042 2.237998 1.078588 2.247871 23 H 3.339496 2.237348 1.078792 2.241092 3.341080 24 H 2.241003 1.079080 2.242179 3.364322 3.348988 25 H 1.078641 2.225623 3.338414 3.350066 2.232069 26 Fe 2.091350 2.088333 2.079073 2.079716 2.087719 21 22 23 24 25 21 H 0.000000 22 H 2.697270 0.000000 23 H 4.348122 2.692021 0.000000 24 H 4.359139 4.369166 2.692884 0.000000 25 H 2.694524 4.364054 4.345909 2.688173 0.000000 26 Fe 2.832581 2.831970 2.838400 2.848090 2.839683 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973090 -1.056454 -1.040136 2 6 0 2.433263 -0.436411 0.210339 3 6 0 1.434326 0.578331 0.092563 4 6 0 0.899569 1.073496 -1.147220 5 6 0 -0.098916 1.996102 -0.832187 6 6 0 -0.188561 2.053055 0.568460 7 6 0 0.758919 1.212666 1.142480 8 1 0 0.899585 1.003290 2.190678 9 1 0 -0.916713 2.630171 1.121087 10 1 0 -0.741851 2.503113 -1.535393 11 1 0 1.208649 0.742822 -2.128146 12 8 0 2.827999 -0.770223 1.278025 13 1 0 3.715771 -1.792279 -0.746794 14 1 0 2.184268 -1.534937 -1.620600 15 1 0 3.437305 -0.293433 -1.672065 16 6 0 -2.647964 -0.023617 -0.266398 17 6 0 -2.017499 -0.936670 -1.156577 18 6 0 -1.245059 -1.840718 -0.361172 19 6 0 -1.388136 -1.471866 1.013954 20 6 0 -2.266872 -0.351401 1.058587 21 1 0 -2.550816 0.178148 1.954305 22 1 0 -0.902671 -1.954336 1.847560 23 1 0 -0.644588 -2.653271 -0.739303 24 1 0 -2.095640 -0.945764 -2.232786 25 1 0 -3.278013 0.799485 -0.564740 26 26 0 -0.569855 0.103835 -0.069006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1728704 0.6170875 0.5430296 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1260.6558140059 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.79D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999096 -0.036789 0.021253 0.001298 Ang= -4.87 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. SCF Done: E(RB3LYP) = -1803.59640678 A.U. after 20 cycles NFock= 20 Conv=0.43D-08 -V/T= 2.0016 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 -0.000818705 -0.003916051 -0.010553118 2 6 0.021323555 -0.003577039 -0.024010244 3 6 0.018334404 -0.005570784 -0.019462659 4 6 -0.008881700 -0.002663884 -0.017733202 5 6 0.015438770 0.002531081 -0.006470536 6 6 0.015416324 0.004098950 0.027144166 7 6 -0.012961565 0.007792381 0.008165576 8 1 0.000301535 -0.001327087 0.000135739 9 1 0.000385651 -0.001067289 -0.000559709 10 1 -0.000040960 -0.001596234 0.001200821 11 1 0.002269020 -0.002181213 0.002685705 12 8 -0.056843859 0.002528586 0.027817519 13 1 -0.000776428 -0.000397740 -0.003090186 14 1 0.000641862 0.000709844 -0.001077198 15 1 -0.000772965 0.000442114 -0.001313455 16 6 0.001804410 -0.000229029 -0.004487001 17 6 -0.009670906 0.000754591 -0.000657696 18 6 -0.000828165 -0.001605349 -0.003400457 19 6 0.004877037 0.000616999 -0.008517754 20 6 -0.006391083 0.000799376 -0.001093478 21 1 0.001114027 -0.000716388 0.000324158 22 1 0.000653591 0.000220796 0.001132969 23 1 -0.000443925 0.000840723 0.000034175 24 1 0.000086686 0.000357159 0.000689104 25 1 -0.000190531 -0.000478775 0.001264767 26 26 0.015973920 0.003634262 0.031831997 ------------------------------------------------------------------- Cartesian Forces: Max 0.056843859 RMS 0.011037724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063227591 RMS 0.006361441 Search for a local minimum. Step number 3 out of a maximum of 156 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 --- 0.00237 0.00237 0.00237 0.01787 0.01790 Eigenvalues --- 0.01794 0.01832 0.02863 0.03181 0.03193 Eigenvalues --- 0.03431 0.03537 0.03622 0.03747 0.03751 Eigenvalues --- 0.03789 0.03906 0.04512 0.04746 0.04941 Eigenvalues --- 0.05135 0.05212 0.05633 0.06139 0.07015 Eigenvalues --- 0.07276 0.07339 0.07925 0.09696 0.10601 Eigenvalues --- 0.11572 0.12013 0.12536 0.13386 0.14545 Eigenvalues --- 0.15866 0.15887 0.15981 0.16000 0.16018 Eigenvalues --- 0.16029 0.17621 0.18937 0.20215 0.21711 Eigenvalues --- 0.24989 0.25021 0.28519 0.29720 0.30585 Eigenvalues --- 0.31407 0.31536 0.34811 0.34813 0.34815 Eigenvalues --- 0.35167 0.35301 0.35526 0.36152 0.36152 Eigenvalues --- 0.36152 0.36152 0.36152 0.36152 0.36152 Eigenvalues --- 0.36152 0.36157 0.37014 0.38302 0.41995 Eigenvalues --- 0.44459 0.81824 RFO step: Lambda=-1.42549066D-02 EMin= 2.36820015D-03 Quartic linear search produced a step of -0.14005. Iteration 1 RMS(Cart)= 0.03969103 RMS(Int)= 0.00042658 Iteration 2 RMS(Cart)= 0.00059902 RMS(Int)= 0.00026794 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00026794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82800 0.01626 0.00735 0.03583 0.04318 2.87119 R2 2.05195 0.00175 0.00070 0.00318 0.00388 2.05584 R3 2.05982 0.00133 -0.00000 0.00347 0.00347 2.06329 R4 2.06753 -0.00046 -0.00069 -0.00002 -0.00071 2.06682 R5 2.70003 0.03861 0.01881 0.08153 0.10034 2.80037 R6 2.24170 0.06323 0.01501 0.04925 0.06425 2.30595 R7 2.71767 0.00352 -0.00222 0.01051 0.00882 2.72650 R8 2.64621 0.02044 0.00381 0.03465 0.03833 2.68455 R9 3.90401 0.00639 -0.02826 0.06187 0.03375 3.93776 R10 2.63711 0.01690 0.00455 0.02377 0.02812 2.66523 R11 2.04151 -0.00187 -0.00027 -0.00409 -0.00436 2.03715 R12 3.90126 0.00478 -0.03761 0.08247 0.04401 3.94527 R13 2.65444 0.01524 0.00326 0.02836 0.03202 2.68646 R14 2.03961 -0.00029 -0.00010 -0.00057 -0.00067 2.03894 R15 2.62765 0.01990 0.00570 0.03528 0.04143 2.66908 R16 2.04288 -0.00060 -0.00040 -0.00078 -0.00118 2.04171 R17 2.03735 -0.00035 0.00010 -0.00102 -0.00093 2.03643 R18 2.68818 0.00085 0.00002 0.00048 0.00053 2.68871 R19 2.67799 0.00148 0.00095 0.00270 0.00352 2.68151 R20 2.03834 0.00027 0.00001 0.00063 0.00064 2.03897 R21 3.95208 -0.00189 -0.00145 -0.00921 -0.01063 3.94145 R22 2.70346 -0.00232 -0.00129 -0.00768 -0.00947 2.69398 R23 2.03916 -0.00052 -0.00006 -0.00115 -0.00122 2.03795 R24 3.94638 -0.00109 -0.00098 0.00303 0.00220 3.94858 R25 2.70402 -0.00134 -0.00132 -0.00485 -0.00647 2.69755 R26 2.03862 0.00022 -0.00002 0.00057 0.00055 2.03917 R27 3.92888 0.00174 0.00055 0.01648 0.01737 3.94625 R28 2.69219 -0.00029 -0.00037 -0.00214 -0.00238 2.68980 R29 2.03824 -0.00031 0.00002 -0.00079 -0.00077 2.03746 R30 3.93009 -0.00126 0.00050 0.00069 0.00124 3.93134 R31 2.03824 0.00027 0.00002 0.00062 0.00063 2.03888 R32 3.94522 -0.00176 -0.00086 -0.01257 -0.01350 3.93172 A1 1.87733 0.00357 0.00297 0.01415 0.01705 1.89438 A2 1.94529 -0.00024 -0.00310 0.00341 0.00029 1.94559 A3 1.92487 0.00146 -0.00127 0.00947 0.00816 1.93303 A4 1.91917 -0.00166 -0.00077 -0.00660 -0.00742 1.91175 A5 1.91604 -0.00217 -0.00049 -0.00894 -0.00952 1.90652 A6 1.88138 -0.00104 0.00262 -0.01173 -0.00910 1.87228 A7 2.06869 -0.00084 0.00230 -0.00735 -0.00505 2.06364 A8 2.11233 -0.00370 -0.00160 -0.00939 -0.01100 2.10132 A9 2.10214 0.00455 -0.00069 0.01668 0.01598 2.11812 A10 2.18409 0.00337 0.00184 0.02015 0.02202 2.20611 A11 2.21072 -0.00047 -0.00147 -0.00647 -0.00785 2.20287 A12 2.11950 0.00246 -0.01669 0.04730 0.03033 2.14983 A13 1.88709 -0.00288 -0.00027 -0.01431 -0.01472 1.87237 A14 1.26061 -0.00290 0.02543 -0.07656 -0.05183 1.20879 A15 1.87452 0.00377 0.00111 0.01354 0.01487 1.88939 A16 2.17851 -0.00225 0.00225 -0.01269 -0.01022 2.16829 A17 2.22945 -0.00146 -0.00332 -0.00042 -0.00426 2.22519 A18 1.24860 0.00047 0.02403 -0.04696 -0.02391 1.22469 A19 2.13423 0.00184 -0.02146 0.06316 0.04212 2.17635 A20 1.87294 0.00270 0.00092 0.00371 0.00428 1.87722 A21 2.20148 -0.00038 -0.00013 0.00320 0.00320 2.20469 A22 2.20508 -0.00222 -0.00043 -0.00572 -0.00601 2.19907 A23 1.92159 -0.00769 -0.00317 -0.01704 -0.01995 1.90164 A24 2.18262 0.00319 0.00142 0.00538 0.00668 2.18930 A25 2.17801 0.00449 0.00183 0.01130 0.01299 2.19100 A26 1.86807 0.00415 0.00148 0.01482 0.01601 1.88409 A27 2.18714 -0.00190 0.00110 -0.00895 -0.00783 2.17932 A28 2.22388 -0.00208 -0.00216 -0.00410 -0.00620 2.21768 A29 1.89382 -0.00112 -0.00083 -0.00269 -0.00369 1.89014 A30 2.18412 0.00131 0.00132 0.00445 0.00589 2.19002 A31 2.20457 -0.00021 -0.00046 -0.00193 -0.00234 2.20223 A32 2.16520 -0.00043 0.00058 -0.00661 -0.00609 2.15911 A33 1.87233 0.00165 0.00112 0.00589 0.00729 1.87962 A34 2.21108 -0.00028 -0.00107 -0.00033 -0.00164 2.20944 A35 2.19973 -0.00138 -0.00007 -0.00553 -0.00563 2.19410 A36 2.18193 0.00007 -0.00093 0.00374 0.00278 2.18471 A37 1.89382 -0.00117 -0.00076 -0.00558 -0.00650 1.88732 A38 2.19153 0.00032 0.00067 0.00369 0.00446 2.19599 A39 2.19773 0.00086 0.00008 0.00201 0.00211 2.19984 A40 2.18091 0.00115 -0.00086 0.01032 0.00948 2.19039 A41 1.86975 0.00207 0.00128 0.00805 0.00951 1.87925 A42 2.19251 -0.00154 0.00059 -0.00487 -0.00431 2.18820 A43 2.22084 -0.00053 -0.00188 -0.00320 -0.00523 2.21560 A44 2.17034 -0.00005 0.00012 0.00064 0.00069 2.17103 A45 1.89494 -0.00143 -0.00080 -0.00559 -0.00654 1.88839 A46 2.20446 0.00063 -0.00054 0.00173 0.00124 2.20569 A47 2.18283 0.00079 0.00141 0.00379 0.00532 2.18815 A48 2.15972 -0.00039 0.00105 -0.00808 -0.00710 2.15262 A49 2.54572 -0.00301 0.00812 -0.03817 -0.03035 2.51537 A50 2.14226 -0.00292 0.00524 -0.03655 -0.03131 2.11095 A51 2.11180 -0.00064 -0.00051 -0.00946 -0.01024 2.10156 A52 2.49213 0.00091 -0.00686 0.01843 0.01113 2.50326 A53 2.32759 -0.00034 -0.00362 0.01037 0.00687 2.33446 A54 2.04366 -0.00022 0.00125 -0.00546 -0.00423 2.03943 A55 2.21063 -0.00089 0.00472 -0.02207 -0.01758 2.19306 A56 2.70899 -0.00050 0.00564 -0.02232 -0.01712 2.69187 A57 2.86898 0.00040 -0.00578 0.02361 0.01813 2.88711 A58 1.16694 0.00047 0.00038 -0.00009 0.00022 1.16716 A59 1.17235 0.00014 -0.00008 -0.00109 -0.00126 1.17108 A60 1.18202 -0.00108 -0.00093 -0.00644 -0.00767 1.17435 A61 1.16925 0.00052 0.00015 0.00110 0.00113 1.17038 A62 1.16796 0.00062 0.00026 0.00158 0.00180 1.16976 A63 3.28414 -0.00050 -0.00059 -0.01055 -0.01150 3.27264 A64 3.03479 0.00337 -0.00946 0.04668 0.03704 3.07184 D1 3.13661 0.00021 0.00044 0.00707 0.00757 -3.13901 D2 0.00290 0.00031 -0.00026 0.01514 0.01487 0.01777 D3 -1.04161 0.00032 -0.00049 0.01011 0.00967 -1.03195 D4 2.10787 0.00042 -0.00120 0.01818 0.01697 2.12484 D5 1.04746 -0.00017 -0.00003 0.00387 0.00383 1.05129 D6 -2.08625 -0.00007 -0.00073 0.01194 0.01114 -2.07511 D7 -0.00958 -0.00085 0.00076 0.01227 0.01274 0.00315 D8 3.07101 -0.00047 0.00370 -0.00321 0.00027 3.07128 D9 1.49112 0.00201 -0.01741 0.07185 0.05506 1.54618 D10 3.12417 -0.00098 0.00146 0.00413 0.00523 3.12940 D11 -0.07842 -0.00061 0.00440 -0.01135 -0.00723 -0.08566 D12 -1.65831 0.00187 -0.01671 0.06371 0.04756 -1.61076 D13 3.08411 0.00111 0.00293 -0.00144 0.00126 3.08538 D14 -0.01959 -0.00035 0.00176 -0.01320 -0.01138 -0.03098 D15 -0.00600 0.00077 0.00049 0.01162 0.01185 0.00584 D16 -3.10971 -0.00069 -0.00068 -0.00014 -0.00080 -3.11051 D17 -3.06576 -0.00185 -0.00454 -0.00793 -0.01262 -3.07838 D18 -0.01536 -0.00003 0.00146 0.01175 0.01306 -0.00229 D19 0.02336 -0.00136 -0.00197 -0.02025 -0.02205 0.00131 D20 3.07376 0.00046 0.00403 -0.00057 0.00363 3.07739 D21 -1.03466 -0.00074 -0.00748 -0.00047 -0.00846 -1.04312 D22 2.01574 0.00108 -0.00148 0.01920 0.01722 2.03296 D23 -1.00186 0.00196 -0.00147 0.01420 0.01201 -0.98986 D24 -0.16638 -0.00200 0.00181 -0.02652 -0.02413 -0.19051 D25 0.66716 -0.00336 0.00211 -0.04142 -0.03873 0.62843 D26 1.48061 -0.00420 0.00382 -0.05998 -0.05603 1.42458 D27 3.14128 0.00399 -0.01077 0.06114 0.04931 -3.09260 D28 -2.30643 0.00003 -0.00749 0.02043 0.01317 -2.29326 D29 -1.47289 -0.00133 -0.00718 0.00552 -0.00143 -1.47431 D30 -0.65944 -0.00216 -0.00548 -0.01304 -0.01873 -0.67817 D31 -0.01361 0.00014 0.00117 0.00168 0.00296 -0.01066 D32 -3.06761 -0.00100 -0.00455 -0.01202 -0.01657 -3.08418 D33 3.08865 0.00163 0.00252 0.01355 0.01599 3.10464 D34 0.03466 0.00049 -0.00321 -0.00015 -0.00354 0.03112 D35 1.04701 -0.00099 0.01247 -0.03351 -0.02067 1.02634 D36 -2.00698 -0.00213 0.00674 -0.04721 -0.04020 -2.04718 D37 0.89390 0.00032 0.00202 0.01089 0.01336 0.90727 D38 1.68376 0.00091 0.00395 0.00514 0.00955 1.69331 D39 2.49381 -0.00006 0.00419 -0.00259 0.00186 2.49567 D40 -2.93627 -0.00262 0.00882 -0.03899 -0.02963 -2.96590 D41 -0.08768 -0.00080 0.00585 -0.00817 -0.00207 -0.08975 D42 -1.26205 0.00176 -0.00410 0.03544 0.03127 -1.23078 D43 -0.47219 0.00235 -0.00217 0.02969 0.02745 -0.44474 D44 0.33785 0.00138 -0.00193 0.02196 0.01977 0.35762 D45 1.19095 -0.00118 0.00270 -0.01444 -0.01172 1.17924 D46 -2.24364 0.00064 -0.00027 0.01638 0.01584 -2.22779 D47 0.02891 -0.00118 -0.00250 -0.01502 -0.01733 0.01158 D48 -3.06738 -0.00093 -0.00453 -0.00685 -0.01143 -3.07881 D49 3.08267 0.00008 0.00326 -0.00071 0.00271 3.08538 D50 -0.01362 0.00033 0.00122 0.00746 0.00861 -0.00501 D51 -0.03250 0.00162 0.00278 0.02196 0.02454 -0.00796 D52 -3.08040 -0.00028 -0.00350 0.00204 -0.00179 -3.08219 D53 3.06393 0.00133 0.00480 0.01363 0.01844 3.08237 D54 0.01604 -0.00057 -0.00148 -0.00629 -0.00790 0.00814 D55 0.00552 -0.00001 -0.00051 0.00087 0.00026 0.00578 D56 -3.12705 -0.00005 0.00084 -0.00257 -0.00177 -3.12882 D57 3.10980 -0.00026 0.00069 -0.00408 -0.00342 3.10638 D58 -0.02278 -0.00029 0.00204 -0.00751 -0.00544 -0.02822 D59 0.00376 -0.00019 -0.00029 -0.00370 -0.00395 -0.00019 D60 3.10001 -0.00022 0.00158 -0.00523 -0.00356 3.09645 D61 -3.09997 0.00002 -0.00155 0.00114 -0.00046 -3.10043 D62 -0.00372 -0.00001 0.00032 -0.00038 -0.00007 -0.00379 D63 -0.67134 -0.00101 0.00583 -0.03175 -0.02617 -0.69752 D64 -2.75366 -0.00017 -0.00072 -0.00171 -0.00232 -2.75598 D65 2.76348 0.00038 -0.00017 0.00128 0.00133 2.76480 D66 -0.01270 0.00021 0.00112 0.00230 0.00355 -0.00915 D67 -3.13907 -0.00013 0.00193 -0.00556 -0.00361 3.14051 D68 3.11995 0.00026 -0.00023 0.00575 0.00557 3.12552 D69 -0.00643 -0.00009 0.00058 -0.00212 -0.00158 -0.00800 D70 -0.78632 -0.00251 -0.00128 -0.03045 -0.03064 -0.81696 D71 -0.08149 -0.00024 0.00565 -0.02546 -0.02033 -0.10181 D72 -2.75506 0.00070 -0.00058 0.00238 0.00163 -2.75343 D73 2.76938 0.00035 -0.00065 0.00076 -0.00012 2.76926 D74 0.01495 -0.00032 -0.00129 -0.00450 -0.00592 0.00903 D75 -3.11287 -0.00020 -0.00041 -0.00292 -0.00340 -3.11627 D76 3.14126 0.00002 -0.00209 0.00342 0.00128 -3.14065 D77 0.01344 0.00015 -0.00121 0.00500 0.00379 0.01723 D78 -0.34184 0.00141 -0.00700 0.02311 0.01605 -0.32579 D79 0.52909 -0.00017 0.00432 -0.01112 -0.00692 0.52217 D80 2.75936 -0.00034 0.00021 0.00095 0.00121 2.76057 D81 -2.76863 0.00028 0.00062 0.00368 0.00434 -2.76429 D82 -0.01152 0.00031 0.00098 0.00502 0.00606 -0.00546 D83 -3.10847 0.00034 -0.00083 0.00658 0.00580 -3.10267 D84 3.11601 0.00017 0.00011 0.00339 0.00351 3.11952 D85 0.01906 0.00021 -0.00169 0.00495 0.00325 0.02231 D86 0.25424 0.00290 -0.00781 0.04652 0.03866 0.29290 D87 0.88609 0.00175 -0.00136 0.02954 0.02790 0.91399 D88 -2.78056 -0.00048 0.00165 -0.00016 0.00162 -2.77894 D89 2.74786 -0.00120 0.00122 -0.00224 -0.00093 2.74693 D90 0.75943 0.00355 -0.00709 0.05683 0.05006 0.80949 D91 -0.86951 0.00001 0.00131 -0.00305 -0.00184 -0.87136 D92 -2.76485 -0.00134 0.00032 -0.00418 -0.00409 -2.76893 D93 2.75376 -0.00039 0.00072 0.00053 0.00119 2.75496 Item Value Threshold Converged? Maximum Force 0.063228 0.000450 NO RMS Force 0.006361 0.000300 NO Maximum Displacement 0.157171 0.001800 NO RMS Displacement 0.039619 0.001200 NO Predicted change in Energy=-8.088889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040722 -0.420036 -0.071675 2 6 0 -0.077306 -0.165172 1.425716 3 6 0 1.210941 -0.034273 2.146330 4 6 0 2.529142 -0.121054 1.566255 5 6 0 3.475716 0.132656 2.580552 6 6 0 2.759218 0.390149 3.781099 7 6 0 1.375057 0.282696 3.521358 8 1 0 0.568377 0.469784 4.210961 9 1 0 3.200763 0.672860 4.725786 10 1 0 4.545945 0.189839 2.456078 11 1 0 2.721376 -0.322022 0.524733 12 8 0 -1.144148 -0.088075 2.013025 13 1 0 -1.063530 -0.485935 -0.436440 14 1 0 0.484699 0.377903 -0.600217 15 1 0 0.481721 -1.355058 -0.293026 16 6 0 3.444918 3.428860 2.702584 17 6 0 3.045457 3.392695 1.337486 18 6 0 1.622554 3.471887 1.300154 19 6 0 1.146168 3.544418 2.643845 20 6 0 2.278758 3.521899 3.505676 21 1 0 2.243292 3.529157 4.583995 22 1 0 0.109628 3.590671 2.936959 23 1 0 1.013028 3.469065 0.409709 24 1 0 3.694211 3.312804 0.479724 25 1 0 4.460301 3.355598 3.060110 26 26 0 2.212573 1.779086 2.371204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519367 0.000000 3 C 2.575853 1.481890 0.000000 4 C 3.062092 2.610606 1.442799 0.000000 5 C 4.439045 3.747841 2.312060 1.410380 0.000000 6 C 4.831143 3.728549 2.291237 2.284688 1.421614 7 C 3.925322 2.588756 1.420601 2.305939 2.306599 8 H 4.416305 2.928764 2.220284 3.344870 3.350300 9 H 5.892137 4.726361 3.333620 3.326261 2.229226 10 H 5.272476 4.749961 3.356847 2.226193 1.078959 11 H 2.827454 2.944315 2.234679 1.078013 2.236550 12 O 2.381957 1.220257 2.359472 3.700506 4.659824 13 H 1.087902 2.131467 3.471010 4.129311 5.485403 14 H 1.091847 2.171448 2.870686 3.020315 4.373056 15 H 1.093714 2.163889 2.868221 3.028469 4.408486 16 C 5.887291 5.191678 4.158528 3.838200 3.298605 17 C 5.103642 4.734750 3.970363 3.558841 3.515421 18 C 4.449209 4.016651 3.630233 3.715095 4.027914 19 C 4.949712 4.091673 3.613689 4.063189 4.131697 20 C 5.806572 4.844766 3.954037 4.134628 3.711540 21 H 6.518290 5.385904 4.439143 4.744734 4.131448 22 H 5.015999 4.052796 3.870168 4.637863 4.838950 23 H 4.057983 3.927948 3.915150 4.065114 4.680707 24 H 5.309224 5.216854 4.488555 3.785409 3.817664 25 H 6.657529 5.971343 4.783781 4.248304 3.403929 26 Fe 3.985114 3.149227 2.083771 2.087748 2.085686 6 7 8 9 10 6 C 0.000000 7 C 1.412414 0.000000 8 H 2.234034 1.077630 0.000000 9 H 1.080426 2.221728 2.689933 0.000000 10 H 2.233427 3.346337 4.356493 2.682237 0.000000 11 H 3.333548 3.340363 4.341732 4.343783 2.705763 12 O 4.311735 2.959550 2.841631 5.178450 5.714078 13 H 5.759215 4.711864 5.017454 6.795261 6.347404 14 H 4.936550 4.217723 4.812782 5.985843 5.086259 15 H 4.983096 4.246153 4.860396 6.057567 5.144142 16 C 3.296535 3.853968 4.393839 3.427607 3.429910 17 C 3.881811 4.151100 4.789175 4.347666 3.709582 18 C 4.116334 3.894348 4.312390 4.696834 4.544691 19 C 3.720846 3.385448 3.499010 4.098986 4.779848 20 C 3.180339 3.362939 3.569067 3.233540 4.164663 21 H 3.280882 3.524562 3.507743 3.015839 4.580533 22 H 4.239840 3.589643 3.401980 4.611793 5.610509 23 H 4.888269 4.468375 4.862398 5.588690 5.236645 24 H 4.507239 4.879710 5.636997 5.024126 3.792670 25 H 3.493908 4.378837 4.979905 3.399705 3.224007 26 Fe 2.053234 2.064817 2.793269 2.782860 2.824453 11 12 13 14 15 11 H 0.000000 12 O 4.148737 0.000000 13 H 3.908482 2.482875 0.000000 14 H 2.599640 3.114372 1.780463 0.000000 15 H 2.598451 3.092987 1.778691 1.759980 0.000000 16 C 4.397233 5.822701 6.745753 5.383282 6.374958 17 C 3.816375 5.488616 5.922361 4.404674 5.636708 18 C 4.025224 4.564664 5.088728 3.805110 5.209522 19 C 4.682016 4.340333 5.533052 4.581299 5.750789 20 C 4.884430 5.193862 6.540175 5.473730 6.437716 21 H 5.615848 5.582921 7.229163 6.316574 7.123484 22 H 5.286703 3.994845 5.419855 4.793138 5.918741 23 H 4.159810 4.458394 4.546436 3.294597 4.903906 24 H 3.763030 6.109559 6.156774 4.481170 5.718931 25 H 4.793421 6.660715 7.582608 6.170095 7.018753 26 Fe 2.843060 3.857740 4.872989 3.711900 4.462827 16 17 18 19 20 16 C 0.000000 17 C 1.422803 0.000000 18 C 2.299928 1.425594 0.000000 19 C 2.302402 2.310172 1.427484 0.000000 20 C 1.418994 2.303382 2.301615 1.423383 0.000000 21 H 2.234653 3.346925 3.342485 2.228923 1.078926 22 H 3.347428 3.349119 2.232081 1.078179 2.243500 23 H 3.342600 2.235480 1.079083 2.239367 3.345127 24 H 2.239804 1.078434 2.233870 3.351058 3.347180 25 H 1.078979 2.229482 3.341224 3.345506 2.232782 26 Fe 2.085724 2.089499 2.088264 2.080373 2.080578 21 22 23 24 25 21 H 0.000000 22 H 2.696115 0.000000 23 H 4.352220 2.686617 0.000000 24 H 4.358556 4.354819 2.686645 0.000000 25 H 2.695826 4.358759 4.349849 2.692047 0.000000 26 Fe 2.821371 2.832719 2.853489 2.850481 2.830595 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.109639 -0.952391 -1.067908 2 6 0 2.497249 -0.408860 0.211947 3 6 0 1.422611 0.605283 0.099402 4 6 0 0.878225 1.143824 -1.123418 5 6 0 -0.172885 2.022952 -0.789545 6 6 0 -0.296537 2.025239 0.626680 7 6 0 0.680982 1.165098 1.173971 8 1 0 0.814716 0.911535 2.212772 9 1 0 -1.049534 2.558356 1.188909 10 1 0 -0.813029 2.546109 -1.482853 11 1 0 1.223105 0.878020 -2.109581 12 8 0 2.897815 -0.791663 1.299161 13 1 0 3.872992 -1.681143 -0.803818 14 1 0 2.356884 -1.425516 -1.701661 15 1 0 3.566128 -0.147736 -1.651310 16 6 0 -2.660362 -0.083867 -0.284993 17 6 0 -1.992611 -0.958464 -1.186965 18 6 0 -1.197792 -1.854191 -0.413495 19 6 0 -1.367497 -1.522108 0.964414 20 6 0 -2.276748 -0.429382 1.036750 21 1 0 -2.580272 0.071638 1.942804 22 1 0 -0.874717 -2.010817 1.789521 23 1 0 -0.571016 -2.640768 -0.804479 24 1 0 -2.063322 -0.948519 -2.263032 25 1 0 -3.312911 0.727750 -0.567223 26 26 0 -0.596046 0.114446 -0.062476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1638356 0.5997596 0.5297091 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1252.4705202327 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.03D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999791 -0.015333 0.003602 -0.013071 Ang= -2.35 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) = -1803.60427185 A.U. after 16 cycles NFock= 16 Conv=0.82D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040398 -0.000663495 0.000683601 2 6 -0.002015483 -0.000935151 0.002936635 3 6 -0.000581004 -0.000881835 -0.013616062 4 6 -0.008594837 0.000886660 -0.006590428 5 6 0.000612133 0.000492531 -0.001314457 6 6 0.003283441 -0.002525010 0.008157525 7 6 -0.004764768 0.001197603 0.003171608 8 1 0.000032460 -0.001531504 0.000678544 9 1 -0.000274164 -0.001222611 -0.000581531 10 1 -0.000159965 -0.001074243 0.000155947 11 1 0.003067784 -0.000781938 0.000549325 12 8 0.003428004 0.000314601 -0.000187955 13 1 -0.000076528 0.000104075 -0.000279549 14 1 0.000401439 0.000630690 0.000425557 15 1 -0.000105141 -0.000016684 0.000500427 16 6 0.001507287 -0.000483763 -0.003524088 17 6 -0.005258796 0.001041986 -0.001879759 18 6 -0.000530864 -0.000843694 -0.001746995 19 6 0.000707363 0.000552075 -0.005482821 20 6 -0.004753581 0.001030910 -0.001777732 21 1 0.000847957 -0.000174659 -0.000083079 22 1 0.000170220 -0.000008658 0.001281911 23 1 -0.000217471 0.000321252 0.000332351 24 1 0.000730668 0.000034410 0.000418542 25 1 -0.000256753 -0.000171549 0.000611057 26 26 0.012760202 0.004708001 0.017161424 ------------------------------------------------------------------- Cartesian Forces: Max 0.017161424 RMS 0.003687895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005586360 RMS 0.001400440 Search for a local minimum. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.87D-03 DEPred=-8.09D-03 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 8.4853D-01 7.9808D-01 Trust test= 9.72D-01 RLast= 2.66D-01 DXMaxT set to 7.98D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01761 0.01787 Eigenvalues --- 0.01790 0.01792 0.02876 0.03181 0.03193 Eigenvalues --- 0.03419 0.03542 0.03581 0.03680 0.03749 Eigenvalues --- 0.03778 0.03889 0.04327 0.04729 0.04914 Eigenvalues --- 0.05156 0.05217 0.05537 0.06089 0.06910 Eigenvalues --- 0.06985 0.07193 0.07838 0.09840 0.11021 Eigenvalues --- 0.11573 0.11973 0.12624 0.13186 0.14673 Eigenvalues --- 0.15921 0.15938 0.15976 0.15993 0.16001 Eigenvalues --- 0.16058 0.17648 0.18887 0.20281 0.22206 Eigenvalues --- 0.24985 0.25070 0.28519 0.29596 0.31203 Eigenvalues --- 0.31463 0.33896 0.34787 0.34811 0.34830 Eigenvalues --- 0.34945 0.35350 0.35558 0.36143 0.36152 Eigenvalues --- 0.36152 0.36152 0.36152 0.36152 0.36152 Eigenvalues --- 0.36152 0.36190 0.37003 0.38017 0.41712 Eigenvalues --- 0.42500 0.86408 RFO step: Lambda=-4.12718407D-03 EMin= 2.36825513D-03 Quartic linear search produced a step of 0.06262. Iteration 1 RMS(Cart)= 0.04323884 RMS(Int)= 0.00121133 Iteration 2 RMS(Cart)= 0.00151408 RMS(Int)= 0.00031941 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00031941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87119 -0.00131 0.00270 -0.00161 0.00110 2.87229 R2 2.05584 0.00016 0.00024 0.00075 0.00099 2.05683 R3 2.06329 0.00045 0.00022 0.00191 0.00213 2.06542 R4 2.06682 -0.00014 -0.00004 -0.00019 -0.00024 2.06658 R5 2.80037 -0.00339 0.00628 -0.00602 0.00027 2.80063 R6 2.30595 -0.00307 0.00402 -0.00139 0.00263 2.30858 R7 2.72650 -0.00234 0.00055 -0.00721 -0.00681 2.71969 R8 2.68455 0.00482 0.00240 0.01722 0.01969 2.70423 R9 3.93776 0.00375 0.00211 0.04737 0.04962 3.98738 R10 2.66523 0.00209 0.00176 0.00792 0.00969 2.67492 R11 2.03715 0.00016 -0.00027 -0.00010 -0.00037 2.03678 R12 3.94527 0.00251 0.00276 0.03871 0.04152 3.98679 R13 2.68646 0.00559 0.00201 0.01455 0.01644 2.70290 R14 2.03894 -0.00023 -0.00004 -0.00073 -0.00077 2.03816 R15 2.66908 0.00488 0.00259 0.01343 0.01593 2.68501 R16 2.04171 -0.00094 -0.00007 -0.00270 -0.00277 2.03894 R17 2.03643 0.00014 -0.00006 0.00021 0.00015 2.03658 R18 2.68871 0.00058 0.00003 0.00073 0.00098 2.68968 R19 2.68151 0.00123 0.00022 0.00569 0.00584 2.68735 R20 2.03897 -0.00003 0.00004 0.00001 0.00005 2.03903 R21 3.94145 -0.00097 -0.00067 -0.01339 -0.01416 3.92729 R22 2.69398 -0.00134 -0.00059 -0.00650 -0.00742 2.68656 R23 2.03795 0.00010 -0.00008 0.00013 0.00005 2.03800 R24 3.94858 0.00012 0.00014 0.00891 0.00908 3.95766 R25 2.69755 -0.00103 -0.00040 -0.00537 -0.00614 2.69141 R26 2.03917 -0.00015 0.00003 -0.00034 -0.00031 2.03887 R27 3.94625 0.00139 0.00109 0.01797 0.01938 3.96563 R28 2.68980 -0.00013 -0.00015 -0.00178 -0.00166 2.68815 R29 2.03746 0.00019 -0.00005 0.00040 0.00035 2.03782 R30 3.93134 0.00010 0.00008 0.00722 0.00731 3.93865 R31 2.03888 -0.00011 0.00004 -0.00023 -0.00019 2.03869 R32 3.93172 -0.00109 -0.00085 -0.01402 -0.01495 3.91677 A1 1.89438 0.00065 0.00107 0.00608 0.00714 1.90152 A2 1.94559 -0.00106 0.00002 -0.00586 -0.00584 1.93974 A3 1.93303 -0.00057 0.00051 -0.00195 -0.00145 1.93158 A4 1.91175 0.00023 -0.00046 0.00100 0.00054 1.91230 A5 1.90652 0.00015 -0.00060 0.00088 0.00027 1.90680 A6 1.87228 0.00063 -0.00057 -0.00014 -0.00072 1.87156 A7 2.06364 -0.00049 -0.00032 -0.00392 -0.00431 2.05933 A8 2.10132 0.00203 -0.00069 0.00761 0.00685 2.10817 A9 2.11812 -0.00153 0.00100 -0.00339 -0.00245 2.11567 A10 2.20611 0.00012 0.00138 0.01024 0.01127 2.21738 A11 2.20287 -0.00196 -0.00049 -0.01028 -0.01107 2.19180 A12 2.14983 -0.00253 0.00190 0.00957 0.01148 2.16132 A13 1.87237 0.00191 -0.00092 0.00245 0.00140 1.87377 A14 1.20879 0.00428 -0.00325 0.02297 0.01973 1.22852 A15 1.88939 0.00054 0.00093 -0.00008 0.00069 1.89007 A16 2.16829 -0.00008 -0.00064 -0.00007 -0.00099 2.16730 A17 2.22519 -0.00042 -0.00027 0.00109 0.00053 2.22572 A18 1.22469 0.00322 -0.00150 0.01445 0.01298 1.23767 A19 2.17635 -0.00273 0.00264 0.00893 0.01155 2.18790 A20 1.87722 0.00051 0.00027 0.00725 0.00607 1.88329 A21 2.20469 -0.00033 0.00020 -0.00078 -0.00173 2.20296 A22 2.19907 -0.00004 -0.00038 -0.00081 -0.00234 2.19673 A23 1.90164 -0.00159 -0.00125 -0.01047 -0.01200 1.88964 A24 2.18930 0.00073 0.00042 0.00413 0.00466 2.19396 A25 2.19100 0.00087 0.00081 0.00573 0.00664 2.19764 A26 1.88409 -0.00137 0.00100 0.00173 0.00133 1.88542 A27 2.17932 0.00096 -0.00049 0.00258 0.00083 2.18015 A28 2.21768 0.00053 -0.00039 0.00132 -0.00034 2.21734 A29 1.89014 -0.00100 -0.00023 -0.00322 -0.00357 1.88657 A30 2.19002 0.00056 0.00037 0.00442 0.00486 2.19488 A31 2.20223 0.00044 -0.00015 -0.00112 -0.00122 2.20101 A32 2.15911 -0.00031 -0.00038 -0.00495 -0.00539 2.15372 A33 1.87962 0.00078 0.00046 0.00426 0.00497 1.88459 A34 2.20944 -0.00032 -0.00010 -0.00350 -0.00382 2.20562 A35 2.19410 -0.00047 -0.00035 -0.00079 -0.00118 2.19292 A36 2.18471 0.00003 0.00017 0.00196 0.00209 2.18680 A37 1.88732 -0.00006 -0.00041 -0.00243 -0.00307 1.88426 A38 2.19599 0.00012 0.00028 0.00337 0.00372 2.19971 A39 2.19984 -0.00007 0.00013 -0.00088 -0.00062 2.19922 A40 2.19039 0.00055 0.00059 0.00660 0.00727 2.19766 A41 1.87925 0.00060 0.00060 0.00563 0.00655 1.88580 A42 2.18820 -0.00040 -0.00027 0.00095 0.00065 2.18884 A43 2.21560 -0.00020 -0.00033 -0.00666 -0.00730 2.20831 A44 2.17103 0.00003 0.00004 0.00022 0.00019 2.17122 A45 1.88839 -0.00033 -0.00041 -0.00415 -0.00483 1.88357 A46 2.20569 0.00013 0.00008 -0.00050 -0.00034 2.20535 A47 2.18815 0.00019 0.00033 0.00478 0.00530 2.19344 A48 2.15262 -0.00037 -0.00044 -0.00484 -0.00532 2.14730 A49 2.51537 -0.00149 -0.00190 -0.02595 -0.02796 2.48741 A50 2.11095 -0.00093 -0.00196 -0.02522 -0.02726 2.08370 A51 2.10156 0.00004 -0.00064 -0.00832 -0.00937 2.09219 A52 2.50326 0.00070 0.00070 0.00919 0.00916 2.51242 A53 2.33446 0.00062 0.00043 0.01078 0.01079 2.34525 A54 2.03943 -0.00008 -0.00026 -0.00409 -0.00475 2.03468 A55 2.19306 -0.00124 -0.00110 -0.02107 -0.02237 2.17068 A56 2.69187 -0.00171 -0.00107 -0.02405 -0.02526 2.66661 A57 2.88711 0.00168 0.00114 0.02502 0.02616 2.91327 A58 1.16716 0.00012 0.00001 -0.00013 -0.00010 1.16706 A59 1.17108 0.00026 -0.00008 0.00002 -0.00014 1.17095 A60 1.17435 -0.00065 -0.00048 -0.00683 -0.00757 1.16678 A61 1.17038 0.00013 0.00007 0.00088 0.00092 1.17130 A62 1.16976 -0.00005 0.00011 0.00028 0.00044 1.17020 A63 3.27264 0.00030 -0.00072 -0.00830 -0.00950 3.26314 A64 3.07184 0.00167 0.00232 0.03159 0.03359 3.10542 D1 -3.13901 0.00024 0.00047 0.03179 0.03230 -3.10671 D2 0.01777 0.00012 0.00093 0.00978 0.01069 0.02846 D3 -1.03195 0.00029 0.00061 0.03337 0.03400 -0.99795 D4 2.12484 0.00017 0.00106 0.01136 0.01238 2.13722 D5 1.05129 0.00000 0.00024 0.02806 0.02833 1.07962 D6 -2.07511 -0.00013 0.00070 0.00605 0.00671 -2.06840 D7 0.00315 0.00009 0.00080 -0.00164 -0.00081 0.00235 D8 3.07128 0.00153 0.00002 0.04675 0.04664 3.11792 D9 1.54618 -0.00140 0.00345 0.01457 0.01821 1.56439 D10 3.12940 0.00025 0.00033 0.02070 0.02099 -3.13279 D11 -0.08566 0.00169 -0.00045 0.06909 0.06844 -0.01721 D12 -1.61076 -0.00124 0.00298 0.03690 0.04001 -1.57075 D13 3.08538 0.00118 0.00008 0.03533 0.03562 3.12100 D14 -0.03098 -0.00032 -0.00071 -0.00254 -0.00296 -0.03393 D15 0.00584 0.00010 0.00074 -0.00501 -0.00427 0.00158 D16 -3.11051 -0.00141 -0.00005 -0.04288 -0.04285 3.12983 D17 -3.07838 -0.00191 -0.00079 -0.08315 -0.08374 3.12107 D18 -0.00229 0.00009 0.00082 0.00463 0.00559 0.00330 D19 0.00131 -0.00073 -0.00138 -0.04197 -0.04358 -0.04228 D20 3.07739 0.00127 0.00023 0.04580 0.04575 3.12314 D21 -1.04312 -0.00225 -0.00053 -0.05624 -0.05679 -1.09991 D22 2.03296 -0.00025 0.00108 0.03154 0.03254 2.06550 D23 -0.98986 -0.00016 0.00075 0.00634 0.00656 -0.98329 D24 -0.19051 -0.00155 -0.00151 -0.02193 -0.02284 -0.21335 D25 0.62843 -0.00226 -0.00242 -0.03484 -0.03687 0.59157 D26 1.42458 -0.00245 -0.00351 -0.05007 -0.05392 1.37065 D27 -3.09260 -0.00024 0.00309 0.00685 0.00938 -3.08322 D28 -2.29326 -0.00163 0.00082 -0.02142 -0.02002 -2.31328 D29 -1.47431 -0.00234 -0.00009 -0.03433 -0.03405 -1.50836 D30 -0.67817 -0.00254 -0.00117 -0.04955 -0.05110 -0.72928 D31 -0.01066 0.00058 0.00019 0.04959 0.05009 0.03943 D32 -3.08418 -0.00151 -0.00104 -0.03786 -0.03876 -3.12294 D33 3.10464 0.00215 0.00100 0.08903 0.09030 -3.08824 D34 0.03112 0.00006 -0.00022 0.00157 0.00145 0.03257 D35 1.02634 0.00342 -0.00129 0.06796 0.06687 1.09320 D36 -2.04718 0.00133 -0.00252 -0.01949 -0.02198 -2.06917 D37 0.90727 0.00342 0.00084 0.05103 0.05214 0.95941 D38 1.69331 0.00354 0.00060 0.04580 0.04621 1.73952 D39 2.49567 0.00287 0.00012 0.03830 0.03783 2.53350 D40 -2.96590 0.00076 -0.00186 0.00609 0.00472 -2.96118 D41 -0.08975 0.00105 -0.00013 0.02496 0.02486 -0.06488 D42 -1.23078 0.00207 0.00196 0.04104 0.04327 -1.18751 D43 -0.44474 0.00218 0.00172 0.03581 0.03734 -0.40740 D44 0.35762 0.00152 0.00124 0.02831 0.02896 0.38658 D45 1.17924 -0.00059 -0.00073 -0.00390 -0.00415 1.17508 D46 -2.22779 -0.00030 0.00099 0.01497 0.01599 -2.21180 D47 0.01158 -0.00105 -0.00108 -0.07653 -0.07752 -0.06594 D48 -3.07881 -0.00142 -0.00072 -0.06398 -0.06481 3.13957 D49 3.08538 0.00101 0.00017 0.01056 0.01096 3.09634 D50 -0.00501 0.00065 0.00054 0.02311 0.02367 0.01866 D51 -0.00796 0.00112 0.00154 0.07364 0.07487 0.06691 D52 -3.08219 -0.00096 -0.00011 -0.01668 -0.01697 -3.09916 D53 3.08237 0.00148 0.00115 0.06101 0.06205 -3.13876 D54 0.00814 -0.00060 -0.00049 -0.02930 -0.02979 -0.02165 D55 0.00578 -0.00032 0.00002 -0.00455 -0.00460 0.00117 D56 -3.12882 -0.00012 -0.00011 -0.00088 -0.00100 -3.12982 D57 3.10638 -0.00015 -0.00021 -0.00247 -0.00272 3.10366 D58 -0.02822 0.00005 -0.00034 0.00120 0.00088 -0.02734 D59 -0.00019 0.00022 -0.00025 -0.00057 -0.00086 -0.00105 D60 3.09645 0.00014 -0.00022 0.00262 0.00243 3.09888 D61 -3.10043 0.00005 -0.00003 -0.00283 -0.00293 -3.10336 D62 -0.00379 -0.00003 -0.00000 0.00035 0.00036 -0.00343 D63 -0.69752 -0.00157 -0.00164 -0.03189 -0.03393 -0.73145 D64 -2.75598 0.00002 -0.00015 -0.00287 -0.00286 -2.75884 D65 2.76480 0.00055 0.00008 0.00129 0.00164 2.76645 D66 -0.00915 0.00030 0.00022 0.00794 0.00831 -0.00085 D67 3.14051 0.00012 -0.00023 0.00185 0.00165 -3.14103 D68 3.12552 0.00010 0.00035 0.00429 0.00472 3.13025 D69 -0.00800 -0.00008 -0.00010 -0.00180 -0.00193 -0.00993 D70 -0.81696 -0.00049 -0.00192 -0.02677 -0.02803 -0.84499 D71 -0.10181 -0.00170 -0.00127 -0.03066 -0.03205 -0.13386 D72 -2.75343 0.00041 0.00010 -0.00143 -0.00149 -2.75493 D73 2.76926 0.00026 -0.00001 -0.00264 -0.00288 2.76639 D74 0.00903 -0.00016 -0.00037 -0.00828 -0.00884 0.00020 D75 -3.11627 -0.00010 -0.00021 -0.00284 -0.00312 -3.11940 D76 -3.14065 0.00001 0.00008 -0.00215 -0.00216 3.14038 D77 0.01723 0.00007 0.00024 0.00329 0.00355 0.02078 D78 -0.32579 0.00117 0.00101 0.01512 0.01574 -0.31005 D79 0.52217 -0.00095 -0.00043 -0.01159 -0.01160 0.51056 D80 2.76057 -0.00014 0.00008 0.00115 0.00123 2.76180 D81 -2.76429 0.00042 0.00027 0.00559 0.00587 -2.75843 D82 -0.00546 -0.00003 0.00038 0.00546 0.00599 0.00053 D83 -3.10267 0.00004 0.00036 0.00249 0.00291 -3.09976 D84 3.11952 -0.00010 0.00022 0.00001 0.00029 3.11981 D85 0.02231 -0.00002 0.00020 -0.00296 -0.00279 0.01952 D86 0.29290 0.00157 0.00242 0.03669 0.03902 0.33192 D87 0.91399 0.00128 0.00175 0.02953 0.03074 0.94473 D88 -2.77894 -0.00010 0.00010 0.00510 0.00544 -2.77350 D89 2.74693 -0.00043 -0.00006 0.00328 0.00339 2.75032 D90 0.80949 0.00141 0.00313 0.04433 0.04801 0.85750 D91 -0.87136 0.00089 -0.00012 0.00640 0.00596 -0.86540 D92 -2.76893 -0.00073 -0.00026 -0.00184 -0.00231 -2.77124 D93 2.75496 -0.00017 0.00007 0.00300 0.00298 2.75793 Item Value Threshold Converged? Maximum Force 0.005586 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.383097 0.001800 NO RMS Displacement 0.043097 0.001200 NO Predicted change in Energy=-2.253271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041131 -0.424714 -0.068792 2 6 0 -0.074985 -0.158565 1.427290 3 6 0 1.217797 -0.018405 2.138267 4 6 0 2.535656 -0.103795 1.566213 5 6 0 3.481970 0.116485 2.595595 6 6 0 2.765959 0.287222 3.821958 7 6 0 1.375043 0.259696 3.533168 8 1 0 0.564429 0.396811 4.229994 9 1 0 3.208078 0.470134 4.789030 10 1 0 4.554465 0.132464 2.482592 11 1 0 2.732423 -0.315016 0.527774 12 8 0 -1.138109 -0.057152 2.020509 13 1 0 -1.062134 -0.465695 -0.443690 14 1 0 0.511226 0.357383 -0.595878 15 1 0 0.459202 -1.373733 -0.280841 16 6 0 3.439809 3.480642 2.678250 17 6 0 3.031348 3.429247 1.315769 18 6 0 1.611425 3.490344 1.280731 19 6 0 1.142398 3.578402 2.622634 20 6 0 2.272942 3.571922 3.485973 21 1 0 2.241323 3.590727 4.564173 22 1 0 0.107018 3.619661 2.921228 23 1 0 0.997037 3.471837 0.394021 24 1 0 3.678292 3.347564 0.456774 25 1 0 4.456576 3.420489 3.034372 26 26 0 2.230082 1.816450 2.384869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519948 0.000000 3 C 2.573149 1.482032 0.000000 4 C 3.068561 2.614909 1.439198 0.000000 5 C 4.450180 3.754000 2.313833 1.415507 0.000000 6 C 4.850211 3.742209 2.307602 2.300939 1.430311 7 C 3.930405 2.590800 1.431019 2.312587 2.310561 8 H 4.418277 2.927874 2.230385 3.351429 3.355874 9 H 5.912406 4.740787 3.350587 3.341870 2.238581 10 H 5.285784 4.757117 3.357778 2.229609 1.078550 11 H 2.839107 2.952142 2.230641 1.077816 2.241405 12 O 2.388229 1.221649 2.359165 3.702042 4.658970 13 H 1.088428 2.137606 3.473422 4.137001 5.497733 14 H 1.092975 2.168653 2.848861 2.997606 4.366790 15 H 1.093589 2.163262 2.874799 3.055489 4.430774 16 C 5.908892 5.211767 4.179982 3.860351 3.365437 17 C 5.119585 4.747013 3.981428 3.576425 3.579861 18 C 4.458681 4.022437 3.633405 3.722034 4.075626 19 C 4.966836 4.108016 3.630058 4.076245 4.178421 20 C 5.827898 4.864922 3.977447 4.155164 3.767567 21 H 6.541998 5.409484 4.467489 4.766959 4.181491 22 H 5.031813 4.066936 3.883604 4.647416 4.875303 23 H 4.058954 3.923862 3.908058 4.065284 4.720191 24 H 5.323571 5.227038 4.495687 3.801099 3.879816 25 H 6.681661 5.993946 4.808189 4.273874 3.472582 26 Fe 4.025131 3.182920 2.110030 2.109719 2.121676 6 7 8 9 10 6 C 0.000000 7 C 1.420846 0.000000 8 H 2.241704 1.077712 0.000000 9 H 1.078959 2.231925 2.703105 0.000000 10 H 2.239778 3.350913 4.363906 2.691920 0.000000 11 H 3.348950 3.347412 4.348946 4.359015 2.709500 12 O 4.313416 2.950333 2.826048 5.179969 5.714444 13 H 5.780739 4.720321 5.023241 6.818493 6.361376 14 H 4.960446 4.219567 4.826327 6.023534 5.086782 15 H 4.991279 4.248944 4.847013 6.054730 5.164917 16 C 3.458335 3.920286 4.492854 3.684054 3.534266 17 C 4.027870 4.207880 4.875866 4.566303 3.814464 18 C 4.248621 3.945432 4.400489 4.896849 4.623992 19 C 3.860855 3.449204 3.611119 4.315279 4.851422 20 C 3.338444 3.432097 3.681564 3.491922 4.247586 21 H 3.426263 3.592935 3.622810 3.274642 4.652224 22 H 4.357342 3.643037 3.508398 4.798414 5.668573 23 H 5.002161 4.507214 4.935345 5.763248 5.307432 24 H 4.639236 4.929917 5.713167 5.221987 3.899806 25 H 3.646346 4.442438 5.071583 3.652693 3.335438 26 Fe 2.165855 2.114985 2.862562 2.923872 2.871952 11 12 13 14 15 11 H 0.000000 12 O 4.156413 0.000000 13 H 3.919835 2.498991 0.000000 14 H 2.578455 3.120517 1.782156 0.000000 15 H 2.634819 3.095319 1.779191 1.760317 0.000000 16 C 4.419499 5.822882 6.751858 5.389923 6.419128 17 C 3.837942 5.480511 5.918011 4.409281 5.677474 18 C 4.037864 4.548840 5.076593 3.814125 5.236924 19 C 4.698439 4.333651 5.533266 4.596974 5.781053 20 C 4.906154 5.191631 6.547315 5.486202 6.475959 21 H 5.638132 5.585501 7.241967 6.330394 7.162122 22 H 5.301232 3.985046 5.420306 4.814133 5.942328 23 H 4.167699 4.433743 4.521737 3.303898 4.921815 24 H 3.783412 6.102055 6.150075 4.481023 5.761707 25 H 4.817649 6.665014 7.593122 6.174717 7.067829 26 Fe 2.871288 3.871415 4.903837 3.737405 4.518771 16 17 18 19 20 16 C 0.000000 17 C 1.423319 0.000000 18 C 2.301334 1.421668 0.000000 19 C 2.300163 2.301798 1.424234 0.000000 20 C 1.422086 2.303328 2.303769 1.422507 0.000000 21 H 2.237229 3.346991 3.344823 2.231001 1.078828 22 H 3.344527 3.341476 2.229618 1.078366 2.238849 23 H 3.344386 2.233798 1.078921 2.235889 3.346359 24 H 2.238200 1.078462 2.229625 3.342902 3.346848 25 H 1.079007 2.232701 3.342906 3.343388 2.234980 26 Fe 2.078232 2.094306 2.098519 2.084243 2.072667 21 22 23 24 25 21 H 0.000000 22 H 2.693579 0.000000 23 H 4.353453 2.683423 0.000000 24 H 4.358295 4.347593 2.684867 0.000000 25 H 2.697521 4.355586 4.352299 2.693521 0.000000 26 Fe 2.810259 2.836663 2.867784 2.856427 2.819942 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.103844 -1.019542 -1.057635 2 6 0 2.495582 -0.448217 0.212738 3 6 0 1.432820 0.575582 0.075658 4 6 0 0.891954 1.105403 -1.148288 5 6 0 -0.120278 2.038627 -0.819445 6 6 0 -0.181418 2.136934 0.606173 7 6 0 0.732795 1.199010 1.156916 8 1 0 0.903008 0.994630 2.201291 9 1 0 -0.853465 2.769104 1.165519 10 1 0 -0.725744 2.594611 -1.517702 11 1 0 1.233263 0.826413 -2.131833 12 8 0 2.869682 -0.829361 1.311466 13 1 0 3.837064 -1.777597 -0.788529 14 1 0 2.336498 -1.463200 -1.697120 15 1 0 3.594521 -0.233314 -1.638168 16 6 0 -2.679130 -0.081700 -0.287794 17 6 0 -2.014335 -0.978777 -1.170481 18 6 0 -1.222809 -1.860955 -0.385375 19 6 0 -1.397928 -1.507807 0.983224 20 6 0 -2.297823 -0.407735 1.042858 21 1 0 -2.600331 0.109748 1.939836 22 1 0 -0.910442 -1.984289 1.818805 23 1 0 -0.598258 -2.656927 -0.760121 24 1 0 -2.085160 -0.987177 -2.246582 25 1 0 -3.327582 0.728620 -0.583005 26 26 0 -0.623864 0.123436 -0.057900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1338305 0.5962624 0.5212762 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1243.1035423457 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.17D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999927 0.008460 -0.000926 0.008616 Ang= 1.39 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) = -1803.60502125 A.U. after 16 cycles NFock= 16 Conv=0.83D-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 -0.000128938 -0.000559743 0.000984491 2 6 -0.002662012 0.003340028 0.002925444 3 6 0.000442805 0.002108180 -0.005095414 4 6 -0.006722043 0.003074549 -0.002866787 5 6 -0.004788607 -0.002566784 0.002875676 6 6 -0.004869895 0.007993256 -0.010285382 7 6 0.004359868 -0.002088195 -0.001919147 8 1 0.000049870 -0.000208115 0.000072289 9 1 -0.000023449 0.002001647 -0.000294234 10 1 0.000083168 -0.000258557 -0.000040400 11 1 0.003332461 0.000850448 0.000093039 12 8 0.005047768 -0.001423929 -0.002007090 13 1 0.000146142 0.000076075 0.000156560 14 1 -0.000055770 0.000084311 0.000628879 15 1 -0.000082075 -0.000136867 0.000375444 16 6 0.000694835 -0.000286880 -0.001821715 17 6 -0.000753171 -0.000726839 -0.001554298 18 6 -0.000537785 -0.001703759 -0.000165850 19 6 -0.001785406 -0.000616909 -0.001703851 20 6 -0.001973964 0.001161670 -0.002333434 21 1 0.000567721 0.000097561 -0.000150377 22 1 0.000039735 -0.000293818 0.000933240 23 1 -0.000104744 -0.000248400 0.000215489 24 1 0.000741303 -0.000262766 0.000316737 25 1 -0.000219409 0.000150023 0.000189475 26 26 0.009201590 -0.009556184 0.020471216 ------------------------------------------------------------------- Cartesian Forces: Max 0.020471216 RMS 0.003674428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007919158 RMS 0.001864068 Search for a local minimum. Step number 5 out of a maximum of 156 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= -7.49D-04 DEPred=-2.25D-03 R= 3.33D-01 Trust test= 3.33D-01 RLast= 3.34D-01 DXMaxT set to 7.98D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00244 0.01629 0.01786 Eigenvalues --- 0.01791 0.02445 0.02586 0.03123 0.03183 Eigenvalues --- 0.03201 0.03410 0.03550 0.03623 0.03739 Eigenvalues --- 0.03778 0.03870 0.04202 0.04715 0.04890 Eigenvalues --- 0.05165 0.05197 0.05362 0.06050 0.06417 Eigenvalues --- 0.07016 0.07153 0.07812 0.09920 0.11066 Eigenvalues --- 0.11921 0.12025 0.12911 0.13342 0.15857 Eigenvalues --- 0.15947 0.15993 0.15995 0.16000 0.16056 Eigenvalues --- 0.16663 0.17672 0.19335 0.20453 0.23105 Eigenvalues --- 0.24998 0.25100 0.28525 0.29198 0.31343 Eigenvalues --- 0.31605 0.33888 0.34810 0.34811 0.34831 Eigenvalues --- 0.35452 0.35582 0.35993 0.36150 0.36152 Eigenvalues --- 0.36152 0.36152 0.36152 0.36152 0.36152 Eigenvalues --- 0.36169 0.36208 0.37024 0.39344 0.42017 Eigenvalues --- 0.50718 0.88648 RFO step: Lambda=-1.97667073D-03 EMin= 2.34061264D-03 Quartic linear search produced a step of -0.39412. Iteration 1 RMS(Cart)= 0.02438371 RMS(Int)= 0.00048060 Iteration 2 RMS(Cart)= 0.00071258 RMS(Int)= 0.00022102 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00022102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87229 -0.00202 -0.00043 0.00323 0.00280 2.87508 R2 2.05683 -0.00020 -0.00039 0.00110 0.00071 2.05754 R3 2.06542 -0.00027 -0.00084 0.00171 0.00087 2.06630 R4 2.06658 0.00001 0.00009 -0.00038 -0.00029 2.06629 R5 2.80063 -0.00358 -0.00011 0.00890 0.00879 2.80942 R6 2.30858 -0.00549 -0.00104 0.00798 0.00695 2.31553 R7 2.71969 -0.00377 0.00268 -0.01018 -0.00764 2.71205 R8 2.70423 -0.00495 -0.00776 0.01550 0.00771 2.71194 R9 3.98738 -0.00233 -0.01956 0.03342 0.01390 4.00127 R10 2.67492 -0.00423 -0.00382 0.00670 0.00285 2.67777 R11 2.03678 0.00035 0.00015 -0.00023 -0.00008 2.03670 R12 3.98679 -0.00306 -0.01636 0.02893 0.01256 3.99935 R13 2.70290 -0.00680 -0.00648 0.01081 0.00442 2.70731 R14 2.03816 0.00008 0.00030 -0.00062 -0.00031 2.03785 R15 2.68501 -0.00792 -0.00628 0.01029 0.00409 2.68910 R16 2.03894 0.00007 0.00109 -0.00257 -0.00148 2.03746 R17 2.03658 -0.00002 -0.00006 0.00004 -0.00002 2.03656 R18 2.68968 0.00027 -0.00038 0.00000 -0.00031 2.68937 R19 2.68735 0.00112 -0.00230 0.00721 0.00504 2.69239 R20 2.03903 -0.00015 -0.00002 -0.00013 -0.00015 2.03888 R21 3.92729 -0.00028 0.00558 -0.01526 -0.00979 3.91750 R22 2.68656 0.00134 0.00292 -0.00648 -0.00372 2.68284 R23 2.03800 0.00021 -0.00002 0.00026 0.00024 2.03824 R24 3.95766 -0.00101 -0.00358 0.00528 0.00173 3.95939 R25 2.69141 0.00106 0.00242 -0.00581 -0.00358 2.68783 R26 2.03887 -0.00011 0.00012 -0.00042 -0.00030 2.03857 R27 3.96563 -0.00205 -0.00764 0.01338 0.00593 3.97156 R28 2.68815 0.00037 0.00065 -0.00253 -0.00185 2.68630 R29 2.03782 0.00021 -0.00014 0.00059 0.00045 2.03827 R30 3.93865 -0.00084 -0.00288 0.00467 0.00181 3.94046 R31 2.03869 -0.00017 0.00007 -0.00037 -0.00029 2.03840 R32 3.91677 -0.00046 0.00589 -0.01580 -0.00997 3.90681 A1 1.90152 0.00006 -0.00282 0.00910 0.00628 1.90781 A2 1.93974 -0.00074 0.00230 -0.00864 -0.00634 1.93341 A3 1.93158 -0.00038 0.00057 -0.00205 -0.00148 1.93010 A4 1.91230 0.00032 -0.00021 0.00047 0.00026 1.91256 A5 1.90680 0.00021 -0.00011 -0.00000 -0.00011 1.90668 A6 1.87156 0.00055 0.00029 0.00103 0.00131 1.87287 A7 2.05933 0.00012 0.00170 -0.00317 -0.00271 2.05662 A8 2.10817 0.00057 -0.00270 0.00578 0.00183 2.11001 A9 2.11567 -0.00068 0.00097 -0.00213 -0.00239 2.11328 A10 2.21738 -0.00093 -0.00444 0.01323 0.00870 2.22609 A11 2.19180 0.00080 0.00436 -0.01473 -0.00981 2.18199 A12 2.16132 0.00544 -0.00453 0.02089 0.01624 2.17756 A13 1.87377 0.00011 -0.00055 0.00180 0.00108 1.87485 A14 1.22852 -0.00645 -0.00778 -0.01168 -0.01954 1.20898 A15 1.89007 -0.00132 -0.00027 0.00155 0.00120 1.89127 A16 2.16730 0.00009 0.00039 0.00083 0.00113 2.16843 A17 2.22572 0.00125 -0.00021 -0.00259 -0.00234 2.22338 A18 1.23767 -0.00732 -0.00511 -0.01223 -0.01746 1.22021 A19 2.18790 0.00512 -0.00455 0.02104 0.01651 2.20441 A20 1.88329 0.00015 -0.00239 0.00540 0.00283 1.88612 A21 2.20296 -0.00013 0.00068 -0.00247 -0.00121 2.20175 A22 2.19673 0.00004 0.00092 -0.00298 -0.00148 2.19525 A23 1.88964 0.00144 0.00473 -0.00755 -0.00344 1.88620 A24 2.19396 -0.00068 -0.00184 0.00358 0.00172 2.19568 A25 2.19764 -0.00072 -0.00262 0.00597 0.00334 2.20098 A26 1.88542 -0.00015 -0.00053 0.00154 0.00090 1.88632 A27 2.18015 0.00015 -0.00033 -0.00002 0.00030 2.18045 A28 2.21734 0.00007 0.00013 -0.00172 -0.00093 2.21641 A29 1.88657 -0.00001 0.00141 -0.00373 -0.00234 1.88423 A30 2.19488 -0.00066 -0.00192 0.00477 0.00289 2.19777 A31 2.20101 0.00066 0.00048 -0.00096 -0.00051 2.20050 A32 2.15372 0.00051 0.00213 -0.00408 -0.00201 2.15171 A33 1.88459 -0.00037 -0.00196 0.00416 0.00226 1.88685 A34 2.20562 0.00030 0.00150 -0.00427 -0.00281 2.20281 A35 2.19292 0.00007 0.00046 0.00005 0.00050 2.19342 A36 2.18680 0.00018 -0.00082 0.00065 -0.00018 2.18662 A37 1.88426 0.00051 0.00121 -0.00178 -0.00061 1.88365 A38 2.19971 -0.00006 -0.00147 0.00352 0.00210 2.20181 A39 2.19922 -0.00046 0.00025 -0.00174 -0.00149 2.19773 A40 2.19766 -0.00019 -0.00287 0.00481 0.00200 2.19967 A41 1.88580 -0.00070 -0.00258 0.00512 0.00273 1.88853 A42 2.18884 0.00020 -0.00026 0.00230 0.00208 2.19093 A43 2.20831 0.00050 0.00288 -0.00758 -0.00494 2.20337 A44 2.17122 0.00023 -0.00007 -0.00094 -0.00104 2.17018 A45 1.88357 0.00057 0.00190 -0.00377 -0.00206 1.88151 A46 2.20535 0.00003 0.00013 -0.00149 -0.00132 2.20403 A47 2.19344 -0.00061 -0.00209 0.00538 0.00345 2.19690 A48 2.14730 0.00041 0.00210 -0.00401 -0.00193 2.14537 A49 2.48741 -0.00185 0.01102 -0.03533 -0.02428 2.46313 A50 2.08370 -0.00213 0.01074 -0.03700 -0.02622 2.05748 A51 2.09219 -0.00137 0.00369 -0.01667 -0.01310 2.07909 A52 2.51242 0.00039 -0.00361 0.00896 0.00487 2.51729 A53 2.34525 0.00057 -0.00425 0.01158 0.00732 2.35256 A54 2.03468 -0.00137 0.00187 -0.00981 -0.00787 2.02681 A55 2.17068 -0.00242 0.00882 -0.02987 -0.02103 2.14965 A56 2.66661 -0.00235 0.00996 -0.03178 -0.02192 2.64469 A57 2.91327 0.00221 -0.01031 0.03317 0.02287 2.93614 A58 1.16706 0.00061 0.00004 0.00067 0.00071 1.16776 A59 1.17095 0.00083 0.00005 0.00111 0.00113 1.17208 A60 1.16678 0.00114 0.00298 -0.00553 -0.00267 1.16411 A61 1.17130 0.00059 -0.00036 0.00172 0.00140 1.17270 A62 1.17020 0.00044 -0.00017 0.00075 0.00061 1.17081 A63 3.26314 -0.00054 0.00375 -0.01556 -0.01197 3.25117 A64 3.10542 0.00182 -0.01324 0.04128 0.02777 3.13319 D1 -3.10671 -0.00024 -0.01273 -0.02509 -0.03787 3.13861 D2 0.02846 0.00042 -0.00421 0.05876 0.05461 0.08307 D3 -0.99795 -0.00026 -0.01340 -0.02398 -0.03744 -1.03539 D4 2.13722 0.00040 -0.00488 0.05986 0.05503 2.19225 D5 1.07962 -0.00030 -0.01117 -0.02960 -0.04082 1.03880 D6 -2.06840 0.00035 -0.00265 0.05424 0.05165 -2.01674 D7 0.00235 -0.00042 0.00032 0.02806 0.02820 0.03055 D8 3.11792 -0.00159 -0.01838 0.04496 0.02651 -3.13875 D9 1.56439 0.00305 -0.00718 0.05624 0.04904 1.61343 D10 -3.13279 -0.00108 -0.00827 -0.05620 -0.06447 3.08592 D11 -0.01721 -0.00226 -0.02698 -0.03930 -0.06616 -0.08338 D12 -1.57075 0.00238 -0.01577 -0.02802 -0.04363 -1.61438 D13 3.12100 -0.00094 -0.01404 0.01537 0.00125 3.12225 D14 -0.03393 0.00035 0.00116 -0.00093 0.00012 -0.03381 D15 0.00158 0.00004 0.00168 0.00122 0.00286 0.00444 D16 3.12983 0.00134 0.01689 -0.01509 0.00173 3.13156 D17 3.12107 0.00278 0.03300 0.00626 0.03920 -3.12291 D18 0.00330 -0.00015 -0.00220 0.01494 0.01266 0.01596 D19 -0.04228 0.00178 0.01718 0.02060 0.03793 -0.00434 D20 3.12314 -0.00114 -0.01803 0.02928 0.01139 3.13453 D21 -1.09991 0.00545 0.02238 0.02501 0.04760 -1.05231 D22 2.06550 0.00253 -0.01283 0.03369 0.02106 2.08656 D23 -0.98329 0.00023 -0.00259 0.00891 0.00602 -0.97728 D24 -0.21335 -0.00043 0.00900 -0.02593 -0.01694 -0.23029 D25 0.59157 -0.00064 0.01453 -0.04300 -0.02844 0.56312 D26 1.37065 -0.00235 0.02125 -0.07049 -0.04938 1.32127 D27 -3.08322 0.00305 -0.00370 0.03371 0.02972 -3.05351 D28 -2.31328 0.00239 0.00789 -0.00112 0.00676 -2.30652 D29 -1.50836 0.00218 0.01342 -0.01819 -0.00474 -1.51311 D30 -0.72928 0.00047 0.02014 -0.04568 -0.02569 -0.75496 D31 0.03943 -0.00185 -0.01974 -0.02237 -0.04228 -0.00285 D32 -3.12294 0.00106 0.01528 -0.02510 -0.00987 -3.13281 D33 -3.08824 -0.00319 -0.03559 -0.00540 -0.04113 -3.12938 D34 0.03257 -0.00028 -0.00057 -0.00813 -0.00873 0.02384 D35 1.09320 -0.00468 -0.02635 -0.02341 -0.04998 1.04323 D36 -2.06917 -0.00178 0.00866 -0.02614 -0.01757 -2.08674 D37 0.95941 -0.00038 -0.02055 0.04667 0.02616 0.98557 D38 1.73952 -0.00147 -0.01821 0.03600 0.01778 1.75730 D39 2.53350 -0.00141 -0.01491 0.02638 0.01145 2.54495 D40 -2.96118 -0.00280 -0.00186 -0.01219 -0.01367 -2.97485 D41 -0.06488 -0.00140 -0.00980 0.02151 0.01188 -0.05300 D42 -1.18751 0.00239 -0.01705 0.05643 0.03939 -1.14812 D43 -0.40740 0.00129 -0.01472 0.04576 0.03101 -0.37639 D44 0.38658 0.00136 -0.01141 0.03614 0.02468 0.41125 D45 1.17508 -0.00004 0.00164 -0.00243 -0.00044 1.17465 D46 -2.21180 0.00136 -0.00630 0.03127 0.02511 -2.18669 D47 -0.06594 0.00288 0.03055 0.03563 0.06607 0.00014 D48 3.13957 0.00231 0.02554 0.00249 0.02815 -3.11547 D49 3.09634 -0.00001 -0.00432 0.03834 0.03381 3.13016 D50 0.01866 -0.00058 -0.00933 0.00521 -0.00411 0.01455 D51 0.06691 -0.00287 -0.02951 -0.03504 -0.06428 0.00262 D52 -3.09916 0.00013 0.00669 -0.04392 -0.03702 -3.13618 D53 -3.13876 -0.00229 -0.02446 -0.00193 -0.02630 3.11813 D54 -0.02165 0.00071 0.01174 -0.01081 0.00097 -0.02067 D55 0.00117 -0.00001 0.00181 -0.00449 -0.00267 -0.00149 D56 -3.12982 0.00017 0.00039 0.00096 0.00138 -3.12844 D57 3.10366 -0.00009 0.00107 -0.00237 -0.00131 3.10235 D58 -0.02734 0.00010 -0.00035 0.00308 0.00274 -0.02460 D59 -0.00105 0.00014 0.00034 -0.00048 -0.00021 -0.00126 D60 3.09888 -0.00014 -0.00096 0.00257 0.00161 3.10049 D61 -3.10336 0.00025 0.00116 -0.00277 -0.00167 -3.10503 D62 -0.00343 -0.00002 -0.00014 0.00028 0.00015 -0.00327 D63 -0.73145 -0.00230 0.01337 -0.04437 -0.03102 -0.76248 D64 -2.75884 0.00055 0.00113 -0.00322 -0.00208 -2.76092 D65 2.76645 0.00019 -0.00065 0.00065 0.00008 2.76653 D66 -0.00085 -0.00012 -0.00327 0.00774 0.00452 0.00367 D67 -3.14103 0.00019 -0.00065 0.00381 0.00317 -3.13785 D68 3.13025 -0.00030 -0.00186 0.00230 0.00048 3.13072 D69 -0.00993 0.00001 0.00076 -0.00163 -0.00087 -0.01081 D70 -0.84499 -0.00044 0.01105 -0.03639 -0.02523 -0.87022 D71 -0.13386 -0.00193 0.01263 -0.03904 -0.02644 -0.16030 D72 -2.75493 0.00042 0.00059 -0.00193 -0.00135 -2.75628 D73 2.76639 0.00046 0.00113 -0.00287 -0.00178 2.76461 D74 0.00020 0.00020 0.00348 -0.00805 -0.00466 -0.00446 D75 -3.11940 0.00032 0.00123 -0.00059 0.00061 -3.11878 D76 3.14038 -0.00010 0.00085 -0.00412 -0.00331 3.13706 D77 0.02078 0.00002 -0.00140 0.00334 0.00196 0.02274 D78 -0.31005 0.00080 -0.00620 0.01637 0.01000 -0.30005 D79 0.51056 -0.00102 0.00457 -0.01298 -0.00842 0.50214 D80 2.76180 -0.00001 -0.00048 0.00129 0.00084 2.76264 D81 -2.75843 0.00022 -0.00231 0.00637 0.00415 -2.75427 D82 0.00053 -0.00021 -0.00236 0.00527 0.00301 0.00354 D83 -3.09976 0.00004 -0.00115 0.00245 0.00134 -3.09842 D84 3.11981 -0.00034 -0.00011 -0.00213 -0.00220 3.11761 D85 0.01952 -0.00008 0.00110 -0.00495 -0.00387 0.01565 D86 0.33192 0.00152 -0.01538 0.04738 0.03186 0.36379 D87 0.94473 0.00071 -0.01211 0.03720 0.02477 0.96950 D88 -2.77350 -0.00030 -0.00214 0.00609 0.00409 -2.76941 D89 2.75032 -0.00018 -0.00133 0.00443 0.00318 2.75350 D90 0.85750 0.00271 -0.01892 0.06552 0.04663 0.90413 D91 -0.86540 -0.00109 -0.00235 -0.00247 -0.00496 -0.87036 D92 -2.77124 0.00020 0.00091 -0.00037 0.00050 -2.77074 D93 2.75793 -0.00033 -0.00117 0.00383 0.00270 2.76064 Item Value Threshold Converged? Maximum Force 0.007919 0.000450 NO RMS Force 0.001864 0.000300 NO Maximum Displacement 0.177211 0.001800 NO RMS Displacement 0.024309 0.001200 NO Predicted change in Energy=-1.553505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056564 -0.447185 -0.080888 2 6 0 -0.086709 -0.142146 1.409341 3 6 0 1.213892 -0.008870 2.117087 4 6 0 2.530172 -0.100453 1.552558 5 6 0 3.475189 0.114647 2.586291 6 6 0 2.756728 0.346097 3.803963 7 6 0 1.365063 0.272519 3.516183 8 1 0 0.551462 0.404365 4.210524 9 1 0 3.196349 0.563910 4.764044 10 1 0 4.548040 0.116302 2.477197 11 1 0 2.731774 -0.313164 0.515395 12 8 0 -1.147289 -0.099830 2.021550 13 1 0 -1.076766 -0.517758 -0.454649 14 1 0 0.480180 0.334115 -0.625939 15 1 0 0.462546 -1.390825 -0.269756 16 6 0 3.454081 3.477680 2.693588 17 6 0 3.041158 3.430107 1.332484 18 6 0 1.623020 3.487788 1.299308 19 6 0 1.157007 3.576111 2.640234 20 6 0 2.285824 3.567136 3.504198 21 1 0 2.256777 3.584408 4.582342 22 1 0 0.122504 3.614904 2.943038 23 1 0 1.005783 3.468190 0.414793 24 1 0 3.687677 3.349382 0.472918 25 1 0 4.471014 3.417765 3.049032 26 26 0 2.249227 1.815208 2.407145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521427 0.000000 3 C 2.576290 1.486683 0.000000 4 C 3.078891 2.621128 1.435157 0.000000 5 C 4.461253 3.760089 2.312763 1.417014 0.000000 6 C 4.861684 3.749363 2.313416 2.306417 1.432648 7 C 3.934198 2.591982 1.435096 2.313528 2.311331 8 H 4.417132 2.924476 2.234291 3.351853 3.357119 9 H 5.922594 4.746684 3.356277 3.346463 2.241026 10 H 5.297517 4.763192 3.355874 2.230186 1.078384 11 H 2.854531 2.961796 2.227551 1.077774 2.241494 12 O 2.393864 1.225325 2.364863 3.707247 4.661785 13 H 1.088802 2.143772 3.481366 4.148858 5.510676 14 H 1.093437 2.165768 2.860098 3.022774 4.397347 15 H 1.093435 2.163388 2.858556 3.043184 4.415820 16 C 5.952051 5.223946 4.184116 3.867634 3.364810 17 C 5.160126 4.748731 3.972539 3.574129 3.571090 18 C 4.495549 4.013938 3.614245 3.709789 4.057701 19 C 5.006413 4.109423 3.623397 4.072560 4.166366 20 C 5.869787 4.876075 3.982579 4.161708 3.765212 21 H 6.584148 5.426515 4.480707 4.778341 4.184255 22 H 5.067225 4.063425 3.873636 4.640493 4.859996 23 H 4.087107 3.900921 3.876991 4.043944 4.696766 24 H 5.360966 5.226245 4.483387 3.795629 3.869755 25 H 6.725564 6.011188 4.818630 4.287676 3.480860 26 Fe 4.077426 3.206781 2.117383 2.116366 2.104039 6 7 8 9 10 6 C 0.000000 7 C 1.423011 0.000000 8 H 2.243187 1.077701 0.000000 9 H 1.078177 2.235101 2.706893 0.000000 10 H 2.240962 3.351900 4.365780 2.693899 0.000000 11 H 3.354091 3.348978 4.350010 4.363039 2.707753 12 O 4.314765 2.946945 2.816305 5.179674 5.717613 13 H 5.794627 4.728062 5.026458 6.831126 6.374652 14 H 4.980647 4.236034 4.837498 6.040057 5.120974 15 H 4.987520 4.232563 4.827373 6.052588 5.148635 16 C 3.395003 3.913274 4.491275 3.583751 3.541530 17 C 3.962351 4.189056 4.861771 4.473787 3.816067 18 C 4.174783 3.913953 4.373890 4.798835 4.616285 19 C 3.787659 3.424075 3.590608 4.212225 4.847264 20 C 3.269052 3.420883 3.675599 3.381661 4.252130 21 H 3.367861 3.591721 3.627537 3.168473 4.659322 22 H 4.285490 3.611645 3.478230 4.698207 5.660617 23 H 4.929477 4.467663 4.899082 5.670045 5.294926 24 H 4.580638 4.911525 5.699006 5.139457 3.900021 25 H 3.597755 4.444967 5.078635 3.565182 3.351505 26 Fe 2.089723 2.095614 2.850449 2.831564 2.859323 11 12 13 14 15 11 H 0.000000 12 O 4.166672 0.000000 13 H 3.935457 2.512211 0.000000 14 H 2.606011 3.137860 1.783006 0.000000 15 H 2.631960 3.083557 1.779300 1.761418 0.000000 16 C 4.431337 5.867096 6.812011 5.453929 6.436849 17 C 3.843883 5.520721 5.978025 4.469809 5.697175 18 C 4.036223 4.589908 5.139029 3.867598 5.254477 19 C 4.703328 4.382361 5.597125 4.651506 5.798342 20 C 4.918186 5.237476 6.608014 5.547144 6.492184 21 H 5.653030 5.631956 7.301476 6.391157 7.177400 22 H 5.303910 4.032464 5.482830 4.860977 5.957768 23 H 4.157861 4.466336 4.580472 3.343920 4.936976 24 H 3.785472 6.137770 6.206051 4.537329 5.781227 25 H 4.833643 6.707796 7.651274 6.240278 7.085528 26 Fe 2.888172 3.918211 4.969389 3.810874 4.542761 16 17 18 19 20 16 C 0.000000 17 C 1.423155 0.000000 18 C 2.301500 1.419699 0.000000 19 C 2.299801 2.298163 1.422340 0.000000 20 C 1.424751 2.303399 2.303724 1.421529 0.000000 21 H 2.238821 3.346735 3.345040 2.231893 1.078673 22 H 3.343719 3.338648 2.229249 1.078605 2.235427 23 H 3.344721 2.233016 1.078765 2.233182 3.345553 24 H 2.236605 1.078591 2.228202 3.339604 3.346830 25 H 1.078928 2.234094 3.343278 3.342879 2.237084 26 Fe 2.073050 2.095221 2.101657 2.085199 2.067394 21 22 23 24 25 21 H 0.000000 22 H 2.691350 0.000000 23 H 4.352810 2.682113 0.000000 24 H 4.357761 4.345394 2.685153 0.000000 25 H 2.698454 4.354266 4.353112 2.693448 0.000000 26 Fe 2.803856 2.837083 2.871928 2.857282 2.813636 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.150976 -0.982695 -1.059308 2 6 0 2.502094 -0.454907 0.211571 3 6 0 1.430995 0.566544 0.071530 4 6 0 0.892927 1.108644 -1.143495 5 6 0 -0.126701 2.033230 -0.806702 6 6 0 -0.236282 2.073182 0.621190 7 6 0 0.720239 1.169460 1.162777 8 1 0 0.894901 0.957848 2.204964 9 1 0 -0.939794 2.665968 1.183454 10 1 0 -0.725632 2.600656 -1.501124 11 1 0 1.238842 0.846435 -2.129997 12 8 0 2.913333 -0.793090 1.315173 13 1 0 3.912403 -1.715516 -0.797217 14 1 0 2.405753 -1.445878 -1.711772 15 1 0 3.613974 -0.167323 -1.621805 16 6 0 -2.684471 -0.092616 -0.296271 17 6 0 -2.007733 -0.979230 -1.180189 18 6 0 -1.209303 -1.856155 -0.399767 19 6 0 -1.395076 -1.516073 0.968766 20 6 0 -2.303714 -0.424916 1.035839 21 1 0 -2.615357 0.083797 1.934518 22 1 0 -0.905898 -1.990870 1.804626 23 1 0 -0.573309 -2.642153 -0.775867 24 1 0 -2.074556 -0.979800 -2.256707 25 1 0 -3.340112 0.713272 -0.587415 26 26 0 -0.638523 0.136595 -0.053180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1505120 0.5890963 0.5193545 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1244.3027566357 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.18D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999983 -0.003883 0.001194 -0.004257 Ang= -0.67 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) = -1803.60637599 A.U. after 15 cycles NFock= 15 Conv=0.86D-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 -0.000154885 0.003973718 0.001256821 2 6 -0.005210177 -0.008801019 0.007401423 3 6 -0.002341359 0.005799526 0.000207911 4 6 -0.003869273 0.002725959 -0.000453641 5 6 -0.004047433 0.000708392 0.002670758 6 6 -0.004126333 -0.002425493 -0.007777653 7 6 0.004363195 0.000433527 -0.003163099 8 1 -0.000134199 0.000560617 -0.000287423 9 1 0.000067923 0.000013281 0.000283367 10 1 0.000237901 0.000313399 -0.000339904 11 1 0.003314916 0.001004634 -0.000013629 12 8 0.010307024 0.002948658 -0.006053994 13 1 0.000298843 0.000266474 0.000580664 14 1 -0.000120624 -0.000382938 -0.000217324 15 1 -0.000017847 -0.000011749 0.001000742 16 6 -0.000160738 0.000022569 -0.000324001 17 6 0.001020285 -0.000989282 -0.001921443 18 6 -0.000738003 -0.000677809 -0.000139731 19 6 -0.003002347 -0.000691400 -0.000039763 20 6 0.000324812 0.001362802 -0.002514787 21 1 0.000323223 0.000372971 -0.000094124 22 1 0.000037747 -0.000330312 0.000582966 23 1 -0.000014977 -0.000358577 0.000038168 24 1 0.000604454 -0.000315102 0.000248456 25 1 -0.000127062 0.000402329 0.000002515 26 26 0.003164935 -0.005925175 0.009066728 ------------------------------------------------------------------- Cartesian Forces: Max 0.010307024 RMS 0.002984503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011845451 RMS 0.001430932 Search for a local minimum. Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.35D-03 DEPred=-1.55D-03 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 1.3422D+00 8.2654D-01 Trust test= 8.72D-01 RLast= 2.76D-01 DXMaxT set to 8.27D-01 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00239 0.00327 0.01632 0.01786 Eigenvalues --- 0.01788 0.01970 0.02882 0.03137 0.03182 Eigenvalues --- 0.03196 0.03452 0.03547 0.03631 0.03724 Eigenvalues --- 0.03780 0.03861 0.04087 0.04711 0.04882 Eigenvalues --- 0.05150 0.05209 0.05302 0.06038 0.06361 Eigenvalues --- 0.07058 0.07142 0.07829 0.09917 0.11743 Eigenvalues --- 0.11922 0.12148 0.12959 0.13686 0.15846 Eigenvalues --- 0.15992 0.15998 0.16001 0.16045 0.16299 Eigenvalues --- 0.16605 0.17641 0.19308 0.20376 0.23404 Eigenvalues --- 0.24970 0.25038 0.28525 0.29408 0.31384 Eigenvalues --- 0.31686 0.33343 0.34810 0.34813 0.34831 Eigenvalues --- 0.35547 0.35646 0.36030 0.36150 0.36152 Eigenvalues --- 0.36152 0.36152 0.36152 0.36152 0.36153 Eigenvalues --- 0.36169 0.36236 0.37140 0.39347 0.42102 Eigenvalues --- 0.50637 0.90739 RFO step: Lambda=-2.93861456D-03 EMin= 2.31373549D-03 Quartic linear search produced a step of -0.10181. Iteration 1 RMS(Cart)= 0.05517862 RMS(Int)= 0.00348703 Iteration 2 RMS(Cart)= 0.00424728 RMS(Int)= 0.00151034 Iteration 3 RMS(Cart)= 0.00001787 RMS(Int)= 0.00151028 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00151028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87508 -0.00334 -0.00028 -0.00234 -0.00263 2.87245 R2 2.05754 -0.00050 -0.00007 0.00062 0.00055 2.05808 R3 2.06630 -0.00022 -0.00009 0.00199 0.00190 2.06820 R4 2.06629 -0.00017 0.00003 -0.00102 -0.00099 2.06530 R5 2.80942 -0.00618 -0.00089 0.00180 0.00090 2.81033 R6 2.31553 -0.01185 -0.00071 0.00232 0.00162 2.31714 R7 2.71205 -0.00164 0.00078 -0.01794 -0.01863 2.69342 R8 2.71194 -0.00600 -0.00078 0.01234 0.01166 2.72360 R9 4.00127 -0.00295 -0.00141 0.03419 0.03330 4.03457 R10 2.67777 -0.00387 -0.00029 0.00389 0.00344 2.68121 R11 2.03670 0.00044 0.00001 0.00051 0.00052 2.03721 R12 3.99935 -0.00223 -0.00128 0.03267 0.03179 4.03115 R13 2.70731 -0.00480 -0.00045 0.00673 0.00626 2.71357 R14 2.03785 0.00027 0.00003 -0.00028 -0.00025 2.03760 R15 2.68910 -0.00540 -0.00042 0.00513 0.00487 2.69397 R16 2.03746 0.00028 0.00015 -0.00312 -0.00297 2.03449 R17 2.03656 -0.00002 0.00000 -0.00001 -0.00001 2.03655 R18 2.68937 0.00057 0.00003 0.00018 0.00091 2.69028 R19 2.69239 0.00038 -0.00051 0.01114 0.01138 2.70377 R20 2.03888 -0.00014 0.00002 -0.00050 -0.00048 2.03840 R21 3.91750 0.00015 0.00100 -0.02078 -0.02060 3.89689 R22 2.68284 0.00154 0.00038 -0.00663 -0.00735 2.67550 R23 2.03824 0.00019 -0.00002 0.00077 0.00075 2.03899 R24 3.95939 -0.00056 -0.00018 0.00280 0.00273 3.96213 R25 2.68783 0.00109 0.00036 -0.00682 -0.00784 2.67999 R26 2.03857 -0.00002 0.00003 -0.00063 -0.00060 2.03797 R27 3.97156 -0.00148 -0.00060 0.01355 0.01425 3.98581 R28 2.68630 0.00072 0.00019 -0.00334 -0.00279 2.68351 R29 2.03827 0.00012 -0.00005 0.00111 0.00107 2.03934 R30 3.94046 -0.00029 -0.00018 0.00437 0.00439 3.94485 R31 2.03840 -0.00010 0.00003 -0.00074 -0.00071 2.03769 R32 3.90681 0.00016 0.00101 -0.02071 -0.02007 3.88674 A1 1.90781 -0.00058 -0.00064 0.01102 0.01040 1.91821 A2 1.93341 0.00100 0.00065 -0.00702 -0.00639 1.92701 A3 1.93010 -0.00149 0.00015 -0.01081 -0.01067 1.91943 A4 1.91256 0.00004 -0.00003 0.00164 0.00162 1.91418 A5 1.90668 0.00073 0.00001 0.00157 0.00161 1.90830 A6 1.87287 0.00033 -0.00013 0.00352 0.00333 1.87620 A7 2.05662 0.00048 0.00028 0.00334 -0.00672 2.04989 A8 2.11001 0.00038 -0.00019 0.01489 0.00411 2.11412 A9 2.11328 -0.00069 0.00024 0.00142 -0.00858 2.10470 A10 2.22609 -0.00066 -0.00089 0.01920 0.01769 2.24377 A11 2.18199 0.00008 0.00100 -0.02237 -0.02067 2.16132 A12 2.17756 0.00041 -0.00165 0.02889 0.02673 2.20429 A13 1.87485 0.00057 -0.00011 0.00340 0.00317 1.87802 A14 1.20898 -0.00074 0.00199 -0.02514 -0.02315 1.18582 A15 1.89127 -0.00073 -0.00012 0.00079 0.00125 1.89253 A16 2.16843 0.00075 -0.00012 0.00659 0.00545 2.17389 A17 2.22338 -0.00001 0.00024 -0.00754 -0.00694 2.21644 A18 1.22021 -0.00098 0.00178 -0.02065 -0.01876 1.20145 A19 2.20441 0.00041 -0.00168 0.02530 0.02344 2.22785 A20 1.88612 -0.00107 -0.00029 0.00404 0.00338 1.88950 A21 2.20175 0.00028 0.00012 -0.00272 -0.00240 2.19936 A22 2.19525 0.00078 0.00015 -0.00128 -0.00093 2.19432 A23 1.88620 0.00202 0.00035 -0.00739 -0.00722 1.87899 A24 2.19568 -0.00097 -0.00018 0.00244 0.00222 2.19790 A25 2.20098 -0.00107 -0.00034 0.00570 0.00532 2.20629 A26 1.88632 -0.00080 -0.00009 -0.00083 -0.00094 1.88538 A27 2.18045 0.00018 -0.00003 0.00067 0.00059 2.18104 A28 2.21641 0.00062 0.00009 0.00019 0.00024 2.21665 A29 1.88423 0.00030 0.00024 -0.00447 -0.00447 1.87976 A30 2.19777 -0.00064 -0.00029 0.00564 0.00552 2.20329 A31 2.20050 0.00033 0.00005 -0.00103 -0.00092 2.19958 A32 2.15171 0.00050 0.00020 -0.00299 -0.00310 2.14861 A33 1.88685 -0.00061 -0.00023 0.00370 0.00401 1.89086 A34 2.20281 0.00039 0.00029 -0.00636 -0.00654 2.19627 A35 2.19342 0.00022 -0.00005 0.00255 0.00240 2.19582 A36 2.18662 0.00011 0.00002 -0.00094 -0.00104 2.18558 A37 1.88365 0.00048 0.00006 -0.00028 -0.00072 1.88292 A38 2.20181 -0.00004 -0.00021 0.00430 0.00442 2.20623 A39 2.19773 -0.00044 0.00015 -0.00402 -0.00370 2.19403 A40 2.19967 -0.00028 -0.00020 0.00371 0.00389 2.20356 A41 1.88853 -0.00069 -0.00028 0.00496 0.00611 1.89464 A42 2.19093 0.00039 -0.00021 0.00609 0.00612 2.19705 A43 2.20337 0.00030 0.00050 -0.01135 -0.01259 2.19078 A44 2.17018 0.00018 0.00011 -0.00304 -0.00312 2.16706 A45 1.88151 0.00052 0.00021 -0.00393 -0.00500 1.87651 A46 2.20403 -0.00005 0.00013 -0.00335 -0.00301 2.20103 A47 2.19690 -0.00048 -0.00035 0.00747 0.00818 2.20508 A48 2.14537 0.00048 0.00020 -0.00281 -0.00270 2.14267 A49 2.46313 -0.00070 0.00247 -0.05719 -0.05483 2.40830 A50 2.05748 -0.00121 0.00267 -0.06231 -0.05976 1.99772 A51 2.07909 -0.00119 0.00133 -0.03344 -0.03358 2.04551 A52 2.51729 -0.00025 -0.00050 0.00905 0.00459 2.52189 A53 2.35256 0.00046 -0.00074 0.01893 0.01735 2.36992 A54 2.02681 -0.00093 0.00080 -0.02008 -0.01967 2.00714 A55 2.14965 -0.00149 0.00214 -0.05183 -0.04995 2.09970 A56 2.64469 -0.00148 0.00223 -0.05498 -0.05355 2.59114 A57 2.93614 0.00129 -0.00233 0.05700 0.05492 2.99107 A58 1.16776 0.00045 -0.00007 0.00130 0.00128 1.16905 A59 1.17208 0.00055 -0.00011 0.00277 0.00240 1.17448 A60 1.16411 0.00101 0.00027 -0.00463 -0.00524 1.15886 A61 1.17270 0.00045 -0.00014 0.00360 0.00373 1.17644 A62 1.17081 0.00034 -0.00006 0.00097 0.00114 1.17195 A63 3.25117 -0.00065 0.00122 -0.03067 -0.03118 3.21999 A64 3.13319 0.00045 -0.00283 0.06397 0.05916 3.19235 D1 3.13861 0.00093 0.00386 0.15798 0.16207 -2.98251 D2 0.08307 -0.00121 -0.00556 -0.09917 -0.10497 -0.02191 D3 -1.03539 0.00125 0.00381 0.16274 0.16677 -0.86862 D4 2.19225 -0.00090 -0.00560 -0.09440 -0.10027 2.09198 D5 1.03880 0.00133 0.00416 0.15574 0.16017 1.19896 D6 -2.01674 -0.00081 -0.00526 -0.10141 -0.10687 -2.12362 D7 0.03055 -0.00086 -0.00287 -0.12645 -0.12888 -0.09833 D8 -3.13875 -0.00137 -0.00270 -0.11390 -0.11599 3.02845 D9 1.61343 -0.00067 -0.00499 -0.08347 -0.08712 1.52631 D10 3.08592 0.00134 0.00656 0.13190 0.13731 -3.05996 D11 -0.08338 0.00083 0.00674 0.14445 0.15019 0.06682 D12 -1.61438 0.00153 0.00444 0.17488 0.17906 -1.43532 D13 3.12225 -0.00024 -0.00013 0.01794 0.01797 3.14022 D14 -0.03381 0.00033 -0.00001 0.00606 0.00617 -0.02764 D15 0.00444 0.00020 -0.00029 0.00757 0.00710 0.01154 D16 3.13156 0.00077 -0.00018 -0.00431 -0.00470 3.12686 D17 -3.12291 -0.00004 -0.00399 0.00194 -0.00191 -3.12482 D18 0.01596 -0.00001 -0.00129 0.01736 0.01613 0.03209 D19 -0.00434 -0.00048 -0.00386 0.01268 0.00895 0.00461 D20 3.13453 -0.00045 -0.00116 0.02810 0.02700 -3.12166 D21 -1.05231 0.00002 -0.00485 0.02345 0.01880 -1.03351 D22 2.08656 0.00005 -0.00214 0.03888 0.03684 2.12340 D23 -0.97728 -0.00025 -0.00061 0.01004 0.00753 -0.96975 D24 -0.23029 -0.00036 0.00172 -0.04156 -0.03884 -0.26913 D25 0.56312 -0.00038 0.00290 -0.06837 -0.06435 0.49878 D26 1.32127 -0.00154 0.00503 -0.12115 -0.11677 1.20450 D27 -3.05351 0.00011 -0.00303 0.05337 0.04866 -3.00485 D28 -2.30652 0.00000 -0.00069 0.00176 0.00229 -2.30423 D29 -1.51311 -0.00002 0.00048 -0.02504 -0.02321 -1.53632 D30 -0.75496 -0.00118 0.00262 -0.07782 -0.07564 -0.83060 D31 -0.00285 0.00016 0.00430 -0.02480 -0.02040 -0.02324 D32 -3.13281 0.00032 0.00100 -0.02830 -0.02724 3.12313 D33 -3.12938 -0.00044 0.00419 -0.01260 -0.00837 -3.13775 D34 0.02384 -0.00028 0.00089 -0.01610 -0.01521 0.00863 D35 1.04323 -0.00030 0.00509 -0.03035 -0.02528 1.01794 D36 -2.08674 -0.00014 0.00179 -0.03385 -0.03213 -2.11887 D37 0.98557 0.00086 -0.00266 0.07648 0.07430 1.05987 D38 1.75730 0.00015 -0.00181 0.05436 0.05161 1.80891 D39 2.54495 0.00039 -0.00117 0.03959 0.03692 2.58187 D40 -2.97485 -0.00005 0.00139 -0.01737 -0.01349 -2.98834 D41 -0.05300 0.00034 -0.00121 0.04170 0.04104 -0.01196 D42 -1.14812 0.00149 -0.00401 0.09823 0.09471 -1.05341 D43 -0.37639 0.00077 -0.00316 0.07611 0.07201 -0.30438 D44 0.41125 0.00102 -0.00251 0.06134 0.05733 0.46858 D45 1.17465 0.00058 0.00004 0.00438 0.00691 1.18156 D46 -2.18669 0.00096 -0.00256 0.06345 0.06145 -2.12524 D47 0.00014 -0.00046 -0.00673 0.03268 0.02584 0.02597 D48 -3.11547 0.00007 -0.00287 0.00223 -0.00064 -3.11611 D49 3.13016 -0.00062 -0.00344 0.03616 0.03265 -3.12038 D50 0.01455 -0.00009 0.00042 0.00570 0.00617 0.02072 D51 0.00262 0.00058 0.00654 -0.02796 -0.02137 -0.01875 D52 -3.13618 0.00055 0.00377 -0.04380 -0.03989 3.10712 D53 3.11813 0.00005 0.00268 0.00255 0.00521 3.12334 D54 -0.02067 0.00003 -0.00010 -0.01328 -0.01331 -0.03398 D55 -0.00149 0.00013 0.00027 -0.00385 -0.00362 -0.00512 D56 -3.12844 0.00019 -0.00014 0.00390 0.00383 -3.12461 D57 3.10235 0.00011 0.00013 -0.00011 -0.00003 3.10231 D58 -0.02460 0.00018 -0.00028 0.00764 0.00742 -0.01718 D59 -0.00126 0.00003 0.00002 -0.00088 -0.00124 -0.00250 D60 3.10049 -0.00005 -0.00016 0.00414 0.00403 3.10453 D61 -3.10503 0.00007 0.00017 -0.00481 -0.00499 -3.11002 D62 -0.00327 -0.00001 -0.00002 0.00020 0.00028 -0.00300 D63 -0.76248 -0.00133 0.00316 -0.07682 -0.07471 -0.83719 D64 -2.76092 0.00036 0.00021 -0.00465 -0.00411 -2.76504 D65 2.76653 0.00003 -0.00001 -0.00011 0.00072 2.76725 D66 0.00367 -0.00023 -0.00046 0.00710 0.00710 0.01078 D67 -3.13785 0.00014 -0.00032 0.00675 0.00655 -3.13130 D68 3.13072 -0.00030 -0.00005 -0.00069 -0.00044 3.13028 D69 -0.01081 0.00007 0.00009 -0.00104 -0.00100 -0.01180 D70 -0.87022 -0.00047 0.00257 -0.05985 -0.05603 -0.92625 D71 -0.16030 -0.00117 0.00269 -0.06582 -0.06344 -0.22374 D72 -2.75628 0.00022 0.00014 -0.00392 -0.00404 -2.76032 D73 2.76461 0.00023 0.00018 -0.00459 -0.00478 2.75982 D74 -0.00446 0.00025 0.00047 -0.00767 -0.00792 -0.01238 D75 -3.11878 0.00034 -0.00006 0.00398 0.00373 -3.11505 D76 3.13706 -0.00012 0.00034 -0.00732 -0.00737 3.12970 D77 0.02274 -0.00003 -0.00020 0.00433 0.00428 0.02702 D78 -0.30005 -0.00001 -0.00102 0.02130 0.01884 -0.28121 D79 0.50214 -0.00061 0.00086 -0.02179 -0.02043 0.48171 D80 2.76264 0.00019 -0.00009 0.00217 0.00232 2.76496 D81 -2.75427 0.00013 -0.00042 0.00940 0.00954 -2.74473 D82 0.00354 -0.00017 -0.00031 0.00528 0.00565 0.00918 D83 -3.09842 -0.00011 -0.00014 0.00060 0.00068 -3.09774 D84 3.11761 -0.00026 0.00022 -0.00613 -0.00558 3.11203 D85 0.01565 -0.00020 0.00039 -0.01080 -0.01054 0.00511 D86 0.36379 0.00051 -0.00324 0.07398 0.06988 0.43366 D87 0.96950 0.00018 -0.00252 0.05614 0.05097 1.02047 D88 -2.76941 0.00007 -0.00042 0.01001 0.01072 -2.75869 D89 2.75350 0.00011 -0.00032 0.00800 0.00840 2.76189 D90 0.90413 0.00139 -0.00475 0.11210 0.10807 1.01220 D91 -0.87036 -0.00060 0.00051 -0.01320 -0.01393 -0.88429 D92 -2.77074 0.00031 -0.00005 0.00212 0.00169 -2.76905 D93 2.76064 -0.00021 -0.00028 0.00648 0.00637 2.76701 Item Value Threshold Converged? Maximum Force 0.011845 0.000450 NO RMS Force 0.001431 0.000300 NO Maximum Displacement 0.390780 0.001800 NO RMS Displacement 0.055908 0.001200 NO Predicted change in Energy=-2.019735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048835 -0.366765 -0.077669 2 6 0 -0.067009 -0.199508 1.433029 3 6 0 1.241830 -0.040141 2.120919 4 6 0 2.552594 -0.129248 1.568260 5 6 0 3.493376 0.096053 2.606175 6 6 0 2.770943 0.360556 3.818657 7 6 0 1.379775 0.261203 3.523564 8 1 0 0.560503 0.372456 4.214832 9 1 0 3.206272 0.591387 4.775884 10 1 0 4.566621 0.077326 2.504103 11 1 0 2.767025 -0.357389 0.536681 12 8 0 -1.116785 -0.008020 2.037033 13 1 0 -1.063603 -0.310966 -0.469144 14 1 0 0.567812 0.410110 -0.540289 15 1 0 0.388026 -1.333321 -0.341060 16 6 0 3.429222 3.495186 2.665432 17 6 0 3.006603 3.399751 1.309325 18 6 0 1.591100 3.411013 1.282021 19 6 0 1.130658 3.527855 2.618288 20 6 0 2.256934 3.573014 3.482008 21 1 0 2.234748 3.621537 4.558986 22 1 0 0.098404 3.540917 2.932757 23 1 0 0.967256 3.343614 0.404910 24 1 0 3.653934 3.311364 0.450627 25 1 0 4.448310 3.477261 3.018525 26 26 0 2.282426 1.795161 2.448127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520037 0.000000 3 C 2.570270 1.487162 0.000000 4 C 3.087545 2.624032 1.425298 0.000000 5 C 4.468163 3.760315 2.307267 1.418837 0.000000 6 C 4.864309 3.749516 2.319711 2.313411 1.435962 7 C 3.924813 2.583753 1.441268 2.313260 2.310019 8 H 4.398102 2.908495 2.240293 3.350294 3.356474 9 H 5.922057 4.744952 3.362544 3.351934 2.243975 10 H 5.307089 4.763860 3.348860 2.230421 1.078250 11 H 2.882114 2.976595 2.221863 1.078047 2.239643 12 O 2.396076 1.226180 2.360324 3.701187 4.646325 13 H 1.089091 2.150322 3.478044 4.154626 5.512650 14 H 1.094444 2.160698 2.781915 2.945547 4.307875 15 H 1.092910 2.154060 2.909060 3.127403 4.513590 16 C 5.876747 5.233853 4.192818 3.887002 3.400255 17 C 5.044413 4.734666 3.950439 3.567493 3.582343 18 C 4.337021 3.975926 3.568782 3.679653 4.044872 19 C 4.881338 4.090536 3.604211 4.061879 4.166515 20 C 5.788759 4.881696 3.992229 4.178108 3.792773 21 H 6.528390 5.447026 4.509761 4.807687 4.222162 22 H 4.935010 4.033278 3.845839 4.621148 4.847636 23 H 3.877143 3.831507 3.803929 3.990921 4.666208 24 H 5.245782 5.209295 4.454291 3.781516 3.874324 25 H 6.677369 6.034943 4.843483 4.324802 3.537583 26 Fe 4.060585 3.244838 2.135003 2.133191 2.092450 6 7 8 9 10 6 C 0.000000 7 C 1.425587 0.000000 8 H 2.245693 1.077698 0.000000 9 H 1.076605 2.239067 2.713449 0.000000 10 H 2.243375 3.350985 4.366082 2.697369 0.000000 11 H 3.359588 3.350909 4.350886 4.366229 2.701531 12 O 4.292372 2.918059 2.775043 5.152613 5.703204 13 H 5.791366 4.715845 5.004440 6.823225 6.378902 14 H 4.884327 4.146850 4.755276 5.937679 5.036818 15 H 5.084364 4.296672 4.867809 6.150620 5.248383 16 C 3.404286 3.923681 4.514602 3.596633 3.605755 17 C 3.948289 4.171320 4.856942 4.465849 3.860007 18 C 4.139062 3.871753 4.346991 4.771389 4.632567 19 C 3.763402 3.398911 3.581979 4.193595 4.870834 20 C 3.270692 3.426256 3.695739 3.386069 4.302416 21 H 3.386677 3.618690 3.671249 3.189469 4.713980 22 H 4.247584 3.570362 3.449115 4.664299 5.669670 23 H 4.879097 4.404251 4.848580 5.629686 5.294400 24 H 4.564051 4.890626 5.689967 5.128989 3.938116 25 H 3.628721 4.473700 5.117226 3.599894 3.440666 26 Fe 2.043304 2.079512 2.847868 2.778672 2.858607 11 12 13 14 15 11 H 0.000000 12 O 4.178169 0.000000 13 H 3.960751 2.524981 0.000000 14 H 2.566214 3.107296 1.785085 0.000000 15 H 2.717077 3.110659 1.780124 1.763963 0.000000 16 C 4.451115 5.773519 6.670670 5.289803 6.449988 17 C 3.843238 5.398591 5.787828 4.278636 5.655323 18 C 4.017360 4.426338 4.895626 3.656959 5.156595 19 C 4.701692 4.229807 5.392919 4.473672 5.739362 20 C 4.937936 5.127742 6.459325 5.388503 6.494673 21 H 5.682791 5.546774 7.185109 6.252563 7.209122 22 H 5.297122 3.856677 5.268795 4.699398 5.878771 23 H 4.117518 4.270890 4.271336 3.107797 4.771341 24 H 3.775416 6.024513 6.018506 4.350096 5.732889 25 H 4.867320 6.639336 7.542922 6.093507 7.135433 26 Fe 2.919235 3.869766 4.913466 3.713341 4.599534 16 17 18 19 20 16 C 0.000000 17 C 1.423637 0.000000 18 C 2.302087 1.415812 0.000000 19 C 2.299279 2.291062 1.418192 0.000000 20 C 1.430773 2.304902 2.304240 1.420052 0.000000 21 H 2.242382 3.347424 3.346208 2.234748 1.078299 22 H 3.341841 3.333629 2.229337 1.079171 2.227545 23 H 3.345775 2.231604 1.078447 2.227036 3.344312 24 H 2.233752 1.078986 2.226304 3.333548 3.348034 25 H 1.078673 2.237384 3.344171 3.342089 2.241899 26 Fe 2.062147 2.096667 2.109197 2.087523 2.056775 21 22 23 24 25 21 H 0.000000 22 H 2.686091 0.000000 23 H 4.352025 2.680269 0.000000 24 H 4.357626 4.342287 2.687260 0.000000 25 H 2.700683 4.351216 4.355063 2.693075 0.000000 26 Fe 2.791711 2.837689 2.881339 2.858306 2.801047 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.096541 -1.012012 -1.053590 2 6 0 2.532188 -0.387438 0.212082 3 6 0 1.434201 0.603505 0.056823 4 6 0 0.890632 1.146408 -1.143704 5 6 0 -0.143394 2.054221 -0.797636 6 6 0 -0.275530 2.061864 0.632212 7 6 0 0.709209 1.177736 1.162218 8 1 0 0.904359 0.972545 2.202048 9 1 0 -0.990872 2.634410 1.197504 10 1 0 -0.733441 2.636016 -1.487551 11 1 0 1.241973 0.910774 -2.135279 12 8 0 2.829438 -0.820974 1.319876 13 1 0 3.771154 -1.827224 -0.795817 14 1 0 2.287371 -1.389484 -1.686492 15 1 0 3.641219 -0.260109 -1.630148 16 6 0 -2.671093 -0.166731 -0.307897 17 6 0 -1.946013 -1.016522 -1.190426 18 6 0 -1.109523 -1.854847 -0.414527 19 6 0 -1.322704 -1.538789 0.951463 20 6 0 -2.279498 -0.492341 1.029168 21 1 0 -2.623362 -0.006371 1.928234 22 1 0 -0.815872 -1.988623 1.791332 23 1 0 -0.429095 -2.603224 -0.788689 24 1 0 -2.006815 -1.007979 -2.267663 25 1 0 -3.365223 0.607416 -0.594978 26 26 0 -0.654115 0.170743 -0.042640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1345835 0.6036798 0.5270969 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1247.6429219764 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.25D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999983 -0.002653 0.001321 -0.004996 Ang= -0.67 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) = -1803.60447158 A.U. after 18 cycles NFock= 18 Conv=0.37D-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 -0.000071839 -0.006571137 0.002585696 2 6 -0.006150892 0.028359143 0.001371604 3 6 -0.004742509 -0.000588101 0.011708493 4 6 0.001828360 0.001218988 0.002220715 5 6 -0.002164105 0.001688137 0.004009756 6 6 -0.003198225 -0.008945712 -0.006605158 7 6 0.006199311 -0.001215509 -0.003556215 8 1 -0.000346634 0.001591495 -0.000847074 9 1 0.000457346 -0.000852329 0.001420298 10 1 0.000464754 0.001346856 -0.000669487 11 1 0.002942595 0.001715982 -0.000198283 12 8 0.010393670 -0.011183017 -0.005202055 13 1 0.000365477 -0.000281967 0.001232760 14 1 -0.000671938 -0.000989734 0.001439861 15 1 0.000278829 -0.000525257 -0.001880654 16 6 -0.001776425 0.000677360 0.002734204 17 6 0.005489665 -0.001516044 -0.001695995 18 6 -0.000890050 0.000268764 0.000512169 19 6 -0.005195145 -0.001020359 0.004473585 20 6 0.005418742 0.001874341 -0.003295079 21 1 -0.000244373 0.000840539 0.000020319 22 1 0.000004536 -0.000591505 -0.000427974 23 1 0.000139968 -0.000861719 -0.000272542 24 1 0.000201779 -0.000356366 0.000146607 25 1 0.000081677 0.000893662 -0.000364332 26 26 -0.008814573 -0.004976510 -0.008861218 ------------------------------------------------------------------- Cartesian Forces: Max 0.028359143 RMS 0.004918354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013207928 RMS 0.001972342 Search for a local minimum. Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 DE= 1.90D-03 DEPred=-2.02D-03 R=-9.43D-01 Trust test=-9.43D-01 RLast= 5.98D-01 DXMaxT set to 4.13D-01 ITU= -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.01310 0.01784 0.01786 Eigenvalues --- 0.01863 0.02506 0.03075 0.03141 0.03182 Eigenvalues --- 0.03193 0.03415 0.03521 0.03591 0.03679 Eigenvalues --- 0.03772 0.03830 0.04057 0.04700 0.04870 Eigenvalues --- 0.05122 0.05241 0.05292 0.06020 0.06276 Eigenvalues --- 0.07101 0.07168 0.07834 0.09894 0.11763 Eigenvalues --- 0.11914 0.12262 0.12909 0.13466 0.15983 Eigenvalues --- 0.15998 0.16000 0.16017 0.16092 0.16313 Eigenvalues --- 0.17203 0.17595 0.19236 0.20331 0.23578 Eigenvalues --- 0.24679 0.25007 0.28500 0.29810 0.31504 Eigenvalues --- 0.31915 0.32459 0.34811 0.34816 0.34847 Eigenvalues --- 0.35630 0.35803 0.36053 0.36151 0.36152 Eigenvalues --- 0.36152 0.36152 0.36152 0.36152 0.36153 Eigenvalues --- 0.36156 0.36243 0.37089 0.39536 0.42124 Eigenvalues --- 0.46643 0.80456 RFO step: Lambda=-1.71129349D-03 EMin= 2.36506062D-03 Quartic linear search produced a step of -0.69176. Iteration 1 RMS(Cart)= 0.03801933 RMS(Int)= 0.00141032 Iteration 2 RMS(Cart)= 0.00215952 RMS(Int)= 0.00052396 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00052395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87245 -0.00244 0.00182 -0.01107 -0.00925 2.86320 R2 2.05808 -0.00080 -0.00038 -0.00161 -0.00199 2.05609 R3 2.06820 -0.00169 -0.00132 -0.00144 -0.00276 2.06544 R4 2.06530 0.00103 0.00069 0.00002 0.00071 2.06601 R5 2.81033 -0.00438 -0.00063 -0.01621 -0.01684 2.79349 R6 2.31714 -0.01321 -0.00112 -0.01485 -0.01597 2.30117 R7 2.69342 0.00261 0.01289 -0.00741 0.00657 2.69999 R8 2.72360 -0.00634 -0.00807 -0.01236 -0.02056 2.70304 R9 4.03457 -0.00582 -0.02303 -0.01745 -0.04090 3.99367 R10 2.68121 -0.00192 -0.00238 -0.00665 -0.00894 2.67227 R11 2.03721 0.00041 -0.00036 0.00143 0.00108 2.03829 R12 4.03115 -0.00262 -0.02199 -0.00557 -0.02794 4.00321 R13 2.71357 -0.00386 -0.00433 -0.01284 -0.01703 2.69654 R14 2.03760 0.00050 0.00017 0.00104 0.00122 2.03882 R15 2.69397 -0.00299 -0.00337 -0.01352 -0.01689 2.67708 R16 2.03449 0.00127 0.00206 0.00086 0.00291 2.03740 R17 2.03655 -0.00012 0.00000 -0.00019 -0.00018 2.03637 R18 2.69028 0.00054 -0.00063 0.00063 -0.00044 2.68984 R19 2.70377 -0.00116 -0.00787 0.00316 -0.00530 2.69847 R20 2.03840 -0.00006 0.00033 -0.00056 -0.00022 2.03817 R21 3.89689 0.00148 0.01425 -0.00058 0.01425 3.91114 R22 2.67550 0.00274 0.00508 0.00362 0.00933 2.68483 R23 2.03899 0.00003 -0.00052 0.00070 0.00019 2.03917 R24 3.96213 -0.00017 -0.00189 -0.00757 -0.00951 3.95261 R25 2.67999 0.00190 0.00542 0.00149 0.00778 2.68777 R26 2.03797 0.00019 0.00042 -0.00005 0.00036 2.03833 R27 3.98581 -0.00213 -0.00986 -0.00709 -0.01776 3.96804 R28 2.68351 0.00123 0.00193 0.00024 0.00202 2.68553 R29 2.03934 -0.00014 -0.00074 0.00051 -0.00023 2.03911 R30 3.94485 -0.00004 -0.00304 -0.00363 -0.00682 3.93803 R31 2.03769 0.00006 0.00049 -0.00040 0.00009 2.03778 R32 3.88674 0.00147 0.01388 0.00082 0.01494 3.90168 A1 1.91821 -0.00169 -0.00719 -0.00245 -0.00965 1.90855 A2 1.92701 -0.00135 0.00442 0.00136 0.00580 1.93281 A3 1.91943 0.00299 0.00738 -0.00613 0.00126 1.92068 A4 1.91418 0.00103 -0.00112 0.00249 0.00137 1.91555 A5 1.90830 -0.00043 -0.00111 0.00194 0.00080 1.90909 A6 1.87620 -0.00051 -0.00231 0.00293 0.00065 1.87686 A7 2.04989 0.00184 0.00465 0.00341 0.00964 2.05953 A8 2.11412 -0.00102 -0.00285 0.00141 0.00013 2.11424 A9 2.10470 0.00019 0.00594 -0.00291 0.00461 2.10930 A10 2.24377 0.00041 -0.01224 0.00635 -0.00564 2.23814 A11 2.16132 -0.00013 0.01430 -0.00734 0.00676 2.16808 A12 2.20429 -0.00433 -0.01849 -0.00021 -0.01831 2.18598 A13 1.87802 -0.00028 -0.00219 0.00093 -0.00134 1.87667 A14 1.18582 0.00403 0.01602 -0.00825 0.00773 1.19355 A15 1.89253 -0.00019 -0.00087 -0.00039 -0.00198 1.89055 A16 2.17389 0.00172 -0.00377 0.01181 0.00861 2.18250 A17 2.21644 -0.00151 0.00480 -0.01104 -0.00630 2.21013 A18 1.20145 0.00487 0.01297 -0.00034 0.01236 1.21382 A19 2.22785 -0.00374 -0.01622 -0.00767 -0.02361 2.20425 A20 1.88950 -0.00195 -0.00234 -0.00347 -0.00603 1.88347 A21 2.19936 0.00065 0.00166 -0.00022 0.00151 2.20087 A22 2.19432 0.00131 0.00065 0.00377 0.00449 2.19881 A23 1.87899 0.00272 0.00499 0.00593 0.01033 1.88931 A24 2.19790 -0.00127 -0.00154 -0.00317 -0.00486 2.19304 A25 2.20629 -0.00145 -0.00368 -0.00275 -0.00656 2.19973 A26 1.88538 -0.00023 0.00065 -0.00182 -0.00170 1.88368 A27 2.18104 -0.00047 -0.00041 -0.00135 -0.00146 2.17957 A28 2.21665 0.00068 -0.00017 0.00282 0.00296 2.21961 A29 1.87976 0.00117 0.00310 0.00099 0.00422 1.88398 A30 2.20329 -0.00086 -0.00382 -0.00063 -0.00449 2.19880 A31 2.19958 -0.00031 0.00064 -0.00029 0.00026 2.19984 A32 2.14861 0.00085 0.00215 0.00511 0.00747 2.15608 A33 1.89086 -0.00129 -0.00278 -0.00347 -0.00656 1.88431 A34 2.19627 0.00071 0.00453 -0.00201 0.00275 2.19902 A35 2.19582 0.00058 -0.00166 0.00547 0.00389 2.19971 A36 2.18558 0.00005 0.00072 -0.00336 -0.00256 2.18303 A37 1.88292 0.00045 0.00050 0.00401 0.00475 1.88767 A38 2.20623 0.00001 -0.00306 -0.00050 -0.00379 2.20244 A39 2.19403 -0.00046 0.00256 -0.00351 -0.00101 2.19303 A40 2.20356 -0.00084 -0.00269 -0.00525 -0.00820 2.19536 A41 1.89464 -0.00115 -0.00423 -0.00319 -0.00833 1.88631 A42 2.19705 0.00081 -0.00424 0.00662 0.00219 2.19924 A43 2.19078 0.00033 0.00871 -0.00356 0.00630 2.19707 A44 2.16706 0.00002 0.00216 -0.00416 -0.00188 2.16517 A45 1.87651 0.00082 0.00346 0.00175 0.00600 1.88251 A46 2.20103 -0.00020 0.00208 -0.00328 -0.00130 2.19973 A47 2.20508 -0.00061 -0.00566 0.00161 -0.00475 2.20032 A48 2.14267 0.00086 0.00187 0.00514 0.00708 2.14975 A49 2.40830 0.00118 0.03793 -0.02314 0.01501 2.42331 A50 1.99772 -0.00015 0.04134 -0.02977 0.01182 2.00954 A51 2.04551 -0.00130 0.02323 -0.02366 0.00061 2.04612 A52 2.52189 -0.00123 -0.00318 -0.00421 -0.00470 2.51719 A53 2.36992 0.00027 -0.01200 0.00952 -0.00209 2.36783 A54 2.00714 -0.00020 0.01361 -0.01294 0.00085 2.00799 A55 2.09970 0.00014 0.03455 -0.02550 0.00929 2.10899 A56 2.59114 0.00034 0.03704 -0.02738 0.01033 2.60147 A57 2.99107 -0.00058 -0.03799 0.02788 -0.01043 2.98064 A58 1.16905 0.00032 -0.00089 0.00070 -0.00025 1.16879 A59 1.17448 0.00017 -0.00166 0.00242 0.00088 1.17536 A60 1.15886 0.00138 0.00363 0.00501 0.00918 1.16805 A61 1.17644 0.00020 -0.00258 0.00260 -0.00022 1.17622 A62 1.17195 0.00036 -0.00079 -0.00000 -0.00096 1.17098 A63 3.21999 -0.00113 0.02157 -0.02125 0.00149 3.22148 A64 3.19235 -0.00169 -0.04092 0.02210 -0.01756 3.17479 D1 -2.98251 -0.00293 -0.11211 0.01178 -0.10055 -3.08306 D2 -0.02191 0.00337 0.07262 0.02332 0.09617 0.07427 D3 -0.86862 -0.00362 -0.11537 0.01416 -0.10142 -0.97004 D4 2.09198 0.00268 0.06936 0.02571 0.09530 2.18728 D5 1.19896 -0.00321 -0.11080 0.01481 -0.09623 1.10273 D6 -2.12362 0.00308 0.07393 0.02635 0.10048 -2.02313 D7 -0.09833 0.00386 0.08915 0.03193 0.12107 0.02275 D8 3.02845 0.00396 0.08024 0.02621 0.10634 3.13479 D9 1.52631 0.00115 0.06027 0.04286 0.10259 1.62890 D10 -3.05996 -0.00227 -0.09498 0.01999 -0.07457 -3.13452 D11 0.06682 -0.00216 -0.10390 0.01427 -0.08930 -0.02248 D12 -1.43532 -0.00497 -0.12387 0.03092 -0.09305 -1.52837 D13 3.14022 -0.00028 -0.01243 0.00040 -0.01206 3.12816 D14 -0.02764 0.00035 -0.00427 0.01461 0.01040 -0.01724 D15 0.01154 -0.00037 -0.00491 0.00545 0.00065 0.01219 D16 3.12686 0.00026 0.00325 0.01966 0.02311 -3.13321 D17 -3.12482 -0.00133 0.00132 -0.02933 -0.02792 3.13044 D18 0.03209 0.00014 -0.01116 -0.00646 -0.01751 0.01458 D19 0.00461 -0.00124 -0.00619 -0.03397 -0.04010 -0.03549 D20 -3.12166 0.00023 -0.01868 -0.01109 -0.02969 3.13184 D21 -1.03351 -0.00437 -0.01300 -0.03344 -0.04637 -1.07988 D22 2.12340 -0.00290 -0.02548 -0.01056 -0.03596 2.08745 D23 -0.96975 -0.00063 -0.00521 0.00051 -0.00365 -0.97340 D24 -0.26913 -0.00000 0.02687 -0.01687 0.00943 -0.25970 D25 0.49878 0.00060 0.04451 -0.02621 0.01756 0.51633 D26 1.20450 0.00002 0.08078 -0.05881 0.02222 1.22672 D27 -3.00485 -0.00333 -0.03366 0.01472 -0.01818 -3.02302 D28 -2.30423 -0.00271 -0.00158 -0.00266 -0.00510 -2.30933 D29 -1.53632 -0.00210 0.01606 -0.01199 0.00303 -1.53329 D30 -0.83060 -0.00268 0.05232 -0.04460 0.00769 -0.82291 D31 -0.02324 0.00185 0.01411 0.02500 0.03884 0.01560 D32 3.12313 0.00041 0.01884 0.00633 0.02503 -3.13502 D33 -3.13775 0.00114 0.00579 0.00990 0.01564 -3.12210 D34 0.00863 -0.00030 0.01052 -0.00877 0.00183 0.01046 D35 1.01794 0.00270 0.01749 0.01986 0.03722 1.05516 D36 -2.11887 0.00125 0.02223 0.00119 0.02341 -2.09546 D37 1.05987 0.00099 -0.05140 0.03585 -0.01575 1.04413 D38 1.80891 0.00073 -0.03570 0.02025 -0.01469 1.79422 D39 2.58187 0.00176 -0.02554 0.01651 -0.00798 2.57389 D40 -2.98834 0.00320 0.00933 0.00032 0.00826 -2.98008 D41 -0.01196 0.00196 -0.02839 0.03124 0.00247 -0.00949 D42 -1.05341 -0.00030 -0.06552 0.05013 -0.01565 -1.06907 D43 -0.30438 -0.00056 -0.04982 0.03453 -0.01460 -0.31898 D44 0.46858 0.00047 -0.03966 0.03079 -0.00789 0.46069 D45 1.18156 0.00191 -0.00478 0.01459 0.00836 1.18991 D46 -2.12524 0.00067 -0.04251 0.04552 0.00256 -2.12268 D47 0.02597 -0.00257 -0.01787 -0.04589 -0.06378 -0.03781 D48 -3.11611 -0.00135 0.00044 -0.01586 -0.01527 -3.13138 D49 -3.12038 -0.00113 -0.02258 -0.02730 -0.05000 3.11280 D50 0.02072 0.00009 -0.00427 0.00273 -0.00149 0.01922 D51 -0.01875 0.00231 0.01478 0.04901 0.06405 0.04530 D52 3.10712 0.00079 0.02759 0.02549 0.05328 -3.12279 D53 3.12334 0.00108 -0.00360 0.01879 0.01531 3.13865 D54 -0.03398 -0.00044 0.00921 -0.00473 0.00454 -0.02944 D55 -0.00512 0.00037 0.00251 0.00435 0.00686 0.00174 D56 -3.12461 0.00027 -0.00265 0.00499 0.00227 -3.12234 D57 3.10231 0.00039 0.00002 0.00664 0.00668 3.10900 D58 -0.01718 0.00029 -0.00514 0.00727 0.00210 -0.01508 D59 -0.00250 -0.00017 0.00086 -0.00049 0.00062 -0.00187 D60 3.10453 0.00001 -0.00279 0.00183 -0.00099 3.10354 D61 -3.11002 -0.00017 0.00345 -0.00276 0.00092 -3.10911 D62 -0.00300 0.00001 -0.00019 -0.00044 -0.00070 -0.00370 D63 -0.83719 0.00056 0.05168 -0.03819 0.01428 -0.82291 D64 -2.76504 0.00009 0.00285 -0.00157 0.00107 -2.76397 D65 2.76725 -0.00062 -0.00050 -0.00256 -0.00361 2.76364 D66 0.01078 -0.00043 -0.00491 -0.00652 -0.01172 -0.00094 D67 -3.13130 0.00013 -0.00453 0.00344 -0.00119 -3.13249 D68 3.13028 -0.00033 0.00031 -0.00728 -0.00715 3.12313 D69 -0.01180 0.00023 0.00069 0.00268 0.00338 -0.00842 D70 -0.92625 -0.00083 0.03876 -0.03014 0.00801 -0.91824 D71 -0.22374 0.00054 0.04389 -0.03148 0.01269 -0.21105 D72 -2.76032 -0.00012 0.00279 -0.00332 -0.00047 -2.76079 D73 2.75982 -0.00011 0.00331 -0.00246 0.00100 2.76082 D74 -0.01238 0.00033 0.00548 0.00624 0.01216 -0.00022 D75 -3.11505 0.00045 -0.00258 0.01008 0.00760 -3.10745 D76 3.12970 -0.00022 0.00510 -0.00363 0.00170 3.13139 D77 0.02702 -0.00011 -0.00296 0.00020 -0.00286 0.02416 D78 -0.28121 -0.00146 -0.01303 0.00062 -0.01153 -0.29274 D79 0.48171 0.00015 0.01413 -0.01150 0.00250 0.48421 D80 2.76496 0.00059 -0.00160 0.00127 -0.00052 2.76444 D81 -2.74473 -0.00019 -0.00660 0.00208 -0.00494 -2.74967 D82 0.00918 -0.00010 -0.00391 -0.00356 -0.00789 0.00129 D83 -3.09774 -0.00029 -0.00047 -0.00576 -0.00636 -3.10410 D84 3.11203 -0.00020 0.00386 -0.00710 -0.00345 3.10858 D85 0.00511 -0.00039 0.00729 -0.00930 -0.00193 0.00318 D86 0.43366 -0.00122 -0.04834 0.02693 -0.02087 0.41279 D87 1.02047 -0.00107 -0.03526 0.01745 -0.01609 1.00438 D88 -2.75869 0.00047 -0.00741 0.00483 -0.00330 -2.76199 D89 2.76189 0.00067 -0.00581 0.00498 -0.00124 2.76065 D90 1.01220 -0.00056 -0.07476 0.05451 -0.02067 0.99153 D91 -0.88429 -0.00019 0.00964 -0.01811 -0.00754 -0.89183 D92 -2.76905 0.00081 -0.00117 0.00578 0.00479 -2.76426 D93 2.76701 -0.00013 -0.00441 0.00372 -0.00086 2.76614 Item Value Threshold Converged? Maximum Force 0.013208 0.000450 NO RMS Force 0.001972 0.000300 NO Maximum Displacement 0.205360 0.001800 NO RMS Displacement 0.037965 0.001200 NO Predicted change in Energy=-1.386940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056295 -0.417274 -0.070165 2 6 0 -0.067573 -0.124740 1.416426 3 6 0 1.232351 -0.001335 2.109386 4 6 0 2.544301 -0.098009 1.551863 5 6 0 3.484033 0.103894 2.589084 6 6 0 2.761434 0.306696 3.802717 7 6 0 1.376808 0.279836 3.504405 8 1 0 0.559556 0.417277 4.193196 9 1 0 3.198281 0.496012 4.770046 10 1 0 4.557801 0.096943 2.484264 11 1 0 2.763419 -0.295819 0.514427 12 8 0 -1.114504 -0.010786 2.027829 13 1 0 -1.077755 -0.419638 -0.444918 14 1 0 0.532541 0.330576 -0.607385 15 1 0 0.400895 -1.392697 -0.256716 16 6 0 3.436701 3.502176 2.685791 17 6 0 3.027559 3.413377 1.325354 18 6 0 1.607429 3.439209 1.292321 19 6 0 1.134821 3.542595 2.629825 20 6 0 2.262214 3.580708 3.494187 21 1 0 2.235222 3.624128 4.571320 22 1 0 0.100813 3.554887 2.938089 23 1 0 0.989699 3.380665 0.410025 24 1 0 3.680871 3.324223 0.471153 25 1 0 4.453597 3.479028 3.044489 26 26 0 2.273922 1.808473 2.434967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515142 0.000000 3 C 2.565941 1.478251 0.000000 4 C 3.081558 2.615520 1.428772 0.000000 5 C 4.458379 3.747173 2.304616 1.414104 0.000000 6 C 4.843856 3.726097 2.302248 2.297232 1.426948 7 C 3.913732 2.570910 1.430386 2.306129 2.304162 8 H 4.387709 2.897848 2.229385 3.343856 3.350216 9 H 5.903727 4.722065 3.345347 3.337253 2.234279 10 H 5.299001 4.752211 3.347957 2.227456 1.078895 11 H 2.882236 2.976137 2.230423 1.078617 2.232321 12 O 2.384663 1.217729 2.348291 3.690665 4.634081 13 H 1.088038 2.138232 3.469299 4.148478 5.503560 14 H 1.092984 2.159459 2.825021 2.982149 4.356616 15 H 1.093286 2.150950 2.868039 3.088910 4.454672 16 C 5.929452 5.200552 4.179234 3.878596 3.399988 17 C 5.111899 4.701745 3.936716 3.551714 3.571843 18 C 4.415518 3.939894 3.556068 3.668379 4.040738 19 C 4.938549 4.045668 3.583268 4.050017 4.164748 20 C 5.836432 4.845135 3.976094 4.169551 3.794771 21 H 6.567142 5.413892 4.495648 4.802807 4.228573 22 H 4.985212 3.985406 3.822805 4.608243 4.845341 23 H 3.968504 3.797174 3.792708 3.977657 4.659102 24 H 5.315847 5.180707 4.442792 3.764492 3.859391 25 H 6.724684 6.006556 4.833609 4.320711 3.541043 26 Fe 4.081611 3.202708 2.113358 2.118408 2.096118 6 7 8 9 10 6 C 0.000000 7 C 1.416651 0.000000 8 H 2.238966 1.077601 0.000000 9 H 1.078147 2.228529 2.702189 0.000000 10 H 2.238136 3.345573 4.359935 2.689303 0.000000 11 H 3.343034 3.345750 4.347282 4.350448 2.693385 12 O 4.274800 2.910563 2.770294 5.135827 5.691660 13 H 5.771424 4.702266 4.989321 6.805788 6.372320 14 H 4.941410 4.197878 4.801440 6.004190 5.080905 15 H 4.993904 4.230344 4.806548 6.054827 5.197294 16 C 3.451754 3.911107 4.479602 3.665786 3.590696 17 C 3.982414 4.158403 4.826196 4.517308 3.831899 18 C 4.176895 3.863694 4.318007 4.825742 4.614777 19 C 3.806914 3.386598 3.541563 4.256769 4.859064 20 C 3.326194 3.417572 3.659911 3.466898 4.292585 21 H 3.445723 3.613788 3.637956 3.279037 4.710755 22 H 4.286867 3.560173 3.410328 4.723038 5.659336 23 H 4.909041 4.397747 4.824839 5.675283 5.274149 24 H 4.588045 4.876230 5.660967 5.168380 3.903456 25 H 3.674510 4.462397 5.085018 3.667663 3.429755 26 Fe 2.088957 2.070082 2.822383 2.833652 2.854448 11 12 13 14 15 11 H 0.000000 12 O 4.172520 0.000000 13 H 3.961098 2.506589 0.000000 14 H 2.574422 3.126283 1.783892 0.000000 15 H 2.716491 3.070059 1.780076 1.763510 0.000000 16 C 4.426387 5.786820 6.749984 5.416475 6.467941 17 C 3.805982 5.419875 5.888928 4.411831 5.700934 18 C 3.986460 4.455598 5.011877 3.798403 5.215607 19 C 4.675539 4.248339 5.481682 4.599928 5.764363 20 C 4.915041 5.143079 6.532588 5.511626 6.501426 21 H 5.665982 5.559012 7.245033 6.369112 7.200224 22 H 5.271768 3.875512 5.350758 4.811752 5.897069 23 H 4.083322 4.306612 4.409944 3.247640 4.855535 24 H 3.734742 6.044928 6.123741 4.476287 5.791146 25 H 4.848442 6.649524 7.613897 6.214791 7.145353 26 Fe 2.890697 3.867415 4.948935 3.804273 4.582672 16 17 18 19 20 16 C 0.000000 17 C 1.423402 0.000000 18 C 2.300426 1.420749 0.000000 19 C 2.302915 2.302347 1.422309 0.000000 20 C 1.427967 2.305990 2.301516 1.421122 0.000000 21 H 2.239116 3.347911 3.343673 2.233144 1.078346 22 H 3.345830 3.344664 2.234238 1.079050 2.231942 23 H 3.343904 2.234226 1.078640 2.230424 3.342359 24 H 2.235153 1.079085 2.233092 3.345134 3.349195 25 H 1.078554 2.234575 3.342507 3.345185 2.239359 26 Fe 2.069685 2.091632 2.099798 2.083914 2.064678 21 22 23 24 25 21 H 0.000000 22 H 2.688483 0.000000 23 H 4.350514 2.685438 0.000000 24 H 4.357891 4.353825 2.692457 0.000000 25 H 2.696934 4.354745 4.353007 2.691307 0.000000 26 Fe 2.803944 2.832930 2.867299 2.851942 2.813051 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.140159 -0.966905 -1.054038 2 6 0 2.484021 -0.446324 0.208552 3 6 0 1.420044 0.570427 0.069289 4 6 0 0.886958 1.133862 -1.130607 5 6 0 -0.126678 2.054407 -0.777298 6 6 0 -0.215560 2.084330 0.646566 7 6 0 0.708104 1.145564 1.168546 8 1 0 0.880397 0.909172 2.205685 9 1 0 -0.903056 2.684321 1.220814 10 1 0 -0.721947 2.638246 -1.461988 11 1 0 1.215806 0.890370 -2.128598 12 8 0 2.832149 -0.839526 1.307216 13 1 0 3.854524 -1.745449 -0.794460 14 1 0 2.391576 -1.367106 -1.742570 15 1 0 3.660036 -0.154373 -1.568620 16 6 0 -2.682309 -0.136747 -0.300311 17 6 0 -1.969568 -0.975575 -1.202775 18 6 0 -1.143654 -1.841409 -0.436795 19 6 0 -1.341777 -1.540398 0.939106 20 6 0 -2.291193 -0.486669 1.027722 21 1 0 -2.628836 -0.010904 1.934626 22 1 0 -0.834521 -2.006201 1.769809 23 1 0 -0.473382 -2.591521 -0.826063 24 1 0 -2.032435 -0.946588 -2.279637 25 1 0 -3.370026 0.647963 -0.573358 26 26 0 -0.650255 0.161573 -0.044658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1432626 0.6008869 0.5261205 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1248.3737581169 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.02D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008564 0.001752 -0.002007 Ang= -1.03 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999978 -0.005864 0.000394 0.002982 Ang= -0.76 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. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -1803.60775793 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338691 0.000389475 0.000057595 2 6 -0.000288511 0.001293271 0.000262577 3 6 -0.002020885 0.004371489 0.000819619 4 6 -0.000799624 0.002386104 -0.003899037 5 6 0.000456599 -0.002053600 0.002639630 6 6 0.000337174 0.002534425 -0.001153589 7 6 0.000806678 -0.004079527 0.001824904 8 1 -0.000039582 -0.000117142 -0.000125320 9 1 0.000160345 0.000439794 0.000461815 10 1 -0.000095868 0.000130187 -0.000053937 11 1 0.001836284 0.001096044 0.000184004 12 8 -0.000494182 -0.000262681 -0.000110177 13 1 -0.000054169 -0.000029645 0.000127387 14 1 -0.000016761 -0.000444942 -0.000227256 15 1 0.000133120 -0.000177428 -0.000394918 16 6 -0.001076746 0.000159546 0.001097099 17 6 0.000902176 -0.000126689 -0.000407289 18 6 -0.000537059 -0.001070109 -0.000178147 19 6 -0.001294872 -0.000396379 0.000974265 20 6 0.003030238 0.001234628 -0.002370616 21 1 0.000030811 0.000383917 0.000147990 22 1 0.000158766 -0.000196494 -0.000357060 23 1 0.000103122 -0.000605041 -0.000229743 24 1 -0.000115486 -0.000049349 0.000199785 25 1 0.000097451 0.000465747 0.000076723 26 26 -0.001557709 -0.005275601 0.000633694 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275601 RMS 0.001382020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002396637 RMS 0.000534692 Search for a local minimum. Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 6 8 DE= -1.38D-03 DEPred=-1.39D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 6.9503D-01 1.0243D+00 Trust test= 9.96D-01 RLast= 3.41D-01 DXMaxT set to 6.95D-01 ITU= 1 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00238 0.01062 0.01786 0.01787 Eigenvalues --- 0.01817 0.02828 0.03095 0.03182 0.03194 Eigenvalues --- 0.03224 0.03487 0.03522 0.03682 0.03725 Eigenvalues --- 0.03770 0.03828 0.03936 0.04713 0.04892 Eigenvalues --- 0.05108 0.05219 0.05292 0.05998 0.06321 Eigenvalues --- 0.07096 0.07196 0.07857 0.09994 0.10614 Eigenvalues --- 0.11888 0.12169 0.12716 0.13228 0.15961 Eigenvalues --- 0.15971 0.15991 0.15997 0.16084 0.16339 Eigenvalues --- 0.17289 0.17615 0.19379 0.20270 0.23840 Eigenvalues --- 0.25083 0.25109 0.28546 0.29498 0.31527 Eigenvalues --- 0.31748 0.32710 0.34805 0.34817 0.34829 Eigenvalues --- 0.35361 0.35745 0.35973 0.36138 0.36152 Eigenvalues --- 0.36152 0.36152 0.36152 0.36152 0.36153 Eigenvalues --- 0.36167 0.36194 0.37038 0.39584 0.42041 Eigenvalues --- 0.51537 0.82430 RFO step: Lambda=-9.48778855D-04 EMin= 2.34254156D-03 Quartic linear search produced a step of 0.05710. Iteration 1 RMS(Cart)= 0.02451835 RMS(Int)= 0.00073347 Iteration 2 RMS(Cart)= 0.00063780 RMS(Int)= 0.00022286 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00022285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86320 0.00048 -0.00068 -0.00277 -0.00345 2.85976 R2 2.05609 0.00001 -0.00008 -0.00059 -0.00067 2.05543 R3 2.06544 -0.00020 -0.00005 -0.00119 -0.00123 2.06421 R4 2.06601 0.00028 -0.00002 0.00064 0.00062 2.06663 R5 2.79349 0.00040 -0.00091 -0.00383 -0.00474 2.78875 R6 2.30117 0.00034 -0.00082 -0.00370 -0.00452 2.29665 R7 2.69999 0.00127 -0.00069 -0.00002 -0.00131 2.69868 R8 2.70304 0.00097 -0.00051 -0.00133 -0.00178 2.70126 R9 3.99367 -0.00219 -0.00043 -0.02867 -0.02894 3.96472 R10 2.67227 0.00180 -0.00031 0.00306 0.00270 2.67497 R11 2.03829 -0.00000 0.00009 0.00074 0.00083 2.03912 R12 4.00321 -0.00240 0.00022 -0.02784 -0.02736 3.97585 R13 2.69654 -0.00014 -0.00062 -0.00637 -0.00703 2.68951 R14 2.03882 -0.00009 0.00006 0.00017 0.00022 2.03904 R15 2.67708 0.00042 -0.00069 -0.00463 -0.00530 2.67179 R16 2.03740 0.00056 -0.00000 0.00173 0.00172 2.03913 R17 2.03637 -0.00007 -0.00001 -0.00025 -0.00026 2.03611 R18 2.68984 0.00048 0.00003 0.00055 0.00078 2.69062 R19 2.69847 -0.00084 0.00035 -0.00145 -0.00059 2.69788 R20 2.03817 0.00011 -0.00004 -0.00000 -0.00004 2.03813 R21 3.91114 0.00067 -0.00036 0.00552 0.00480 3.91594 R22 2.68483 0.00072 0.00011 0.00324 0.00318 2.68800 R23 2.03917 -0.00023 0.00005 -0.00029 -0.00023 2.03894 R24 3.95261 -0.00046 -0.00039 -0.00641 -0.00681 3.94580 R25 2.68777 0.00071 -0.00000 0.00256 0.00221 2.68999 R26 2.03833 0.00016 -0.00001 0.00042 0.00040 2.03873 R27 3.96804 -0.00147 -0.00020 -0.01724 -0.01714 3.95090 R28 2.68553 0.00073 -0.00004 0.00107 0.00090 2.68643 R29 2.03911 -0.00025 0.00005 -0.00042 -0.00037 2.03874 R30 3.93803 -0.00071 -0.00014 -0.00615 -0.00617 3.93186 R31 2.03778 0.00016 -0.00004 0.00023 0.00020 2.03798 R32 3.90168 0.00061 -0.00029 0.00600 0.00558 3.90726 A1 1.90855 -0.00035 0.00004 -0.00222 -0.00218 1.90637 A2 1.93281 0.00057 -0.00003 0.00330 0.00327 1.93608 A3 1.92068 0.00042 -0.00054 -0.00184 -0.00238 1.91830 A4 1.91555 -0.00006 0.00017 0.00140 0.00158 1.91713 A5 1.90909 -0.00012 0.00014 -0.00019 -0.00006 1.90903 A6 1.87686 -0.00047 0.00023 -0.00044 -0.00021 1.87665 A7 2.05953 -0.00047 0.00017 -0.00055 -0.00045 2.05908 A8 2.11424 -0.00021 0.00024 0.00022 0.00040 2.11464 A9 2.10930 0.00068 -0.00023 0.00011 -0.00018 2.10912 A10 2.23814 0.00010 0.00069 0.00545 0.00626 2.24440 A11 2.16808 0.00007 -0.00079 -0.00442 -0.00510 2.16298 A12 2.18598 -0.00068 0.00048 -0.00807 -0.00761 2.17837 A13 1.87667 -0.00016 0.00010 -0.00077 -0.00097 1.87571 A14 1.19355 0.00124 -0.00088 0.01928 0.01826 1.21181 A15 1.89055 -0.00041 -0.00004 -0.00154 -0.00131 1.88924 A16 2.18250 0.00067 0.00080 0.01320 0.01364 2.19614 A17 2.21013 -0.00025 -0.00076 -0.01160 -0.01241 2.19773 A18 1.21382 0.00070 -0.00036 0.00700 0.00668 1.22050 A19 2.20425 -0.00091 -0.00001 -0.01828 -0.01828 2.18597 A20 1.88347 0.00015 -0.00015 0.00055 -0.00001 1.88346 A21 2.20087 -0.00011 -0.00005 -0.00156 -0.00155 2.19932 A22 2.19881 -0.00003 0.00020 0.00122 0.00148 2.20029 A23 1.88931 0.00027 0.00018 0.00206 0.00193 1.89124 A24 2.19304 -0.00005 -0.00015 -0.00030 -0.00039 2.19266 A25 2.19973 -0.00019 -0.00007 -0.00082 -0.00084 2.19890 A26 1.88368 0.00022 -0.00015 0.00192 0.00144 1.88512 A27 2.17957 -0.00023 -0.00005 -0.00201 -0.00216 2.17741 A28 2.21961 0.00004 0.00018 0.00094 0.00102 2.22063 A29 1.88398 0.00039 -0.00001 0.00110 0.00105 1.88503 A30 2.19880 -0.00022 0.00006 0.00024 0.00031 2.19911 A31 2.19984 -0.00017 -0.00004 -0.00118 -0.00120 2.19865 A32 2.15608 0.00054 0.00025 0.00805 0.00819 2.16428 A33 1.88431 -0.00017 -0.00015 -0.00187 -0.00200 1.88231 A34 2.19902 0.00041 -0.00022 -0.00098 -0.00114 2.19788 A35 2.19971 -0.00024 0.00036 0.00279 0.00306 2.20277 A36 2.18303 0.00002 -0.00021 -0.00270 -0.00289 2.18013 A37 1.88767 -0.00022 0.00023 0.00128 0.00148 1.88914 A38 2.20244 0.00024 0.00004 -0.00044 -0.00031 2.20213 A39 2.19303 -0.00002 -0.00027 -0.00090 -0.00125 2.19177 A40 2.19536 -0.00042 -0.00025 -0.00915 -0.00929 2.18607 A41 1.88631 -0.00011 -0.00013 -0.00241 -0.00212 1.88419 A42 2.19924 0.00001 0.00047 0.00276 0.00332 2.20256 A43 2.19707 0.00009 -0.00036 -0.00053 -0.00141 2.19566 A44 2.16517 -0.00010 -0.00029 -0.00430 -0.00455 2.16062 A45 1.88251 0.00011 0.00006 0.00190 0.00159 1.88410 A46 2.19973 -0.00012 -0.00025 -0.00316 -0.00345 2.19628 A47 2.20032 0.00001 0.00020 0.00138 0.00198 2.20230 A48 2.14975 0.00051 0.00025 0.00723 0.00749 2.15724 A49 2.42331 0.00038 -0.00227 -0.01446 -0.01671 2.40660 A50 2.00954 -0.00059 -0.00274 -0.02577 -0.02860 1.98094 A51 2.04612 -0.00095 -0.00188 -0.02203 -0.02437 2.02175 A52 2.51719 -0.00075 -0.00001 -0.00657 -0.00790 2.50929 A53 2.36783 0.00035 0.00087 0.00854 0.00960 2.37743 A54 2.00799 -0.00023 -0.00107 -0.00957 -0.01036 1.99763 A55 2.10899 -0.00062 -0.00232 -0.02200 -0.02429 2.08470 A56 2.60147 -0.00037 -0.00247 -0.02100 -0.02379 2.57767 A57 2.98064 0.00016 0.00254 0.02154 0.02428 3.00492 A58 1.16879 0.00035 0.00006 0.00206 0.00214 1.17093 A59 1.17536 0.00004 0.00019 0.00095 0.00109 1.17645 A60 1.16805 0.00044 0.00023 0.00414 0.00422 1.17227 A61 1.17622 0.00008 0.00020 0.00041 0.00080 1.17702 A62 1.17098 0.00046 0.00001 0.00171 0.00176 1.17274 A63 3.22148 -0.00091 -0.00170 -0.02109 -0.02328 3.19820 A64 3.17479 -0.00071 0.00237 0.01357 0.01537 3.19015 D1 -3.08306 -0.00011 0.00351 0.00683 0.01035 -3.07271 D2 0.07427 0.00005 -0.00050 0.02291 0.02241 0.09667 D3 -0.97004 -0.00004 0.00373 0.00923 0.01297 -0.95707 D4 2.18728 0.00011 -0.00028 0.02532 0.02503 2.21231 D5 1.10273 -0.00001 0.00365 0.00959 0.01324 1.11597 D6 -2.02313 0.00015 -0.00036 0.02567 0.02530 -1.99783 D7 0.02275 0.00043 -0.00045 0.03303 0.03251 0.05526 D8 3.13479 0.00061 -0.00055 0.04571 0.04511 -3.10328 D9 1.62890 -0.00072 0.00088 0.02717 0.02819 1.65709 D10 -3.13452 0.00026 0.00358 0.01700 0.02050 -3.11402 D11 -0.02248 0.00045 0.00348 0.02967 0.03309 0.01061 D12 -1.52837 -0.00088 0.00491 0.01114 0.01618 -1.51220 D13 3.12816 -0.00025 0.00034 -0.00381 -0.00352 3.12464 D14 -0.01724 0.00011 0.00095 0.01243 0.01357 -0.00367 D15 0.01219 -0.00042 0.00044 -0.01473 -0.01439 -0.00220 D16 -3.13321 -0.00005 0.00105 0.00151 0.00270 -3.13052 D17 3.13044 0.00085 -0.00170 0.02714 0.02555 -3.12720 D18 0.01458 0.00001 -0.00008 -0.00666 -0.00668 0.00791 D19 -0.03549 0.00101 -0.00178 0.03769 0.03600 0.00050 D20 3.13184 0.00017 -0.00015 0.00389 0.00377 3.13561 D21 -1.07988 0.00071 -0.00157 0.02847 0.02692 -1.05296 D22 2.08745 -0.00012 0.00005 -0.00533 -0.00530 2.08214 D23 -0.97340 0.00027 0.00022 0.00715 0.00712 -0.96628 D24 -0.25970 -0.00007 -0.00168 -0.01023 -0.01193 -0.27163 D25 0.51633 0.00009 -0.00267 -0.01681 -0.01931 0.49702 D26 1.22672 -0.00034 -0.00540 -0.04444 -0.04959 1.17713 D27 -3.02302 -0.00060 0.00174 0.00055 0.00207 -3.02095 D28 -2.30933 -0.00094 -0.00016 -0.01683 -0.01698 -2.32631 D29 -1.53329 -0.00078 -0.00115 -0.02341 -0.02436 -1.55765 D30 -0.82291 -0.00121 -0.00388 -0.05104 -0.05463 -0.87754 D31 0.01560 -0.00033 0.00105 -0.01372 -0.01255 0.00305 D32 -3.13502 0.00019 -0.00013 0.01192 0.01181 -3.12321 D33 -3.12210 -0.00071 0.00042 -0.03036 -0.02973 3.13135 D34 0.01046 -0.00018 -0.00076 -0.00471 -0.00537 0.00509 D35 1.05516 -0.00002 0.00068 -0.01199 -0.01130 1.04386 D36 -2.09546 0.00050 -0.00050 0.01366 0.01306 -2.08240 D37 1.04413 0.00049 0.00334 0.03265 0.03612 1.08024 D38 1.79422 0.00029 0.00211 0.01997 0.02189 1.81610 D39 2.57389 0.00060 0.00165 0.01857 0.02004 2.59393 D40 -2.98008 0.00067 -0.00030 0.00480 0.00525 -2.97483 D41 -0.00949 0.00091 0.00248 0.03707 0.03990 0.03042 D42 -1.06907 0.00037 0.00451 0.04275 0.04726 -1.02181 D43 -0.31898 0.00017 0.00328 0.03006 0.03303 -0.28595 D44 0.46069 0.00048 0.00282 0.02866 0.03119 0.49188 D45 1.18991 0.00054 0.00087 0.01489 0.01640 1.20631 D46 -2.12268 0.00079 0.00365 0.04717 0.05105 -2.07163 D47 -0.03781 0.00095 -0.00217 0.03727 0.03507 -0.00274 D48 -3.13138 0.00036 -0.00091 0.01672 0.01577 -3.11562 D49 3.11280 0.00043 -0.00099 0.01168 0.01070 3.12351 D50 0.01922 -0.00016 0.00027 -0.00887 -0.00859 0.01063 D51 0.04530 -0.00120 0.00244 -0.04628 -0.04393 0.00137 D52 -3.12279 -0.00034 0.00076 -0.01154 -0.01074 -3.13352 D53 3.13865 -0.00061 0.00117 -0.02562 -0.02453 3.11412 D54 -0.02944 0.00025 -0.00050 0.00912 0.00866 -0.02078 D55 0.00174 -0.00004 0.00018 -0.00091 -0.00069 0.00105 D56 -3.12234 0.00008 0.00035 0.00284 0.00324 -3.11910 D57 3.10900 0.00003 0.00038 0.00425 0.00463 3.11363 D58 -0.01508 0.00016 0.00054 0.00800 0.00855 -0.00653 D59 -0.00187 -0.00006 -0.00003 0.00078 0.00060 -0.00127 D60 3.10354 0.00006 0.00017 0.00405 0.00421 3.10775 D61 -3.10911 -0.00013 -0.00023 -0.00442 -0.00475 -3.11385 D62 -0.00370 -0.00001 -0.00002 -0.00114 -0.00114 -0.00484 D63 -0.82291 -0.00032 -0.00345 -0.03061 -0.03429 -0.85720 D64 -2.76397 0.00026 -0.00017 -0.00053 -0.00066 -2.76463 D65 2.76364 -0.00011 -0.00016 -0.00318 -0.00316 2.76048 D66 -0.00094 0.00013 -0.00026 0.00069 0.00051 -0.00044 D67 -3.13249 0.00022 0.00031 0.00699 0.00733 -3.12516 D68 3.12313 0.00001 -0.00043 -0.00311 -0.00349 3.11964 D69 -0.00842 0.00010 0.00014 0.00319 0.00333 -0.00509 D70 -0.91824 -0.00080 -0.00274 -0.02942 -0.03227 -0.95051 D71 -0.21105 -0.00008 -0.00290 -0.02377 -0.02686 -0.23791 D72 -2.76079 0.00022 -0.00026 -0.00204 -0.00224 -2.76303 D73 2.76082 0.00007 -0.00022 -0.00170 -0.00179 2.75903 D74 -0.00022 -0.00016 0.00024 -0.00021 -0.00013 -0.00035 D75 -3.10745 0.00003 0.00065 0.00523 0.00586 -3.10159 D76 3.13139 -0.00025 -0.00032 -0.00646 -0.00689 3.12450 D77 0.02416 -0.00006 0.00008 -0.00103 -0.00090 0.02326 D78 -0.29274 -0.00078 0.00042 -0.00573 -0.00573 -0.29847 D79 0.48421 -0.00016 -0.00102 -0.01083 -0.01206 0.47215 D80 2.76444 0.00042 0.00010 0.00105 0.00129 2.76573 D81 -2.74967 -0.00010 0.00026 -0.00123 -0.00062 -2.75029 D82 0.00129 0.00013 -0.00013 -0.00035 -0.00029 0.00100 D83 -3.10410 0.00002 -0.00032 -0.00351 -0.00377 -3.10787 D84 3.10858 -0.00006 -0.00052 -0.00570 -0.00614 3.10244 D85 0.00318 -0.00017 -0.00071 -0.00885 -0.00961 -0.00643 D86 0.41279 -0.00054 0.00280 0.01535 0.01790 0.43070 D87 1.00438 -0.00020 0.00199 0.01171 0.01290 1.01728 D88 -2.76199 0.00017 0.00042 0.00179 0.00254 -2.75946 D89 2.76065 0.00012 0.00041 0.00231 0.00292 2.76358 D90 0.99153 0.00023 0.00499 0.04309 0.04779 1.03932 D91 -0.89183 -0.00046 -0.00123 -0.02181 -0.02343 -0.91526 D92 -2.76426 0.00025 0.00037 0.00505 0.00552 -2.75874 D93 2.76614 -0.00007 0.00031 0.00206 0.00259 2.76873 Item Value Threshold Converged? Maximum Force 0.002397 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.133502 0.001800 NO RMS Displacement 0.024916 0.001200 NO Predicted change in Energy=-5.034208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059898 -0.391758 -0.063588 2 6 0 -0.061623 -0.083459 1.417993 3 6 0 1.240061 0.012869 2.106587 4 6 0 2.551610 -0.087105 1.550478 5 6 0 3.490522 0.091738 2.594599 6 6 0 2.767451 0.299207 3.802780 7 6 0 1.385403 0.252811 3.508234 8 1 0 0.567262 0.379341 4.197842 9 1 0 3.203273 0.488394 4.771614 10 1 0 4.564424 0.087025 2.489791 11 1 0 2.785645 -0.256442 0.510809 12 8 0 -1.102305 0.052046 2.030906 13 1 0 -1.080937 -0.360416 -0.437159 14 1 0 0.557194 0.324667 -0.610506 15 1 0 0.359369 -1.386912 -0.236432 16 6 0 3.425682 3.514275 2.682706 17 6 0 3.024475 3.398254 1.321520 18 6 0 1.602526 3.398705 1.284559 19 6 0 1.122166 3.514132 2.619559 20 6 0 2.247298 3.584886 3.485595 21 1 0 2.219372 3.647458 4.561867 22 1 0 0.088182 3.508149 2.927396 23 1 0 0.988459 3.310019 0.401962 24 1 0 3.684104 3.304792 0.472808 25 1 0 4.441120 3.518446 3.046158 26 26 0 2.287305 1.799283 2.443901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513318 0.000000 3 C 2.561888 1.475745 0.000000 4 C 3.085124 2.616592 1.428079 0.000000 5 C 4.461525 3.746042 2.304116 1.415532 0.000000 6 C 4.839436 3.719853 2.300431 2.295363 1.423228 7 C 3.906695 2.564384 1.429444 2.303994 2.300478 8 H 4.375809 2.887428 2.227175 3.341219 3.346424 9 H 5.899333 4.715224 3.344054 3.336403 2.231422 10 H 5.304085 4.751644 3.347197 2.228014 1.079014 11 H 2.906089 2.993299 2.237826 1.079055 2.227165 12 O 2.381277 1.215337 2.343916 3.687990 4.627460 13 H 1.087685 2.134782 3.463671 4.149795 5.504020 14 H 1.092330 2.159701 2.818886 2.969361 4.351020 15 H 1.093614 2.147870 2.867881 3.112630 4.472724 16 C 5.911724 5.167638 4.167576 3.875033 3.424285 17 C 5.078983 4.653561 3.906571 3.524734 3.573651 18 C 4.353018 3.861691 3.502998 3.622477 4.027005 19 C 4.883905 3.973383 3.540605 4.019347 4.162033 20 C 5.808059 4.802379 3.959229 4.161827 3.813341 21 H 6.550204 5.385780 4.494184 4.808930 4.257830 22 H 4.917030 3.898767 3.770615 4.570583 4.833067 23 H 3.875428 3.694683 3.720248 3.911902 4.628749 24 H 5.288644 5.138491 4.413540 3.734820 3.855281 25 H 6.724535 5.991605 4.839281 4.336739 3.584672 26 Fe 4.074006 3.180357 2.098041 2.103930 2.094315 6 7 8 9 10 6 C 0.000000 7 C 1.413849 0.000000 8 H 2.236812 1.077462 0.000000 9 H 1.079060 2.226270 2.699937 0.000000 10 H 2.235637 3.342287 4.356626 2.687108 0.000000 11 H 3.338586 3.347323 4.349673 4.345533 2.682982 12 O 4.263290 2.900257 2.755029 5.122487 5.685386 13 H 5.763877 4.693080 4.974639 6.797518 6.374742 14 H 4.935887 4.201798 4.808669 5.999647 5.072101 15 H 4.995707 4.214730 4.777620 6.056821 5.223721 16 C 3.467635 3.934638 4.504888 3.683606 3.616627 17 C 3.978292 4.166784 4.839934 4.516902 3.834128 18 C 4.159973 3.858565 4.321522 4.815792 4.603547 19 C 3.800358 3.390465 3.553282 4.256458 4.859119 20 C 3.341684 3.441817 3.688541 3.486545 4.312276 21 H 3.476692 3.650929 3.680024 3.315379 4.740195 22 H 4.271076 3.552095 3.410717 4.714218 5.650869 23 H 4.878050 4.376415 4.814041 5.653391 5.247308 24 H 4.578483 4.879798 5.669996 5.161689 3.898359 25 H 3.706365 4.496142 5.117337 3.700092 3.478418 26 Fe 2.080222 2.082741 2.837445 2.824124 2.849421 11 12 13 14 15 11 H 0.000000 12 O 4.185931 0.000000 13 H 3.982450 2.502384 0.000000 14 H 2.561450 3.131344 1.784057 0.000000 15 H 2.779054 3.057435 1.780019 1.763113 0.000000 16 C 4.398306 5.737119 6.712406 5.408056 6.476517 17 C 3.751147 5.360098 5.837376 4.389435 5.694543 18 C 3.919000 4.367296 4.929125 3.759482 5.173101 19 C 4.629387 4.157021 5.404563 4.574407 5.723528 20 C 4.888249 5.081035 6.483097 5.501229 6.491266 21 H 5.654395 5.510562 7.207312 6.368455 7.199178 22 H 5.223825 3.763722 5.258598 4.782393 5.834807 23 H 3.995168 4.199898 4.296348 3.181730 4.781679 24 H 3.673018 5.993141 6.080083 4.453346 5.793873 25 H 4.839254 6.616360 7.594220 6.217419 7.176254 26 Fe 2.865519 3.835735 4.930503 3.807517 4.588351 16 17 18 19 20 16 C 0.000000 17 C 1.423817 0.000000 18 C 2.300450 1.422429 0.000000 19 C 2.304381 2.305886 1.423479 0.000000 20 C 1.427657 2.306958 2.301077 1.421600 0.000000 21 H 2.236999 3.348155 3.344118 2.234771 1.078451 22 H 3.346463 3.348541 2.236991 1.078853 2.231425 23 H 3.344185 2.235785 1.078852 2.230981 3.342009 24 H 2.234797 1.078962 2.236231 3.349013 3.349590 25 H 1.078531 2.235107 3.342931 3.346261 2.238387 26 Fe 2.072227 2.088029 2.090729 2.080652 2.067632 21 22 23 24 25 21 H 0.000000 22 H 2.689400 0.000000 23 H 4.351302 2.688415 0.000000 24 H 4.356979 4.358557 2.696582 0.000000 25 H 2.692616 4.354570 4.353859 2.690883 0.000000 26 Fe 2.811787 2.826682 2.852865 2.846544 2.820842 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.131758 -0.951643 -1.050263 2 6 0 2.456220 -0.449746 0.207465 3 6 0 1.403489 0.574762 0.066180 4 6 0 0.866525 1.141298 -1.129695 5 6 0 -0.139405 2.069097 -0.767722 6 6 0 -0.228788 2.085977 0.652596 7 6 0 0.715658 1.169393 1.169182 8 1 0 0.899448 0.937017 2.205111 9 1 0 -0.920860 2.677423 1.231906 10 1 0 -0.742281 2.649199 -1.449113 11 1 0 1.167198 0.894112 -2.136102 12 8 0 2.788645 -0.854465 1.304160 13 1 0 3.827582 -1.746232 -0.790425 14 1 0 2.395735 -1.322963 -1.766906 15 1 0 3.676951 -0.134839 -1.531499 16 6 0 -2.679904 -0.177287 -0.293005 17 6 0 -1.944683 -0.983500 -1.207733 18 6 0 -1.089122 -1.831502 -0.451286 19 6 0 -1.292283 -1.552011 0.929621 20 6 0 -2.274547 -0.529244 1.029877 21 1 0 -2.629077 -0.074098 1.941035 22 1 0 -0.766351 -2.005081 1.755481 23 1 0 -0.392106 -2.552017 -0.849971 24 1 0 -2.011001 -0.941179 -2.283823 25 1 0 -3.395835 0.585861 -0.554305 26 26 0 -0.652618 0.172114 -0.043691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1373738 0.6099123 0.5314736 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1251.1935042292 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.01D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 -0.002542 0.000069 -0.003419 Ang= -0.49 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 2 forward-backward iterations SCF Done: E(RB3LYP) = -1803.60831198 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182427 0.000341249 -0.000602423 2 6 0.001674689 -0.000647888 -0.001444955 3 6 -0.001516329 0.001487642 0.001988064 4 6 0.002546190 0.001971451 -0.004490789 5 6 0.001740283 -0.000283932 -0.000581991 6 6 0.001601987 -0.000540424 0.003362131 7 6 -0.000179921 0.000543752 0.000788396 8 1 -0.000114113 0.000445332 -0.000090916 9 1 -0.000147616 -0.000415458 0.000064875 10 1 -0.000146193 0.000021900 -0.000018496 11 1 0.000568564 0.000301739 0.000389356 12 8 -0.003873098 0.000488163 0.001643644 13 1 -0.000222475 -0.000030391 -0.000257373 14 1 0.000164218 -0.000200685 -0.000469116 15 1 0.000104005 -0.000017878 -0.000312823 16 6 -0.001011835 0.000274376 0.000942150 17 6 -0.000102712 -0.000099369 0.000527330 18 6 -0.000441647 -0.000588983 -0.000440302 19 6 0.000331542 -0.000194421 0.000654970 20 6 0.003191321 0.001268809 -0.002289259 21 1 -0.000231165 0.000158007 0.000108947 22 1 -0.000003793 -0.000119413 -0.000620366 23 1 0.000220822 -0.000285865 -0.000167615 24 1 -0.000290989 0.000096888 0.000000918 25 1 0.000136516 0.000291654 0.000047369 26 26 -0.004180679 -0.004266255 0.001268274 ------------------------------------------------------------------- Cartesian Forces: Max 0.004490789 RMS 0.001347433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004199192 RMS 0.000635630 Search for a local minimum. Step number 9 out of a maximum of 156 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 6 8 9 DE= -5.54D-04 DEPred=-5.03D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.1689D+00 6.7075D-01 Trust test= 1.10D+00 RLast= 2.24D-01 DXMaxT set to 6.95D-01 ITU= 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00234 0.00252 0.00810 0.01771 0.01789 Eigenvalues --- 0.01793 0.02826 0.03178 0.03187 0.03192 Eigenvalues --- 0.03286 0.03457 0.03569 0.03673 0.03692 Eigenvalues --- 0.03785 0.03818 0.04122 0.04730 0.04912 Eigenvalues --- 0.05079 0.05200 0.05288 0.05959 0.06281 Eigenvalues --- 0.07086 0.07215 0.07918 0.08760 0.10244 Eigenvalues --- 0.11871 0.12306 0.12709 0.13408 0.15909 Eigenvalues --- 0.15988 0.15999 0.16005 0.16067 0.16342 Eigenvalues --- 0.17423 0.17579 0.19442 0.20170 0.24011 Eigenvalues --- 0.25059 0.25159 0.28564 0.29385 0.31613 Eigenvalues --- 0.31827 0.33482 0.34804 0.34824 0.34871 Eigenvalues --- 0.35170 0.35841 0.36047 0.36149 0.36152 Eigenvalues --- 0.36152 0.36152 0.36152 0.36153 0.36160 Eigenvalues --- 0.36180 0.36198 0.37038 0.39693 0.42118 Eigenvalues --- 0.54834 0.94272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-4.10966404D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.48309 -0.48309 Iteration 1 RMS(Cart)= 0.02917781 RMS(Int)= 0.00078746 Iteration 2 RMS(Cart)= 0.00103638 RMS(Int)= 0.00027363 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00027361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85976 0.00159 -0.00166 0.00278 0.00111 2.86087 R2 2.05543 0.00030 -0.00032 0.00071 0.00038 2.05581 R3 2.06421 0.00020 -0.00060 0.00052 -0.00008 2.06413 R4 2.06663 0.00011 0.00030 0.00025 0.00055 2.06718 R5 2.78875 0.00241 -0.00229 0.00284 0.00055 2.78930 R6 2.29665 0.00420 -0.00218 0.00240 0.00022 2.29687 R7 2.69868 0.00222 -0.00063 0.00518 0.00377 2.70245 R8 2.70126 0.00204 -0.00086 0.00236 0.00160 2.70286 R9 3.96472 -0.00186 -0.01398 -0.01614 -0.02990 3.93482 R10 2.67497 0.00183 0.00130 0.00188 0.00310 2.67806 R11 2.03912 -0.00030 0.00040 -0.00058 -0.00018 2.03894 R12 3.97585 -0.00065 -0.01322 -0.00721 -0.02009 3.95576 R13 2.68951 0.00219 -0.00340 0.00314 -0.00034 2.68917 R14 2.03904 -0.00014 0.00011 -0.00032 -0.00021 2.03883 R15 2.67179 0.00222 -0.00256 0.00237 -0.00015 2.67164 R16 2.03913 -0.00007 0.00083 -0.00054 0.00030 2.03942 R17 2.03611 0.00008 -0.00013 0.00030 0.00018 2.03629 R18 2.69062 0.00024 0.00038 0.00013 0.00075 2.69138 R19 2.69788 -0.00086 -0.00028 -0.00247 -0.00202 2.69587 R20 2.03813 0.00015 -0.00002 0.00028 0.00026 2.03839 R21 3.91594 0.00044 0.00232 0.00444 0.00629 3.92223 R22 2.68800 0.00001 0.00153 -0.00049 0.00088 2.68888 R23 2.03894 -0.00019 -0.00011 -0.00031 -0.00043 2.03852 R24 3.94580 -0.00036 -0.00329 -0.00280 -0.00611 3.93969 R25 2.68999 0.00025 0.00107 0.00015 0.00085 2.69084 R26 2.03873 0.00004 0.00019 -0.00004 0.00015 2.03889 R27 3.95090 -0.00068 -0.00828 -0.00675 -0.01470 3.93621 R28 2.68643 0.00036 0.00044 0.00040 0.00062 2.68706 R29 2.03874 -0.00017 -0.00018 -0.00026 -0.00044 2.03830 R30 3.93186 -0.00068 -0.00298 -0.00419 -0.00702 3.92485 R31 2.03798 0.00012 0.00010 0.00019 0.00029 2.03826 R32 3.90726 0.00034 0.00270 0.00334 0.00588 3.91313 A1 1.90637 0.00011 -0.00105 0.00119 0.00013 1.90650 A2 1.93608 0.00057 0.00158 0.00238 0.00396 1.94004 A3 1.91830 0.00025 -0.00115 -0.00008 -0.00123 1.91707 A4 1.91713 -0.00026 0.00076 -0.00032 0.00044 1.91757 A5 1.90903 -0.00020 -0.00003 -0.00067 -0.00071 1.90833 A6 1.87665 -0.00049 -0.00010 -0.00259 -0.00269 1.87396 A7 2.05908 -0.00064 -0.00022 -0.00246 -0.00269 2.05639 A8 2.11464 -0.00030 0.00019 0.00012 0.00030 2.11494 A9 2.10912 0.00094 -0.00009 0.00249 0.00239 2.11151 A10 2.24440 -0.00004 0.00303 -0.00167 0.00158 2.24598 A11 2.16298 0.00038 -0.00246 0.00256 0.00016 2.16314 A12 2.17837 -0.00095 -0.00367 -0.00472 -0.00844 2.16993 A13 1.87571 -0.00034 -0.00047 -0.00106 -0.00184 1.87387 A14 1.21181 0.00069 0.00882 -0.00680 0.00188 1.21369 A15 1.88924 0.00002 -0.00063 -0.00060 -0.00079 1.88845 A16 2.19614 0.00048 0.00659 0.00483 0.01089 2.20703 A17 2.19773 -0.00051 -0.00599 -0.00425 -0.01026 2.18746 A18 1.22050 0.00146 0.00323 0.00592 0.00924 1.22974 A19 2.18597 -0.00055 -0.00883 -0.00211 -0.01090 2.17506 A20 1.88346 0.00040 -0.00000 0.00138 0.00103 1.88450 A21 2.19932 -0.00023 -0.00075 -0.00128 -0.00193 2.19739 A22 2.20029 -0.00017 0.00072 -0.00000 0.00081 2.20111 A23 1.89124 -0.00062 0.00093 -0.00144 -0.00072 1.89052 A24 2.19266 0.00044 -0.00019 0.00150 0.00138 2.19403 A25 2.19890 0.00018 -0.00040 -0.00040 -0.00074 2.19815 A26 1.88512 0.00054 0.00070 0.00169 0.00230 1.88742 A27 2.17741 -0.00036 -0.00104 -0.00146 -0.00259 2.17482 A28 2.22063 -0.00018 0.00049 -0.00018 0.00023 2.22086 A29 1.88503 0.00020 0.00051 -0.00005 0.00045 1.88548 A30 2.19911 0.00001 0.00015 0.00025 0.00039 2.19949 A31 2.19865 -0.00021 -0.00058 -0.00014 -0.00072 2.19792 A32 2.16428 0.00031 0.00396 0.00358 0.00741 2.17169 A33 1.88231 0.00013 -0.00096 0.00095 -0.00005 1.88227 A34 2.19788 0.00030 -0.00055 0.00044 0.00002 2.19790 A35 2.20277 -0.00043 0.00148 -0.00137 -0.00000 2.20277 A36 2.18013 0.00001 -0.00140 0.00011 -0.00127 2.17887 A37 1.88914 -0.00042 0.00071 -0.00149 -0.00078 1.88836 A38 2.20213 0.00026 -0.00015 -0.00008 -0.00011 2.20202 A39 2.19177 0.00017 -0.00061 0.00155 0.00081 2.19259 A40 2.18607 -0.00018 -0.00449 -0.00305 -0.00740 2.17867 A41 1.88419 0.00021 -0.00102 0.00067 0.00014 1.88433 A42 2.20256 -0.00025 0.00161 -0.00247 -0.00073 2.20183 A43 2.19566 0.00004 -0.00068 0.00175 0.00041 2.19607 A44 2.16062 -0.00016 -0.00220 -0.00194 -0.00410 2.15652 A45 1.88410 -0.00012 0.00077 -0.00007 0.00024 1.88434 A46 2.19628 -0.00003 -0.00167 0.00005 -0.00168 2.19459 A47 2.20230 0.00015 0.00096 0.00004 0.00152 2.20383 A48 2.15724 0.00026 0.00362 0.00227 0.00590 2.16313 A49 2.40660 0.00042 -0.00807 -0.00399 -0.01201 2.39460 A50 1.98094 -0.00037 -0.01382 -0.00992 -0.02382 1.95712 A51 2.02175 -0.00068 -0.01177 -0.00914 -0.02146 2.00029 A52 2.50929 -0.00070 -0.00381 -0.00428 -0.00960 2.49969 A53 2.37743 0.00018 0.00464 0.00356 0.00857 2.38599 A54 1.99763 0.00000 -0.00501 -0.00374 -0.00830 1.98932 A55 2.08470 -0.00023 -0.01173 -0.00980 -0.02144 2.06325 A56 2.57767 0.00001 -0.01149 -0.00861 -0.02051 2.55716 A57 3.00492 -0.00014 0.01173 0.00882 0.02080 3.02572 A58 1.17093 0.00017 0.00103 0.00078 0.00182 1.17276 A59 1.17645 -0.00014 0.00053 -0.00058 -0.00010 1.17635 A60 1.17227 0.00003 0.00204 0.00038 0.00227 1.17453 A61 1.17702 -0.00005 0.00038 -0.00069 -0.00004 1.17698 A62 1.17274 0.00031 0.00085 0.00105 0.00196 1.17470 A63 3.19820 -0.00082 -0.01125 -0.00973 -0.02155 3.17664 A64 3.19015 -0.00065 0.00742 0.00333 0.01007 3.20023 D1 -3.07271 0.00007 0.00500 0.01266 0.01766 -3.05504 D2 0.09667 -0.00012 0.01082 0.00694 0.01776 0.11443 D3 -0.95707 0.00019 0.00627 0.01457 0.02084 -0.93623 D4 2.21231 -0.00001 0.01209 0.00885 0.02094 2.23325 D5 1.11597 0.00010 0.00640 0.01280 0.01920 1.13517 D6 -1.99783 -0.00009 0.01222 0.00707 0.01930 -1.97854 D7 0.05526 0.00015 0.01571 -0.03516 -0.01957 0.03570 D8 -3.10328 -0.00005 0.02179 -0.04893 -0.02719 -3.13047 D9 1.65709 -0.00064 0.01362 -0.03825 -0.02447 1.63262 D10 -3.11402 0.00033 0.00990 -0.02949 -0.01970 -3.13373 D11 0.01061 0.00012 0.01599 -0.04326 -0.02732 -0.01671 D12 -1.51220 -0.00047 0.00781 -0.03258 -0.02460 -1.53680 D13 3.12464 0.00005 -0.00170 -0.00044 -0.00223 3.12241 D14 -0.00367 -0.00001 0.00655 0.00054 0.00727 0.00359 D15 -0.00220 0.00023 -0.00695 0.01150 0.00438 0.00218 D16 -3.13052 0.00016 0.00130 0.01248 0.01388 -3.11664 D17 -3.12720 -0.00033 0.01234 -0.01201 0.00042 -3.12677 D18 0.00791 0.00010 -0.00323 -0.00319 -0.00637 0.00154 D19 0.00050 -0.00050 0.01739 -0.02330 -0.00578 -0.00528 D20 3.13561 -0.00007 0.00182 -0.01449 -0.01258 3.12303 D21 -1.05296 -0.00112 0.01301 -0.02167 -0.00871 -1.06167 D22 2.08214 -0.00068 -0.00256 -0.01285 -0.01551 2.06663 D23 -0.96628 0.00073 0.00344 0.00557 0.00885 -0.95743 D24 -0.27163 0.00017 -0.00576 -0.00260 -0.00846 -0.28009 D25 0.49702 0.00021 -0.00933 -0.00501 -0.01424 0.48278 D26 1.17713 0.00004 -0.02395 -0.01506 -0.03853 1.13860 D27 -3.02095 -0.00019 0.00100 0.00617 0.00706 -3.01390 D28 -2.32631 -0.00075 -0.00820 -0.00200 -0.01025 -2.33655 D29 -1.55765 -0.00071 -0.01177 -0.00441 -0.01603 -1.57368 D30 -0.87754 -0.00089 -0.02639 -0.01446 -0.04032 -0.91786 D31 0.00305 0.00013 -0.00606 0.00459 -0.00133 0.00171 D32 -3.12321 -0.00006 0.00571 -0.00219 0.00357 -3.11964 D33 3.13135 0.00020 -0.01436 0.00370 -0.01050 3.12085 D34 0.00509 0.00001 -0.00259 -0.00308 -0.00560 -0.00051 D35 1.04386 -0.00003 -0.00546 0.00257 -0.00291 1.04095 D36 -2.08240 -0.00022 0.00631 -0.00421 0.00199 -2.08041 D37 1.08024 0.00015 0.01745 0.01128 0.02876 1.10901 D38 1.81610 0.00016 0.01057 0.00550 0.01585 1.83196 D39 2.59393 0.00026 0.00968 0.00434 0.01385 2.60778 D40 -2.97483 0.00024 0.00254 -0.00244 0.00100 -2.97382 D41 0.03042 0.00079 0.01928 0.02085 0.04050 0.07092 D42 -1.02181 -0.00011 0.02283 0.01288 0.03565 -0.98616 D43 -0.28595 -0.00010 0.01596 0.00710 0.02274 -0.26321 D44 0.49188 -0.00001 0.01507 0.00594 0.02073 0.51261 D45 1.20631 -0.00003 0.00792 -0.00084 0.00788 1.21419 D46 -2.07163 0.00052 0.02466 0.02245 0.04738 -2.02425 D47 -0.00274 -0.00044 0.01694 -0.01918 -0.00228 -0.00502 D48 -3.11562 -0.00026 0.00762 -0.00677 0.00081 -3.11481 D49 3.12351 -0.00025 0.00517 -0.01241 -0.00722 3.11629 D50 0.01063 -0.00007 -0.00415 0.00001 -0.00414 0.00649 D51 0.00137 0.00058 -0.02122 0.02631 0.00500 0.00638 D52 -3.13352 0.00014 -0.00519 0.01722 0.01204 -3.12148 D53 3.11412 0.00040 -0.01185 0.01388 0.00196 3.11608 D54 -0.02078 -0.00004 0.00419 0.00479 0.00900 -0.01178 D55 0.00105 0.00003 -0.00033 -0.00018 -0.00044 0.00061 D56 -3.11910 0.00000 0.00156 -0.00069 0.00095 -3.11815 D57 3.11363 0.00005 0.00224 0.00165 0.00389 3.11751 D58 -0.00653 0.00003 0.00413 0.00114 0.00528 -0.00124 D59 -0.00127 -0.00010 0.00029 -0.00015 -0.00005 -0.00132 D60 3.10775 0.00001 0.00203 0.00068 0.00268 3.11042 D61 -3.11385 -0.00013 -0.00229 -0.00199 -0.00440 -3.11825 D62 -0.00484 -0.00002 -0.00055 -0.00116 -0.00168 -0.00651 D63 -0.85720 -0.00001 -0.01657 -0.01273 -0.02951 -0.88671 D64 -2.76463 0.00018 -0.00032 0.00101 0.00072 -2.76391 D65 2.76048 -0.00003 -0.00153 -0.00013 -0.00147 2.75901 D66 -0.00044 0.00006 0.00025 0.00045 0.00077 0.00034 D67 -3.12516 0.00006 0.00354 0.00162 0.00518 -3.11999 D68 3.11964 0.00009 -0.00168 0.00099 -0.00063 3.11901 D69 -0.00509 0.00009 0.00161 0.00216 0.00378 -0.00131 D70 -0.95051 -0.00082 -0.01559 -0.01196 -0.02781 -0.97832 D71 -0.23791 0.00026 -0.01298 -0.00838 -0.02162 -0.25953 D72 -2.76303 0.00024 -0.00108 0.00072 -0.00025 -2.76328 D73 2.75903 0.00009 -0.00087 0.00044 -0.00022 2.75881 D74 -0.00035 -0.00012 -0.00006 -0.00054 -0.00080 -0.00115 D75 -3.10159 -0.00003 0.00283 0.00091 0.00372 -3.09787 D76 3.12450 -0.00012 -0.00333 -0.00172 -0.00519 3.11931 D77 0.02326 -0.00003 -0.00043 -0.00027 -0.00066 0.02260 D78 -0.29847 -0.00078 -0.00277 -0.00515 -0.00843 -0.30690 D79 0.47215 0.00002 -0.00582 -0.00514 -0.01133 0.46082 D80 2.76573 0.00031 0.00062 -0.00011 0.00071 2.76644 D81 -2.75029 -0.00011 -0.00030 -0.00196 -0.00179 -2.75208 D82 0.00100 0.00013 -0.00014 0.00043 0.00053 0.00153 D83 -3.10787 0.00003 -0.00182 -0.00040 -0.00214 -3.11002 D84 3.10244 0.00004 -0.00296 -0.00114 -0.00402 3.09843 D85 -0.00643 -0.00007 -0.00464 -0.00197 -0.00668 -0.01312 D86 0.43070 -0.00062 0.00865 0.00122 0.00959 0.44028 D87 1.01728 -0.00012 0.00623 0.00313 0.00833 1.02561 D88 -2.75946 0.00002 0.00123 -0.00211 -0.00049 -2.75994 D89 2.76358 -0.00006 0.00141 -0.00204 -0.00037 2.76321 D90 1.03932 0.00002 0.02309 0.01368 0.03624 1.07555 D91 -0.91526 -0.00053 -0.01132 -0.01927 -0.03104 -0.94631 D92 -2.75874 0.00002 0.00267 -0.00019 0.00265 -2.75610 D93 2.76873 -0.00005 0.00125 -0.00096 0.00060 2.76933 Item Value Threshold Converged? Maximum Force 0.004199 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.162260 0.001800 NO RMS Displacement 0.030125 0.001200 NO Predicted change in Energy=-2.120487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055821 -0.332556 -0.057536 2 6 0 -0.056101 -0.063135 1.432204 3 6 0 1.248405 0.015502 2.118325 4 6 0 2.560316 -0.090820 1.559127 5 6 0 3.502074 0.073803 2.605245 6 6 0 2.782466 0.280159 3.815469 7 6 0 1.400019 0.250472 3.521014 8 1 0 0.583340 0.390768 4.209839 9 1 0 3.219847 0.460424 4.785475 10 1 0 4.575532 0.064462 2.497399 11 1 0 2.803389 -0.246291 0.519462 12 8 0 -1.096105 0.055339 2.050009 13 1 0 -1.075427 -0.274551 -0.432423 14 1 0 0.575903 0.383741 -0.587574 15 1 0 0.346237 -1.330697 -0.254238 16 6 0 3.406966 3.523297 2.670834 17 6 0 3.013831 3.374413 1.310074 18 6 0 1.591833 3.347281 1.267478 19 6 0 1.104521 3.479509 2.598877 20 6 0 2.225209 3.587117 3.467415 21 1 0 2.193709 3.671626 4.542240 22 1 0 0.069932 3.456727 2.903058 23 1 0 0.983469 3.226138 0.384692 24 1 0 3.678629 3.276508 0.466195 25 1 0 4.420574 3.556841 3.038263 26 26 0 2.295393 1.784325 2.451056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513907 0.000000 3 C 2.560571 1.476036 0.000000 4 C 3.084836 2.619641 1.430076 0.000000 5 C 4.462527 3.749052 2.306407 1.417170 0.000000 6 C 4.840606 3.722266 2.302973 2.297402 1.423047 7 C 3.907098 2.565495 1.430291 2.304728 2.299669 8 H 4.375182 2.886203 2.226559 3.341652 3.345773 9 H 5.900303 4.717031 3.346375 3.338888 2.232159 10 H 5.304220 4.754256 3.349009 2.228354 1.078902 11 H 2.918124 3.007213 2.245634 1.078962 2.222861 12 O 2.382100 1.215453 2.345844 3.692119 4.631617 13 H 1.087888 2.135546 3.462751 4.149537 5.504751 14 H 1.092289 2.163014 2.812427 2.961659 4.341961 15 H 1.093905 2.147715 2.873189 3.118932 4.484258 16 C 5.856833 5.137074 4.155632 3.874861 3.451428 17 C 5.003473 4.610437 3.879727 3.503647 3.579089 18 C 4.244011 3.791274 3.455812 3.583791 4.019241 19 C 4.789025 3.906212 3.500140 3.993453 4.164990 20 C 5.743885 4.761386 3.940892 4.157052 3.836287 21 H 6.500139 5.355596 4.487339 4.815534 4.290466 22 H 4.810364 3.816900 3.721107 4.537979 4.828299 23 H 3.733630 3.605178 3.658396 3.855899 4.605589 24 H 5.219746 5.102411 4.389724 3.712683 3.855389 25 H 6.689506 5.976978 4.842522 4.353600 3.628044 26 Fe 4.037626 3.159223 2.082217 2.093296 2.098986 6 7 8 9 10 6 C 0.000000 7 C 1.413769 0.000000 8 H 2.236943 1.077557 0.000000 9 H 1.079217 2.225919 2.699514 0.000000 10 H 2.235826 3.341596 4.356205 2.688858 0.000000 11 H 3.337852 3.350453 4.353544 4.344163 2.673816 12 O 4.267400 2.903889 2.756431 5.125847 5.689262 13 H 5.765035 4.693948 4.974410 6.798237 6.374333 14 H 4.926097 4.192543 4.797424 5.988821 5.061228 15 H 5.009250 4.226474 4.790370 6.071611 5.234970 16 C 3.495444 3.932178 4.489336 3.726649 3.655019 17 C 3.988100 4.153511 4.818512 4.540065 3.847652 18 C 4.161382 3.834768 4.291330 4.833289 4.603484 19 C 3.812012 3.371104 3.522379 4.286105 4.870396 20 C 3.371594 3.437589 3.669275 3.535930 4.344427 21 H 3.518079 3.657478 3.669852 3.379933 4.781849 22 H 4.275619 3.525773 3.372146 4.737435 5.654418 23 H 4.866767 4.343342 4.778199 5.658398 5.230931 24 H 4.582450 4.866300 5.650060 5.176581 3.904800 25 H 3.744875 4.504317 5.110868 3.752638 3.537408 26 Fe 2.088391 2.073453 2.822489 2.838458 2.856416 11 12 13 14 15 11 H 0.000000 12 O 4.199953 0.000000 13 H 3.994007 2.504341 0.000000 14 H 2.565962 3.140112 1.784464 0.000000 15 H 2.795022 3.051393 1.779978 1.761578 0.000000 16 C 4.382066 5.717500 6.644223 5.337504 6.440914 17 C 3.711987 5.334354 5.750936 4.299846 5.630381 18 C 3.865379 4.321371 4.808493 3.640866 5.074506 19 C 4.592571 4.107184 5.294707 4.474001 5.643877 20 C 4.870291 5.051102 6.404328 5.424460 6.447181 21 H 5.648409 5.487407 7.141907 6.304163 7.172350 22 H 5.183210 3.695508 5.134172 4.678008 5.741454 23 H 3.922759 4.141483 4.142651 3.031606 4.645325 24 H 3.630289 5.973482 6.001548 4.370977 5.731510 25 H 4.839779 6.608397 7.545280 6.164150 7.164413 26 Fe 2.848248 3.827857 4.890383 3.761855 4.563024 16 17 18 19 20 16 C 0.000000 17 C 1.424215 0.000000 18 C 2.301108 1.422895 0.000000 19 C 2.303985 2.305975 1.423931 0.000000 20 C 1.426591 2.306791 2.301827 1.421928 0.000000 21 H 2.235207 3.347810 3.345373 2.236046 1.078603 22 H 3.345766 3.348270 2.236802 1.078619 2.231753 23 H 3.344860 2.236222 1.078932 2.231920 3.342964 24 H 2.234981 1.078737 2.236466 3.348966 3.349063 25 H 1.078671 2.235809 3.343856 3.345930 2.237122 26 Fe 2.075553 2.084795 2.082951 2.076939 2.070742 21 22 23 24 25 21 H 0.000000 22 H 2.691380 0.000000 23 H 4.352970 2.688846 0.000000 24 H 4.356058 4.358150 2.696862 0.000000 25 H 2.689619 4.353893 4.354825 2.691580 0.000000 26 Fe 2.818740 2.820268 2.840745 2.842468 2.828961 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.082384 -0.978067 -1.049872 2 6 0 2.435155 -0.441084 0.208960 3 6 0 1.387068 0.587489 0.059842 4 6 0 0.845888 1.144669 -1.140904 5 6 0 -0.156216 2.080363 -0.782246 6 6 0 -0.240620 2.110669 0.637972 7 6 0 0.700289 1.192921 1.158714 8 1 0 0.879860 0.960654 2.195504 9 1 0 -0.928466 2.709051 1.215481 10 1 0 -0.761682 2.652828 -1.467610 11 1 0 1.127571 0.888221 -2.150383 12 8 0 2.786388 -0.821602 1.308582 13 1 0 3.764555 -1.783550 -0.786547 14 1 0 2.331591 -1.342851 -1.754384 15 1 0 3.639458 -0.180557 -1.550147 16 6 0 -2.674295 -0.225449 -0.277404 17 6 0 -1.918818 -1.006772 -1.197827 18 6 0 -1.031750 -1.828033 -0.447313 19 6 0 -1.237198 -1.556733 0.935354 20 6 0 -2.251165 -0.565568 1.041854 21 1 0 -2.617933 -0.123459 1.954764 22 1 0 -0.690299 -1.991276 1.757238 23 1 0 -0.311216 -2.522099 -0.851289 24 1 0 -1.991954 -0.964468 -2.273250 25 1 0 -3.418443 0.512421 -0.532984 26 26 0 -0.652249 0.179672 -0.042609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1266580 0.6198191 0.5368383 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.5075405426 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.01D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999985 0.003595 -0.001665 -0.003863 Ang= 0.63 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) = -1803.60855214 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004790 0.000112151 -0.000711371 2 6 0.002146021 -0.000878148 -0.001952993 3 6 -0.001192973 0.000534437 0.001815561 4 6 0.003351660 0.001833796 -0.003359970 5 6 0.000524570 0.000132435 -0.000965639 6 6 0.001371966 0.000255141 0.002481461 7 6 -0.001085286 -0.000458774 0.001052411 8 1 -0.000002328 -0.000125966 0.000078915 9 1 -0.000116477 -0.000140416 -0.000135077 10 1 -0.000056585 0.000005115 0.000060717 11 1 -0.000430818 -0.000285633 0.000215577 12 8 -0.003369293 0.000648512 0.001574657 13 1 -0.000131730 -0.000101511 -0.000230168 14 1 0.000080276 -0.000042587 -0.000221856 15 1 -0.000075413 0.000003850 -0.000179204 16 6 -0.000589545 0.000299152 0.000342523 17 6 -0.000085096 0.000227397 0.000696803 18 6 -0.000060390 -0.000095247 -0.000401201 19 6 0.000463119 -0.000082252 0.000753263 20 6 0.002753399 0.001275733 -0.002198597 21 1 -0.000407255 -0.000010436 0.000011546 22 1 -0.000160229 -0.000014189 -0.000530128 23 1 0.000224627 0.000001786 -0.000088358 24 1 -0.000184205 0.000144205 -0.000124487 25 1 0.000068767 0.000089017 -0.000044484 26 26 -0.003031992 -0.003327568 0.002060100 ------------------------------------------------------------------- Cartesian Forces: Max 0.003369293 RMS 0.001179300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003746707 RMS 0.000449477 Search for a local minimum. Step number 10 out of a maximum of 156 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 DE= -2.40D-04 DEPred=-2.12D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.1689D+00 5.1145D-01 Trust test= 1.13D+00 RLast= 1.70D-01 DXMaxT set to 6.95D-01 ITU= 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00232 0.00258 0.00839 0.01757 0.01790 Eigenvalues --- 0.01794 0.02779 0.03131 0.03179 0.03188 Eigenvalues --- 0.03315 0.03349 0.03566 0.03667 0.03737 Eigenvalues --- 0.03783 0.03824 0.04074 0.04733 0.04922 Eigenvalues --- 0.05047 0.05188 0.05300 0.05924 0.06253 Eigenvalues --- 0.07055 0.07207 0.08086 0.08154 0.10857 Eigenvalues --- 0.11888 0.12366 0.12766 0.13833 0.15894 Eigenvalues --- 0.15985 0.15998 0.16005 0.16053 0.16339 Eigenvalues --- 0.17456 0.17592 0.19380 0.20126 0.24030 Eigenvalues --- 0.25020 0.25185 0.28533 0.29418 0.31685 Eigenvalues --- 0.31878 0.33309 0.34808 0.34820 0.34872 Eigenvalues --- 0.35127 0.35944 0.36117 0.36150 0.36152 Eigenvalues --- 0.36152 0.36152 0.36153 0.36154 0.36171 Eigenvalues --- 0.36190 0.36213 0.37183 0.39702 0.42185 Eigenvalues --- 0.52558 0.90443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-1.42458829D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.98741 0.30431 -0.29172 Iteration 1 RMS(Cart)= 0.00911078 RMS(Int)= 0.00024720 Iteration 2 RMS(Cart)= 0.00018682 RMS(Int)= 0.00019654 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00019654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86087 0.00133 -0.00102 0.00362 0.00261 2.86348 R2 2.05581 0.00020 -0.00020 0.00057 0.00037 2.05618 R3 2.06413 0.00013 -0.00036 0.00039 0.00003 2.06416 R4 2.06718 0.00000 0.00017 0.00001 0.00018 2.06736 R5 2.78930 0.00201 -0.00139 0.00437 0.00298 2.79228 R6 2.29687 0.00375 -0.00132 0.00364 0.00231 2.29919 R7 2.70245 0.00136 -0.00043 0.00476 0.00377 2.70622 R8 2.70286 0.00172 -0.00054 0.00232 0.00188 2.70474 R9 3.93482 0.00017 -0.00807 -0.00127 -0.00917 3.92565 R10 2.67806 0.00072 0.00075 -0.00010 0.00058 2.67864 R11 2.03894 -0.00026 0.00024 -0.00071 -0.00047 2.03847 R12 3.95576 -0.00031 -0.00773 -0.00452 -0.01200 3.94376 R13 2.68917 0.00159 -0.00205 0.00353 0.00141 2.69058 R14 2.03883 -0.00006 0.00007 -0.00017 -0.00010 2.03873 R15 2.67164 0.00165 -0.00154 0.00314 0.00162 2.67326 R16 2.03942 -0.00019 0.00050 -0.00075 -0.00025 2.03918 R17 2.03629 0.00004 -0.00008 0.00020 0.00012 2.03641 R18 2.69138 -0.00016 0.00022 -0.00070 -0.00031 2.69107 R19 2.69587 -0.00050 -0.00015 -0.00202 -0.00163 2.69424 R20 2.03839 0.00005 -0.00002 0.00014 0.00012 2.03851 R21 3.92223 0.00033 0.00132 0.00405 0.00503 3.92726 R22 2.68888 -0.00020 0.00092 -0.00091 -0.00010 2.68878 R23 2.03852 -0.00003 -0.00006 -0.00002 -0.00008 2.03843 R24 3.93969 0.00014 -0.00191 0.00162 -0.00031 3.93939 R25 2.69084 0.00016 0.00063 0.00017 0.00056 2.69140 R26 2.03889 -0.00005 0.00012 -0.00022 -0.00011 2.03878 R27 3.93621 -0.00002 -0.00481 -0.00009 -0.00468 3.93153 R28 2.68706 0.00003 0.00026 0.00009 0.00019 2.68725 R29 2.03830 0.00000 -0.00010 0.00007 -0.00003 2.03826 R30 3.92485 -0.00027 -0.00171 -0.00207 -0.00368 3.92117 R31 2.03826 0.00002 0.00005 0.00002 0.00007 2.03833 R32 3.91313 0.00010 0.00155 0.00244 0.00388 3.91701 A1 1.90650 0.00019 -0.00064 0.00106 0.00042 1.90692 A2 1.94004 0.00022 0.00090 0.00079 0.00169 1.94173 A3 1.91707 0.00016 -0.00068 0.00108 0.00040 1.91748 A4 1.91757 -0.00015 0.00045 -0.00041 0.00004 1.91761 A5 1.90833 -0.00024 -0.00001 -0.00145 -0.00146 1.90687 A6 1.87396 -0.00020 -0.00003 -0.00115 -0.00118 1.87279 A7 2.05639 0.00002 -0.00010 0.00002 -0.00008 2.05631 A8 2.11494 -0.00038 0.00011 -0.00113 -0.00102 2.11392 A9 2.11151 0.00037 -0.00008 0.00123 0.00114 2.11265 A10 2.24598 -0.00016 0.00181 -0.00454 -0.00258 2.24340 A11 2.16314 0.00021 -0.00149 0.00444 0.00301 2.16615 A12 2.16993 -0.00017 -0.00211 -0.00175 -0.00393 2.16600 A13 1.87387 -0.00005 -0.00026 0.00002 -0.00046 1.87340 A14 1.21369 0.00058 0.00530 0.00022 0.00544 1.21913 A15 1.88845 -0.00004 -0.00037 -0.00054 -0.00058 1.88787 A16 2.20703 0.00003 0.00384 -0.00132 0.00214 2.20916 A17 2.18746 0.00001 -0.00349 0.00191 -0.00163 2.18583 A18 1.22974 0.00032 0.00183 -0.00105 0.00089 1.23063 A19 2.17506 -0.00023 -0.00520 0.00197 -0.00323 2.17183 A20 1.88450 0.00052 -0.00002 0.00130 0.00106 1.88555 A21 2.19739 -0.00020 -0.00043 -0.00039 -0.00077 2.19662 A22 2.20111 -0.00031 0.00042 -0.00079 -0.00031 2.20079 A23 1.89052 -0.00049 0.00057 -0.00084 -0.00038 1.89014 A24 2.19403 0.00029 -0.00013 0.00082 0.00073 2.19476 A25 2.19815 0.00020 -0.00023 -0.00013 -0.00032 2.19783 A26 1.88742 0.00008 0.00039 0.00000 0.00038 1.88780 A27 2.17482 0.00001 -0.00060 0.00031 -0.00039 2.17443 A28 2.22086 -0.00008 0.00029 -0.00026 -0.00008 2.22078 A29 1.88548 0.00008 0.00030 -0.00019 0.00011 1.88560 A30 2.19949 -0.00003 0.00008 -0.00033 -0.00025 2.19925 A31 2.19792 -0.00005 -0.00034 0.00053 0.00018 2.19810 A32 2.17169 0.00009 0.00230 0.00088 0.00308 2.17477 A33 1.88227 0.00014 -0.00058 0.00093 0.00032 1.88259 A34 2.19790 0.00015 -0.00033 0.00085 0.00062 2.19852 A35 2.20277 -0.00029 0.00089 -0.00174 -0.00092 2.20185 A36 2.17887 0.00005 -0.00083 0.00130 0.00049 2.17936 A37 1.88836 -0.00023 0.00044 -0.00100 -0.00056 1.88780 A38 2.20202 0.00014 -0.00009 -0.00059 -0.00060 2.20143 A39 2.19259 0.00009 -0.00038 0.00161 0.00114 2.19373 A40 2.17867 -0.00003 -0.00262 0.00026 -0.00225 2.17642 A41 1.88433 0.00002 -0.00062 0.00005 -0.00021 1.88412 A42 2.20183 -0.00013 0.00098 -0.00291 -0.00184 2.20000 A43 2.19607 0.00011 -0.00042 0.00296 0.00207 2.19814 A44 2.15652 -0.00011 -0.00128 -0.00014 -0.00139 2.15513 A45 1.88434 -0.00002 0.00046 0.00020 0.00034 1.88467 A46 2.19459 0.00000 -0.00099 0.00144 0.00040 2.19500 A47 2.20383 0.00002 0.00056 -0.00167 -0.00073 2.20309 A48 2.16313 -0.00001 0.00211 -0.00017 0.00195 2.16508 A49 2.39460 0.00038 -0.00472 0.00296 -0.00172 2.39288 A50 1.95712 0.00002 -0.00804 0.00169 -0.00641 1.95070 A51 2.00029 -0.00025 -0.00684 -0.00002 -0.00724 1.99305 A52 2.49969 -0.00035 -0.00218 -0.00087 -0.00413 2.49556 A53 2.38599 0.00013 0.00269 -0.00007 0.00289 2.38888 A54 1.98932 0.00010 -0.00292 0.00018 -0.00241 1.98692 A55 2.06325 -0.00008 -0.00682 -0.00029 -0.00703 2.05622 A56 2.55716 -0.00001 -0.00668 0.00032 -0.00664 2.55052 A57 3.02572 -0.00000 0.00682 -0.00019 0.00680 3.03252 A58 1.17276 -0.00007 0.00060 -0.00061 0.00000 1.17276 A59 1.17635 -0.00014 0.00032 -0.00072 -0.00042 1.17593 A60 1.17453 -0.00010 0.00120 -0.00059 0.00052 1.17505 A61 1.17698 -0.00016 0.00023 -0.00145 -0.00102 1.17596 A62 1.17470 0.00005 0.00049 -0.00030 0.00023 1.17493 A63 3.17664 -0.00039 -0.00652 -0.00073 -0.00767 3.16898 A64 3.20023 -0.00038 0.00436 -0.00259 0.00128 3.20151 D1 -3.05504 0.00006 0.00280 0.00731 0.01011 -3.04494 D2 0.11443 -0.00013 0.00631 0.00222 0.00854 0.12297 D3 -0.93623 0.00014 0.00352 0.00801 0.01153 -0.92469 D4 2.23325 -0.00006 0.00704 0.00292 0.00996 2.24321 D5 1.13517 0.00014 0.00362 0.00777 0.01139 1.14656 D6 -1.97854 -0.00006 0.00714 0.00268 0.00982 -1.96872 D7 0.03570 0.00020 0.00973 0.00670 0.01634 0.05204 D8 -3.13047 0.00024 0.01350 0.00113 0.01460 -3.11588 D9 1.63262 -0.00059 0.00853 -0.00094 0.00772 1.64034 D10 -3.13373 0.00038 0.00623 0.01174 0.01788 -3.11585 D11 -0.01671 0.00043 0.01000 0.00617 0.01613 -0.00058 D12 -1.53680 -0.00040 0.00503 0.00410 0.00925 -1.52755 D13 3.12241 -0.00007 -0.00100 -0.00468 -0.00573 3.11668 D14 0.00359 -0.00018 0.00387 -0.00650 -0.00250 0.00109 D15 0.00218 -0.00012 -0.00425 0.00010 -0.00426 -0.00208 D16 -3.11664 -0.00023 0.00061 -0.00172 -0.00103 -3.11767 D17 -3.12677 0.00001 0.00745 -0.00160 0.00592 -3.12085 D18 0.00154 0.00004 -0.00187 0.00213 0.00030 0.00183 D19 -0.00528 0.00005 0.01057 -0.00623 0.00445 -0.00083 D20 3.12303 0.00008 0.00126 -0.00250 -0.00117 3.12186 D21 -1.06167 0.00013 0.00796 -0.00385 0.00409 -1.05759 D22 2.06663 0.00015 -0.00135 -0.00012 -0.00153 2.06510 D23 -0.95743 0.00061 0.00197 0.00511 0.00696 -0.95047 D24 -0.28009 0.00027 -0.00337 0.00449 0.00103 -0.27906 D25 0.48278 0.00033 -0.00545 0.00516 -0.00024 0.48254 D26 1.13860 0.00031 -0.01398 0.00598 -0.00764 1.13096 D27 -3.01390 0.00001 0.00052 -0.00050 -0.00003 -3.01393 D28 -2.33655 -0.00033 -0.00482 -0.00113 -0.00596 -2.34252 D29 -1.57368 -0.00027 -0.00690 -0.00046 -0.00723 -1.58091 D30 -0.91786 -0.00029 -0.01543 0.00036 -0.01463 -0.93249 D31 0.00171 0.00014 -0.00365 0.00602 0.00247 0.00419 D32 -3.11964 -0.00006 0.00340 -0.00002 0.00340 -3.11624 D33 3.12085 0.00025 -0.00854 0.00776 -0.00064 3.12021 D34 -0.00051 0.00005 -0.00150 0.00172 0.00029 -0.00022 D35 1.04095 0.00033 -0.00326 0.00601 0.00275 1.04370 D36 -2.08041 0.00014 0.00379 -0.00003 0.00368 -2.07673 D37 1.10901 0.00005 0.01017 -0.00260 0.00759 1.11660 D38 1.83196 -0.00004 0.00618 -0.00346 0.00256 1.83452 D39 2.60778 -0.00008 0.00567 -0.00387 0.00168 2.60945 D40 -2.97382 -0.00006 0.00152 -0.00418 -0.00202 -2.97584 D41 0.07092 0.00051 0.01113 0.00827 0.01966 0.09058 D42 -0.98616 -0.00016 0.01334 -0.00427 0.00901 -0.97716 D43 -0.26321 -0.00024 0.00935 -0.00514 0.00398 -0.25923 D44 0.51261 -0.00029 0.00884 -0.00555 0.00309 0.51570 D45 1.21419 -0.00027 0.00468 -0.00585 -0.00060 1.21359 D46 -2.02425 0.00030 0.01430 0.00659 0.02108 -2.00317 D47 -0.00502 -0.00011 0.01026 -0.00992 0.00030 -0.00471 D48 -3.11481 -0.00014 0.00459 -0.00491 -0.00037 -3.11518 D49 3.11629 0.00009 0.00321 -0.00386 -0.00064 3.11565 D50 0.00649 0.00006 -0.00245 0.00115 -0.00131 0.00518 D51 0.00638 0.00003 -0.01288 0.00999 -0.00296 0.00341 D52 -3.12148 0.00000 -0.00328 0.00612 0.00286 -3.11862 D53 3.11608 0.00007 -0.00718 0.00498 -0.00226 3.11381 D54 -0.01178 0.00004 0.00241 0.00112 0.00355 -0.00823 D55 0.00061 0.00000 -0.00020 -0.00020 -0.00034 0.00026 D56 -3.11815 -0.00007 0.00093 -0.00218 -0.00119 -3.11934 D57 3.11751 0.00004 0.00130 0.00042 0.00173 3.11924 D58 -0.00124 -0.00003 0.00243 -0.00156 0.00088 -0.00036 D59 -0.00132 -0.00002 0.00018 0.00089 0.00093 -0.00039 D60 3.11042 0.00002 0.00119 -0.00002 0.00115 3.11157 D61 -3.11825 -0.00006 -0.00133 0.00029 -0.00113 -3.11938 D62 -0.00651 -0.00002 -0.00031 -0.00062 -0.00091 -0.00742 D63 -0.88671 -0.00006 -0.00963 0.00010 -0.00968 -0.89639 D64 -2.76391 0.00014 -0.00020 0.00112 0.00094 -2.76297 D65 2.75901 0.00003 -0.00090 0.00063 -0.00015 2.75886 D66 0.00034 0.00001 0.00014 -0.00056 -0.00037 -0.00004 D67 -3.11999 -0.00005 0.00207 -0.00149 0.00060 -3.11939 D68 3.11901 0.00009 -0.00101 0.00146 0.00050 3.11951 D69 -0.00131 0.00003 0.00092 0.00054 0.00147 0.00016 D70 -0.97832 -0.00039 -0.00906 0.00023 -0.00902 -0.98735 D71 -0.25953 0.00012 -0.00756 0.00166 -0.00609 -0.26562 D72 -2.76328 0.00016 -0.00065 0.00143 0.00086 -2.76242 D73 2.75881 0.00009 -0.00052 0.00109 0.00073 2.75954 D74 -0.00115 -0.00002 -0.00003 0.00112 0.00095 -0.00020 D75 -3.09787 -0.00007 0.00166 -0.00135 0.00031 -3.09756 D76 3.11931 0.00004 -0.00195 0.00200 -0.00004 3.11927 D77 0.02260 -0.00001 -0.00025 -0.00046 -0.00068 0.02192 D78 -0.30690 -0.00045 -0.00157 -0.00337 -0.00530 -0.31220 D79 0.46082 -0.00002 -0.00337 -0.00072 -0.00436 0.45647 D80 2.76644 0.00011 0.00037 -0.00099 -0.00048 2.76596 D81 -2.75208 -0.00008 -0.00016 -0.00210 -0.00192 -2.75399 D82 0.00153 0.00003 -0.00009 -0.00124 -0.00116 0.00037 D83 -3.11002 -0.00002 -0.00107 -0.00039 -0.00141 -3.11142 D84 3.09843 0.00006 -0.00174 0.00103 -0.00065 3.09778 D85 -0.01312 0.00002 -0.00272 0.00187 -0.00089 -0.01401 D86 0.44028 -0.00049 0.00510 -0.00597 -0.00107 0.43921 D87 1.02561 -0.00010 0.00366 -0.00224 0.00068 1.02629 D88 -2.75994 -0.00010 0.00075 -0.00338 -0.00236 -2.76230 D89 2.76321 -0.00005 0.00086 -0.00282 -0.00178 2.76143 D90 1.07555 -0.00016 0.01348 -0.00473 0.00836 1.08391 D91 -0.94631 -0.00054 -0.00644 -0.01359 -0.02034 -0.96665 D92 -2.75610 -0.00002 0.00158 -0.00217 -0.00047 -2.75656 D93 2.76933 0.00003 0.00075 -0.00205 -0.00108 2.76825 Item Value Threshold Converged? Maximum Force 0.003747 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.053461 0.001800 NO RMS Displacement 0.009274 0.001200 NO Predicted change in Energy=-6.787033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056222 -0.328415 -0.056925 2 6 0 -0.056611 -0.050316 1.432623 3 6 0 1.248770 0.019184 2.121454 4 6 0 2.561352 -0.086002 1.558525 5 6 0 3.504838 0.074485 2.604142 6 6 0 2.787903 0.273754 3.818011 7 6 0 1.403965 0.243440 3.526516 8 1 0 0.588762 0.381431 4.217651 9 1 0 3.226939 0.449177 4.788012 10 1 0 4.577981 0.067866 2.493535 11 1 0 2.804550 -0.235048 0.518207 12 8 0 -1.098199 0.083629 2.046999 13 1 0 -1.073109 -0.252297 -0.436491 14 1 0 0.592337 0.370383 -0.590012 15 1 0 0.325293 -1.335994 -0.246851 16 6 0 3.402955 3.527753 2.670997 17 6 0 3.012748 3.371284 1.310414 18 6 0 1.591065 3.335697 1.265398 19 6 0 1.101252 3.469856 2.596004 20 6 0 2.220465 3.588286 3.465201 21 1 0 2.186555 3.677937 4.539574 22 1 0 0.065928 3.441637 2.897151 23 1 0 0.985583 3.207015 0.381766 24 1 0 3.678801 3.274619 0.467438 25 1 0 4.415959 3.570079 3.039370 26 26 0 2.298279 1.780966 2.453269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515286 0.000000 3 C 2.563038 1.477612 0.000000 4 C 3.085472 2.621232 1.432071 0.000000 5 C 4.463715 3.751260 2.307789 1.417475 0.000000 6 C 4.844252 3.726440 2.304787 2.299136 1.423791 7 C 3.911549 2.569818 1.431285 2.306744 2.300649 8 H 4.380854 2.891244 2.227302 3.343734 3.346808 9 H 5.903999 4.721210 3.347922 3.340510 2.233139 10 H 5.304500 4.755937 3.350293 2.228163 1.078848 11 H 2.919504 3.009405 2.248441 1.078713 2.222013 12 O 2.383693 1.216678 2.349034 3.695903 4.636641 13 H 1.088083 2.137206 3.465242 4.149343 5.505436 14 H 1.092304 2.165449 2.811813 2.949834 4.332763 15 H 1.094002 2.149291 2.880657 3.133979 4.497457 16 C 5.854698 5.128815 4.153621 3.873644 3.455417 17 C 4.997596 4.598178 3.873755 3.495446 3.575579 18 C 4.229398 3.769334 3.442275 3.568670 4.011267 19 C 4.775421 3.884033 3.486273 3.981505 4.160028 20 C 5.738399 4.749302 3.935523 4.153554 3.838988 21 H 6.496823 5.346476 4.484777 4.816053 4.297514 22 H 4.791115 3.788614 3.703243 4.523638 4.821790 23 H 3.711748 3.577802 3.641160 3.835593 4.593293 24 H 5.216053 5.093140 4.386192 3.705798 3.851833 25 H 6.692212 5.974343 4.845876 4.358830 3.638508 26 Fe 4.036612 3.152906 2.077365 2.086946 2.095381 6 7 8 9 10 6 C 0.000000 7 C 1.414627 0.000000 8 H 2.237750 1.077620 0.000000 9 H 1.079087 2.226417 2.699977 0.000000 10 H 2.236293 3.342492 4.357151 2.689858 0.000000 11 H 3.338842 3.352688 4.356105 4.344861 2.671842 12 O 4.274859 2.911244 2.765186 5.133576 5.693739 13 H 5.769309 4.699689 4.982415 6.802786 6.373568 14 H 4.925496 4.197697 4.807677 5.989196 5.048280 15 H 5.017852 4.230419 4.790693 6.079163 5.250323 16 C 3.504631 3.938856 4.495683 3.740369 3.658278 17 C 3.991652 4.157247 4.823583 4.547336 3.842174 18 C 4.162180 3.835325 4.295125 4.839100 4.594421 19 C 3.814860 3.371536 3.525728 4.295107 4.865355 20 C 3.381210 3.443607 3.675943 3.552016 4.346881 21 H 3.531393 3.665311 3.677436 3.401325 4.789343 22 H 4.276986 3.523480 3.373713 4.745752 5.648350 23 H 4.864170 4.341345 4.780733 5.660773 5.217197 24 H 4.585327 4.870409 5.655349 5.182148 3.898315 25 H 3.758006 4.513973 5.118912 3.769820 3.548195 26 Fe 2.091396 2.077413 2.827400 2.843782 2.851907 11 12 13 14 15 11 H 0.000000 12 O 4.203595 0.000000 13 H 3.993492 2.506231 0.000000 14 H 2.547269 3.145467 1.784659 0.000000 15 H 2.818530 3.050148 1.779295 1.760907 0.000000 16 C 4.376216 5.701908 6.631772 5.338796 6.453051 17 C 3.698184 5.315178 5.733780 4.298304 5.639677 18 C 3.844614 4.291735 4.782044 3.637731 5.070875 19 C 4.576546 4.074988 5.270511 4.473972 5.637387 20 C 4.862491 5.030651 6.389124 5.426828 6.451321 21 H 5.644888 5.470064 7.129752 6.308256 7.177302 22 H 5.165020 3.654336 5.104480 4.676538 5.725188 23 H 3.895517 4.107394 4.107869 3.024149 4.633581 24 H 3.617272 5.957949 5.986390 4.367957 5.745779 25 H 4.840651 6.598945 7.538039 6.166892 7.183478 26 Fe 2.839910 3.818648 4.883761 3.763182 4.571516 16 17 18 19 20 16 C 0.000000 17 C 1.424054 0.000000 18 C 2.301204 1.422841 0.000000 19 C 2.303651 2.305705 1.424228 0.000000 20 C 1.425730 2.306059 2.301973 1.422029 0.000000 21 H 2.234673 3.347253 3.345439 2.235765 1.078640 22 H 3.345790 3.347601 2.236042 1.078602 2.232984 23 H 3.344718 2.235793 1.078876 2.232782 3.343334 24 H 2.235137 1.078693 2.235870 3.348532 3.348390 25 H 1.078735 2.235578 3.343941 3.345729 2.236483 26 Fe 2.078215 2.084633 2.080475 2.074993 2.072792 21 22 23 24 25 21 H 0.000000 22 H 2.692666 0.000000 23 H 4.353329 2.688490 0.000000 24 H 4.355657 4.357092 2.695428 0.000000 25 H 2.689328 4.354250 4.354556 2.691753 0.000000 26 Fe 2.821994 2.817490 2.836884 2.842598 2.833551 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.084235 -0.966188 -1.050816 2 6 0 2.428634 -0.439909 0.209862 3 6 0 1.381660 0.592413 0.063259 4 6 0 0.837923 1.147173 -1.139828 5 6 0 -0.165863 2.081599 -0.781363 6 6 0 -0.247722 2.117193 0.639627 7 6 0 0.697518 1.203481 1.161950 8 1 0 0.878279 0.973733 2.199160 9 1 0 -0.935410 2.715921 1.216721 10 1 0 -0.774761 2.649366 -1.467511 11 1 0 1.115940 0.889054 -2.149632 12 8 0 2.772139 -0.833617 1.308636 13 1 0 3.756184 -1.781982 -0.792186 14 1 0 2.338573 -1.313080 -1.769691 15 1 0 3.655240 -0.167827 -1.533944 16 6 0 -2.673360 -0.241290 -0.274854 17 6 0 -1.910962 -1.011132 -1.198987 18 6 0 -1.013623 -1.825290 -0.453061 19 6 0 -1.219724 -1.560232 0.931025 20 6 0 -2.245088 -0.581197 1.041866 21 1 0 -2.615797 -0.147147 1.957093 22 1 0 -0.665560 -1.992112 1.749416 23 1 0 -0.286170 -2.509420 -0.861414 24 1 0 -1.986336 -0.967027 -2.274140 25 1 0 -3.427001 0.488166 -0.527019 26 26 0 -0.652003 0.181983 -0.042616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1233404 0.6223911 0.5381339 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.9107338992 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.02D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001028 0.000153 -0.001591 Ang= -0.22 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) = -1803.60862486 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006518 0.000139014 -0.000285738 2 6 0.001188157 -0.000632257 -0.001157259 3 6 -0.000875329 -0.000350593 0.001189944 4 6 0.002766737 0.001663674 -0.002582295 5 6 0.000431561 -0.000162949 -0.000706822 6 6 0.000649975 0.000142177 0.001328135 7 6 -0.000416166 0.000202650 0.000049061 8 1 0.000034039 -0.000043665 0.000069504 9 1 -0.000068417 -0.000054461 -0.000102268 10 1 -0.000006031 -0.000098659 0.000110991 11 1 -0.000595635 -0.000417619 0.000055626 12 8 -0.001485403 0.000311998 0.000706536 13 1 -0.000050349 -0.000032893 -0.000083940 14 1 0.000022528 0.000019914 -0.000102739 15 1 -0.000045595 0.000013775 0.000008888 16 6 -0.000249194 0.000228809 0.000132716 17 6 -0.000060844 0.000184825 0.000462155 18 6 -0.000020858 0.000048076 -0.000284383 19 6 0.000342302 0.000195713 0.000393147 20 6 0.002152317 0.001162619 -0.001967282 21 1 -0.000359717 -0.000095201 0.000004424 22 1 -0.000111991 0.000019503 -0.000338954 23 1 0.000132696 0.000075736 -0.000062293 24 1 -0.000088805 0.000117487 -0.000100656 25 1 0.000025851 -0.000003886 -0.000034084 26 26 -0.003318349 -0.002633785 0.003297585 ------------------------------------------------------------------- Cartesian Forces: Max 0.003318349 RMS 0.000940351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001663091 RMS 0.000210645 Search for a local minimum. Step number 11 out of a maximum of 156 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 DE= -7.27D-05 DEPred=-6.79D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.11D-02 DXNew= 1.1689D+00 2.1321D-01 Trust test= 1.07D+00 RLast= 7.11D-02 DXMaxT set to 6.95D-01 ITU= 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00232 0.00278 0.00808 0.01758 0.01789 Eigenvalues --- 0.01801 0.02577 0.02908 0.03187 0.03192 Eigenvalues --- 0.03299 0.03400 0.03595 0.03666 0.03779 Eigenvalues --- 0.03805 0.03843 0.04411 0.04761 0.04916 Eigenvalues --- 0.05010 0.05169 0.05371 0.05935 0.06155 Eigenvalues --- 0.07036 0.07197 0.07966 0.08466 0.10788 Eigenvalues --- 0.11847 0.12426 0.12969 0.14285 0.15928 Eigenvalues --- 0.15995 0.15996 0.16005 0.16080 0.16396 Eigenvalues --- 0.17419 0.17603 0.19320 0.20026 0.23874 Eigenvalues --- 0.24992 0.25240 0.28548 0.29417 0.31689 Eigenvalues --- 0.31892 0.32999 0.34809 0.34825 0.34842 Eigenvalues --- 0.35203 0.35960 0.36136 0.36150 0.36152 Eigenvalues --- 0.36152 0.36152 0.36152 0.36155 0.36157 Eigenvalues --- 0.36184 0.36206 0.37211 0.39623 0.42149 Eigenvalues --- 0.50854 0.83835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-6.31268287D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37592 -0.21121 -0.30011 0.13540 Iteration 1 RMS(Cart)= 0.00470800 RMS(Int)= 0.00004277 Iteration 2 RMS(Cart)= 0.00004807 RMS(Int)= 0.00003006 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86348 0.00043 0.00163 0.00020 0.00183 2.86531 R2 2.05618 0.00007 0.00029 -0.00002 0.00027 2.05645 R3 2.06416 0.00008 0.00016 -0.00002 0.00014 2.06430 R4 2.06736 -0.00003 0.00008 -0.00004 0.00003 2.06740 R5 2.79228 0.00076 0.00185 0.00047 0.00232 2.79460 R6 2.29919 0.00166 0.00152 0.00070 0.00222 2.30141 R7 2.70622 0.00059 0.00222 0.00151 0.00380 2.71002 R8 2.70474 0.00057 0.00121 0.00001 0.00120 2.70594 R9 3.92565 0.00022 -0.00445 0.00289 -0.00157 3.92408 R10 2.67864 0.00033 0.00036 0.00007 0.00044 2.67908 R11 2.03847 -0.00013 -0.00032 -0.00019 -0.00051 2.03796 R12 3.94376 0.00034 -0.00412 0.00066 -0.00351 3.94025 R13 2.69058 0.00079 0.00142 0.00093 0.00237 2.69294 R14 2.03873 -0.00002 -0.00010 0.00004 -0.00006 2.03867 R15 2.67326 0.00080 0.00130 0.00108 0.00238 2.67564 R16 2.03918 -0.00013 -0.00028 -0.00011 -0.00039 2.03879 R17 2.03641 0.00001 0.00011 -0.00003 0.00008 2.03648 R18 2.69107 -0.00016 -0.00010 -0.00051 -0.00064 2.69043 R19 2.69424 -0.00027 -0.00086 -0.00091 -0.00182 2.69242 R20 2.03851 0.00001 0.00009 -0.00002 0.00007 2.03859 R21 3.92726 0.00018 0.00228 0.00223 0.00454 3.93179 R22 2.68878 -0.00015 -0.00032 -0.00020 -0.00049 2.68829 R23 2.03843 0.00001 -0.00007 0.00010 0.00003 2.03846 R24 3.93939 0.00020 -0.00020 0.00269 0.00249 3.94188 R25 2.69140 0.00006 0.00005 0.00024 0.00034 2.69175 R26 2.03878 -0.00003 -0.00007 -0.00006 -0.00013 2.03865 R27 3.93153 0.00023 -0.00186 0.00208 0.00018 3.93171 R28 2.68725 -0.00004 0.00005 0.00007 0.00013 2.68738 R29 2.03826 0.00001 -0.00003 0.00005 0.00002 2.03828 R30 3.92117 0.00003 -0.00170 0.00121 -0.00051 3.92066 R31 2.03833 0.00001 0.00005 0.00000 0.00005 2.03838 R32 3.91701 0.00002 0.00167 0.00121 0.00289 3.91990 A1 1.90692 0.00008 0.00048 -0.00037 0.00010 1.90703 A2 1.94173 0.00011 0.00085 0.00038 0.00123 1.94296 A3 1.91748 -0.00004 0.00027 -0.00006 0.00021 1.91769 A4 1.91761 -0.00007 -0.00013 -0.00001 -0.00014 1.91747 A5 1.90687 -0.00006 -0.00066 -0.00039 -0.00104 1.90583 A6 1.87279 -0.00002 -0.00086 0.00045 -0.00041 1.87238 A7 2.05631 0.00004 -0.00041 0.00068 0.00027 2.05659 A8 2.11392 -0.00016 -0.00039 -0.00064 -0.00103 2.11288 A9 2.11265 0.00013 0.00085 -0.00001 0.00084 2.11349 A10 2.24340 -0.00024 -0.00156 -0.00324 -0.00485 2.23855 A11 2.16615 0.00028 0.00185 0.00316 0.00500 2.17114 A12 2.16600 -0.00003 -0.00184 -0.00025 -0.00209 2.16390 A13 1.87340 -0.00004 -0.00035 0.00006 -0.00024 1.87317 A14 1.21913 -0.00001 -0.00012 0.00057 0.00047 1.21960 A15 1.88787 0.00003 -0.00017 0.00002 -0.00020 1.88767 A16 2.20916 -0.00006 0.00075 -0.00210 -0.00130 2.20787 A17 2.18583 0.00003 -0.00062 0.00225 0.00164 2.18747 A18 1.23063 0.00017 0.00095 0.00119 0.00212 1.23275 A19 2.17183 0.00014 -0.00053 0.00360 0.00307 2.17490 A20 1.88555 0.00017 0.00057 -0.00003 0.00059 1.88615 A21 2.19662 0.00001 -0.00040 0.00074 0.00034 2.19697 A22 2.20079 -0.00018 -0.00018 -0.00074 -0.00093 2.19987 A23 1.89014 -0.00027 -0.00052 0.00006 -0.00043 1.88970 A24 2.19476 0.00016 0.00055 0.00003 0.00058 2.19534 A25 2.19783 0.00012 -0.00013 0.00004 -0.00010 2.19773 A26 1.88780 0.00011 0.00032 -0.00007 0.00029 1.88808 A27 2.17443 0.00002 -0.00028 0.00055 0.00030 2.17473 A28 2.22078 -0.00012 -0.00013 -0.00050 -0.00059 2.22019 A29 1.88560 0.00001 -0.00003 -0.00023 -0.00024 1.88536 A30 2.19925 -0.00001 -0.00007 -0.00026 -0.00033 2.19892 A31 2.19810 0.00000 0.00011 0.00049 0.00059 2.19869 A32 2.17477 -0.00002 0.00127 -0.00027 0.00102 2.17579 A33 1.88259 0.00011 0.00038 0.00039 0.00076 1.88335 A34 2.19852 0.00005 0.00039 0.00029 0.00068 2.19920 A35 2.20185 -0.00016 -0.00076 -0.00065 -0.00140 2.20045 A36 2.17936 0.00003 0.00037 0.00097 0.00134 2.18070 A37 1.88780 -0.00012 -0.00054 -0.00023 -0.00076 1.88704 A38 2.20143 0.00006 -0.00020 -0.00052 -0.00074 2.20069 A39 2.19373 0.00006 0.00073 0.00079 0.00152 2.19525 A40 2.17642 0.00003 -0.00081 0.00088 0.00007 2.17649 A41 1.88412 -0.00001 0.00023 -0.00044 -0.00026 1.88386 A42 2.20000 -0.00010 -0.00126 -0.00145 -0.00272 2.19728 A43 2.19814 0.00011 0.00104 0.00196 0.00304 2.20118 A44 2.15513 -0.00005 -0.00058 0.00044 -0.00016 2.15498 A45 1.88467 0.00002 -0.00005 0.00051 0.00050 1.88517 A46 2.19500 0.00000 0.00034 0.00115 0.00150 2.19650 A47 2.20309 -0.00002 -0.00029 -0.00168 -0.00202 2.20108 A48 2.16508 -0.00009 0.00069 -0.00100 -0.00031 2.16477 A49 2.39288 0.00017 -0.00036 0.00241 0.00207 2.39495 A50 1.95070 0.00007 -0.00246 0.00297 0.00054 1.95125 A51 1.99305 -0.00003 -0.00296 0.00214 -0.00075 1.99230 A52 2.49556 -0.00008 -0.00206 0.00087 -0.00100 2.49456 A53 2.38888 0.00006 0.00120 -0.00071 0.00049 2.38937 A54 1.98692 0.00009 -0.00087 0.00017 -0.00072 1.98620 A55 2.05622 -0.00001 -0.00289 0.00060 -0.00229 2.05393 A56 2.55052 -0.00000 -0.00265 0.00095 -0.00167 2.54885 A57 3.03252 0.00002 0.00269 -0.00067 0.00199 3.03451 A58 1.17276 -0.00009 0.00001 -0.00072 -0.00071 1.17205 A59 1.17593 -0.00010 -0.00032 -0.00055 -0.00086 1.17506 A60 1.17505 -0.00012 -0.00000 -0.00076 -0.00074 1.17431 A61 1.17596 -0.00014 -0.00050 -0.00113 -0.00163 1.17432 A62 1.17493 -0.00004 0.00017 -0.00070 -0.00053 1.17441 A63 3.16898 -0.00013 -0.00328 0.00159 -0.00161 3.16736 A64 3.20151 -0.00012 0.00006 -0.00174 -0.00161 3.19990 D1 -3.04494 0.00004 0.00531 -0.00026 0.00504 -3.03990 D2 0.12297 -0.00009 0.00310 -0.00175 0.00135 0.12432 D3 -0.92469 0.00007 0.00601 -0.00028 0.00573 -0.91897 D4 2.24321 -0.00005 0.00380 -0.00177 0.00204 2.24525 D5 1.14656 0.00008 0.00565 0.00048 0.00612 1.15268 D6 -1.96872 -0.00004 0.00344 -0.00101 0.00243 -1.96628 D7 0.05204 0.00001 -0.00148 -0.00197 -0.00345 0.04859 D8 -3.11588 -0.00005 -0.00510 -0.00292 -0.00802 -3.12390 D9 1.64034 -0.00020 -0.00495 -0.00559 -0.01054 1.62980 D10 -3.11585 0.00013 0.00070 -0.00049 0.00021 -3.11564 D11 -0.00058 0.00007 -0.00292 -0.00144 -0.00436 -0.00494 D12 -1.52755 -0.00008 -0.00277 -0.00412 -0.00688 -1.53443 D13 3.11668 0.00008 -0.00205 0.00091 -0.00111 3.11557 D14 0.00109 -0.00017 -0.00158 -0.00598 -0.00758 -0.00648 D15 -0.00208 0.00013 0.00107 0.00168 0.00276 0.00068 D16 -3.11767 -0.00012 0.00153 -0.00520 -0.00371 -3.12138 D17 -3.12085 -0.00006 -0.00116 0.00361 0.00244 -3.11841 D18 0.00183 0.00004 -0.00003 0.00230 0.00227 0.00410 D19 -0.00083 -0.00011 -0.00415 0.00277 -0.00140 -0.00222 D20 3.12186 -0.00001 -0.00302 0.00146 -0.00157 3.12028 D21 -1.05759 -0.00012 -0.00354 0.00347 -0.00008 -1.05766 D22 2.06510 -0.00001 -0.00241 0.00216 -0.00025 2.06485 D23 -0.95047 0.00037 0.00311 0.00088 0.00405 -0.94642 D24 -0.27906 0.00021 0.00061 0.00200 0.00262 -0.27645 D25 0.48254 0.00021 0.00018 0.00266 0.00280 0.48534 D26 1.13096 0.00022 -0.00251 0.00480 0.00224 1.13320 D27 -3.01393 0.00004 0.00087 -0.00328 -0.00236 -3.01629 D28 -2.34252 -0.00013 -0.00163 -0.00216 -0.00380 -2.34631 D29 -1.58091 -0.00012 -0.00206 -0.00150 -0.00362 -1.58453 D30 -0.93249 -0.00012 -0.00474 0.00064 -0.00417 -0.93666 D31 0.00419 -0.00009 0.00241 -0.00547 -0.00308 0.00111 D32 -3.11624 -0.00011 0.00027 -0.00372 -0.00346 -3.11969 D33 3.12021 0.00016 0.00206 0.00122 0.00324 3.12345 D34 -0.00022 0.00013 -0.00009 0.00297 0.00287 0.00265 D35 1.04370 -0.00012 0.00208 -0.00389 -0.00180 1.04190 D36 -2.07673 -0.00015 -0.00006 -0.00214 -0.00218 -2.07890 D37 1.11660 -0.00005 0.00270 -0.00221 0.00045 1.11704 D38 1.83452 -0.00011 0.00061 -0.00256 -0.00192 1.83261 D39 2.60945 -0.00018 0.00020 -0.00301 -0.00278 2.60667 D40 -2.97584 -0.00021 -0.00130 -0.00340 -0.00480 -2.98064 D41 0.09058 0.00035 0.00866 0.00779 0.01642 0.10700 D42 -0.97716 -0.00019 0.00286 -0.00559 -0.00276 -0.97992 D43 -0.25923 -0.00025 0.00077 -0.00593 -0.00512 -0.26435 D44 0.51570 -0.00032 0.00035 -0.00639 -0.00599 0.50971 D45 1.21359 -0.00035 -0.00115 -0.00678 -0.00801 1.20558 D46 -2.00317 0.00021 0.00882 0.00442 0.01321 -1.98996 D47 -0.00471 0.00002 -0.00501 0.00722 0.00221 -0.00250 D48 -3.11518 -0.00001 -0.00214 0.00271 0.00057 -3.11461 D49 3.11565 0.00005 -0.00288 0.00549 0.00261 3.11826 D50 0.00518 0.00002 -0.00001 0.00098 0.00097 0.00615 D51 0.00341 0.00006 0.00566 -0.00617 -0.00049 0.00292 D52 -3.11862 -0.00005 0.00451 -0.00483 -0.00032 -3.11894 D53 3.11381 0.00009 0.00279 -0.00165 0.00117 3.11498 D54 -0.00823 -0.00002 0.00164 -0.00031 0.00134 -0.00689 D55 0.00026 0.00000 -0.00011 -0.00044 -0.00054 -0.00028 D56 -3.11934 -0.00006 -0.00073 -0.00160 -0.00233 -3.12167 D57 3.11924 0.00002 0.00066 -0.00016 0.00051 3.11975 D58 -0.00036 -0.00005 0.00004 -0.00132 -0.00128 -0.00164 D59 -0.00039 -0.00002 0.00026 0.00046 0.00073 0.00034 D60 3.11157 -0.00000 0.00030 -0.00020 0.00010 3.11167 D61 -3.11938 -0.00003 -0.00051 0.00020 -0.00030 -3.11969 D62 -0.00742 -0.00002 -0.00046 -0.00047 -0.00093 -0.00836 D63 -0.89639 -0.00005 -0.00385 0.00067 -0.00315 -0.89954 D64 -2.76297 0.00006 0.00056 0.00042 0.00097 -2.76200 D65 2.75886 0.00004 0.00013 0.00047 0.00057 2.75943 D66 -0.00004 0.00001 -0.00008 0.00024 0.00015 0.00011 D67 -3.11939 -0.00006 0.00008 -0.00134 -0.00126 -3.12065 D68 3.11951 0.00008 0.00056 0.00143 0.00197 3.12148 D69 0.00016 0.00001 0.00072 -0.00016 0.00057 0.00072 D70 -0.98735 -0.00013 -0.00360 0.00247 -0.00114 -0.98848 D71 -0.26562 0.00004 -0.00221 0.00146 -0.00074 -0.26636 D72 -2.76242 0.00007 0.00058 0.00057 0.00116 -2.76127 D73 2.75954 0.00005 0.00048 0.00048 0.00096 2.76050 D74 -0.00020 -0.00002 0.00024 0.00004 0.00031 0.00010 D75 -3.09756 -0.00006 -0.00006 -0.00144 -0.00150 -3.09906 D76 3.11927 0.00005 0.00006 0.00160 0.00167 3.12094 D77 0.02192 0.00001 -0.00024 0.00011 -0.00014 0.02178 D78 -0.31220 -0.00017 -0.00261 -0.00089 -0.00344 -0.31565 D79 0.45647 -0.00002 -0.00187 0.00025 -0.00163 0.45484 D80 2.76596 0.00002 -0.00024 -0.00084 -0.00109 2.76487 D81 -2.75399 -0.00006 -0.00093 -0.00123 -0.00219 -2.75618 D82 0.00037 0.00002 -0.00031 -0.00031 -0.00064 -0.00027 D83 -3.11142 0.00001 -0.00037 0.00029 -0.00009 -3.11151 D84 3.09778 0.00005 -0.00007 0.00106 0.00099 3.09876 D85 -0.01401 0.00004 -0.00013 0.00167 0.00154 -0.01247 D86 0.43921 -0.00023 -0.00125 -0.00370 -0.00492 0.43429 D87 1.02629 -0.00004 -0.00012 -0.00058 -0.00062 1.02567 D88 -2.76230 -0.00010 -0.00131 -0.00197 -0.00331 -2.76561 D89 2.76143 -0.00006 -0.00113 -0.00153 -0.00268 2.75875 D90 1.08391 -0.00008 0.00264 -0.00545 -0.00276 1.08114 D91 -0.96665 -0.00050 -0.00959 -0.01171 -0.02127 -0.98792 D92 -2.75656 -0.00004 -0.00049 -0.00182 -0.00231 -2.75888 D93 2.76825 0.00002 -0.00066 -0.00158 -0.00225 2.76600 Item Value Threshold Converged? Maximum Force 0.001663 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.024292 0.001800 NO RMS Displacement 0.004752 0.001200 NO Predicted change in Energy=-3.143246D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054221 -0.320587 -0.056993 2 6 0 -0.057678 -0.051588 1.435207 3 6 0 1.247311 0.016787 2.127514 4 6 0 2.560196 -0.086568 1.559854 5 6 0 3.506486 0.072151 2.603521 6 6 0 2.792757 0.272644 3.820544 7 6 0 1.406797 0.241800 3.532624 8 1 0 0.593853 0.380109 4.226414 9 1 0 3.234219 0.447592 4.789302 10 1 0 4.579370 0.063462 2.490884 11 1 0 2.799008 -0.238684 0.519244 12 8 0 -1.102157 0.079840 2.047546 13 1 0 -1.070032 -0.239442 -0.438803 14 1 0 0.597797 0.378820 -0.585192 15 1 0 0.324076 -1.328352 -0.252384 16 6 0 3.400482 3.529016 2.670452 17 6 0 3.012114 3.369245 1.310080 18 6 0 1.590845 3.330887 1.262547 19 6 0 1.099293 3.466949 2.592512 20 6 0 2.217622 3.589599 3.462374 21 1 0 2.180498 3.681516 4.536475 22 1 0 0.062812 3.438383 2.889652 23 1 0 0.987896 3.200416 0.377528 24 1 0 3.678677 3.273651 0.467365 25 1 0 4.413170 3.574293 3.039457 26 26 0 2.296948 1.778463 2.454257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516257 0.000000 3 C 2.565128 1.478837 0.000000 4 C 3.082878 2.621073 1.434080 0.000000 5 C 4.462198 3.752803 2.309442 1.417708 0.000000 6 C 4.846907 3.730944 2.306560 2.300834 1.425044 7 C 3.916147 2.574864 1.431922 2.308674 2.302326 8 H 4.388457 2.898568 2.228091 3.345868 3.348440 9 H 5.906819 4.726068 3.349405 3.342000 2.234440 10 H 5.301824 4.757090 3.352139 2.228540 1.078815 11 H 2.911987 3.005769 2.249347 1.078444 2.222916 12 O 2.384868 1.217854 2.351674 3.698427 4.642064 13 H 1.088226 2.138238 3.467234 4.146873 5.504302 14 H 1.092379 2.167235 2.812776 2.944286 4.326940 15 H 1.094019 2.150308 2.885425 3.134719 4.499482 16 C 5.847510 5.128881 4.155319 3.874526 3.459137 17 C 4.988603 4.597975 3.875784 3.494175 3.576062 18 C 4.216716 3.766773 3.442302 3.564692 4.010892 19 C 4.764022 3.880469 3.484502 3.978455 4.161653 20 C 5.730338 4.748120 3.935523 4.153449 3.843337 21 H 6.489280 5.344470 4.483767 4.816939 4.303728 22 H 4.777684 3.782833 3.700163 4.520018 4.824135 23 H 3.697604 3.575953 3.642148 3.830703 4.591774 24 H 5.208457 5.094534 4.390307 3.706158 3.852586 25 H 6.686978 5.975710 4.848727 4.361724 3.643778 26 Fe 4.029936 3.151478 2.076536 2.085089 2.096846 6 7 8 9 10 6 C 0.000000 7 C 1.415887 0.000000 8 H 2.238628 1.077660 0.000000 9 H 1.078882 2.227344 2.700542 0.000000 10 H 2.236903 3.343986 4.358517 2.690671 0.000000 11 H 3.340670 3.354039 4.357605 4.346698 2.673639 12 O 4.283813 2.920024 2.777423 5.143601 5.698822 13 H 5.772816 4.705158 4.991654 6.806737 6.371072 14 H 4.923376 4.198769 4.811608 5.986705 5.041292 15 H 5.024571 4.238390 4.801172 6.086173 5.250732 16 C 3.506566 3.940039 4.495976 3.743306 3.664982 17 C 3.992428 4.159045 4.825756 4.548666 3.844319 18 C 4.164228 3.837914 4.299488 4.842734 4.595233 19 C 3.818308 3.373419 3.528979 4.301199 4.868778 20 C 3.385448 3.445306 3.677120 3.558991 4.353767 21 H 3.536641 3.665784 3.675986 3.410647 4.798891 22 H 4.282647 3.526733 3.379642 4.755136 5.652292 23 H 4.866594 4.345517 4.787832 5.664606 5.215884 24 H 4.586361 4.873332 5.658549 5.182980 3.900153 25 H 3.759883 4.515197 5.118482 3.772021 3.557316 26 Fe 2.092859 2.077637 2.827802 2.846424 2.855175 11 12 13 14 15 11 H 0.000000 12 O 4.201934 0.000000 13 H 3.985890 2.506971 0.000000 14 H 2.538980 3.148101 1.784749 0.000000 15 H 2.812129 3.050709 1.778768 1.760717 0.000000 16 C 4.380072 5.706013 6.622253 5.327100 6.449904 17 C 3.699728 5.318954 5.722336 4.285280 5.633317 18 C 3.841093 4.293925 4.766771 3.621461 5.060458 19 C 4.573751 4.076258 5.256632 4.459354 5.629326 20 C 4.863721 5.033993 6.378825 5.414400 6.447572 21 H 5.647006 5.471989 7.119919 6.296365 7.174835 22 H 5.160080 3.653232 5.088059 4.660651 5.715104 23 H 3.889424 4.110386 4.090732 3.006727 4.620302 24 H 3.621189 5.962698 5.976052 4.356575 5.740193 25 H 4.847246 6.604084 7.530496 6.156801 7.182815 26 Fe 2.839934 3.821603 4.876299 3.752914 4.568416 16 17 18 19 20 16 C 0.000000 17 C 1.423716 0.000000 18 C 2.301355 1.422581 0.000000 19 C 2.303345 2.305008 1.424410 0.000000 20 C 1.424769 2.304808 2.301960 1.422098 0.000000 21 H 2.234650 3.346450 3.345032 2.234734 1.078666 22 H 3.346088 3.346373 2.234706 1.078610 2.234745 23 H 3.344555 2.235088 1.078809 2.233742 3.343646 24 H 2.235217 1.078708 2.234867 3.347661 3.347324 25 H 1.078773 2.235116 3.343976 3.345604 2.235961 26 Fe 2.080616 2.085951 2.080571 2.074723 2.074321 21 22 23 24 25 21 H 0.000000 22 H 2.693647 0.000000 23 H 4.353229 2.687597 0.000000 24 H 4.355290 4.355351 2.693276 0.000000 25 H 2.690239 4.355058 4.354096 2.691751 0.000000 26 Fe 2.823261 2.817137 2.836965 2.844732 2.836523 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.075817 -0.971866 -1.052311 2 6 0 2.428847 -0.437561 0.210615 3 6 0 1.381279 0.596141 0.065622 4 6 0 0.836119 1.144695 -1.142051 5 6 0 -0.167587 2.081287 -0.788118 6 6 0 -0.252001 2.122494 0.633826 7 6 0 0.694657 1.211275 1.161323 8 1 0 0.874038 0.986242 2.199848 9 1 0 -0.940200 2.723276 1.207788 10 1 0 -0.775058 2.647520 -1.476742 11 1 0 1.118368 0.883883 -2.149698 12 8 0 2.777721 -0.829657 1.309576 13 1 0 3.744695 -1.790580 -0.794347 14 1 0 2.325669 -1.316761 -1.767584 15 1 0 3.649754 -0.178639 -1.540434 16 6 0 -2.673740 -0.246366 -0.271537 17 6 0 -1.910537 -1.014528 -1.195883 18 6 0 -1.009608 -1.825758 -0.451592 19 6 0 -1.214771 -1.560330 0.932749 20 6 0 -2.243274 -0.584524 1.043877 21 1 0 -2.613027 -0.152118 1.960299 22 1 0 -0.657519 -1.992508 1.748895 23 1 0 -0.281987 -2.508469 -0.861840 24 1 0 -1.988056 -0.973112 -2.271005 25 1 0 -3.430120 0.480344 -0.523596 26 26 0 -0.650751 0.182247 -0.041820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1211292 0.6228820 0.5381528 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.6151221876 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.05D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001063 -0.000360 -0.000382 Ang= 0.14 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) = -1803.60866846 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033992 0.000031228 0.000022885 2 6 0.000179949 -0.000019390 -0.000153271 3 6 -0.000253295 -0.000386686 0.000373209 4 6 0.001774925 0.001285453 -0.001395854 5 6 -0.000342451 0.000096802 -0.000137392 6 6 -0.000060357 -0.000116681 -0.000119286 7 6 0.000083602 0.000109174 -0.000407375 8 1 0.000039573 -0.000032429 0.000058863 9 1 0.000003744 0.000032807 -0.000027136 10 1 0.000018589 0.000041680 0.000053902 11 1 -0.000437054 -0.000313386 -0.000062245 12 8 0.000205114 -0.000025607 -0.000063886 13 1 0.000013959 0.000003935 0.000043142 14 1 -0.000033338 0.000026034 0.000032981 15 1 -0.000025840 -0.000005836 0.000058890 16 6 0.000038257 0.000117248 -0.000062678 17 6 -0.000005768 0.000082402 0.000028455 18 6 0.000090429 0.000126916 -0.000076195 19 6 0.000130921 0.000204493 -0.000097738 20 6 0.001298363 0.000998076 -0.001462661 21 1 -0.000202529 -0.000095713 0.000005653 22 1 -0.000017425 0.000045080 -0.000039500 23 1 0.000027468 0.000069953 -0.000023945 24 1 0.000009326 0.000025117 -0.000025184 25 1 -0.000016535 -0.000055628 -0.000004437 26 26 -0.002553619 -0.002245041 0.003480803 ------------------------------------------------------------------- Cartesian Forces: Max 0.003480803 RMS 0.000684777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375791 RMS 0.000091006 Search for a local minimum. Step number 12 out of a maximum of 156 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 DE= -4.36D-05 DEPred=-3.14D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 1.1689D+00 1.3517D-01 Trust test= 1.39D+00 RLast= 4.51D-02 DXMaxT set to 6.95D-01 ITU= 1 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00232 0.00278 0.00740 0.01648 0.01786 Eigenvalues --- 0.01804 0.01850 0.02997 0.03188 0.03191 Eigenvalues --- 0.03307 0.03420 0.03578 0.03671 0.03781 Eigenvalues --- 0.03791 0.03816 0.04302 0.04714 0.04937 Eigenvalues --- 0.05059 0.05158 0.05408 0.05851 0.06077 Eigenvalues --- 0.07037 0.07206 0.07903 0.08692 0.10268 Eigenvalues --- 0.11885 0.12419 0.12725 0.14570 0.15914 Eigenvalues --- 0.15965 0.15999 0.16005 0.16104 0.16381 Eigenvalues --- 0.17464 0.17611 0.19357 0.19931 0.23876 Eigenvalues --- 0.25032 0.25252 0.28576 0.29562 0.31683 Eigenvalues --- 0.31891 0.33730 0.34804 0.34825 0.34868 Eigenvalues --- 0.35215 0.35967 0.36143 0.36150 0.36151 Eigenvalues --- 0.36152 0.36152 0.36153 0.36155 0.36177 Eigenvalues --- 0.36188 0.36232 0.37301 0.39691 0.42220 Eigenvalues --- 0.56888 0.95785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-3.13843759D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75841 -0.60903 -0.11053 -0.09852 0.05967 Iteration 1 RMS(Cart)= 0.00363323 RMS(Int)= 0.00003337 Iteration 2 RMS(Cart)= 0.00004530 RMS(Int)= 0.00001603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86531 -0.00017 0.00203 -0.00130 0.00073 2.86604 R2 2.05645 -0.00003 0.00031 -0.00022 0.00010 2.05655 R3 2.06430 -0.00002 0.00018 -0.00017 0.00002 2.06431 R4 2.06740 -0.00001 0.00004 -0.00002 0.00002 2.06742 R5 2.79460 -0.00030 0.00251 -0.00188 0.00063 2.79522 R6 2.30141 -0.00021 0.00231 -0.00120 0.00111 2.30252 R7 2.71002 -0.00016 0.00367 -0.00172 0.00198 2.71200 R8 2.70594 -0.00034 0.00136 -0.00125 0.00010 2.70604 R9 3.92408 0.00022 -0.00199 0.00233 0.00035 3.92443 R10 2.67908 -0.00028 0.00038 -0.00066 -0.00027 2.67881 R11 2.03796 0.00001 -0.00051 0.00025 -0.00027 2.03770 R12 3.94025 0.00008 -0.00360 0.00100 -0.00263 3.93762 R13 2.69294 -0.00020 0.00241 -0.00138 0.00104 2.69398 R14 2.03867 0.00001 -0.00008 0.00006 -0.00002 2.03864 R15 2.67564 -0.00019 0.00236 -0.00123 0.00113 2.67677 R16 2.03879 -0.00002 -0.00042 0.00022 -0.00020 2.03859 R17 2.03648 0.00000 0.00010 -0.00004 0.00006 2.03654 R18 2.69043 -0.00005 -0.00055 0.00019 -0.00037 2.69006 R19 2.69242 0.00001 -0.00166 0.00064 -0.00102 2.69140 R20 2.03859 -0.00002 0.00009 -0.00008 0.00001 2.03859 R21 3.93179 0.00003 0.00415 -0.00113 0.00303 3.93482 R22 2.68829 -0.00008 -0.00054 0.00002 -0.00051 2.68778 R23 2.03846 0.00002 0.00001 0.00003 0.00004 2.03850 R24 3.94188 0.00014 0.00201 0.00037 0.00239 3.94426 R25 2.69175 -0.00001 0.00025 -0.00020 0.00008 2.69182 R26 2.03865 -0.00000 -0.00013 0.00007 -0.00006 2.03860 R27 3.93171 0.00023 -0.00011 0.00152 0.00139 3.93310 R28 2.68738 -0.00006 0.00010 -0.00009 0.00002 2.68739 R29 2.03828 0.00000 0.00001 -0.00004 -0.00002 2.03825 R30 3.92066 0.00017 -0.00084 0.00164 0.00079 3.92145 R31 2.03838 0.00000 0.00005 0.00002 0.00007 2.03845 R32 3.91990 0.00003 0.00266 -0.00044 0.00222 3.92212 A1 1.90703 -0.00004 0.00028 -0.00058 -0.00030 1.90672 A2 1.94296 -0.00002 0.00114 -0.00037 0.00077 1.94373 A3 1.91769 -0.00006 0.00031 -0.00034 -0.00003 1.91766 A4 1.91747 0.00002 -0.00018 0.00014 -0.00004 1.91743 A5 1.90583 0.00003 -0.00103 0.00048 -0.00055 1.90528 A6 1.87238 0.00007 -0.00058 0.00071 0.00014 1.87252 A7 2.05659 0.00008 0.00012 0.00018 0.00030 2.05688 A8 2.11288 0.00001 -0.00095 0.00042 -0.00053 2.11235 A9 2.11349 -0.00010 0.00091 -0.00064 0.00027 2.11376 A10 2.23855 -0.00015 -0.00437 0.00085 -0.00355 2.23500 A11 2.17114 0.00010 0.00455 -0.00112 0.00343 2.17457 A12 2.16390 0.00016 -0.00205 0.00111 -0.00095 2.16295 A13 1.87317 0.00005 -0.00026 0.00030 0.00005 1.87322 A14 1.21960 -0.00016 0.00016 0.00002 0.00019 1.21980 A15 1.88767 -0.00005 -0.00019 -0.00006 -0.00028 1.88739 A16 2.20787 -0.00010 -0.00106 -0.00092 -0.00196 2.20591 A17 2.18747 0.00015 0.00134 0.00098 0.00231 2.18978 A18 1.23275 -0.00023 0.00170 -0.00221 -0.00053 1.23222 A19 2.17490 0.00019 0.00251 0.00096 0.00346 2.17837 A20 1.88615 0.00003 0.00065 -0.00024 0.00043 1.88658 A21 2.19697 0.00005 0.00016 0.00029 0.00045 2.19742 A22 2.19987 -0.00008 -0.00081 -0.00006 -0.00087 2.19900 A23 1.88970 -0.00002 -0.00053 0.00026 -0.00025 1.88945 A24 2.19534 -0.00000 0.00062 -0.00038 0.00024 2.19558 A25 2.19773 0.00002 -0.00010 0.00009 -0.00002 2.19771 A26 1.88808 -0.00001 0.00028 -0.00025 0.00004 1.88813 A27 2.17473 0.00007 0.00020 0.00035 0.00057 2.17530 A28 2.22019 -0.00006 -0.00051 -0.00010 -0.00059 2.21960 A29 1.88536 -0.00002 -0.00021 0.00002 -0.00018 1.88518 A30 2.19892 -0.00002 -0.00029 0.00011 -0.00018 2.19873 A31 2.19869 0.00003 0.00052 -0.00013 0.00037 2.19907 A32 2.17579 -0.00007 0.00103 -0.00089 0.00014 2.17593 A33 1.88335 0.00001 0.00074 -0.00022 0.00051 1.88385 A34 2.19920 -0.00001 0.00068 -0.00034 0.00034 2.19954 A35 2.20045 -0.00001 -0.00138 0.00055 -0.00083 2.19962 A36 2.18070 -0.00001 0.00121 -0.00043 0.00079 2.18149 A37 1.88704 0.00001 -0.00078 0.00030 -0.00047 1.88657 A38 2.20069 -0.00002 -0.00063 0.00007 -0.00057 2.20012 A39 2.19525 0.00001 0.00143 -0.00036 0.00106 2.19631 A40 2.17649 0.00003 -0.00002 0.00041 0.00039 2.17688 A41 1.88386 -0.00002 -0.00009 0.00006 -0.00005 1.88381 A42 2.19728 -0.00002 -0.00256 0.00087 -0.00169 2.19560 A43 2.20118 0.00003 0.00272 -0.00094 0.00179 2.20297 A44 2.15498 0.00001 -0.00021 0.00038 0.00016 2.15514 A45 1.88517 0.00000 0.00034 -0.00015 0.00019 1.88537 A46 2.19650 -0.00001 0.00134 -0.00005 0.00131 2.19781 A47 2.20108 0.00000 -0.00170 0.00019 -0.00152 2.19955 A48 2.16477 -0.00008 -0.00016 -0.00061 -0.00078 2.16399 A49 2.39495 0.00001 0.00184 -0.00073 0.00114 2.39609 A50 1.95125 0.00009 0.00024 0.00038 0.00064 1.95189 A51 1.99230 0.00009 -0.00103 0.00109 0.00010 1.99240 A52 2.49456 0.00006 -0.00128 0.00101 -0.00018 2.49438 A53 2.38937 0.00001 0.00057 -0.00056 0.00002 2.38940 A54 1.98620 -0.00000 -0.00061 -0.00061 -0.00122 1.98498 A55 2.05393 -0.00002 -0.00217 -0.00013 -0.00230 2.05163 A56 2.54885 -0.00004 -0.00164 0.00000 -0.00163 2.54721 A57 3.03451 0.00008 0.00188 0.00015 0.00200 3.03651 A58 1.17205 -0.00007 -0.00059 -0.00012 -0.00072 1.17133 A59 1.17506 -0.00004 -0.00079 -0.00002 -0.00080 1.17426 A60 1.17431 -0.00007 -0.00065 -0.00024 -0.00087 1.17344 A61 1.17432 -0.00005 -0.00144 0.00022 -0.00121 1.17311 A62 1.17441 -0.00007 -0.00039 -0.00023 -0.00061 1.17379 A63 3.16736 0.00005 -0.00182 0.00107 -0.00070 3.16666 A64 3.19990 0.00003 -0.00155 0.00085 -0.00067 3.19923 D1 -3.03990 -0.00000 0.00540 -0.00317 0.00223 -3.03767 D2 0.12432 -0.00001 0.00165 -0.00100 0.00066 0.12498 D3 -0.91897 -0.00002 0.00610 -0.00363 0.00247 -0.91649 D4 2.24525 -0.00002 0.00235 -0.00145 0.00091 2.24616 D5 1.15268 0.00002 0.00630 -0.00319 0.00311 1.15579 D6 -1.96628 0.00002 0.00255 -0.00102 0.00154 -1.96475 D7 0.04859 0.00000 -0.00288 -0.00065 -0.00354 0.04505 D8 -3.12390 -0.00005 -0.00765 0.00077 -0.00690 -3.13080 D9 1.62980 0.00001 -0.00947 0.00072 -0.00874 1.62106 D10 -3.11564 0.00000 0.00084 -0.00281 -0.00198 -3.11762 D11 -0.00494 -0.00004 -0.00394 -0.00140 -0.00534 -0.01028 D12 -1.53443 0.00001 -0.00576 -0.00144 -0.00718 -1.54161 D13 3.11557 -0.00001 -0.00157 -0.00078 -0.00232 3.11325 D14 -0.00648 -0.00011 -0.00665 -0.00037 -0.00700 -0.01349 D15 0.00068 0.00002 0.00249 -0.00198 0.00051 0.00120 D16 -3.12138 -0.00007 -0.00259 -0.00157 -0.00417 -3.12554 D17 -3.11841 0.00001 0.00123 0.00043 0.00168 -3.11673 D18 0.00410 0.00001 0.00192 0.00054 0.00247 0.00658 D19 -0.00222 -0.00003 -0.00277 0.00161 -0.00117 -0.00339 D20 3.12028 -0.00003 -0.00208 0.00172 -0.00037 3.11991 D21 -1.05766 0.00010 -0.00139 0.00185 0.00046 -1.05720 D22 2.06485 0.00010 -0.00071 0.00197 0.00126 2.06610 D23 -0.94642 0.00004 0.00403 -0.00238 0.00169 -0.94473 D24 -0.27645 0.00005 0.00252 -0.00166 0.00086 -0.27558 D25 0.48534 0.00004 0.00268 -0.00184 0.00082 0.48616 D26 1.13320 0.00006 0.00202 -0.00136 0.00062 1.13383 D27 -3.01629 0.00002 -0.00164 -0.00099 -0.00260 -3.01889 D28 -2.34631 0.00003 -0.00316 -0.00027 -0.00343 -2.34974 D29 -1.58453 0.00001 -0.00299 -0.00044 -0.00347 -1.58800 D30 -0.93666 0.00004 -0.00365 0.00003 -0.00366 -0.94033 D31 0.00111 -0.00000 -0.00127 0.00160 0.00033 0.00143 D32 -3.11969 -0.00001 -0.00268 0.00204 -0.00064 -3.12034 D33 3.12345 0.00008 0.00373 0.00117 0.00490 3.12835 D34 0.00265 0.00008 0.00232 0.00161 0.00393 0.00658 D35 1.04190 -0.00001 -0.00039 0.00137 0.00098 1.04288 D36 -2.07890 -0.00001 -0.00180 0.00180 0.00001 -2.07889 D37 1.11704 -0.00004 0.00043 -0.00061 -0.00021 1.11683 D38 1.83261 -0.00010 -0.00176 -0.00079 -0.00253 1.83007 D39 2.60667 -0.00017 -0.00252 -0.00117 -0.00367 2.60300 D40 -2.98064 -0.00024 -0.00422 -0.00210 -0.00635 -2.98699 D41 0.10700 0.00024 0.01458 0.00254 0.01711 0.12411 D42 -0.97992 -0.00009 -0.00218 -0.00048 -0.00269 -0.98261 D43 -0.26435 -0.00015 -0.00438 -0.00066 -0.00502 -0.26937 D44 0.50971 -0.00021 -0.00513 -0.00104 -0.00615 0.50356 D45 1.20558 -0.00029 -0.00683 -0.00197 -0.00883 1.19675 D46 -1.98996 0.00020 0.01196 0.00267 0.01463 -1.97533 D47 -0.00250 -0.00002 -0.00046 -0.00060 -0.00106 -0.00356 D48 -3.11461 0.00002 -0.00053 0.00054 0.00002 -3.11459 D49 3.11826 -0.00001 0.00097 -0.00104 -0.00007 3.11819 D50 0.00615 0.00002 0.00089 0.00011 0.00101 0.00716 D51 0.00292 0.00003 0.00200 -0.00063 0.00138 0.00430 D52 -3.11894 0.00003 0.00129 -0.00076 0.00054 -3.11841 D53 3.11498 -0.00001 0.00209 -0.00179 0.00030 3.11528 D54 -0.00689 -0.00001 0.00138 -0.00192 -0.00054 -0.00742 D55 -0.00028 0.00000 -0.00044 0.00002 -0.00041 -0.00069 D56 -3.12167 -0.00002 -0.00210 0.00053 -0.00157 -3.12324 D57 3.11975 -0.00001 0.00052 -0.00042 0.00010 3.11985 D58 -0.00164 -0.00003 -0.00115 0.00008 -0.00107 -0.00271 D59 0.00034 0.00000 0.00066 -0.00022 0.00044 0.00078 D60 3.11167 -0.00002 0.00010 -0.00040 -0.00030 3.11137 D61 -3.11969 0.00001 -0.00029 0.00022 -0.00006 -3.11975 D62 -0.00836 -0.00001 -0.00084 0.00004 -0.00080 -0.00916 D63 -0.89954 -0.00009 -0.00294 -0.00063 -0.00354 -0.90308 D64 -2.76200 0.00001 0.00095 -0.00039 0.00055 -2.76145 D65 2.75943 0.00004 0.00054 -0.00003 0.00049 2.75992 D66 0.00011 -0.00000 0.00005 0.00018 0.00023 0.00034 D67 -3.12065 -0.00003 -0.00110 -0.00002 -0.00112 -3.12177 D68 3.12148 0.00002 0.00175 -0.00034 0.00141 3.12289 D69 0.00072 -0.00001 0.00060 -0.00054 0.00006 0.00078 D70 -0.98848 0.00006 -0.00136 0.00099 -0.00038 -0.98886 D71 -0.26636 -0.00006 -0.00071 -0.00051 -0.00122 -0.26758 D72 -2.76127 -0.00000 0.00113 -0.00054 0.00059 -2.76067 D73 2.76050 0.00001 0.00094 -0.00039 0.00055 2.76105 D74 0.00010 0.00000 0.00035 -0.00032 0.00004 0.00014 D75 -3.09906 -0.00002 -0.00130 -0.00009 -0.00138 -3.10044 D76 3.12094 0.00003 0.00147 -0.00011 0.00136 3.12231 D77 0.02178 0.00001 -0.00018 0.00012 -0.00006 0.02173 D78 -0.31565 0.00003 -0.00339 0.00155 -0.00182 -0.31746 D79 0.45484 -0.00002 -0.00161 0.00080 -0.00083 0.45401 D80 2.76487 -0.00003 -0.00095 0.00013 -0.00082 2.76405 D81 -2.75618 -0.00001 -0.00198 0.00055 -0.00143 -2.75761 D82 -0.00027 -0.00000 -0.00062 0.00033 -0.00029 -0.00057 D83 -3.11151 0.00002 -0.00013 0.00052 0.00038 -3.11112 D84 3.09876 0.00002 0.00086 0.00016 0.00103 3.09979 D85 -0.01247 0.00004 0.00135 0.00035 0.00170 -0.01076 D86 0.43429 -0.00001 -0.00459 0.00187 -0.00270 0.43158 D87 1.02567 0.00007 -0.00082 0.00228 0.00148 1.02715 D88 -2.76561 -0.00005 -0.00304 0.00102 -0.00203 -2.76764 D89 2.75875 -0.00003 -0.00249 0.00085 -0.00165 2.75709 D90 1.08114 -0.00000 -0.00229 0.00020 -0.00206 1.07908 D91 -0.98792 -0.00038 -0.01898 -0.00332 -0.02230 -1.01022 D92 -2.75888 -0.00001 -0.00205 0.00010 -0.00195 -2.76083 D93 2.76600 0.00004 -0.00200 0.00028 -0.00172 2.76428 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.016268 0.001800 NO RMS Displacement 0.003674 0.001200 NO Predicted change in Energy=-1.548800D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052772 -0.314759 -0.056577 2 6 0 -0.058343 -0.053997 1.437468 3 6 0 1.245902 0.014231 2.131895 4 6 0 2.558597 -0.086877 1.560752 5 6 0 3.506645 0.073012 2.602447 6 6 0 2.795319 0.271566 3.821835 7 6 0 1.408204 0.239692 3.536667 8 1 0 0.596989 0.376983 4.232728 9 1 0 3.238599 0.446769 4.789596 10 1 0 4.579355 0.065654 2.488192 11 1 0 2.793104 -0.242265 0.519791 12 8 0 -1.104552 0.072722 2.049019 13 1 0 -1.068285 -0.232001 -0.438979 14 1 0 0.599538 0.387429 -0.580726 15 1 0 0.325531 -1.321548 -0.256987 16 6 0 3.399400 3.529121 2.670355 17 6 0 3.012777 3.367056 1.309965 18 6 0 1.591881 3.327857 1.260101 19 6 0 1.098615 3.466067 2.589254 20 6 0 2.215867 3.590866 3.460207 21 1 0 2.175810 3.684299 4.534108 22 1 0 0.061234 3.438473 2.883283 23 1 0 0.991003 3.196623 0.373824 24 1 0 3.680101 3.271449 0.467831 25 1 0 4.411700 3.575531 3.040295 26 26 0 2.295922 1.776449 2.455633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516641 0.000000 3 C 2.565970 1.479169 0.000000 4 C 3.080086 2.620049 1.435129 0.000000 5 C 4.459846 3.752659 2.309943 1.417565 0.000000 6 C 4.847420 3.732906 2.307122 2.301525 1.425593 7 C 3.918325 2.577528 1.431977 2.309609 2.303043 8 H 4.393044 2.903219 2.228491 3.347018 3.349076 9 H 5.907490 4.728356 3.349821 3.342546 2.234986 10 H 5.298789 4.756741 3.352835 2.228648 1.078802 11 H 2.904560 3.001388 2.249112 1.078303 2.223960 12 O 2.385355 1.218443 2.352641 3.698991 4.644289 13 H 1.088277 2.138392 3.467778 4.144184 5.502118 14 H 1.092387 2.168127 2.813429 2.940885 4.322352 15 H 1.094030 2.150633 2.887585 3.132917 4.498961 16 C 5.842008 5.129789 4.157156 3.874740 3.458439 17 C 4.982046 4.599091 3.877995 3.492681 3.572833 18 C 4.207989 3.767179 3.443812 3.561648 4.007771 19 C 4.756128 3.880208 3.485117 3.976528 4.160722 20 C 5.724369 4.748530 3.936695 4.153455 3.844107 21 H 6.483320 5.343733 4.483833 4.817587 4.306255 22 H 4.768912 3.781802 3.700467 4.518186 4.824526 23 H 3.688430 3.577569 3.644641 3.827209 4.588264 24 H 5.202906 5.096543 4.393620 3.705482 3.849242 25 H 6.682551 5.976941 4.850807 4.363058 3.643964 26 Fe 4.025011 3.151152 2.076719 2.083698 2.095019 6 7 8 9 10 6 C 0.000000 7 C 1.416484 0.000000 8 H 2.238884 1.077691 0.000000 9 H 1.078774 2.227792 2.700569 0.000000 10 H 2.236915 3.344516 4.358849 2.690602 0.000000 11 H 3.341784 3.354366 4.358014 4.347927 2.675837 12 O 4.288520 2.924879 2.785031 5.149138 5.700852 13 H 5.773695 4.707574 4.996883 6.807935 6.368105 14 H 4.921121 4.198654 4.813466 5.984023 5.035945 15 H 5.027390 4.242813 4.807935 6.089409 5.249319 16 C 3.507489 3.941535 4.497831 3.744053 3.663479 17 C 3.992347 4.160920 4.828986 4.548286 3.839484 18 C 4.165532 3.840996 4.305111 4.844552 4.590771 19 C 3.821374 3.376822 3.534837 4.305485 4.867091 20 C 3.388848 3.447975 3.680570 3.563510 4.354080 21 H 3.540886 3.667346 3.677206 3.417075 4.801812 22 H 4.287820 3.531775 3.388326 4.762350 5.652028 23 H 4.868295 4.349836 4.795493 5.666783 5.210546 24 H 4.586009 4.875532 5.661975 5.181833 3.894564 25 H 3.760276 4.516104 5.119046 3.771655 3.556988 26 Fe 2.092983 2.078052 2.828947 2.846766 2.853410 11 12 13 14 15 11 H 0.000000 12 O 4.198747 0.000000 13 H 3.978652 2.506852 0.000000 14 H 2.533651 3.149369 1.784775 0.000000 15 H 2.803061 3.050703 1.778470 1.760821 0.000000 16 C 4.383591 5.711246 6.616208 5.317799 6.445695 17 C 3.701328 5.324587 5.715512 4.275115 5.626689 18 C 3.838850 4.299889 4.757725 3.608255 5.051946 19 C 4.572275 4.081738 5.247986 4.447006 5.623166 20 C 4.865403 5.039243 6.372097 5.404042 6.443812 21 H 5.649221 5.475393 7.112887 6.286137 7.171933 22 H 5.157232 3.658323 5.077954 4.647365 5.708673 23 H 3.885207 4.117813 4.081272 2.992655 4.610276 24 H 3.624313 5.968660 5.970229 4.348207 5.733595 25 H 4.852665 6.609185 7.525483 6.148851 7.179849 26 Fe 2.840754 3.825080 4.871400 3.745207 4.564902 16 17 18 19 20 16 C 0.000000 17 C 1.423518 0.000000 18 C 2.301402 1.422311 0.000000 19 C 2.303077 2.304430 1.424452 0.000000 20 C 1.424229 2.304061 2.301956 1.422106 0.000000 21 H 2.234911 3.346080 3.344719 2.233927 1.078701 22 H 3.346178 3.345450 2.233794 1.078598 2.235735 23 H 3.344396 2.234497 1.078779 2.234348 3.343872 24 H 2.235240 1.078727 2.234175 3.346996 3.346689 25 H 1.078778 2.234835 3.343922 3.345438 2.235676 26 Fe 2.082217 2.087214 2.081306 2.075140 2.075497 21 22 23 24 25 21 H 0.000000 22 H 2.693898 0.000000 23 H 4.353109 2.687070 0.000000 24 H 4.355220 4.354137 2.691781 0.000000 25 H 2.691192 4.355456 4.353712 2.691704 0.000000 26 Fe 2.823894 2.817630 2.837893 2.846460 2.838141 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.068483 -0.978844 -1.052909 2 6 0 2.429605 -0.435853 0.210893 3 6 0 1.381970 0.598302 0.066237 4 6 0 0.835235 1.140372 -1.144893 5 6 0 -0.169322 2.077352 -0.795004 6 6 0 -0.253097 2.126239 0.627285 7 6 0 0.694563 1.217665 1.159132 8 1 0 0.873932 0.998188 2.198879 9 1 0 -0.941640 2.729072 1.198472 10 1 0 -0.777761 2.640037 -1.485658 11 1 0 1.121597 0.876325 -2.150385 12 8 0 2.784233 -0.823249 1.310332 13 1 0 3.736295 -1.798141 -0.793823 14 1 0 2.314148 -1.325301 -1.763019 15 1 0 3.642854 -0.190096 -1.547757 16 6 0 -2.674308 -0.248246 -0.268281 17 6 0 -1.911465 -1.016522 -1.192524 18 6 0 -1.008843 -1.826211 -0.449122 19 6 0 -1.212940 -1.559785 0.935228 20 6 0 -2.242454 -0.585045 1.046442 21 1 0 -2.610547 -0.152871 1.963683 22 1 0 -0.654204 -1.992485 1.750064 23 1 0 -0.282029 -2.509060 -0.860488 24 1 0 -1.990637 -0.977294 -2.267627 25 1 0 -3.431706 0.477365 -0.520470 26 26 0 -0.649951 0.182835 -0.040747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1204233 0.6229366 0.5381128 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.4751606988 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.06D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001351 -0.000434 -0.000082 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) = -1803.60868875 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006986 -0.000042220 0.000157093 2 6 -0.000445375 0.000249740 0.000442058 3 6 0.000266188 -0.000334969 -0.000202576 4 6 0.001036545 0.001071573 -0.000881723 5 6 -0.000316757 -0.000116371 0.000256521 6 6 -0.000403378 -0.000071410 -0.000730165 7 6 0.000342668 0.000016266 -0.000457123 8 1 0.000030999 -0.000003496 0.000026043 9 1 0.000037981 0.000065227 0.000020465 10 1 0.000029213 0.000024107 0.000013999 11 1 -0.000231501 -0.000142118 -0.000105432 12 8 0.000986177 -0.000158848 -0.000450361 13 1 0.000039016 0.000016466 0.000082118 14 1 -0.000050747 0.000019784 0.000092680 15 1 -0.000009600 -0.000006637 0.000060317 16 6 0.000203550 0.000015762 -0.000131408 17 6 0.000099607 -0.000015435 -0.000183273 18 6 0.000137427 0.000162889 0.000073982 19 6 -0.000024434 0.000187802 -0.000366773 20 6 0.000764131 0.000851049 -0.001142714 21 1 -0.000074100 -0.000066736 -0.000009806 22 1 0.000025232 0.000049896 0.000150576 23 1 -0.000042312 0.000047522 0.000013834 24 1 0.000064415 -0.000041595 0.000025182 25 1 -0.000029227 -0.000068769 0.000014638 26 26 -0.002442704 -0.001709478 0.003231847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003231847 RMS 0.000605077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088782 RMS 0.000144510 Search for a local minimum. Step number 13 out of a maximum of 156 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 DE= -2.03D-05 DEPred=-1.55D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 1.1689D+00 1.2817D-01 Trust test= 1.31D+00 RLast= 4.27D-02 DXMaxT set to 6.95D-01 ITU= 1 1 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00231 0.00289 0.00571 0.01163 0.01769 Eigenvalues --- 0.01792 0.01815 0.02975 0.03187 0.03189 Eigenvalues --- 0.03282 0.03374 0.03570 0.03679 0.03781 Eigenvalues --- 0.03805 0.03887 0.04262 0.04718 0.04941 Eigenvalues --- 0.05102 0.05181 0.05541 0.05759 0.06175 Eigenvalues --- 0.07032 0.07212 0.07989 0.08558 0.10512 Eigenvalues --- 0.12004 0.12419 0.12864 0.14638 0.15907 Eigenvalues --- 0.15967 0.16001 0.16006 0.16096 0.16393 Eigenvalues --- 0.17585 0.17613 0.19445 0.19986 0.24184 Eigenvalues --- 0.25068 0.25278 0.28601 0.29714 0.31718 Eigenvalues --- 0.31892 0.34026 0.34801 0.34825 0.34907 Eigenvalues --- 0.35140 0.35980 0.36147 0.36151 0.36152 Eigenvalues --- 0.36152 0.36153 0.36153 0.36156 0.36175 Eigenvalues --- 0.36220 0.36260 0.37476 0.39921 0.42294 Eigenvalues --- 0.57119 1.10215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-2.55145257D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30442 0.16593 -0.31725 -0.19306 0.00305 RFO-DIIS coefs: 0.03690 Iteration 1 RMS(Cart)= 0.00218698 RMS(Int)= 0.00002922 Iteration 2 RMS(Cart)= 0.00001475 RMS(Int)= 0.00002710 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86604 -0.00038 0.00157 -0.00119 0.00037 2.86641 R2 2.05655 -0.00006 0.00022 -0.00018 0.00004 2.05659 R3 2.06431 -0.00006 0.00012 -0.00015 -0.00002 2.06429 R4 2.06742 -0.00001 0.00000 -0.00001 -0.00001 2.06741 R5 2.79522 -0.00065 0.00189 -0.00167 0.00022 2.79545 R6 2.30252 -0.00109 0.00190 -0.00126 0.00064 2.30316 R7 2.71200 -0.00044 0.00286 -0.00162 0.00133 2.71333 R8 2.70604 -0.00062 0.00089 -0.00108 -0.00021 2.70584 R9 3.92443 0.00005 0.00023 0.00078 0.00100 3.92543 R10 2.67881 -0.00030 -0.00001 -0.00028 -0.00028 2.67853 R11 2.03770 0.00007 -0.00042 0.00024 -0.00017 2.03753 R12 3.93762 0.00006 -0.00248 0.00126 -0.00127 3.93635 R13 2.69398 -0.00051 0.00192 -0.00124 0.00069 2.69467 R14 2.03864 0.00003 -0.00005 0.00005 0.00000 2.03864 R15 2.67677 -0.00052 0.00191 -0.00120 0.00071 2.67748 R16 2.03859 0.00004 -0.00036 0.00021 -0.00014 2.03844 R17 2.03654 -0.00001 0.00007 -0.00004 0.00004 2.03658 R18 2.69006 -0.00000 -0.00052 0.00024 -0.00031 2.68975 R19 2.69140 0.00016 -0.00131 0.00067 -0.00070 2.69071 R20 2.03859 -0.00002 0.00005 -0.00006 -0.00001 2.03859 R21 3.93482 -0.00006 0.00340 -0.00131 0.00213 3.93695 R22 2.68778 0.00000 -0.00055 0.00017 -0.00037 2.68741 R23 2.03850 0.00002 0.00004 0.00001 0.00005 2.03855 R24 3.94426 0.00006 0.00235 -0.00032 0.00204 3.94630 R25 2.69182 -0.00006 0.00016 -0.00019 0.00001 2.69183 R26 2.03860 0.00001 -0.00011 0.00007 -0.00005 2.03855 R27 3.93310 0.00017 0.00101 0.00089 0.00187 3.93497 R28 2.68739 -0.00006 0.00004 -0.00008 -0.00002 2.68737 R29 2.03825 0.00001 0.00003 -0.00002 0.00001 2.03827 R30 3.92145 0.00024 -0.00006 0.00136 0.00129 3.92273 R31 2.03845 -0.00001 0.00004 -0.00001 0.00003 2.03848 R32 3.92212 0.00004 0.00219 -0.00043 0.00177 3.92389 A1 1.90672 -0.00007 0.00010 -0.00042 -0.00032 1.90640 A2 1.94373 -0.00008 0.00079 -0.00040 0.00039 1.94412 A3 1.91766 -0.00005 0.00029 -0.00027 0.00001 1.91767 A4 1.91743 0.00006 -0.00015 0.00012 -0.00003 1.91741 A5 1.90528 0.00006 -0.00085 0.00049 -0.00036 1.90492 A6 1.87252 0.00009 -0.00022 0.00051 0.00029 1.87281 A7 2.05688 0.00011 0.00033 0.00012 0.00045 2.05733 A8 2.11235 0.00006 -0.00083 0.00037 -0.00046 2.11189 A9 2.11376 -0.00017 0.00056 -0.00054 0.00002 2.11377 A10 2.23500 -0.00005 -0.00405 0.00124 -0.00286 2.23214 A11 2.17457 -0.00001 0.00404 -0.00138 0.00265 2.17722 A12 2.16295 0.00009 -0.00126 0.00072 -0.00056 2.16239 A13 1.87322 0.00006 -0.00006 0.00017 0.00014 1.87336 A14 1.21980 -0.00015 0.00037 -0.00064 -0.00026 1.21953 A15 1.88739 -0.00003 -0.00019 0.00004 -0.00021 1.88718 A16 2.20591 -0.00007 -0.00182 -0.00021 -0.00198 2.20393 A17 2.18978 0.00010 0.00209 0.00017 0.00224 2.19202 A18 1.23222 -0.00015 0.00035 -0.00028 0.00005 1.23227 A19 2.17837 0.00013 0.00311 0.00019 0.00330 2.18167 A20 1.88658 -0.00013 0.00053 -0.00037 0.00019 1.88677 A21 2.19742 0.00008 0.00032 0.00018 0.00049 2.19790 A22 2.19900 0.00004 -0.00084 0.00018 -0.00067 2.19833 A23 1.88945 0.00014 -0.00038 0.00029 -0.00007 1.88938 A24 2.19558 -0.00009 0.00042 -0.00034 0.00007 2.19565 A25 2.19771 -0.00005 -0.00004 0.00003 -0.00002 2.19769 A26 1.88813 -0.00004 0.00006 -0.00012 -0.00006 1.88806 A27 2.17530 0.00006 0.00044 0.00014 0.00059 2.17589 A28 2.21960 -0.00002 -0.00052 -0.00001 -0.00051 2.21909 A29 1.88518 -0.00003 -0.00021 0.00003 -0.00017 1.88501 A30 2.19873 -0.00001 -0.00028 0.00013 -0.00014 2.19859 A31 2.19907 0.00004 0.00049 -0.00017 0.00032 2.19938 A32 2.17593 -0.00008 0.00040 -0.00071 -0.00030 2.17563 A33 1.88385 -0.00004 0.00064 -0.00029 0.00034 1.88419 A34 2.19954 -0.00005 0.00056 -0.00036 0.00019 2.19973 A35 2.19962 0.00009 -0.00116 0.00064 -0.00051 2.19911 A36 2.18149 -0.00004 0.00110 -0.00060 0.00050 2.18199 A37 1.88657 0.00009 -0.00061 0.00034 -0.00026 1.88631 A38 2.20012 -0.00006 -0.00060 0.00015 -0.00046 2.19967 A39 2.19631 -0.00003 0.00123 -0.00049 0.00074 2.19705 A40 2.17688 0.00002 0.00044 0.00017 0.00060 2.17747 A41 1.88381 -0.00003 -0.00010 0.00003 -0.00012 1.88369 A42 2.19560 0.00004 -0.00216 0.00107 -0.00111 2.19449 A43 2.20297 -0.00002 0.00233 -0.00111 0.00127 2.20425 A44 2.15514 0.00004 0.00009 0.00028 0.00036 2.15550 A45 1.88537 0.00001 0.00028 -0.00011 0.00021 1.88557 A46 2.19781 -0.00002 0.00136 -0.00031 0.00107 2.19887 A47 2.19955 0.00001 -0.00166 0.00041 -0.00130 2.19826 A48 2.16399 -0.00005 -0.00060 -0.00032 -0.00092 2.16308 A49 2.39609 -0.00006 0.00215 -0.00070 0.00146 2.39756 A50 1.95189 0.00010 0.00148 0.00023 0.00172 1.95362 A51 1.99240 0.00015 0.00032 0.00084 0.00122 1.99362 A52 2.49438 0.00012 -0.00048 0.00077 0.00045 2.49483 A53 2.38940 -0.00005 -0.00001 -0.00050 -0.00052 2.38888 A54 1.98498 -0.00004 -0.00036 -0.00061 -0.00100 1.98398 A55 2.05163 0.00002 -0.00110 -0.00009 -0.00121 2.05042 A56 2.54721 -0.00001 -0.00060 0.00002 -0.00057 2.54664 A57 3.03651 0.00005 0.00086 0.00009 0.00090 3.03741 A58 1.17133 -0.00004 -0.00070 0.00003 -0.00068 1.17065 A59 1.17426 -0.00000 -0.00075 0.00009 -0.00066 1.17360 A60 1.17344 -0.00002 -0.00078 -0.00001 -0.00078 1.17266 A61 1.17311 0.00001 -0.00132 0.00036 -0.00097 1.17214 A62 1.17379 -0.00008 -0.00054 -0.00013 -0.00068 1.17311 A63 3.16666 0.00015 -0.00043 0.00093 0.00057 3.16723 A64 3.19923 0.00009 -0.00173 0.00069 -0.00099 3.19824 D1 -3.03767 -0.00002 0.00351 -0.00312 0.00039 -3.03728 D2 0.12498 0.00003 0.00061 -0.00065 -0.00004 0.12494 D3 -0.91649 -0.00005 0.00390 -0.00350 0.00040 -0.91609 D4 2.24616 -0.00000 0.00100 -0.00103 -0.00003 2.24613 D5 1.15579 -0.00002 0.00431 -0.00329 0.00102 1.15681 D6 -1.96475 0.00003 0.00141 -0.00082 0.00059 -1.96416 D7 0.04505 -0.00001 -0.00062 0.00055 -0.00007 0.04498 D8 -3.13080 -0.00003 -0.00422 0.00135 -0.00288 -3.13367 D9 1.62106 0.00013 -0.00650 0.00265 -0.00385 1.61721 D10 -3.11762 -0.00005 0.00226 -0.00191 0.00036 -3.11726 D11 -0.01028 -0.00008 -0.00134 -0.00111 -0.00245 -0.01273 D12 -1.54161 0.00008 -0.00362 0.00019 -0.00342 -1.54504 D13 3.11325 0.00003 -0.00189 0.00099 -0.00086 3.11239 D14 -0.01349 -0.00004 -0.00687 0.00093 -0.00591 -0.01940 D15 0.00120 0.00006 0.00116 0.00033 0.00150 0.00270 D16 -3.12554 -0.00001 -0.00382 0.00027 -0.00355 -3.12909 D17 -3.11673 0.00000 0.00161 -0.00089 0.00074 -3.11599 D18 0.00658 -0.00001 0.00237 -0.00040 0.00199 0.00856 D19 -0.00339 -0.00002 -0.00143 -0.00021 -0.00165 -0.00504 D20 3.11991 -0.00003 -0.00067 0.00029 -0.00040 3.11952 D21 -1.05720 0.00002 0.00008 -0.00032 -0.00023 -1.05743 D22 2.06610 0.00001 0.00084 0.00017 0.00102 2.06713 D23 -0.94473 -0.00019 0.00287 -0.00296 -0.00007 -0.94480 D24 -0.27558 -0.00006 0.00243 -0.00219 0.00026 -0.27533 D25 0.48616 -0.00009 0.00281 -0.00233 0.00046 0.48662 D26 1.13383 -0.00005 0.00344 -0.00197 0.00141 1.13523 D27 -3.01889 -0.00008 -0.00227 -0.00090 -0.00314 -3.02203 D28 -2.34974 0.00004 -0.00271 -0.00012 -0.00282 -2.35256 D29 -1.58800 0.00002 -0.00232 -0.00026 -0.00261 -1.59061 D30 -0.94033 0.00006 -0.00169 0.00010 -0.00167 -0.94200 D31 0.00143 -0.00007 -0.00045 -0.00032 -0.00079 0.00065 D32 -3.12034 -0.00001 -0.00188 0.00057 -0.00132 -3.12165 D33 3.12835 -0.00000 0.00443 -0.00027 0.00418 3.13252 D34 0.00658 0.00006 0.00301 0.00062 0.00364 0.01022 D35 1.04288 -0.00007 0.00041 -0.00033 0.00008 1.04296 D36 -2.07889 -0.00001 -0.00102 0.00056 -0.00045 -2.07934 D37 1.11683 -0.00003 -0.00117 -0.00003 -0.00122 1.11561 D38 1.83007 -0.00006 -0.00272 -0.00010 -0.00279 1.82728 D39 2.60300 -0.00009 -0.00346 -0.00029 -0.00372 2.59928 D40 -2.98699 -0.00016 -0.00473 -0.00099 -0.00580 -2.99279 D41 0.12411 0.00021 0.01285 0.00205 0.01487 0.13898 D42 -0.98261 -0.00006 -0.00391 -0.00007 -0.00399 -0.98661 D43 -0.26937 -0.00009 -0.00546 -0.00014 -0.00556 -0.27493 D44 0.50356 -0.00012 -0.00619 -0.00033 -0.00649 0.49707 D45 1.19675 -0.00020 -0.00747 -0.00103 -0.00857 1.18818 D46 -1.97533 0.00018 0.01012 0.00200 0.01210 -1.96323 D47 -0.00356 0.00006 -0.00044 0.00019 -0.00024 -0.00379 D48 -3.11459 0.00006 -0.00039 0.00080 0.00042 -3.11417 D49 3.11819 0.00000 0.00100 -0.00070 0.00031 3.11850 D50 0.00716 -0.00000 0.00105 -0.00009 0.00096 0.00813 D51 0.00430 -0.00003 0.00116 0.00001 0.00118 0.00548 D52 -3.11841 -0.00002 0.00036 -0.00050 -0.00013 -3.11854 D53 3.11528 -0.00002 0.00112 -0.00061 0.00052 3.11581 D54 -0.00742 -0.00001 0.00033 -0.00112 -0.00078 -0.00821 D55 -0.00069 0.00000 -0.00039 0.00015 -0.00024 -0.00093 D56 -3.12324 0.00001 -0.00192 0.00074 -0.00118 -3.12443 D57 3.11985 -0.00001 0.00021 -0.00029 -0.00009 3.11976 D58 -0.00271 -0.00001 -0.00132 0.00030 -0.00103 -0.00374 D59 0.00078 0.00001 0.00060 -0.00026 0.00036 0.00113 D60 3.11137 -0.00002 -0.00013 -0.00033 -0.00046 3.11091 D61 -3.11975 0.00003 0.00002 0.00018 0.00020 -3.11955 D62 -0.00916 -0.00000 -0.00071 0.00010 -0.00061 -0.00977 D63 -0.90308 -0.00004 -0.00160 -0.00048 -0.00206 -0.90514 D64 -2.76145 -0.00004 0.00077 -0.00044 0.00032 -2.76113 D65 2.75992 0.00002 0.00057 -0.00014 0.00042 2.76034 D66 0.00034 -0.00001 0.00003 0.00002 0.00004 0.00038 D67 -3.12177 -0.00001 -0.00132 0.00018 -0.00114 -3.12291 D68 3.12289 -0.00002 0.00159 -0.00059 0.00099 3.12388 D69 0.00078 -0.00002 0.00024 -0.00043 -0.00019 0.00059 D70 -0.98886 0.00016 0.00027 0.00078 0.00107 -0.98779 D71 -0.26758 -0.00007 0.00021 -0.00051 -0.00029 -0.26787 D72 -2.76067 -0.00006 0.00095 -0.00060 0.00035 -2.76032 D73 2.76105 -0.00002 0.00081 -0.00042 0.00037 2.76142 D74 0.00014 0.00002 0.00034 -0.00018 0.00018 0.00032 D75 -3.10044 0.00000 -0.00144 0.00026 -0.00118 -3.10161 D76 3.12231 0.00002 0.00166 -0.00033 0.00134 3.12364 D77 0.02173 0.00000 -0.00013 0.00011 -0.00002 0.02171 D78 -0.31746 0.00012 -0.00243 0.00145 -0.00093 -0.31840 D79 0.45401 0.00001 -0.00079 0.00081 0.00003 0.45404 D80 2.76405 -0.00005 -0.00091 0.00026 -0.00066 2.76339 D81 -2.75761 0.00002 -0.00166 0.00066 -0.00104 -2.75865 D82 -0.00057 -0.00002 -0.00058 0.00027 -0.00033 -0.00090 D83 -3.11112 0.00001 0.00009 0.00036 0.00043 -3.11069 D84 3.09979 -0.00000 0.00106 -0.00011 0.00096 3.10075 D85 -0.01076 0.00003 0.00173 -0.00001 0.00173 -0.00904 D86 0.43158 0.00009 -0.00435 0.00194 -0.00238 0.42921 D87 1.02715 0.00011 -0.00054 0.00215 0.00169 1.02884 D88 -2.76764 0.00000 -0.00261 0.00126 -0.00139 -2.76903 D89 2.75709 0.00000 -0.00213 0.00104 -0.00112 2.75597 D90 1.07908 0.00002 -0.00386 0.00052 -0.00327 1.07581 D91 -1.01022 -0.00026 -0.01780 -0.00175 -0.01952 -1.02974 D92 -2.76083 0.00003 -0.00206 0.00048 -0.00160 -2.76242 D93 2.76428 0.00005 -0.00187 0.00052 -0.00137 2.76291 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.010378 0.001800 NO RMS Displacement 0.002200 0.001200 NO Predicted change in Energy=-9.325624D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052180 -0.313839 -0.056210 2 6 0 -0.058913 -0.056092 1.438553 3 6 0 1.244652 0.012538 2.134467 4 6 0 2.557033 -0.086193 1.560425 5 6 0 3.506534 0.073690 2.600597 6 6 0 2.797074 0.270924 3.821712 7 6 0 1.409125 0.238513 3.538792 8 1 0 0.599359 0.374758 4.236773 9 1 0 3.241853 0.446136 4.788697 10 1 0 4.579125 0.066853 2.485194 11 1 0 2.787613 -0.244376 0.519102 12 8 0 -1.106189 0.068421 2.049400 13 1 0 -1.067669 -0.231161 -0.438757 14 1 0 0.599709 0.389815 -0.578894 15 1 0 0.326564 -1.320097 -0.258412 16 6 0 3.399094 3.529046 2.671617 17 6 0 3.014087 3.366642 1.310980 18 6 0 1.593443 3.328271 1.258909 19 6 0 1.098522 3.467430 2.587352 20 6 0 2.214796 3.592177 3.459544 21 1 0 2.172140 3.685777 4.533345 22 1 0 0.060355 3.441481 2.878767 23 1 0 0.994281 3.197969 0.371366 24 1 0 3.682240 3.271036 0.469467 25 1 0 4.411018 3.574888 3.042643 26 26 0 2.294475 1.775798 2.456551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516838 0.000000 3 C 2.566586 1.479287 0.000000 4 C 3.077876 2.618956 1.435832 0.000000 5 C 4.457942 3.752279 2.310221 1.417418 0.000000 6 C 4.847522 3.734039 2.307286 2.301863 1.425958 7 C 3.919763 2.579327 1.431867 2.310208 2.303583 8 H 4.396405 2.906715 2.228743 3.347806 3.349534 9 H 5.907736 4.729773 3.349889 3.342768 2.235298 10 H 5.296475 4.756255 3.353307 2.228784 1.078803 11 H 2.898316 2.997257 2.248585 1.078212 2.225002 12 O 2.385509 1.218780 2.353043 3.698945 4.645541 13 H 1.088299 2.138348 3.468098 4.142005 5.500358 14 H 1.092376 2.168573 2.814360 2.938433 4.319575 15 H 1.094024 2.150812 2.888715 3.131401 4.497642 16 C 5.841241 5.131421 4.158844 3.874761 3.457756 17 C 4.981681 4.601599 3.880599 3.491875 3.570595 18 C 4.207444 3.770473 3.447078 3.560616 4.006537 19 C 4.755053 3.882602 3.487512 3.976188 4.161270 20 C 5.723344 4.750161 3.938378 4.153816 3.845274 21 H 6.481399 5.343867 4.484142 4.818107 4.308514 22 H 4.767513 3.784370 3.703268 4.518397 4.826546 23 H 3.689268 3.582879 3.649409 3.826458 4.587157 24 H 5.203226 5.099523 4.396802 3.705033 3.846507 25 H 6.681708 5.978077 4.851906 4.363227 3.643060 26 Fe 4.023349 3.151281 2.077246 2.083024 2.094518 6 7 8 9 10 6 C 0.000000 7 C 1.416861 0.000000 8 H 2.238974 1.077712 0.000000 9 H 1.078698 2.228063 2.700461 0.000000 10 H 2.236880 3.344911 4.359056 2.690405 0.000000 11 H 3.342582 3.354390 4.358080 4.348860 2.678039 12 O 4.291568 2.928143 2.790580 5.152852 5.701991 13 H 5.774073 4.709140 5.000671 6.808597 6.365892 14 H 4.920151 4.199212 4.815691 5.982904 5.032762 15 H 5.028138 4.244992 4.811823 6.090304 5.247407 16 C 3.507208 3.942027 4.498640 3.743139 3.662514 17 C 3.991785 4.162240 4.831413 4.547060 3.836239 18 C 4.167020 3.844274 4.310350 4.845964 4.588564 19 C 3.824445 3.380475 3.540392 4.309061 4.867130 20 C 3.391303 3.449992 3.683138 3.566381 4.355148 21 H 3.543753 3.668099 3.677559 3.421223 4.804697 22 H 4.293159 3.537487 3.396983 4.768843 5.653521 23 H 4.870580 4.354660 4.802901 5.668949 5.208000 24 H 4.584947 4.876884 5.664378 5.179745 3.890289 25 H 3.758716 4.515409 5.118156 3.768918 3.556025 26 Fe 2.093064 2.078060 2.829403 2.846829 2.853233 11 12 13 14 15 11 H 0.000000 12 O 4.195395 0.000000 13 H 3.972514 2.506424 0.000000 14 H 2.528778 3.149812 1.784768 0.000000 15 H 2.796152 3.050698 1.778255 1.760998 0.000000 16 C 4.387020 5.714950 6.615555 5.315746 6.445130 17 C 3.703757 5.329184 5.715462 4.273447 5.625948 18 C 3.838902 4.305754 4.757431 3.605490 5.051196 19 C 4.572548 4.086980 5.246837 4.443608 5.622696 20 C 4.867593 5.043244 6.370969 5.401168 6.443528 21 H 5.651465 5.477470 7.110595 6.282587 7.171182 22 H 5.156694 3.664179 5.076091 4.643166 5.708361 23 H 3.884277 4.125754 4.082508 2.990722 4.610357 24 H 3.627802 5.973440 5.970921 4.347700 5.733138 25 H 4.857003 6.612217 7.524770 6.147056 7.179179 26 Fe 2.842181 3.826934 4.869775 3.742608 4.563799 16 17 18 19 20 16 C 0.000000 17 C 1.423355 0.000000 18 C 2.301397 1.422116 0.000000 19 C 2.302940 2.304057 1.424456 0.000000 20 C 1.423860 2.303489 2.301851 1.422093 0.000000 21 H 2.235176 3.345797 3.344342 2.233208 1.078716 22 H 3.346306 3.344861 2.233185 1.078604 2.236433 23 H 3.344233 2.234042 1.078753 2.234742 3.343935 24 H 2.235219 1.078755 2.233733 3.346581 3.346204 25 H 1.078773 2.234600 3.343838 3.345365 2.235508 26 Fe 2.083343 2.088292 2.082298 2.075821 2.076434 21 22 23 24 25 21 H 0.000000 22 H 2.693871 0.000000 23 H 4.352858 2.686741 0.000000 24 H 4.355171 4.353370 2.690741 0.000000 25 H 2.692037 4.355792 4.353376 2.691594 0.000000 26 Fe 2.824191 2.818521 2.839203 2.847829 2.839011 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.066014 -0.981844 -1.053339 2 6 0 2.430557 -0.435684 0.211058 3 6 0 1.383129 0.598997 0.067466 4 6 0 0.835623 1.137144 -1.145897 5 6 0 -0.168708 2.075102 -0.798581 6 6 0 -0.252675 2.128075 0.623916 7 6 0 0.694864 1.220403 1.158516 8 1 0 0.873760 1.004196 2.199051 9 1 0 -0.941374 2.732281 1.193317 10 1 0 -0.777017 2.636550 -1.490357 11 1 0 1.126059 0.871480 -2.149695 12 8 0 2.787802 -0.821788 1.310478 13 1 0 3.733534 -1.801291 -0.793880 14 1 0 2.309991 -1.329012 -1.761285 15 1 0 3.640555 -0.194826 -1.550726 16 6 0 -2.675105 -0.246720 -0.266418 17 6 0 -1.913642 -1.015219 -1.191363 18 6 0 -1.011342 -1.826228 -0.449385 19 6 0 -1.214333 -1.560376 0.935242 20 6 0 -2.243004 -0.584881 1.047474 21 1 0 -2.609082 -0.153328 1.965830 22 1 0 -0.655536 -1.995470 1.748768 23 1 0 -0.286389 -2.510103 -0.862258 24 1 0 -1.993823 -0.976129 -2.266423 25 1 0 -3.431851 0.479783 -0.517974 26 26 0 -0.649212 0.182983 -0.039629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1202545 0.6225872 0.5378444 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.2612618636 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.06D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000463 -0.000174 0.000204 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) = -1803.60869889 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004228 -0.000068602 0.000238541 2 6 -0.000868619 0.000375066 0.000876836 3 6 0.000647229 -0.000178952 -0.000733437 4 6 0.000460869 0.000801201 -0.000498412 5 6 -0.000346490 -0.000158155 0.000529218 6 6 -0.000590117 -0.000036936 -0.001114953 7 6 0.000462142 -0.000086460 -0.000391194 8 1 0.000018174 0.000010260 -0.000003738 9 1 0.000062476 0.000081744 0.000058279 10 1 0.000028873 0.000046775 -0.000025410 11 1 -0.000030982 0.000015963 -0.000121941 12 8 0.001384740 -0.000224663 -0.000656737 13 1 0.000051897 0.000031160 0.000100375 14 1 -0.000052022 0.000010962 0.000109241 15 1 0.000013834 -0.000004331 0.000054990 16 6 0.000292145 -0.000063714 -0.000163702 17 6 0.000156123 -0.000081880 -0.000326682 18 6 0.000165963 0.000141913 0.000161730 19 6 -0.000116449 0.000148183 -0.000563695 20 6 0.000374156 0.000712363 -0.000879529 21 1 0.000035025 -0.000031941 -0.000011524 22 1 0.000066070 0.000046543 0.000278999 23 1 -0.000094584 0.000015745 0.000037236 24 1 0.000090335 -0.000093014 0.000064854 25 1 -0.000035508 -0.000070707 0.000033084 26 26 -0.002171051 -0.001338525 0.002947570 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947570 RMS 0.000578410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001541408 RMS 0.000187271 Search for a local minimum. Step number 14 out of a maximum of 156 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 DE= -1.01D-05 DEPred=-9.33D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 1.1689D+00 1.0689D-01 Trust test= 1.09D+00 RLast= 3.56D-02 DXMaxT set to 6.95D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00231 0.00286 0.00515 0.01088 0.01765 Eigenvalues --- 0.01791 0.01818 0.02933 0.03183 0.03187 Eigenvalues --- 0.03220 0.03438 0.03570 0.03694 0.03781 Eigenvalues --- 0.03805 0.03890 0.04199 0.04731 0.04937 Eigenvalues --- 0.05092 0.05202 0.05542 0.05725 0.06208 Eigenvalues --- 0.07022 0.07212 0.08078 0.08356 0.10919 Eigenvalues --- 0.12068 0.12411 0.13222 0.14795 0.15899 Eigenvalues --- 0.15981 0.16003 0.16011 0.16078 0.16396 Eigenvalues --- 0.17595 0.17614 0.19442 0.20051 0.24327 Eigenvalues --- 0.25040 0.25220 0.28590 0.29734 0.31742 Eigenvalues --- 0.31887 0.33830 0.34800 0.34825 0.34899 Eigenvalues --- 0.35068 0.35990 0.36150 0.36151 0.36152 Eigenvalues --- 0.36152 0.36153 0.36154 0.36157 0.36170 Eigenvalues --- 0.36235 0.36262 0.37455 0.40099 0.42315 Eigenvalues --- 0.55308 1.00338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-2.14314032D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.62956 -2.00000 0.09043 0.26690 0.04920 RFO-DIIS coefs: -0.00743 -0.02867 Iteration 1 RMS(Cart)= 0.00324102 RMS(Int)= 0.00005768 Iteration 2 RMS(Cart)= 0.00004627 RMS(Int)= 0.00005045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86641 -0.00049 -0.00027 -0.00038 -0.00065 2.86576 R2 2.05659 -0.00008 -0.00005 -0.00006 -0.00011 2.05648 R3 2.06429 -0.00008 -0.00012 -0.00004 -0.00016 2.06414 R4 2.06741 -0.00000 0.00000 -0.00005 -0.00004 2.06736 R5 2.79545 -0.00081 -0.00067 -0.00040 -0.00107 2.79437 R6 2.30316 -0.00154 -0.00015 -0.00046 -0.00061 2.30255 R7 2.71333 -0.00059 0.00042 -0.00066 -0.00038 2.71295 R8 2.70584 -0.00071 -0.00073 -0.00031 -0.00102 2.70481 R9 3.92543 -0.00006 0.00014 0.00066 0.00084 3.92627 R10 2.67853 -0.00031 -0.00029 -0.00008 -0.00039 2.67814 R11 2.03753 0.00011 -0.00002 0.00008 0.00006 2.03759 R12 3.93635 -0.00007 -0.00147 0.00024 -0.00117 3.93518 R13 2.69467 -0.00071 -0.00016 -0.00039 -0.00057 2.69410 R14 2.03864 0.00003 0.00003 0.00004 0.00007 2.03871 R15 2.67748 -0.00072 -0.00010 -0.00037 -0.00047 2.67701 R16 2.03844 0.00009 0.00001 0.00006 0.00007 2.03851 R17 2.03658 -0.00001 0.00002 -0.00002 -0.00000 2.03658 R18 2.68975 0.00005 -0.00013 0.00007 -0.00003 2.68972 R19 2.69071 0.00025 -0.00032 0.00041 0.00025 2.69095 R20 2.03859 -0.00002 -0.00003 -0.00002 -0.00006 2.03853 R21 3.93695 -0.00012 0.00138 -0.00062 0.00066 3.93761 R22 2.68741 0.00006 -0.00015 0.00005 -0.00013 2.68728 R23 2.03855 0.00001 0.00004 0.00002 0.00006 2.03861 R24 3.94630 -0.00002 0.00132 -0.00004 0.00128 3.94758 R25 2.69183 -0.00008 -0.00003 -0.00023 -0.00031 2.69153 R26 2.03855 0.00002 -0.00000 0.00002 0.00001 2.03856 R27 3.93497 0.00009 0.00153 0.00115 0.00273 3.93770 R28 2.68737 -0.00005 -0.00004 -0.00011 -0.00017 2.68719 R29 2.03827 0.00001 -0.00000 0.00004 0.00003 2.03830 R30 3.92273 0.00024 0.00157 0.00126 0.00284 3.92557 R31 2.03848 -0.00002 0.00002 -0.00003 -0.00001 2.03846 R32 3.92389 0.00006 0.00158 0.00035 0.00189 3.92578 A1 1.90640 -0.00009 -0.00050 -0.00006 -0.00056 1.90584 A2 1.94412 -0.00010 0.00023 -0.00035 -0.00012 1.94400 A3 1.91767 -0.00003 -0.00014 -0.00003 -0.00017 1.91750 A4 1.91741 0.00007 0.00007 -0.00002 0.00005 1.91746 A5 1.90492 0.00008 -0.00010 0.00026 0.00015 1.90507 A6 1.87281 0.00008 0.00046 0.00022 0.00067 1.87348 A7 2.05733 0.00008 0.00044 0.00020 0.00063 2.05796 A8 2.11189 0.00010 -0.00023 -0.00001 -0.00024 2.11165 A9 2.11377 -0.00018 -0.00024 -0.00019 -0.00042 2.11335 A10 2.23214 0.00006 -0.00172 0.00077 -0.00090 2.23123 A11 2.17722 -0.00012 0.00147 -0.00091 0.00057 2.17779 A12 2.16239 0.00008 -0.00045 0.00047 0.00002 2.16241 A13 1.87336 0.00006 0.00019 0.00016 0.00030 1.87366 A14 1.21953 -0.00013 -0.00012 -0.00017 -0.00030 1.21923 A15 1.88718 -0.00003 -0.00024 0.00005 -0.00010 1.88708 A16 2.20393 -0.00004 -0.00138 -0.00067 -0.00213 2.20180 A17 2.19202 0.00007 0.00164 0.00063 0.00227 2.19430 A18 1.23227 -0.00015 0.00020 -0.00000 0.00023 1.23250 A19 2.18167 0.00006 0.00236 0.00056 0.00292 2.18459 A20 1.88677 -0.00019 0.00001 -0.00023 -0.00027 1.88651 A21 2.19790 0.00008 0.00042 0.00010 0.00054 2.19844 A22 2.19833 0.00011 -0.00043 0.00012 -0.00029 2.19804 A23 1.88938 0.00023 0.00013 0.00023 0.00034 1.88971 A24 2.19565 -0.00014 -0.00010 -0.00024 -0.00033 2.19532 A25 2.19769 -0.00009 -0.00004 0.00001 -0.00002 2.19767 A26 1.88806 -0.00007 -0.00008 -0.00021 -0.00027 1.88779 A27 2.17589 0.00005 0.00052 0.00019 0.00069 2.17658 A28 2.21909 0.00003 -0.00040 0.00003 -0.00039 2.21870 A29 1.88501 -0.00003 -0.00010 -0.00005 -0.00013 1.88488 A30 2.19859 0.00000 -0.00005 0.00011 0.00006 2.19865 A31 2.19938 0.00003 0.00015 -0.00007 0.00006 2.19944 A32 2.17563 -0.00008 -0.00037 -0.00077 -0.00117 2.17446 A33 1.88419 -0.00008 0.00009 -0.00013 -0.00005 1.88414 A34 2.19973 -0.00007 -0.00005 -0.00026 -0.00028 2.19945 A35 2.19911 0.00015 -0.00004 0.00039 0.00033 2.19944 A36 2.18199 -0.00005 0.00001 -0.00062 -0.00060 2.18139 A37 1.88631 0.00013 -0.00002 0.00021 0.00019 1.88650 A38 2.19967 -0.00008 -0.00033 0.00011 -0.00020 2.19947 A39 2.19705 -0.00005 0.00036 -0.00032 0.00002 2.19707 A40 2.17747 0.00001 0.00031 0.00025 0.00059 2.17806 A41 1.88369 -0.00002 -0.00015 0.00001 -0.00004 1.88365 A42 2.19449 0.00008 -0.00033 0.00078 0.00048 2.19497 A43 2.20425 -0.00006 0.00051 -0.00078 -0.00040 2.20385 A44 2.15550 0.00006 0.00032 0.00032 0.00064 2.15615 A45 1.88557 0.00000 0.00017 -0.00003 0.00004 1.88561 A46 2.19887 -0.00004 0.00067 -0.00016 0.00051 2.19938 A47 2.19826 0.00004 -0.00086 0.00018 -0.00058 2.19768 A48 2.16308 -0.00001 -0.00072 -0.00036 -0.00107 2.16201 A49 2.39756 -0.00011 0.00049 -0.00002 0.00050 2.39806 A50 1.95362 0.00008 0.00082 0.00096 0.00178 1.95540 A51 1.99362 0.00017 0.00079 0.00131 0.00202 1.99564 A52 2.49483 0.00015 0.00056 0.00094 0.00127 2.49610 A53 2.38888 -0.00008 -0.00045 -0.00094 -0.00130 2.38758 A54 1.98398 -0.00008 -0.00155 -0.00112 -0.00257 1.98141 A55 2.05042 0.00003 -0.00185 -0.00049 -0.00230 2.04812 A56 2.54664 0.00001 -0.00119 0.00000 -0.00125 2.54539 A57 3.03741 0.00003 0.00152 0.00019 0.00172 3.03913 A58 1.17065 -0.00001 -0.00051 -0.00012 -0.00063 1.17002 A59 1.17360 0.00003 -0.00050 -0.00005 -0.00055 1.17305 A60 1.17266 0.00002 -0.00054 -0.00015 -0.00071 1.17195 A61 1.17214 0.00005 -0.00064 0.00004 -0.00054 1.17159 A62 1.17311 -0.00007 -0.00061 -0.00033 -0.00092 1.17219 A63 3.16723 0.00020 0.00029 0.00126 0.00146 3.16869 A64 3.19824 0.00012 -0.00012 0.00014 -0.00009 3.19815 D1 -3.03728 -0.00002 -0.00080 -0.00187 -0.00267 -3.03995 D2 0.12494 0.00005 0.00048 -0.00147 -0.00099 0.12395 D3 -0.91609 -0.00006 -0.00090 -0.00216 -0.00306 -0.91915 D4 2.24613 0.00001 0.00038 -0.00176 -0.00138 2.24475 D5 1.15681 -0.00004 -0.00028 -0.00212 -0.00240 1.15441 D6 -1.96416 0.00003 0.00100 -0.00173 -0.00073 -1.96488 D7 0.04498 -0.00003 0.00218 -0.00037 0.00179 0.04677 D8 -3.13367 -0.00003 0.00024 -0.00001 0.00022 -3.13345 D9 1.61721 0.00018 -0.00026 0.00049 0.00026 1.61746 D10 -3.11726 -0.00009 0.00090 -0.00076 0.00012 -3.11714 D11 -0.01273 -0.00010 -0.00104 -0.00041 -0.00145 -0.01418 D12 -1.54504 0.00011 -0.00154 0.00010 -0.00142 -1.54645 D13 3.11239 0.00002 -0.00034 0.00072 0.00035 3.11273 D14 -0.01940 0.00002 -0.00424 -0.00029 -0.00453 -0.02394 D15 0.00270 0.00003 0.00128 0.00043 0.00169 0.00438 D16 -3.12909 0.00003 -0.00261 -0.00058 -0.00319 -3.13229 D17 -3.11599 0.00003 0.00057 -0.00055 0.00001 -3.11598 D18 0.00856 -0.00002 0.00126 0.00007 0.00133 0.00989 D19 -0.00504 0.00002 -0.00110 -0.00024 -0.00131 -0.00635 D20 3.11952 -0.00002 -0.00040 0.00038 0.00000 3.11952 D21 -1.05743 0.00005 -0.00012 -0.00003 -0.00017 -1.05759 D22 2.06713 0.00000 0.00058 0.00059 0.00115 2.06827 D23 -0.94480 -0.00035 -0.00144 -0.00382 -0.00526 -0.95006 D24 -0.27533 -0.00016 -0.00130 -0.00275 -0.00407 -0.27940 D25 0.48662 -0.00019 -0.00139 -0.00270 -0.00410 0.48253 D26 1.13523 -0.00014 -0.00128 -0.00190 -0.00309 1.13215 D27 -3.02203 -0.00013 -0.00318 -0.00261 -0.00577 -3.02781 D28 -2.35256 0.00006 -0.00304 -0.00154 -0.00458 -2.35714 D29 -1.59061 0.00004 -0.00314 -0.00149 -0.00461 -1.59521 D30 -0.94200 0.00008 -0.00302 -0.00068 -0.00360 -0.94559 D31 0.00065 -0.00007 -0.00098 -0.00046 -0.00142 -0.00077 D32 -3.12165 0.00001 -0.00052 0.00018 -0.00033 -3.12198 D33 3.13252 -0.00007 0.00286 0.00054 0.00340 3.13592 D34 0.01022 0.00002 0.00332 0.00117 0.00449 0.01471 D35 1.04296 -0.00005 -0.00019 -0.00015 -0.00034 1.04262 D36 -2.07934 0.00003 0.00028 0.00048 0.00075 -2.07859 D37 1.11561 -0.00003 -0.00007 -0.00080 -0.00092 1.11469 D38 1.82728 -0.00003 -0.00191 -0.00142 -0.00337 1.82391 D39 2.59928 -0.00004 -0.00288 -0.00189 -0.00479 2.59449 D40 -2.99279 -0.00011 -0.00555 -0.00331 -0.00868 -3.00148 D41 0.13898 0.00019 0.01564 0.00879 0.02449 0.16347 D42 -0.98661 -0.00002 -0.00221 -0.00158 -0.00385 -0.99046 D43 -0.27493 -0.00002 -0.00405 -0.00219 -0.00630 -0.28123 D44 0.49707 -0.00004 -0.00503 -0.00267 -0.00772 0.48934 D45 1.18818 -0.00011 -0.00770 -0.00408 -0.01161 1.17657 D46 -1.96323 0.00019 0.01349 0.00801 0.02156 -1.94167 D47 -0.00379 0.00009 0.00030 0.00031 0.00060 -0.00319 D48 -3.11417 0.00007 0.00100 0.00025 0.00123 -3.11294 D49 3.11850 -0.00000 -0.00015 -0.00033 -0.00048 3.11802 D50 0.00813 -0.00002 0.00055 -0.00039 0.00015 0.00828 D51 0.00548 -0.00007 0.00050 -0.00004 0.00045 0.00592 D52 -3.11854 -0.00002 -0.00023 -0.00069 -0.00092 -3.11946 D53 3.11581 -0.00005 -0.00019 0.00002 -0.00019 3.11562 D54 -0.00821 -0.00000 -0.00092 -0.00063 -0.00156 -0.00976 D55 -0.00093 0.00000 -0.00013 0.00003 -0.00007 -0.00100 D56 -3.12443 0.00004 -0.00055 0.00046 -0.00007 -3.12450 D57 3.11976 -0.00002 -0.00007 -0.00036 -0.00043 3.11933 D58 -0.00374 0.00001 -0.00049 0.00006 -0.00043 -0.00416 D59 0.00113 0.00001 0.00022 0.00012 0.00029 0.00142 D60 3.11091 -0.00002 -0.00047 -0.00031 -0.00079 3.11012 D61 -3.11955 0.00004 0.00016 0.00051 0.00065 -3.11890 D62 -0.00977 0.00001 -0.00052 0.00008 -0.00043 -0.01020 D63 -0.90514 -0.00002 -0.00308 -0.00105 -0.00412 -0.90926 D64 -2.76113 -0.00006 0.00004 -0.00032 -0.00029 -2.76142 D65 2.76034 -0.00000 0.00019 -0.00004 0.00017 2.76051 D66 0.00038 -0.00002 -0.00001 -0.00018 -0.00018 0.00020 D67 -3.12291 0.00001 -0.00070 -0.00013 -0.00083 -3.12374 D68 3.12388 -0.00005 0.00041 -0.00061 -0.00019 3.12369 D69 0.00059 -0.00003 -0.00028 -0.00056 -0.00084 -0.00025 D70 -0.98779 0.00020 0.00040 0.00142 0.00176 -0.98603 D71 -0.26787 -0.00007 -0.00129 -0.00027 -0.00160 -0.26948 D72 -2.76032 -0.00009 -0.00006 -0.00038 -0.00042 -2.76074 D73 2.76142 -0.00004 0.00007 -0.00020 -0.00010 2.76133 D74 0.00032 0.00002 0.00015 0.00025 0.00036 0.00068 D75 -3.10161 0.00002 -0.00069 0.00004 -0.00065 -3.10227 D76 3.12364 -0.00000 0.00082 0.00021 0.00101 3.12465 D77 0.02171 -0.00000 -0.00001 -0.00000 -0.00001 0.02170 D78 -0.31840 0.00018 -0.00029 0.00120 0.00083 -0.31757 D79 0.45404 0.00004 0.00011 0.00120 0.00123 0.45527 D80 2.76339 -0.00006 -0.00040 0.00015 -0.00021 2.76318 D81 -2.75865 0.00004 -0.00060 0.00038 -0.00013 -2.75878 D82 -0.00090 -0.00002 -0.00022 -0.00023 -0.00040 -0.00130 D83 -3.11069 0.00001 0.00042 0.00021 0.00065 -3.11003 D84 3.10075 -0.00002 0.00060 0.00003 0.00065 3.10140 D85 -0.00904 0.00002 0.00125 0.00047 0.00170 -0.00734 D86 0.42921 0.00016 -0.00062 0.00105 0.00039 0.42960 D87 1.02884 0.00015 0.00304 0.00302 0.00585 1.03469 D88 -2.76903 0.00004 -0.00050 0.00091 0.00048 -2.76855 D89 2.75597 0.00002 -0.00036 0.00079 0.00048 2.75645 D90 1.07581 0.00004 -0.00123 -0.00068 -0.00200 1.07381 D91 -1.02974 -0.00017 -0.01912 -0.01008 -0.02928 -1.05902 D92 -2.76242 0.00007 -0.00097 0.00022 -0.00072 -2.76315 D93 2.76291 0.00005 -0.00085 0.00026 -0.00053 2.76238 Item Value Threshold Converged? Maximum Force 0.001541 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.011416 0.001800 NO RMS Displacement 0.003284 0.001200 NO Predicted change in Energy=-8.695979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053553 -0.314706 -0.054666 2 6 0 -0.058840 -0.057966 1.439929 3 6 0 1.244497 0.011433 2.134984 4 6 0 2.556011 -0.083842 1.558887 5 6 0 3.506521 0.074863 2.598035 6 6 0 2.798225 0.269767 3.819850 7 6 0 1.410175 0.236326 3.538789 8 1 0 0.601479 0.370150 4.238473 9 1 0 3.244119 0.444758 4.786403 10 1 0 4.579067 0.069767 2.481789 11 1 0 2.783056 -0.243314 0.516950 12 8 0 -1.105443 0.063498 2.051902 13 1 0 -1.070064 -0.235179 -0.434991 14 1 0 0.594758 0.391768 -0.577821 15 1 0 0.328110 -1.319632 -0.257879 16 6 0 3.398903 3.528490 2.674555 17 6 0 3.017315 3.365771 1.313008 18 6 0 1.596815 3.329981 1.257165 19 6 0 1.098407 3.470781 2.583957 20 6 0 2.212363 3.594467 3.459108 21 1 0 2.166259 3.688281 4.532741 22 1 0 0.059451 3.447522 2.872844 23 1 0 0.999951 3.200822 0.367900 24 1 0 3.687838 3.268325 0.473553 25 1 0 4.409841 3.572388 3.048406 26 26 0 2.292878 1.775884 2.458107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516495 0.000000 3 C 2.566295 1.478718 0.000000 4 C 3.076797 2.617684 1.435631 0.000000 5 C 4.456760 3.751087 2.309803 1.417210 0.000000 6 C 4.846248 3.732862 2.306421 2.301230 1.425658 7 C 3.919063 2.578726 1.431325 2.309861 2.303422 8 H 4.396492 2.907088 2.228636 3.347610 3.349254 9 H 5.906554 4.728759 3.349072 3.342121 2.234867 10 H 5.295526 4.755205 3.353064 2.228923 1.078840 11 H 2.894512 2.993763 2.247242 1.078246 2.226107 12 O 2.384772 1.218459 2.351985 3.697434 4.644201 13 H 1.088240 2.137592 3.467389 4.140879 5.499136 14 H 1.092294 2.168125 2.815338 2.939088 4.320283 15 H 1.094001 2.150368 2.887438 3.129115 4.494792 16 C 5.842796 5.132539 4.159602 3.873516 3.456150 17 C 4.984644 4.604434 3.882024 3.488995 3.566607 18 C 4.210506 3.775286 3.450718 3.558832 4.005084 19 C 4.755971 3.885882 3.491419 3.976270 4.163108 20 C 5.723864 4.751391 3.940584 4.154382 3.847584 21 H 6.480414 5.343306 4.485319 4.819193 4.312328 22 H 4.768380 3.788890 3.708838 4.519937 4.830387 23 H 3.694235 3.590262 3.654393 3.824760 4.585630 24 H 5.207220 5.102518 4.397455 3.700811 3.839856 25 H 6.682847 5.977941 4.851200 4.361578 3.640261 26 Fe 4.023722 3.151234 2.077691 2.082406 2.094273 6 7 8 9 10 6 C 0.000000 7 C 1.416615 0.000000 8 H 2.238530 1.077709 0.000000 9 H 1.078735 2.227855 2.699878 0.000000 10 H 2.236471 3.344678 4.358599 2.689601 0.000000 11 H 3.342548 3.353560 4.357219 4.349052 2.680348 12 O 4.290316 2.927292 2.790827 5.151849 5.700746 13 H 5.772547 4.707954 5.000175 6.807162 6.365005 14 H 4.920331 4.199469 4.816347 5.983044 5.033847 15 H 5.025488 4.243413 4.811162 6.087772 5.244697 16 C 3.505965 3.942116 4.499614 3.740757 3.659606 17 C 3.989674 4.162982 4.834083 4.544033 3.829982 18 C 4.168411 3.848551 4.317348 4.847025 4.585034 19 C 3.829270 3.386828 3.549405 4.314125 4.867478 20 C 3.395144 3.453544 3.687625 3.570280 4.356599 21 H 3.548779 3.670911 3.680369 3.427326 4.808502 22 H 4.300678 3.546789 3.410125 4.777072 5.655890 23 H 4.872456 4.360166 4.811737 5.670569 5.204047 24 H 4.580443 4.876109 5.665656 5.173983 3.880473 25 H 3.754961 4.513067 5.116073 3.763192 3.552189 26 Fe 2.092393 2.077806 2.829598 2.845649 2.852728 11 12 13 14 15 11 H 0.000000 12 O 4.191735 0.000000 13 H 3.968979 2.505014 0.000000 14 H 2.527944 3.148633 1.784685 0.000000 15 H 2.790266 3.050117 1.778285 1.761350 0.000000 16 C 4.388740 5.716905 6.618622 5.317913 6.444628 17 C 3.703252 5.333676 5.720927 4.276529 5.626056 18 C 3.837125 4.313203 4.762983 3.606159 5.052116 19 C 4.572206 4.092629 5.248853 4.441939 5.622940 20 C 4.869348 5.045375 6.372168 5.400993 6.443196 21 H 5.653711 5.477011 7.109549 6.281278 7.169939 22 H 5.156601 3.671858 5.077388 4.640181 5.709585 23 H 3.881205 4.136586 4.090929 2.991546 4.612751 24 H 3.626585 5.978097 5.978096 4.352827 5.733421 25 H 4.859453 6.612389 7.527349 6.149855 7.178016 26 Fe 2.843506 3.826991 4.870706 3.743828 4.562797 16 17 18 19 20 16 C 0.000000 17 C 1.423341 0.000000 18 C 2.301287 1.422048 0.000000 19 C 2.303003 2.304029 1.424294 0.000000 20 C 1.423992 2.303475 2.301610 1.422001 0.000000 21 H 2.235575 3.345891 3.343956 2.232795 1.078709 22 H 3.346313 3.344956 2.233321 1.078622 2.236141 23 H 3.344099 2.233874 1.078759 2.234609 3.343721 24 H 2.235080 1.078787 2.233882 3.346633 3.346183 25 H 1.078743 2.234597 3.343714 3.345390 2.235637 26 Fe 2.083691 2.088971 2.083743 2.077325 2.077434 21 22 23 24 25 21 H 0.000000 22 H 2.692928 0.000000 23 H 4.352446 2.687033 0.000000 24 H 4.355293 4.353609 2.690810 0.000000 25 H 2.692646 4.355721 4.353220 2.691396 0.000000 26 Fe 2.824429 2.820386 2.840963 2.848113 2.838558 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.065456 -0.984843 -1.052863 2 6 0 2.430942 -0.436727 0.210750 3 6 0 1.384470 0.598108 0.067148 4 6 0 0.835776 1.133267 -1.146761 5 6 0 -0.166811 2.073178 -0.800539 6 6 0 -0.249457 2.128596 0.621642 7 6 0 0.697485 1.221297 1.157276 8 1 0 0.877097 1.007781 2.198241 9 1 0 -0.937669 2.734080 1.190345 10 1 0 -0.775708 2.633827 -1.492503 11 1 0 1.128862 0.865951 -2.149385 12 8 0 2.789606 -0.820440 1.310189 13 1 0 3.734406 -1.802506 -0.791713 14 1 0 2.309030 -1.335197 -1.758680 15 1 0 3.638288 -0.198111 -1.552616 16 6 0 -2.675936 -0.242171 -0.263487 17 6 0 -1.917199 -1.009679 -1.191467 18 6 0 -1.016447 -1.825267 -0.452764 19 6 0 -1.217309 -1.563258 0.932739 20 6 0 -2.243540 -0.585805 1.049031 21 1 0 -2.606862 -0.156161 1.969365 22 1 0 -0.659501 -2.002556 1.744708 23 1 0 -0.294117 -2.510181 -0.868519 24 1 0 -1.998365 -0.966778 -2.266341 25 1 0 -3.430753 0.487314 -0.512063 26 26 0 -0.648697 0.183303 -0.037561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1207582 0.6221454 0.5375778 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.1571604426 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.06D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000014 -0.000190 0.000472 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) = -1803.60872300 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011648 -0.000050925 0.000158810 2 6 -0.000776352 0.000159525 0.000824826 3 6 0.000743805 0.000025822 -0.000944549 4 6 0.000281206 0.000434697 -0.000618118 5 6 -0.000137037 -0.000094014 0.000455680 6 6 -0.000389536 0.000038478 -0.000707576 7 6 0.000275754 -0.000105400 -0.000020241 8 1 -0.000009720 0.000020089 -0.000036399 9 1 0.000047115 0.000039935 0.000056743 10 1 0.000001780 0.000039684 -0.000054556 11 1 0.000169959 0.000182166 -0.000072309 12 8 0.000829165 -0.000101493 -0.000397420 13 1 0.000031145 0.000029447 0.000046552 14 1 -0.000006636 0.000004732 0.000041960 15 1 0.000035642 0.000007280 0.000008306 16 6 0.000158841 -0.000104028 -0.000056596 17 6 0.000161681 -0.000095588 -0.000202873 18 6 0.000156875 0.000027324 0.000103896 19 6 -0.000096982 0.000073910 -0.000457517 20 6 0.000419663 0.000526845 -0.000815405 21 1 0.000089118 0.000023256 -0.000006406 22 1 0.000068938 0.000026617 0.000239376 23 1 -0.000096886 -0.000026473 0.000042414 24 1 0.000047873 -0.000103226 0.000065483 25 1 -0.000019321 -0.000041039 0.000036988 26 26 -0.001974441 -0.000937621 0.002308933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308933 RMS 0.000467676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000921361 RMS 0.000116540 Search for a local minimum. Step number 15 out of a maximum of 156 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 DE= -2.41D-05 DEPred=-8.70D-06 R= 2.77D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 1.1689D+00 1.5625D-01 Trust test= 2.77D+00 RLast= 5.21D-02 DXMaxT set to 6.95D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00211 0.00233 0.00293 0.01162 0.01771 Eigenvalues --- 0.01791 0.01824 0.02949 0.03052 0.03187 Eigenvalues --- 0.03195 0.03481 0.03561 0.03720 0.03780 Eigenvalues --- 0.03808 0.03959 0.04186 0.04771 0.04912 Eigenvalues --- 0.05023 0.05223 0.05348 0.05701 0.06210 Eigenvalues --- 0.07017 0.07205 0.08009 0.08469 0.11577 Eigenvalues --- 0.12093 0.12401 0.13976 0.14951 0.15929 Eigenvalues --- 0.15997 0.16006 0.16042 0.16336 0.16584 Eigenvalues --- 0.17467 0.17655 0.19322 0.20068 0.24119 Eigenvalues --- 0.25005 0.25547 0.28546 0.29666 0.31716 Eigenvalues --- 0.31881 0.33303 0.34814 0.34823 0.34860 Eigenvalues --- 0.35258 0.36016 0.36150 0.36152 0.36152 Eigenvalues --- 0.36152 0.36153 0.36155 0.36161 0.36166 Eigenvalues --- 0.36225 0.36272 0.37369 0.39831 0.42240 Eigenvalues --- 0.52439 0.85283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.20508052D-05. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.03296 -2.00000 1.29076 -0.15519 -0.11832 RFO-DIIS coefs: -0.04091 -0.00930 0.00000 Iteration 1 RMS(Cart)= 0.00816243 RMS(Int)= 0.00024055 Iteration 2 RMS(Cart)= 0.00039680 RMS(Int)= 0.00012908 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00012908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86576 -0.00025 -0.00034 -0.00056 -0.00090 2.86485 R2 2.05648 -0.00004 -0.00006 -0.00012 -0.00018 2.05630 R3 2.06414 -0.00002 -0.00011 -0.00008 -0.00019 2.06395 R4 2.06736 0.00000 -0.00001 -0.00002 -0.00003 2.06733 R5 2.79437 -0.00041 -0.00058 -0.00114 -0.00172 2.79265 R6 2.30255 -0.00092 -0.00039 -0.00068 -0.00106 2.30149 R7 2.71295 -0.00033 -0.00017 -0.00008 -0.00053 2.71242 R8 2.70481 -0.00028 -0.00051 -0.00075 -0.00121 2.70360 R9 3.92627 -0.00011 -0.00099 -0.00053 -0.00142 3.92485 R10 2.67814 -0.00008 -0.00009 -0.00014 -0.00026 2.67788 R11 2.03759 0.00008 0.00004 0.00012 0.00015 2.03774 R12 3.93518 -0.00014 -0.00221 -0.00343 -0.00553 3.92965 R13 2.69410 -0.00040 -0.00045 -0.00053 -0.00103 2.69307 R14 2.03871 0.00001 0.00004 0.00003 0.00007 2.03878 R15 2.67701 -0.00043 -0.00032 -0.00060 -0.00092 2.67609 R16 2.03851 0.00008 0.00007 0.00013 0.00020 2.03872 R17 2.03658 -0.00001 -0.00000 -0.00001 -0.00002 2.03656 R18 2.68972 0.00005 0.00003 -0.00008 0.00002 2.68975 R19 2.69095 0.00012 0.00020 -0.00019 0.00045 2.69140 R20 2.03853 -0.00001 -0.00003 -0.00004 -0.00007 2.03846 R21 3.93761 -0.00012 0.00068 0.00093 0.00135 3.93896 R22 2.68728 0.00006 -0.00002 -0.00004 -0.00013 2.68715 R23 2.03861 -0.00001 0.00002 0.00001 0.00003 2.03864 R24 3.94758 -0.00012 0.00048 0.00069 0.00120 3.94878 R25 2.69153 -0.00005 -0.00020 -0.00029 -0.00055 2.69097 R26 2.03856 0.00002 0.00001 0.00004 0.00005 2.03861 R27 3.93770 -0.00004 0.00112 0.00230 0.00354 3.94124 R28 2.68719 0.00001 -0.00011 -0.00007 -0.00024 2.68695 R29 2.03830 -0.00000 0.00001 0.00001 0.00002 2.03832 R30 3.92557 0.00011 0.00161 0.00379 0.00538 3.93096 R31 2.03846 -0.00001 -0.00000 -0.00001 -0.00002 2.03845 R32 3.92578 0.00003 0.00169 0.00286 0.00444 3.93022 A1 1.90584 -0.00004 -0.00033 -0.00056 -0.00089 1.90495 A2 1.94400 -0.00005 0.00007 -0.00018 -0.00010 1.94390 A3 1.91750 0.00001 -0.00016 0.00006 -0.00010 1.91741 A4 1.91746 0.00003 0.00005 -0.00001 0.00003 1.91749 A5 1.90507 0.00005 0.00007 0.00029 0.00037 1.90544 A6 1.87348 0.00001 0.00030 0.00042 0.00073 1.87421 A7 2.05796 -0.00004 0.00033 0.00034 0.00067 2.05863 A8 2.11165 0.00010 -0.00020 0.00003 -0.00017 2.11149 A9 2.11335 -0.00007 -0.00015 -0.00038 -0.00053 2.11282 A10 2.23123 0.00016 -0.00025 -0.00001 -0.00016 2.23107 A11 2.17779 -0.00018 0.00012 -0.00053 -0.00041 2.17738 A12 2.16241 0.00003 -0.00037 -0.00005 -0.00047 2.16194 A13 1.87366 0.00003 0.00011 0.00049 0.00050 1.87416 A14 1.21923 -0.00003 0.00038 0.00021 0.00055 1.21978 A15 1.88708 -0.00003 -0.00007 -0.00051 -0.00042 1.88666 A16 2.20180 0.00002 -0.00094 -0.00213 -0.00322 2.19858 A17 2.19430 0.00001 0.00102 0.00265 0.00365 2.19794 A18 1.23250 -0.00008 0.00050 0.00014 0.00069 1.23319 A19 2.18459 -0.00004 0.00119 0.00225 0.00341 2.18800 A20 1.88651 -0.00010 -0.00016 0.00000 -0.00022 1.88629 A21 2.19844 0.00000 0.00024 0.00022 0.00048 2.19893 A22 2.19804 0.00010 -0.00010 -0.00027 -0.00034 2.19769 A23 1.88971 0.00015 0.00024 0.00034 0.00054 1.89025 A24 2.19532 -0.00009 -0.00019 -0.00035 -0.00052 2.19480 A25 2.19767 -0.00006 -0.00005 -0.00000 -0.00003 2.19764 A26 1.88779 -0.00004 -0.00012 -0.00034 -0.00041 1.88739 A27 2.17658 -0.00001 0.00033 0.00061 0.00092 2.17749 A28 2.21870 0.00005 -0.00021 -0.00027 -0.00050 2.21820 A29 1.88488 -0.00000 -0.00006 -0.00014 -0.00009 1.88479 A30 2.19865 0.00002 0.00008 0.00020 0.00028 2.19893 A31 2.19944 -0.00001 -0.00002 -0.00007 -0.00021 2.19923 A32 2.17446 -0.00004 -0.00047 -0.00149 -0.00202 2.17244 A33 1.88414 -0.00005 -0.00008 0.00002 -0.00012 1.88402 A34 2.19945 -0.00005 -0.00021 -0.00049 -0.00060 2.19885 A35 2.19944 0.00011 0.00029 0.00045 0.00070 2.20014 A36 2.18139 -0.00005 -0.00061 -0.00160 -0.00217 2.17922 A37 1.88650 0.00007 0.00013 0.00006 0.00022 1.88671 A38 2.19947 -0.00004 -0.00010 -0.00000 -0.00006 2.19941 A39 2.19707 -0.00003 -0.00003 -0.00005 -0.00015 2.19693 A40 2.17806 -0.00001 -0.00001 0.00015 0.00021 2.17828 A41 1.88365 -0.00000 -0.00000 -0.00011 0.00014 1.88379 A42 2.19497 0.00006 0.00047 0.00101 0.00157 2.19655 A43 2.20385 -0.00006 -0.00044 -0.00086 -0.00167 2.20218 A44 2.15615 0.00005 0.00023 0.00087 0.00111 2.15725 A45 1.88561 -0.00001 0.00000 0.00017 -0.00015 1.88546 A46 2.19938 -0.00005 0.00018 0.00016 0.00039 2.19978 A47 2.19768 0.00006 -0.00020 -0.00036 -0.00029 2.19739 A48 2.16201 0.00003 -0.00037 -0.00086 -0.00121 2.16079 A49 2.39806 -0.00006 -0.00038 0.00063 0.00039 2.39845 A50 1.95540 0.00005 -0.00007 0.00226 0.00226 1.95766 A51 1.99564 0.00012 0.00024 0.00295 0.00308 1.99872 A52 2.49610 0.00010 0.00035 0.00203 0.00200 2.49810 A53 2.38758 -0.00009 -0.00052 -0.00242 -0.00263 2.38495 A54 1.98141 -0.00007 -0.00240 -0.00504 -0.00713 1.97428 A55 2.04812 0.00003 -0.00289 -0.00482 -0.00759 2.04053 A56 2.54539 0.00006 -0.00208 -0.00243 -0.00470 2.54069 A57 3.03913 -0.00005 0.00243 0.00294 0.00516 3.04429 A58 1.17002 0.00003 -0.00033 -0.00056 -0.00091 1.16911 A59 1.17305 0.00003 -0.00036 -0.00078 -0.00115 1.17190 A60 1.17195 0.00003 -0.00034 -0.00080 -0.00117 1.17078 A61 1.17159 0.00006 -0.00034 -0.00073 -0.00087 1.17072 A62 1.17219 -0.00001 -0.00055 -0.00101 -0.00147 1.17072 A63 3.16869 0.00015 -0.00012 0.00217 0.00192 3.17061 A64 3.19815 0.00005 0.00053 -0.00014 0.00016 3.19831 D1 -3.03995 0.00001 -0.00089 -0.00235 -0.00324 -3.04318 D2 0.12395 0.00003 0.00005 -0.00167 -0.00161 0.12234 D3 -0.91915 -0.00002 -0.00100 -0.00286 -0.00386 -0.92301 D4 2.24475 0.00000 -0.00006 -0.00217 -0.00224 2.24251 D5 1.15441 -0.00003 -0.00068 -0.00240 -0.00308 1.15133 D6 -1.96488 -0.00001 0.00026 -0.00172 -0.00146 -1.96634 D7 0.04677 -0.00005 0.00083 0.00063 0.00140 0.04817 D8 -3.13345 -0.00003 -0.00009 -0.00119 -0.00130 -3.13475 D9 1.61746 0.00011 -0.00046 -0.00110 -0.00148 1.61598 D10 -3.11714 -0.00007 -0.00012 -0.00004 -0.00022 -3.11736 D11 -0.01418 -0.00005 -0.00104 -0.00187 -0.00292 -0.01711 D12 -1.54645 0.00010 -0.00140 -0.00178 -0.00310 -1.54955 D13 3.11273 0.00000 -0.00006 0.00010 0.00003 3.11276 D14 -0.02394 0.00008 -0.00257 -0.00421 -0.00674 -0.03068 D15 0.00438 -0.00001 0.00075 0.00168 0.00237 0.00675 D16 -3.13229 0.00006 -0.00176 -0.00263 -0.00440 -3.13669 D17 -3.11598 0.00002 0.00055 0.00054 0.00113 -3.11485 D18 0.00989 -0.00003 0.00059 0.00115 0.00175 0.01164 D19 -0.00635 0.00004 -0.00020 -0.00097 -0.00112 -0.00747 D20 3.11952 -0.00001 -0.00017 -0.00036 -0.00050 3.11902 D21 -1.05759 0.00005 0.00031 0.00063 0.00089 -1.05670 D22 2.06827 -0.00000 0.00034 0.00124 0.00152 2.06979 D23 -0.95006 -0.00036 -0.00371 -0.01115 -0.01479 -0.96485 D24 -0.27940 -0.00021 -0.00376 -0.00926 -0.01304 -0.29244 D25 0.48253 -0.00021 -0.00409 -0.00911 -0.01325 0.46928 D26 1.13215 -0.00014 -0.00471 -0.00766 -0.01221 1.11994 D27 -3.02781 -0.00012 -0.00410 -0.01063 -0.01463 -3.04243 D28 -2.35714 0.00003 -0.00415 -0.00874 -0.01288 -2.37002 D29 -1.59521 0.00004 -0.00448 -0.00859 -0.01308 -1.60830 D30 -0.94559 0.00010 -0.00510 -0.00714 -0.01205 -0.95764 D31 -0.00077 -0.00003 -0.00101 -0.00175 -0.00272 -0.00349 D32 -3.12198 0.00003 0.00035 0.00075 0.00111 -3.12087 D33 3.13592 -0.00010 0.00148 0.00252 0.00403 3.13995 D34 0.01471 -0.00004 0.00283 0.00501 0.00786 0.02258 D35 1.04262 -0.00000 -0.00031 -0.00037 -0.00066 1.04197 D36 -2.07859 0.00006 0.00105 0.00213 0.00318 -2.07541 D37 1.11469 -0.00004 0.00089 -0.00136 -0.00078 1.11391 D38 1.82391 -0.00001 -0.00165 -0.00593 -0.00767 1.81625 D39 2.59449 0.00000 -0.00279 -0.00817 -0.01096 2.58353 D40 -3.00148 -0.00004 -0.00631 -0.01525 -0.02113 -3.02260 D41 0.16347 0.00019 0.02059 0.04683 0.06758 0.23105 D42 -0.99046 -0.00001 -0.00067 -0.00471 -0.00570 -0.99616 D43 -0.28123 0.00002 -0.00320 -0.00928 -0.01260 -0.29383 D44 0.48934 0.00003 -0.00435 -0.01152 -0.01589 0.47346 D45 1.17657 -0.00000 -0.00787 -0.01860 -0.02606 1.15051 D46 -1.94167 0.00022 0.01903 0.04348 0.06265 -1.87902 D47 -0.00319 0.00005 0.00088 0.00115 0.00203 -0.00116 D48 -3.11294 0.00004 0.00096 0.00156 0.00250 -3.11043 D49 3.11802 -0.00001 -0.00047 -0.00134 -0.00179 3.11624 D50 0.00828 -0.00002 -0.00039 -0.00093 -0.00131 0.00697 D51 0.00592 -0.00006 -0.00041 -0.00010 -0.00055 0.00538 D52 -3.11946 -0.00001 -0.00045 -0.00074 -0.00120 -3.12066 D53 3.11562 -0.00004 -0.00050 -0.00052 -0.00103 3.11458 D54 -0.00976 0.00001 -0.00054 -0.00116 -0.00169 -0.01146 D55 -0.00100 0.00000 -0.00008 -0.00020 -0.00019 -0.00119 D56 -3.12450 0.00005 0.00012 0.00072 0.00092 -3.12357 D57 3.11933 -0.00002 -0.00012 -0.00090 -0.00100 3.11833 D58 -0.00416 0.00002 0.00008 0.00003 0.00010 -0.00406 D59 0.00142 0.00000 0.00026 0.00020 0.00031 0.00173 D60 3.11012 -0.00001 -0.00037 -0.00076 -0.00118 3.10894 D61 -3.11890 0.00002 0.00030 0.00089 0.00112 -3.11778 D62 -0.01020 0.00002 -0.00033 -0.00007 -0.00037 -0.01057 D63 -0.90926 0.00004 -0.00471 -0.00771 -0.01228 -0.92155 D64 -2.76142 -0.00005 -0.00021 -0.00040 -0.00064 -2.76206 D65 2.76051 -0.00002 0.00001 0.00007 0.00008 2.76059 D66 0.00020 -0.00000 -0.00014 0.00013 -0.00000 0.00020 D67 -3.12374 0.00003 -0.00026 -0.00053 -0.00079 -3.12454 D68 3.12369 -0.00005 -0.00034 -0.00081 -0.00113 3.12256 D69 -0.00025 -0.00002 -0.00046 -0.00147 -0.00192 -0.00217 D70 -0.98603 0.00015 -0.00025 0.00271 0.00229 -0.98374 D71 -0.26948 -0.00000 -0.00240 -0.00292 -0.00543 -0.27490 D72 -2.76074 -0.00008 -0.00034 -0.00074 -0.00102 -2.76177 D73 2.76133 -0.00005 -0.00009 -0.00030 -0.00030 2.76103 D74 0.00068 0.00000 0.00030 -0.00000 0.00019 0.00087 D75 -3.10227 0.00002 -0.00019 -0.00086 -0.00105 -3.10332 D76 3.12465 -0.00003 0.00042 0.00065 0.00098 3.12563 D77 0.02170 -0.00001 -0.00007 -0.00021 -0.00026 0.02145 D78 -0.31757 0.00012 0.00025 0.00152 0.00162 -0.31595 D79 0.45527 0.00007 0.00037 0.00242 0.00248 0.45775 D80 2.76318 -0.00002 -0.00004 -0.00001 0.00006 2.76324 D81 -2.75878 0.00002 -0.00008 -0.00018 0.00001 -2.75877 D82 -0.00130 -0.00000 -0.00035 -0.00012 -0.00031 -0.00161 D83 -3.11003 0.00001 0.00028 0.00083 0.00116 -3.10888 D84 3.10140 -0.00002 0.00016 0.00080 0.00103 3.10243 D85 -0.00734 -0.00001 0.00079 0.00175 0.00250 -0.00484 D86 0.42960 0.00011 0.00103 0.00108 0.00205 0.43164 D87 1.03469 0.00012 0.00490 0.01083 0.01514 1.04983 D88 -2.76855 0.00006 0.00050 0.00123 0.00189 -2.76666 D89 2.75645 0.00003 0.00049 0.00115 0.00175 2.75820 D90 1.07381 0.00002 0.00072 -0.00227 -0.00173 1.07208 D91 -1.05902 -0.00010 -0.02348 -0.05433 -0.07805 -1.13707 D92 -2.76315 0.00009 -0.00022 -0.00032 -0.00047 -2.76362 D93 2.76238 0.00006 -0.00021 -0.00030 -0.00035 2.76203 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.033623 0.001800 NO RMS Displacement 0.008530 0.001200 NO Predicted change in Energy=-2.610900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058183 -0.310969 -0.049924 2 6 0 -0.058802 -0.061209 1.445376 3 6 0 1.245570 0.008887 2.136473 4 6 0 2.555321 -0.078231 1.555785 5 6 0 3.508031 0.077898 2.593121 6 6 0 2.802422 0.266581 3.816829 7 6 0 1.414120 0.229286 3.539995 8 1 0 0.607473 0.357295 4.243113 9 1 0 3.250693 0.440608 4.782577 10 1 0 4.580342 0.078484 2.474267 11 1 0 2.776236 -0.236741 0.512301 12 8 0 -1.103170 0.052644 2.061496 13 1 0 -1.076962 -0.235707 -0.424740 14 1 0 0.583116 0.402216 -0.572412 15 1 0 0.328590 -1.312665 -0.259237 16 6 0 3.396548 3.527170 2.680955 17 6 0 3.025027 3.360558 1.317083 18 6 0 1.604971 3.328239 1.250601 19 6 0 1.096714 3.475023 2.572687 20 6 0 2.203908 3.599252 3.456098 21 1 0 2.149262 3.696059 4.529056 22 1 0 0.055857 3.456598 2.855052 23 1 0 1.014550 3.198117 0.357152 24 1 0 3.702247 3.257474 0.483678 25 1 0 4.404543 3.568974 3.062800 26 26 0 2.289716 1.774561 2.461800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516016 0.000000 3 C 2.565622 1.477808 0.000000 4 C 3.076178 2.616509 1.435352 0.000000 5 C 4.455871 3.749529 2.309116 1.417074 0.000000 6 C 4.844420 3.730662 2.305165 2.300494 1.425112 7 C 3.917534 2.577075 1.430684 2.309545 2.303031 8 H 4.395434 2.906269 2.228562 3.347466 3.348697 9 H 5.904795 4.726678 3.347950 3.341396 2.234166 10 H 5.295199 4.753924 3.352559 2.229098 1.078878 11 H 2.890595 2.989796 2.245263 1.078326 2.228079 12 O 2.383759 1.217896 2.350345 3.695596 4.641814 13 H 1.088146 2.136454 3.466093 4.140140 5.497999 14 H 1.092195 2.167554 2.816312 2.941028 4.322142 15 H 1.093983 2.149865 2.885616 3.126734 4.492044 16 C 5.841591 5.132501 4.159505 3.869443 3.452191 17 C 4.985480 4.608140 3.882212 3.478919 3.554915 18 C 4.207289 3.780798 3.454278 3.549695 3.998588 19 C 4.748222 3.887285 3.496647 3.973316 4.165972 20 C 5.718311 4.749931 3.943418 4.154343 3.852973 21 H 6.472723 5.338698 4.487354 4.821876 4.322636 22 H 4.758829 3.791477 3.717322 4.520003 4.837532 23 H 3.691903 3.599933 3.659309 3.813810 4.577419 24 H 5.211464 5.107251 4.395488 3.686703 3.820625 25 H 6.682734 5.976264 4.848856 4.358075 3.634823 26 Fe 4.021296 3.149398 2.076940 2.079482 2.092893 6 7 8 9 10 6 C 0.000000 7 C 1.416126 0.000000 8 H 2.237800 1.077701 0.000000 9 H 1.078843 2.227480 2.698995 0.000000 10 H 2.235812 3.344172 4.357779 2.688382 0.000000 11 H 3.342742 3.352532 4.356073 4.349617 2.683929 12 O 4.287262 2.924707 2.789008 5.148876 5.698541 13 H 5.769993 4.705404 4.997782 6.804569 6.364594 14 H 4.920280 4.199091 4.815796 5.982755 5.036355 15 H 5.022766 4.241480 4.810166 6.085437 5.242589 16 C 3.503518 3.942590 4.501931 3.736971 3.652058 17 C 3.983840 4.164280 4.840021 4.537255 3.811836 18 C 4.170511 3.857624 4.333201 4.849914 4.572865 19 C 3.840759 3.401653 3.570701 4.327923 4.866398 20 C 3.405150 3.462294 3.698416 3.582225 4.359730 21 H 3.563034 3.679293 3.688661 3.446068 4.818627 22 H 4.317967 3.567852 3.440446 4.797762 5.659295 23 H 4.874398 4.370824 4.830804 5.673498 5.189332 24 H 4.567825 4.873041 5.667629 5.159377 3.852204 25 H 3.747152 4.508199 5.111336 3.751756 3.544121 26 Fe 2.091166 2.077750 2.830486 2.844101 2.850229 11 12 13 14 15 11 H 0.000000 12 O 4.187307 0.000000 13 H 3.965499 2.503038 0.000000 14 H 2.528763 3.146940 1.784549 0.000000 15 H 2.782778 3.049558 1.778428 1.761726 0.000000 16 C 4.388038 5.718700 6.619432 5.316497 6.440582 17 C 3.694609 5.342140 5.726552 4.276086 5.620905 18 C 3.824399 4.326789 4.764583 3.595716 5.044477 19 C 4.565433 4.100425 5.242038 4.426915 5.615315 20 C 4.869122 5.045802 6.366470 5.392301 6.437971 21 H 5.656353 5.471896 7.099817 6.271140 7.164490 22 H 5.150698 3.682388 5.066896 4.621121 5.702547 23 H 3.863399 4.157346 4.095964 2.977799 4.604088 24 H 3.614949 5.987694 5.989022 4.358533 5.728844 25 H 4.862087 6.610756 7.528973 6.151945 7.174937 26 Fe 2.842989 3.825822 4.869067 3.741959 4.558621 16 17 18 19 20 16 C 0.000000 17 C 1.423354 0.000000 18 C 2.301138 1.421979 0.000000 19 C 2.302971 2.303917 1.424002 0.000000 20 C 1.424230 2.303606 2.301389 1.421875 0.000000 21 H 2.236006 3.346087 3.343622 2.232508 1.078701 22 H 3.345968 3.345227 2.233941 1.078635 2.235113 23 H 3.343988 2.233803 1.078787 2.234284 3.343494 24 H 2.234775 1.078804 2.234221 3.346653 3.346209 25 H 1.078706 2.234732 3.343594 3.345261 2.235709 26 Fe 2.084406 2.089605 2.085616 2.080173 2.079781 21 22 23 24 25 21 H 0.000000 22 H 2.691091 0.000000 23 H 4.352046 2.688012 0.000000 24 H 4.355365 4.354219 2.691329 0.000000 25 H 2.693019 4.355095 4.353174 2.691119 0.000000 26 Fe 2.825850 2.823831 2.842904 2.847323 2.837889 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.060172 -0.994052 -1.051420 2 6 0 2.430799 -0.436645 0.210123 3 6 0 1.385720 0.597945 0.064005 4 6 0 0.832178 1.124672 -1.151062 5 6 0 -0.167248 2.068405 -0.806659 6 6 0 -0.244963 2.131284 0.614943 7 6 0 0.703236 1.227261 1.152598 8 1 0 0.886337 1.020707 2.194351 9 1 0 -0.931750 2.739743 1.182397 10 1 0 -0.779743 2.624466 -1.499208 11 1 0 1.126587 0.851472 -2.151798 12 8 0 2.793792 -0.812000 1.310403 13 1 0 3.731188 -1.808418 -0.785699 14 1 0 2.301074 -1.351750 -1.750501 15 1 0 3.629705 -0.210636 -1.560035 16 6 0 -2.676837 -0.236636 -0.253150 17 6 0 -1.923380 -0.998595 -1.189984 18 6 0 -1.022295 -1.822366 -0.460963 19 6 0 -1.217464 -1.571183 0.927057 20 6 0 -2.240761 -0.592320 1.055191 21 1 0 -2.598701 -0.168823 1.980461 22 1 0 -0.659433 -2.018351 1.734581 23 1 0 -0.303668 -2.506315 -0.884718 24 1 0 -2.007991 -0.945651 -2.264160 25 1 0 -3.430004 0.497449 -0.492871 26 26 0 -0.647265 0.184057 -0.032696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1211574 0.6220775 0.5375648 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.2054695619 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.05D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000477 -0.000781 0.000472 Ang= 0.12 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) = -1803.60875838 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040621 -0.000047459 0.000024098 2 6 -0.000483162 -0.000136676 0.000533051 3 6 0.000731965 0.000193638 -0.000960891 4 6 -0.000004618 -0.000270342 -0.000771090 5 6 0.000205572 0.000033126 0.000186947 6 6 -0.000053867 0.000055160 0.000024476 7 6 -0.000019907 -0.000018776 0.000434467 8 1 -0.000053813 0.000029211 -0.000084741 9 1 0.000013329 -0.000032452 0.000021441 10 1 -0.000020943 -0.000011625 -0.000078425 11 1 0.000482630 0.000409262 0.000027145 12 8 -0.000081898 0.000057075 0.000028689 13 1 -0.000003327 0.000011731 -0.000049663 14 1 0.000049606 0.000003059 -0.000033130 15 1 0.000045792 0.000022826 -0.000046152 16 6 -0.000078022 -0.000165336 0.000145193 17 6 0.000162560 -0.000112665 0.000079662 18 6 0.000104406 -0.000109978 0.000013671 19 6 -0.000085782 -0.000084392 -0.000061973 20 6 0.000568292 0.000192575 -0.000836277 21 1 0.000120176 0.000110594 -0.000008131 22 1 0.000033091 -0.000010737 0.000093529 23 1 -0.000072242 -0.000062653 0.000048398 24 1 -0.000016869 -0.000091080 0.000033695 25 1 0.000012940 0.000006622 0.000014891 26 26 -0.001515289 0.000029291 0.001221122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515289 RMS 0.000329508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319340 RMS 0.000084141 Search for a local minimum. Step number 16 out of a maximum of 156 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 DE= -3.54D-05 DEPred=-2.61D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.1689D+00 4.1163D-01 Trust test= 1.35D+00 RLast= 1.37D-01 DXMaxT set to 6.95D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00156 0.00232 0.00294 0.01194 0.01773 Eigenvalues --- 0.01790 0.01821 0.02927 0.02979 0.03187 Eigenvalues --- 0.03194 0.03490 0.03569 0.03717 0.03777 Eigenvalues --- 0.03802 0.04024 0.04182 0.04708 0.04812 Eigenvalues --- 0.04964 0.05182 0.05285 0.05719 0.06168 Eigenvalues --- 0.07022 0.07204 0.08042 0.08474 0.11564 Eigenvalues --- 0.11768 0.12506 0.13145 0.14803 0.15926 Eigenvalues --- 0.15989 0.16005 0.16021 0.16293 0.16456 Eigenvalues --- 0.17360 0.17642 0.19312 0.19722 0.23982 Eigenvalues --- 0.25008 0.25540 0.28573 0.29982 0.31695 Eigenvalues --- 0.31879 0.33833 0.34808 0.34822 0.34882 Eigenvalues --- 0.35329 0.36037 0.36143 0.36151 0.36152 Eigenvalues --- 0.36152 0.36153 0.36154 0.36165 0.36176 Eigenvalues --- 0.36186 0.36333 0.37474 0.39497 0.42328 Eigenvalues --- 0.56512 0.88864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.94831163D-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. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.78442 -0.79264 -0.51714 0.52536 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00542855 RMS(Int)= 0.00010883 Iteration 2 RMS(Cart)= 0.00015007 RMS(Int)= 0.00008016 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86485 0.00010 -0.00090 0.00063 -0.00027 2.86459 R2 2.05630 0.00002 -0.00016 0.00012 -0.00004 2.05626 R3 2.06395 0.00005 -0.00013 0.00014 0.00001 2.06396 R4 2.06733 0.00000 -0.00002 0.00002 -0.00000 2.06732 R5 2.79265 0.00025 -0.00146 0.00114 -0.00031 2.79234 R6 2.30149 0.00009 -0.00116 0.00063 -0.00053 2.30096 R7 2.71242 0.00012 -0.00111 0.00100 -0.00027 2.71215 R8 2.70360 0.00030 -0.00083 0.00086 0.00006 2.70366 R9 3.92485 -0.00005 -0.00164 -0.00025 -0.00184 3.92301 R10 2.67788 0.00020 -0.00005 0.00034 0.00027 2.67815 R11 2.03774 0.00001 0.00021 -0.00012 0.00009 2.03784 R12 3.92965 -0.00005 -0.00366 0.00059 -0.00299 3.92666 R13 2.69307 0.00013 -0.00117 0.00080 -0.00040 2.69267 R14 2.03878 -0.00001 0.00006 -0.00003 0.00002 2.03881 R15 2.67609 0.00005 -0.00110 0.00057 -0.00053 2.67556 R16 2.03872 0.00002 0.00024 -0.00013 0.00011 2.03882 R17 2.03656 -0.00001 -0.00003 -0.00000 -0.00003 2.03653 R18 2.68975 0.00000 0.00018 -0.00026 -0.00004 2.68971 R19 2.69140 -0.00013 0.00072 -0.00099 -0.00000 2.69140 R20 2.03846 0.00002 -0.00005 0.00005 0.00000 2.03846 R21 3.93896 -0.00011 -0.00006 0.00008 -0.00014 3.93881 R22 2.68715 0.00006 0.00009 0.00013 0.00017 2.68732 R23 2.03864 -0.00003 -0.00000 -0.00002 -0.00002 2.03862 R24 3.94878 -0.00023 -0.00014 -0.00096 -0.00108 3.94770 R25 2.69097 0.00001 -0.00043 0.00028 -0.00019 2.69079 R26 2.03861 0.00001 0.00007 -0.00005 0.00002 2.03863 R27 3.94124 -0.00021 0.00177 -0.00182 0.00003 3.94127 R28 2.68695 0.00006 -0.00017 0.00015 -0.00005 2.68691 R29 2.03832 -0.00001 0.00001 -0.00000 0.00001 2.03834 R30 3.93096 -0.00009 0.00352 -0.00159 0.00191 3.93287 R31 2.03845 -0.00001 -0.00003 -0.00000 -0.00003 2.03842 R32 3.93022 -0.00006 0.00253 -0.00051 0.00195 3.93216 A1 1.90495 0.00006 -0.00053 0.00063 0.00010 1.90505 A2 1.94390 -0.00001 -0.00029 -0.00002 -0.00030 1.94360 A3 1.91741 0.00005 -0.00008 0.00017 0.00008 1.91749 A4 1.91749 -0.00003 0.00004 -0.00008 -0.00004 1.91745 A5 1.90544 -0.00002 0.00048 -0.00020 0.00027 1.90571 A6 1.87421 -0.00006 0.00041 -0.00052 -0.00011 1.87410 A7 2.05863 -0.00016 0.00028 -0.00049 -0.00021 2.05842 A8 2.11149 0.00007 0.00011 0.00009 0.00020 2.11169 A9 2.11282 0.00009 -0.00043 0.00042 -0.00000 2.11281 A10 2.23107 0.00025 0.00138 0.00042 0.00188 2.23295 A11 2.17738 -0.00022 -0.00172 -0.00032 -0.00205 2.17533 A12 2.16194 -0.00005 -0.00008 0.00036 0.00026 2.16220 A13 1.87416 -0.00003 0.00031 -0.00008 0.00018 1.87433 A14 1.21978 0.00010 0.00057 0.00002 0.00058 1.22035 A15 1.88666 -0.00000 -0.00022 -0.00016 -0.00028 1.88638 A16 2.19858 0.00011 -0.00147 0.00132 -0.00023 2.19835 A17 2.19794 -0.00010 0.00166 -0.00115 0.00052 2.19846 A18 1.23319 0.00008 0.00051 -0.00000 0.00055 1.23373 A19 2.18800 -0.00018 0.00092 -0.00184 -0.00095 2.18705 A20 1.88629 0.00001 -0.00027 0.00034 0.00003 1.88632 A21 2.19893 -0.00008 0.00012 -0.00042 -0.00028 2.19864 A22 2.19769 0.00008 0.00008 0.00009 0.00019 2.19789 A23 1.89025 0.00003 0.00046 -0.00023 0.00020 1.89046 A24 2.19480 -0.00002 -0.00045 0.00018 -0.00025 2.19454 A25 2.19764 -0.00001 -0.00001 0.00006 0.00006 2.19770 A26 1.88739 0.00000 -0.00029 0.00012 -0.00013 1.88726 A27 2.17749 -0.00010 0.00040 -0.00054 -0.00015 2.17734 A28 2.21820 0.00010 -0.00012 0.00041 0.00028 2.21847 A29 1.88479 0.00002 0.00002 -0.00016 -0.00006 1.88473 A30 2.19893 0.00003 0.00029 -0.00005 0.00025 2.19917 A31 2.19923 -0.00005 -0.00033 0.00022 -0.00019 2.19904 A32 2.17244 0.00003 -0.00142 0.00062 -0.00083 2.17161 A33 1.88402 0.00000 -0.00028 0.00026 -0.00006 1.88396 A34 2.19885 -0.00004 -0.00056 0.00012 -0.00038 2.19847 A35 2.20014 0.00004 0.00082 -0.00038 0.00041 2.20055 A36 2.17922 -0.00004 -0.00196 0.00001 -0.00192 2.17730 A37 1.88671 -0.00003 0.00031 -0.00024 0.00008 1.88679 A38 2.19941 0.00002 0.00020 0.00009 0.00031 2.19972 A39 2.19693 0.00001 -0.00050 0.00014 -0.00040 2.19653 A40 2.17828 -0.00003 -0.00015 -0.00041 -0.00051 2.17777 A41 1.88379 -0.00002 0.00017 -0.00041 -0.00007 1.88372 A42 2.19655 0.00002 0.00181 -0.00055 0.00132 2.19787 A43 2.20218 0.00000 -0.00197 0.00096 -0.00124 2.20094 A44 2.15725 0.00003 0.00067 -0.00016 0.00052 2.15777 A45 1.88546 0.00004 -0.00022 0.00055 0.00012 1.88558 A46 2.19978 -0.00008 -0.00026 -0.00037 -0.00059 2.19919 A47 2.19739 0.00005 0.00045 -0.00016 0.00046 2.19785 A48 2.16079 0.00007 -0.00046 0.00088 0.00043 2.16123 A49 2.39845 0.00002 -0.00047 0.00017 -0.00021 2.39824 A50 1.95766 0.00002 0.00085 -0.00018 0.00071 1.95837 A51 1.99872 0.00005 0.00176 -0.00018 0.00151 2.00022 A52 2.49810 0.00006 0.00133 0.00022 0.00132 2.49942 A53 2.38495 -0.00009 -0.00178 -0.00024 -0.00183 2.38312 A54 1.97428 -0.00003 -0.00504 0.00003 -0.00482 1.96946 A55 2.04053 0.00006 -0.00530 0.00004 -0.00516 2.03537 A56 2.54069 0.00013 -0.00338 0.00034 -0.00314 2.53755 A57 3.04429 -0.00016 0.00356 -0.00058 0.00282 3.04712 A58 1.16911 0.00007 -0.00035 0.00038 0.00002 1.16913 A59 1.17190 0.00003 -0.00055 0.00031 -0.00025 1.17164 A60 1.17078 0.00006 -0.00050 0.00042 -0.00010 1.17068 A61 1.17072 0.00002 -0.00017 -0.00014 -0.00018 1.17054 A62 1.17072 0.00005 -0.00079 0.00030 -0.00043 1.17030 A63 3.17061 0.00008 0.00120 0.00013 0.00126 3.17187 A64 3.19831 -0.00004 0.00064 -0.00020 0.00031 3.19862 D1 -3.04318 0.00003 -0.00272 0.00170 -0.00102 -3.04420 D2 0.12234 0.00000 -0.00124 0.00049 -0.00074 0.12159 D3 -0.92301 0.00003 -0.00321 0.00202 -0.00119 -0.92420 D4 2.24251 0.00000 -0.00173 0.00081 -0.00092 2.24159 D5 1.15133 -0.00002 -0.00294 0.00147 -0.00147 1.14986 D6 -1.96634 -0.00005 -0.00145 0.00026 -0.00119 -1.96753 D7 0.04817 -0.00006 0.00112 0.00072 0.00181 0.04998 D8 -3.13475 -0.00000 0.00049 0.00159 0.00207 -3.13269 D9 1.61598 0.00004 0.00086 0.00153 0.00242 1.61841 D10 -3.11736 -0.00004 -0.00036 0.00193 0.00153 -3.11583 D11 -0.01711 0.00003 -0.00099 0.00280 0.00180 -0.01531 D12 -1.54955 0.00007 -0.00062 0.00273 0.00215 -1.54740 D13 3.11276 0.00001 0.00047 0.00042 0.00088 3.11364 D14 -0.03068 0.00016 -0.00215 0.00312 0.00096 -0.02972 D15 0.00675 -0.00004 0.00106 -0.00032 0.00071 0.00746 D16 -3.13669 0.00011 -0.00156 0.00238 0.00079 -3.13590 D17 -3.11485 -0.00003 0.00050 -0.00075 -0.00026 -3.11511 D18 0.01164 -0.00004 0.00032 -0.00086 -0.00055 0.01109 D19 -0.00747 0.00003 -0.00000 -0.00002 0.00001 -0.00746 D20 3.11902 0.00002 -0.00018 -0.00013 -0.00028 3.11874 D21 -1.05670 -0.00002 0.00082 -0.00029 0.00049 -1.05621 D22 2.06979 -0.00003 0.00064 -0.00039 0.00021 2.06999 D23 -0.96485 -0.00032 -0.01152 -0.00044 -0.01192 -0.97677 D24 -0.29244 -0.00022 -0.01033 -0.00032 -0.01066 -0.30310 D25 0.46928 -0.00017 -0.01060 0.00005 -0.01057 0.45871 D26 1.11994 -0.00010 -0.01029 -0.00000 -0.01019 1.10974 D27 -3.04243 -0.00011 -0.00978 -0.00005 -0.00976 -3.05219 D28 -2.37002 -0.00001 -0.00858 0.00008 -0.00850 -2.37852 D29 -1.60830 0.00003 -0.00885 0.00044 -0.00842 -1.61672 D30 -0.95764 0.00011 -0.00855 0.00039 -0.00804 -0.96568 D31 -0.00349 0.00004 -0.00171 0.00053 -0.00115 -0.00464 D32 -3.12087 0.00003 0.00157 -0.00037 0.00121 -3.11965 D33 3.13995 -0.00012 0.00094 -0.00216 -0.00123 3.13872 D34 0.02258 -0.00012 0.00422 -0.00307 0.00113 0.02371 D35 1.04197 0.00005 -0.00056 0.00013 -0.00041 1.04156 D36 -2.07541 0.00005 0.00272 -0.00077 0.00195 -2.07346 D37 1.11391 -0.00007 0.00004 -0.00034 -0.00050 1.11341 D38 1.81625 -0.00000 -0.00452 -0.00015 -0.00473 1.81151 D39 2.58353 0.00006 -0.00660 0.00019 -0.00641 2.57712 D40 -3.02260 0.00009 -0.01345 0.00072 -0.01246 -3.03507 D41 0.23105 0.00016 0.04500 0.00135 0.04644 0.27749 D42 -0.99616 0.00001 -0.00234 0.00110 -0.00145 -0.99762 D43 -0.29383 0.00008 -0.00691 0.00129 -0.00569 -0.29951 D44 0.47346 0.00014 -0.00899 0.00163 -0.00736 0.46610 D45 1.15051 0.00017 -0.01584 0.00216 -0.01342 1.13709 D46 -1.87902 0.00024 0.04261 0.00279 0.04549 -1.83354 D47 -0.00116 -0.00002 0.00171 -0.00055 0.00116 -0.00000 D48 -3.11043 -0.00002 0.00173 -0.00082 0.00090 -3.10953 D49 3.11624 -0.00002 -0.00156 0.00034 -0.00121 3.11503 D50 0.00697 -0.00002 -0.00154 0.00007 -0.00147 0.00550 D51 0.00538 -0.00001 -0.00105 0.00035 -0.00072 0.00466 D52 -3.12066 0.00001 -0.00087 0.00047 -0.00041 -3.12107 D53 3.11458 -0.00000 -0.00108 0.00063 -0.00046 3.11412 D54 -0.01146 0.00001 -0.00090 0.00075 -0.00016 -0.01162 D55 -0.00119 -0.00000 -0.00002 -0.00026 -0.00022 -0.00141 D56 -3.12357 0.00004 0.00135 -0.00001 0.00139 -3.12219 D57 3.11833 -0.00001 -0.00074 0.00005 -0.00068 3.11765 D58 -0.00406 0.00003 0.00062 0.00031 0.00093 -0.00313 D59 0.00173 -0.00000 0.00005 0.00034 0.00029 0.00202 D60 3.10894 0.00003 -0.00068 0.00089 0.00019 3.10913 D61 -3.11778 0.00000 0.00076 0.00004 0.00075 -3.11703 D62 -0.01057 0.00003 0.00004 0.00059 0.00065 -0.00993 D63 -0.92155 0.00013 -0.00852 0.00077 -0.00765 -0.92920 D64 -2.76206 -0.00003 -0.00067 0.00030 -0.00040 -2.76246 D65 2.76059 -0.00005 -0.00016 -0.00002 -0.00019 2.76040 D66 0.00020 0.00001 -0.00002 0.00008 0.00006 0.00025 D67 -3.12454 0.00004 -0.00002 0.00039 0.00037 -3.12417 D68 3.12256 -0.00004 -0.00140 -0.00017 -0.00156 3.12100 D69 -0.00217 -0.00001 -0.00140 0.00014 -0.00125 -0.00342 D70 -0.98374 0.00008 0.00122 0.00049 0.00161 -0.98213 D71 -0.27490 0.00010 -0.00409 0.00080 -0.00334 -0.27824 D72 -2.76177 -0.00005 -0.00098 0.00037 -0.00057 -2.76234 D73 2.76103 -0.00007 -0.00043 0.00016 -0.00022 2.76081 D74 0.00087 -0.00001 0.00005 0.00013 0.00012 0.00100 D75 -3.10332 0.00001 -0.00020 0.00009 -0.00011 -3.10343 D76 3.12563 -0.00004 0.00006 -0.00018 -0.00018 3.12546 D77 0.02145 -0.00002 -0.00019 -0.00023 -0.00041 0.02104 D78 -0.31595 0.00004 0.00175 -0.00013 0.00154 -0.31441 D79 0.45775 0.00010 0.00192 0.00009 0.00183 0.45958 D80 2.76324 0.00001 0.00039 -0.00007 0.00038 2.76362 D81 -2.75877 -0.00003 0.00055 -0.00044 0.00027 -2.75850 D82 -0.00161 0.00001 -0.00007 -0.00030 -0.00026 -0.00186 D83 -3.10888 -0.00002 0.00067 -0.00084 -0.00013 -3.10900 D84 3.10243 -0.00002 0.00030 -0.00029 0.00005 3.10248 D85 -0.00484 -0.00004 0.00104 -0.00083 0.00018 -0.00467 D86 0.43164 0.00001 0.00285 -0.00086 0.00196 0.43360 D87 1.04983 0.00004 0.01094 -0.00111 0.00948 1.05931 D88 -2.76666 0.00006 0.00221 -0.00066 0.00165 -2.76502 D89 2.75820 0.00004 0.00195 -0.00055 0.00147 2.75967 D90 1.07208 -0.00003 0.00038 -0.00005 0.00023 1.07230 D91 -1.13707 -0.00000 -0.05072 -0.00097 -0.05183 -1.18890 D92 -2.76362 0.00010 0.00048 0.00027 0.00078 -2.76284 D93 2.76203 0.00005 0.00045 -0.00002 0.00052 2.76256 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.021188 0.001800 NO RMS Displacement 0.005568 0.001200 NO Predicted change in Energy=-9.103408D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062902 -0.310029 -0.046657 2 6 0 -0.059352 -0.062280 1.448829 3 6 0 1.246992 0.008478 2.135767 4 6 0 2.555979 -0.073941 1.553031 5 6 0 3.509604 0.080231 2.590013 6 6 0 2.805104 0.264486 3.814785 7 6 0 1.416788 0.224948 3.539780 8 1 0 0.610637 0.349212 4.244109 9 1 0 3.254389 0.436950 4.780406 10 1 0 4.581740 0.084386 2.469562 11 1 0 2.775535 -0.228090 0.508556 12 8 0 -1.101646 0.049169 2.068336 13 1 0 -1.082975 -0.236595 -0.418248 14 1 0 0.575074 0.405552 -0.569949 15 1 0 0.325879 -1.310380 -0.258648 16 6 0 3.394942 3.526444 2.685796 17 6 0 3.030375 3.357191 1.320395 18 6 0 1.610551 3.326529 1.246616 19 6 0 1.095564 3.477045 2.565567 20 6 0 2.198295 3.602092 3.454390 21 1 0 2.138703 3.701655 4.526816 22 1 0 0.053561 3.460900 2.843840 23 1 0 1.024320 3.194823 0.350630 24 1 0 3.712131 3.249986 0.491234 25 1 0 4.400874 3.567284 3.073150 26 26 0 2.287976 1.774358 2.463874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515873 0.000000 3 C 2.565199 1.477642 0.000000 4 C 3.077869 2.617432 1.435207 0.000000 5 C 4.457256 3.749674 2.308874 1.417216 0.000000 6 C 4.844199 3.729562 2.304855 2.300462 1.424900 7 C 3.916404 2.575571 1.430715 2.309602 2.302799 8 H 4.393055 2.903756 2.228487 3.347434 3.348492 9 H 5.904484 4.725412 3.347738 3.341367 2.233877 10 H 5.297134 4.754277 3.352272 2.229082 1.078889 11 H 2.893389 2.991353 2.245044 1.078376 2.228538 12 O 2.383529 1.217615 2.349959 3.695797 4.640769 13 H 1.088127 2.136391 3.465804 4.141785 5.499254 14 H 1.092201 2.167217 2.816033 2.942948 4.324657 15 H 1.093980 2.149799 2.884625 3.127988 4.492747 16 C 5.843074 5.132365 4.158402 3.866495 3.449450 17 C 4.988557 4.610389 3.880614 3.471575 3.546838 18 C 4.206847 3.783318 3.454306 3.542728 3.993691 19 C 4.744227 3.886870 3.498374 3.970836 4.167317 20 C 5.716208 4.748354 3.944339 4.154072 3.856188 21 H 6.469724 5.335977 4.489078 4.824172 4.329583 22 H 4.752730 3.790989 3.720868 4.519223 4.841237 23 H 3.691053 3.604040 3.659111 3.804807 4.570793 24 H 5.216695 5.110007 4.391899 3.675947 3.806999 25 H 6.685211 5.975430 4.846727 4.355791 3.631435 26 Fe 4.021699 3.148572 2.075966 2.077899 2.092451 6 7 8 9 10 6 C 0.000000 7 C 1.415843 0.000000 8 H 2.237674 1.077683 0.000000 9 H 1.078900 2.227302 2.699025 0.000000 10 H 2.235732 3.343957 4.357616 2.688152 0.000000 11 H 3.342851 3.352575 4.355963 4.349745 2.684318 12 O 4.284757 2.922081 2.784946 5.145944 5.697640 13 H 5.769472 4.704022 4.994904 6.803851 6.366434 14 H 4.921263 4.198926 4.814519 5.983813 5.039360 15 H 5.021914 4.239738 4.807303 6.084521 5.244127 16 C 3.501841 3.942367 4.502832 3.735254 3.647328 17 C 3.979642 4.164166 4.842641 4.533174 3.799812 18 C 4.171158 3.862118 4.341568 4.851757 4.564543 19 C 3.847546 3.410046 3.582736 4.336844 4.865468 20 C 3.411409 3.467441 3.704800 3.590512 4.361760 21 H 3.572842 3.685497 3.695102 3.459387 4.825490 22 H 4.327907 3.579679 3.457410 4.810391 5.660859 23 H 4.874262 4.375485 4.840229 5.674679 5.178796 24 H 4.558717 4.869609 5.667259 5.149728 3.832888 25 H 3.742323 4.504856 5.108134 3.745417 3.539436 26 Fe 2.090956 2.077791 2.830856 2.844105 2.849103 11 12 13 14 15 11 H 0.000000 12 O 4.188355 0.000000 13 H 3.968266 2.503020 0.000000 14 H 2.531147 3.146260 1.784515 0.000000 15 H 2.785816 3.049764 1.778583 1.761655 0.000000 16 C 4.384126 5.717692 6.621729 5.318975 6.440789 17 C 3.684870 5.345655 5.732175 4.279495 5.620845 18 C 3.812773 4.332705 4.766834 3.592246 5.041541 19 C 4.558686 4.101866 5.238350 4.420005 5.611421 20 C 4.866358 5.043215 6.363928 5.389622 6.436224 21 H 5.656400 5.466685 7.095258 6.267874 7.162925 22 H 5.145030 3.684537 5.060079 4.610974 5.697781 23 H 3.848120 4.167180 4.099572 2.971417 4.599553 24 H 3.602017 5.992072 5.998036 4.365551 5.729395 25 H 4.860425 6.607913 7.532062 6.156741 7.176216 26 Fe 2.840911 3.823907 4.869689 3.743226 4.558241 16 17 18 19 20 16 C 0.000000 17 C 1.423332 0.000000 18 C 2.301142 1.422070 0.000000 19 C 2.303049 2.303977 1.423903 0.000000 20 C 1.424228 2.303534 2.301227 1.421851 0.000000 21 H 2.235663 3.345873 3.343558 2.232731 1.078685 22 H 3.345758 3.345603 2.234591 1.078641 2.234411 23 H 3.344072 2.234069 1.078798 2.233981 3.343264 24 H 2.234533 1.078792 2.234524 3.346765 3.346038 25 H 1.078708 2.234850 3.343664 3.345274 2.235601 26 Fe 2.084329 2.089033 2.085631 2.081185 2.080812 21 22 23 24 25 21 H 0.000000 22 H 2.690388 0.000000 23 H 4.351926 2.688730 0.000000 24 H 4.354951 4.354810 2.692050 0.000000 25 H 2.692326 4.354656 4.353385 2.690973 0.000000 26 Fe 2.827099 2.825139 2.842595 2.845523 2.837277 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.059793 -0.996499 -1.050565 2 6 0 2.430888 -0.436156 0.209740 3 6 0 1.385602 0.597643 0.061209 4 6 0 0.828561 1.121114 -1.153494 5 6 0 -0.169139 2.066572 -0.808232 6 6 0 -0.243029 2.132305 0.613231 7 6 0 0.706523 1.229809 1.150320 8 1 0 0.892765 1.025615 2.191962 9 1 0 -0.928398 2.742079 1.181095 10 1 0 -0.784221 2.620242 -1.500422 11 1 0 1.119691 0.844542 -2.154316 12 8 0 2.794431 -0.808203 1.310651 13 1 0 3.731958 -1.809328 -0.783126 14 1 0 2.300290 -1.357170 -1.747683 15 1 0 3.627670 -0.213882 -1.562249 16 6 0 -2.677189 -0.233962 -0.246151 17 6 0 -1.926814 -0.990384 -1.189886 18 6 0 -1.024470 -1.819629 -0.468491 19 6 0 -1.215829 -1.577439 0.921553 20 6 0 -2.238130 -0.598787 1.058669 21 1 0 -2.593818 -0.180886 1.987327 22 1 0 -0.656891 -2.029674 1.725629 23 1 0 -0.307161 -2.501251 -0.898218 24 1 0 -2.013498 -0.929083 -2.263441 25 1 0 -3.430006 0.502736 -0.478858 26 26 0 -0.646709 0.184006 -0.029628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1214596 0.6220918 0.5376281 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.2939598299 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.04D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000285 -0.000450 0.000053 Ang= -0.06 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) = -1803.60877628 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037710 -0.000028873 -0.000041336 2 6 -0.000167064 -0.000230801 0.000188386 3 6 0.000474560 0.000168632 -0.000626450 4 6 -0.000037538 -0.000475055 -0.000783155 5 6 0.000209306 0.000130722 -0.000018220 6 6 0.000099756 0.000020394 0.000320445 7 6 -0.000130004 0.000045461 0.000449299 8 1 -0.000055645 0.000014091 -0.000074326 9 1 -0.000003750 -0.000053676 -0.000002130 10 1 -0.000022430 -0.000028083 -0.000057580 11 1 0.000514199 0.000396904 0.000069008 12 8 -0.000436033 0.000092817 0.000217892 13 1 -0.000012216 0.000002363 -0.000069918 14 1 0.000053477 0.000007315 -0.000052181 15 1 0.000034317 0.000020763 -0.000045276 16 6 -0.000160805 -0.000132726 0.000187463 17 6 0.000111208 -0.000101470 0.000154460 18 6 0.000056049 -0.000140053 -0.000037912 19 6 -0.000030253 -0.000123850 0.000211820 20 6 0.000640541 0.000076197 -0.000780917 21 1 0.000063587 0.000115046 0.000002977 22 1 0.000006263 -0.000017509 -0.000027741 23 1 -0.000030382 -0.000054072 0.000027114 24 1 -0.000049813 -0.000052986 -0.000006924 25 1 0.000019027 0.000028737 -0.000009965 26 26 -0.001108649 0.000319715 0.000805168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108649 RMS 0.000276225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493296 RMS 0.000097806 Search for a local minimum. Step number 17 out of a maximum of 156 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 9 10 11 12 13 14 15 16 17 DE= -1.79D-05 DEPred=-9.10D-06 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 1.1689D+00 2.7710D-01 Trust test= 1.97D+00 RLast= 9.24D-02 DXMaxT set to 6.95D-01 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00110 0.00233 0.00294 0.01255 0.01774 Eigenvalues --- 0.01790 0.01823 0.02653 0.02977 0.03187 Eigenvalues --- 0.03192 0.03402 0.03583 0.03650 0.03760 Eigenvalues --- 0.03798 0.03976 0.04094 0.04547 0.04939 Eigenvalues --- 0.04999 0.05129 0.05293 0.05731 0.06052 Eigenvalues --- 0.07026 0.07189 0.07711 0.08309 0.10480 Eigenvalues --- 0.11832 0.12570 0.12832 0.14836 0.15924 Eigenvalues --- 0.15957 0.16003 0.16012 0.16142 0.16414 Eigenvalues --- 0.17328 0.17653 0.19343 0.19538 0.24006 Eigenvalues --- 0.25012 0.25390 0.28585 0.30188 0.31725 Eigenvalues --- 0.31875 0.34010 0.34803 0.34823 0.34897 Eigenvalues --- 0.35231 0.36031 0.36150 0.36152 0.36152 Eigenvalues --- 0.36152 0.36153 0.36155 0.36170 0.36178 Eigenvalues --- 0.36190 0.36385 0.37568 0.39617 0.42367 Eigenvalues --- 0.57160 0.97558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.17723898D-05. 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: 1.67091 -0.12902 -0.95467 0.02556 0.38723 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00603049 RMS(Int)= 0.00011303 Iteration 2 RMS(Cart)= 0.00012856 RMS(Int)= 0.00009283 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86459 0.00020 -0.00055 0.00047 -0.00008 2.86450 R2 2.05626 0.00004 -0.00009 0.00009 -0.00000 2.05626 R3 2.06396 0.00006 -0.00002 0.00012 0.00010 2.06406 R4 2.06732 0.00000 0.00000 -0.00000 -0.00000 2.06732 R5 2.79234 0.00042 -0.00078 0.00092 0.00013 2.79247 R6 2.30096 0.00049 -0.00093 0.00056 -0.00037 2.30059 R7 2.71215 0.00025 -0.00083 0.00078 -0.00022 2.71192 R8 2.70366 0.00042 -0.00011 0.00059 0.00051 2.70417 R9 3.92301 0.00005 -0.00274 0.00116 -0.00152 3.92149 R10 2.67815 0.00020 0.00031 0.00007 0.00036 2.67851 R11 2.03784 -0.00002 0.00019 -0.00011 0.00008 2.03791 R12 3.92666 0.00004 -0.00403 0.00164 -0.00230 3.92436 R13 2.69267 0.00029 -0.00086 0.00071 -0.00020 2.69247 R14 2.03881 -0.00002 0.00002 -0.00002 0.00001 2.03881 R15 2.67556 0.00021 -0.00094 0.00048 -0.00047 2.67509 R16 2.03882 -0.00001 0.00021 -0.00013 0.00008 2.03890 R17 2.03653 -0.00000 -0.00004 0.00000 -0.00004 2.03648 R18 2.68971 -0.00001 0.00012 -0.00024 -0.00008 2.68963 R19 2.69140 -0.00021 0.00041 -0.00087 -0.00015 2.69125 R20 2.03846 0.00002 -0.00001 0.00002 0.00001 2.03847 R21 3.93881 -0.00007 -0.00046 0.00004 -0.00059 3.93822 R22 2.68732 0.00002 0.00024 0.00002 0.00020 2.68753 R23 2.03862 -0.00002 -0.00004 0.00002 -0.00003 2.03859 R24 3.94770 -0.00020 -0.00139 -0.00059 -0.00196 3.94574 R25 2.69079 0.00006 -0.00030 0.00027 -0.00007 2.69072 R26 2.03863 0.00000 0.00006 -0.00004 0.00002 2.03865 R27 3.94127 -0.00022 0.00008 -0.00121 -0.00103 3.94024 R28 2.68691 0.00006 -0.00008 0.00007 -0.00002 2.68689 R29 2.03834 -0.00001 0.00000 -0.00001 -0.00001 2.03833 R30 3.93287 -0.00016 0.00253 -0.00141 0.00110 3.93397 R31 2.03842 0.00001 -0.00003 0.00003 -0.00000 2.03842 R32 3.93216 -0.00009 0.00224 -0.00063 0.00153 3.93370 A1 1.90505 0.00009 -0.00006 0.00053 0.00048 1.90553 A2 1.94360 0.00001 -0.00036 -0.00008 -0.00044 1.94316 A3 1.91749 0.00004 0.00007 0.00007 0.00014 1.91763 A4 1.91745 -0.00004 -0.00002 -0.00009 -0.00011 1.91735 A5 1.90571 -0.00003 0.00046 -0.00015 0.00031 1.90602 A6 1.87410 -0.00006 -0.00008 -0.00031 -0.00038 1.87371 A7 2.05842 -0.00015 -0.00021 -0.00033 -0.00054 2.05788 A8 2.11169 0.00004 0.00032 0.00008 0.00040 2.11209 A9 2.11281 0.00011 -0.00012 0.00026 0.00014 2.11296 A10 2.23295 0.00020 0.00265 0.00007 0.00282 2.23577 A11 2.17533 -0.00015 -0.00286 -0.00003 -0.00289 2.17243 A12 2.16220 -0.00004 0.00013 0.00082 0.00092 2.16311 A13 1.87433 -0.00005 0.00021 -0.00001 0.00012 1.87445 A14 1.22035 0.00010 0.00091 -0.00030 0.00059 1.22095 A15 1.88638 0.00001 -0.00030 -0.00013 -0.00031 1.88607 A16 2.19835 0.00011 -0.00025 0.00097 0.00062 2.19897 A17 2.19846 -0.00012 0.00051 -0.00083 -0.00031 2.19814 A18 1.23373 0.00008 0.00063 -0.00058 0.00010 1.23383 A19 2.18705 -0.00018 -0.00127 -0.00134 -0.00264 2.18440 A20 1.88632 0.00006 -0.00006 0.00031 0.00020 1.88652 A21 2.19864 -0.00009 -0.00034 -0.00025 -0.00056 2.19808 A22 2.19789 0.00003 0.00032 -0.00002 0.00032 2.19821 A23 1.89046 -0.00004 0.00032 -0.00023 0.00006 1.89051 A24 2.19454 0.00002 -0.00034 0.00012 -0.00020 2.19434 A25 2.19770 0.00002 0.00004 0.00010 0.00015 2.19785 A26 1.88726 0.00002 -0.00017 0.00007 -0.00006 1.88720 A27 2.17734 -0.00010 -0.00012 -0.00041 -0.00055 2.17679 A28 2.21847 0.00008 0.00027 0.00035 0.00061 2.21908 A29 1.88473 0.00002 0.00003 -0.00015 -0.00003 1.88470 A30 2.19917 0.00002 0.00035 -0.00013 0.00022 2.19939 A31 2.19904 -0.00005 -0.00039 0.00029 -0.00021 2.19883 A32 2.17161 0.00005 -0.00105 0.00046 -0.00063 2.17098 A33 1.88396 0.00002 -0.00022 0.00022 -0.00005 1.88391 A34 2.19847 -0.00002 -0.00054 0.00022 -0.00025 2.19823 A35 2.20055 -0.00000 0.00072 -0.00044 0.00025 2.20080 A36 2.17730 -0.00002 -0.00241 0.00018 -0.00219 2.17511 A37 1.88679 -0.00006 0.00019 -0.00018 0.00003 1.88682 A38 2.19972 0.00003 0.00044 -0.00006 0.00040 2.20012 A39 2.19653 0.00003 -0.00064 0.00024 -0.00043 2.19610 A40 2.17777 -0.00002 -0.00070 -0.00009 -0.00073 2.17703 A41 1.88372 -0.00003 0.00009 -0.00038 -0.00011 1.88361 A42 2.19787 -0.00001 0.00197 -0.00074 0.00130 2.19917 A43 2.20094 0.00004 -0.00206 0.00113 -0.00118 2.19976 A44 2.15777 0.00001 0.00054 0.00004 0.00059 2.15836 A45 1.88558 0.00004 -0.00009 0.00049 0.00016 1.88574 A46 2.19919 -0.00006 -0.00080 -0.00008 -0.00083 2.19836 A47 2.19785 0.00002 0.00089 -0.00040 0.00068 2.19854 A48 2.16123 0.00007 0.00043 0.00065 0.00110 2.16232 A49 2.39824 0.00002 -0.00070 0.00011 -0.00049 2.39774 A50 1.95837 0.00000 0.00030 0.00036 0.00071 1.95908 A51 2.00022 0.00003 0.00137 0.00061 0.00192 2.00214 A52 2.49942 0.00006 0.00128 0.00089 0.00192 2.50134 A53 2.38312 -0.00008 -0.00191 -0.00067 -0.00239 2.38074 A54 1.96946 -0.00002 -0.00565 0.00005 -0.00538 1.96408 A55 2.03537 0.00005 -0.00616 0.00058 -0.00545 2.02992 A56 2.53755 0.00013 -0.00391 0.00099 -0.00300 2.53455 A57 3.04712 -0.00017 0.00364 -0.00122 0.00218 3.04930 A58 1.16913 0.00006 0.00005 0.00025 0.00028 1.16941 A59 1.17164 0.00002 -0.00031 0.00027 -0.00005 1.17159 A60 1.17068 0.00005 -0.00011 0.00032 0.00019 1.17087 A61 1.17054 0.00001 0.00001 -0.00014 0.00001 1.17054 A62 1.17030 0.00007 -0.00044 0.00021 -0.00016 1.17014 A63 3.17187 0.00005 0.00106 0.00088 0.00187 3.17374 A64 3.19862 -0.00005 0.00071 0.00001 0.00058 3.19919 D1 -3.04420 0.00003 -0.00149 0.00058 -0.00091 -3.04511 D2 0.12159 -0.00001 -0.00095 -0.00011 -0.00106 0.12054 D3 -0.92420 0.00004 -0.00178 0.00077 -0.00101 -0.92521 D4 2.24159 0.00000 -0.00124 0.00009 -0.00116 2.24044 D5 1.14986 -0.00001 -0.00206 0.00039 -0.00167 1.14819 D6 -1.96753 -0.00005 -0.00152 -0.00030 -0.00182 -1.96935 D7 0.04998 -0.00006 0.00126 -0.00171 -0.00050 0.04948 D8 -3.13269 0.00001 0.00170 -0.00063 0.00106 -3.13162 D9 1.61841 -0.00001 0.00221 -0.00075 0.00151 1.61992 D10 -3.11583 -0.00002 0.00072 -0.00103 -0.00035 -3.11618 D11 -0.01531 0.00004 0.00117 0.00005 0.00121 -0.01410 D12 -1.54740 0.00003 0.00168 -0.00007 0.00166 -1.54574 D13 3.11364 0.00000 0.00080 0.00046 0.00125 3.11489 D14 -0.02972 0.00016 0.00115 0.00293 0.00407 -0.02565 D15 0.00746 -0.00005 0.00048 -0.00046 -0.00003 0.00744 D16 -3.13590 0.00010 0.00084 0.00200 0.00279 -3.13311 D17 -3.11511 -0.00004 0.00015 -0.00135 -0.00120 -3.11632 D18 0.01109 -0.00003 -0.00074 -0.00049 -0.00123 0.00986 D19 -0.00746 0.00002 0.00058 -0.00046 0.00015 -0.00731 D20 3.11874 0.00003 -0.00030 0.00040 0.00012 3.11886 D21 -1.05621 -0.00003 0.00097 -0.00053 0.00039 -1.05581 D22 2.06999 -0.00002 0.00009 0.00033 0.00036 2.07036 D23 -0.97677 -0.00020 -0.01381 -0.00035 -0.01411 -0.99088 D24 -0.30310 -0.00014 -0.01263 0.00030 -0.01234 -0.31544 D25 0.45871 -0.00008 -0.01276 0.00080 -0.01199 0.44672 D26 1.10974 -0.00002 -0.01273 0.00130 -0.01130 1.09844 D27 -3.05219 -0.00008 -0.01087 -0.00012 -0.01091 -3.06310 D28 -2.37852 -0.00002 -0.00970 0.00054 -0.00915 -2.38767 D29 -1.61672 0.00004 -0.00982 0.00104 -0.00879 -1.62551 D30 -0.96568 0.00011 -0.00979 0.00153 -0.00810 -0.97378 D31 -0.00464 0.00007 -0.00135 0.00121 -0.00011 -0.00475 D32 -3.11965 0.00003 0.00206 -0.00051 0.00157 -3.11808 D33 3.13872 -0.00009 -0.00166 -0.00126 -0.00293 3.13579 D34 0.02371 -0.00013 0.00175 -0.00298 -0.00125 0.02246 D35 1.04156 0.00008 -0.00052 0.00078 0.00027 1.04183 D36 -2.07346 0.00004 0.00289 -0.00094 0.00196 -2.07150 D37 1.11341 -0.00006 0.00010 -0.00087 -0.00101 1.11240 D38 1.81151 0.00001 -0.00486 -0.00043 -0.00536 1.80615 D39 2.57712 0.00005 -0.00682 -0.00017 -0.00698 2.57014 D40 -3.03507 0.00010 -0.01398 0.00044 -0.01322 -3.04829 D41 0.27749 0.00013 0.05191 0.00060 0.05262 0.33010 D42 -0.99762 0.00003 -0.00093 0.00053 -0.00065 -0.99827 D43 -0.29951 0.00010 -0.00589 0.00097 -0.00500 -0.30452 D44 0.46610 0.00015 -0.00784 0.00122 -0.00662 0.45948 D45 1.13709 0.00020 -0.01501 0.00184 -0.01286 1.12424 D46 -1.83354 0.00022 0.05088 0.00199 0.05298 -1.78056 D47 -0.00000 -0.00006 0.00172 -0.00150 0.00021 0.00021 D48 -3.10953 -0.00005 0.00129 -0.00126 0.00001 -3.10952 D49 3.11503 -0.00002 -0.00170 0.00021 -0.00149 3.11354 D50 0.00550 -0.00001 -0.00213 0.00045 -0.00169 0.00380 D51 0.00466 0.00002 -0.00142 0.00121 -0.00023 0.00443 D52 -3.12107 0.00001 -0.00050 0.00033 -0.00018 -3.12126 D53 3.11412 0.00002 -0.00100 0.00097 -0.00004 3.11408 D54 -0.01162 0.00001 -0.00008 0.00010 0.00001 -0.01161 D55 -0.00141 -0.00000 -0.00013 -0.00016 -0.00021 -0.00162 D56 -3.12219 0.00003 0.00192 -0.00015 0.00182 -3.12037 D57 3.11765 0.00000 -0.00079 0.00007 -0.00071 3.11693 D58 -0.00313 0.00003 0.00125 0.00007 0.00132 -0.00181 D59 0.00202 -0.00001 0.00011 0.00031 0.00030 0.00233 D60 3.10913 0.00003 -0.00000 0.00076 0.00072 3.10985 D61 -3.11703 -0.00001 0.00076 0.00010 0.00080 -3.11624 D62 -0.00993 0.00003 0.00065 0.00054 0.00122 -0.00871 D63 -0.92920 0.00014 -0.00929 0.00154 -0.00761 -0.93681 D64 -2.76246 -0.00001 -0.00062 0.00034 -0.00031 -2.76277 D65 2.76040 -0.00005 -0.00032 0.00009 -0.00025 2.76016 D66 0.00025 0.00001 0.00010 -0.00006 0.00004 0.00030 D67 -3.12417 0.00003 0.00060 0.00006 0.00065 -3.12352 D68 3.12100 -0.00002 -0.00197 -0.00005 -0.00200 3.11900 D69 -0.00342 -0.00000 -0.00146 0.00006 -0.00140 -0.00482 D70 -0.98213 0.00006 0.00118 0.00169 0.00276 -0.97937 D71 -0.27824 0.00012 -0.00440 0.00159 -0.00285 -0.28109 D72 -2.76234 -0.00003 -0.00090 0.00046 -0.00040 -2.76274 D73 2.76081 -0.00006 -0.00041 0.00027 -0.00010 2.76072 D74 0.00100 -0.00001 -0.00003 0.00025 0.00015 0.00114 D75 -3.10343 0.00000 0.00008 -0.00015 -0.00007 -3.10349 D76 3.12546 -0.00003 -0.00052 0.00014 -0.00045 3.12501 D77 0.02104 -0.00002 -0.00040 -0.00027 -0.00066 0.02038 D78 -0.31441 0.00002 0.00193 0.00044 0.00226 -0.31215 D79 0.45958 0.00009 0.00205 0.00053 0.00240 0.46198 D80 2.76362 0.00001 0.00063 -0.00023 0.00047 2.76409 D81 -2.75850 -0.00005 0.00064 -0.00050 0.00031 -2.75819 D82 -0.00186 0.00001 -0.00005 -0.00035 -0.00028 -0.00214 D83 -3.10900 -0.00003 0.00010 -0.00080 -0.00066 -3.10966 D84 3.10248 -0.00000 -0.00005 0.00000 0.00000 3.10248 D85 -0.00467 -0.00004 0.00010 -0.00045 -0.00038 -0.00504 D86 0.43360 -0.00002 0.00318 -0.00092 0.00222 0.43582 D87 1.05931 -0.00000 0.01149 -0.00112 0.00997 1.06928 D88 -2.76502 0.00002 0.00247 -0.00093 0.00165 -2.76337 D89 2.75967 0.00001 0.00217 -0.00082 0.00143 2.76111 D90 1.07230 -0.00005 0.00131 -0.00092 0.00026 1.07256 D91 -1.18890 0.00001 -0.05742 -0.00060 -0.05816 -1.24706 D92 -2.76284 0.00006 0.00119 -0.00010 0.00114 -2.76170 D93 2.76256 0.00002 0.00091 -0.00027 0.00075 2.76331 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.022593 0.001800 NO RMS Displacement 0.006149 0.001200 NO Predicted change in Energy=-1.075369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068495 -0.308599 -0.043258 2 6 0 -0.060412 -0.064543 1.452773 3 6 0 1.248552 0.007992 2.134671 4 6 0 2.556958 -0.069612 1.550264 5 6 0 3.511202 0.083489 2.587095 6 6 0 2.807579 0.262398 3.813043 7 6 0 1.419306 0.220404 3.539466 8 1 0 0.613212 0.340418 4.244561 9 1 0 3.257671 0.432867 4.778688 10 1 0 4.583133 0.091779 2.465014 11 1 0 2.776341 -0.217503 0.504807 12 8 0 -1.100419 0.042704 2.076466 13 1 0 -1.090005 -0.238071 -0.411444 14 1 0 0.565027 0.410906 -0.566694 15 1 0 0.323855 -1.306676 -0.259349 16 6 0 3.393543 3.525396 2.690695 17 6 0 3.036265 3.353067 1.323795 18 6 0 1.616714 3.324372 1.242318 19 6 0 1.094727 3.479235 2.557973 20 6 0 2.192838 3.605185 3.452359 21 1 0 2.128344 3.708392 4.524154 22 1 0 0.051538 3.465690 2.831884 23 1 0 1.034833 3.190642 0.343789 24 1 0 3.722603 3.240879 0.499104 25 1 0 4.397295 3.565150 3.083787 26 26 0 2.285933 1.774442 2.466020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515830 0.000000 3 C 2.564804 1.477712 0.000000 4 C 3.080492 2.619190 1.435088 0.000000 5 C 4.459453 3.750337 2.308673 1.417406 0.000000 6 C 4.844471 3.728691 2.304825 2.300698 1.424796 7 C 3.915266 2.573916 1.430987 2.309824 2.302561 8 H 4.389914 2.900318 2.228408 3.347463 3.348366 9 H 5.904601 4.724278 3.347820 3.341587 2.233702 10 H 5.299941 4.755164 3.351951 2.228946 1.078892 11 H 2.898580 2.994863 2.245315 1.078416 2.228573 12 O 2.383592 1.217418 2.349948 3.696742 4.639984 13 H 1.088126 2.136699 3.465848 4.144516 5.501431 14 H 1.092255 2.166905 2.815479 2.946218 4.328225 15 H 1.093980 2.149865 2.883531 3.129181 4.493772 16 C 5.844632 5.133217 4.157195 3.863229 3.445475 17 C 4.991609 4.613687 3.878526 3.463489 3.537178 18 C 4.206080 3.787055 3.454013 3.535254 3.987585 19 C 4.739955 3.887696 3.500339 3.968364 4.167888 20 C 5.714076 4.747882 3.945602 4.153876 3.858641 21 H 6.467115 5.334704 4.491839 4.827116 4.336406 22 H 4.746167 3.791705 3.724865 4.518632 4.844427 23 H 3.689420 3.609105 3.658167 3.794957 4.562808 24 H 5.221625 5.113365 4.387204 3.663744 3.791241 25 H 6.687872 5.975453 4.844458 4.353164 3.626821 26 Fe 4.022296 3.148630 2.075161 2.076680 2.091714 6 7 8 9 10 6 C 0.000000 7 C 1.415596 0.000000 8 H 2.237755 1.077660 0.000000 9 H 1.078940 2.227195 2.699445 0.000000 10 H 2.235818 3.343770 4.357624 2.688174 0.000000 11 H 3.343008 3.352978 4.356164 4.349795 2.683759 12 O 4.282104 2.919068 2.779533 5.142682 5.697029 13 H 5.769569 4.702821 4.991391 6.803669 6.369247 14 H 4.922722 4.198408 4.812013 5.985309 5.043637 15 H 5.021480 4.238276 4.804358 6.084004 5.245883 16 C 3.500025 3.942207 4.504312 3.733887 3.640849 17 C 3.975033 4.163812 4.845422 4.529114 3.785654 18 C 4.171627 3.866584 4.350225 4.853808 4.554589 19 C 3.854491 3.418868 3.595638 4.346293 4.863381 20 C 3.417927 3.473137 3.712345 3.599531 4.362612 21 H 3.583561 3.693021 3.703653 3.474080 4.831763 22 H 4.338146 3.592122 3.475407 4.823624 5.661556 23 H 4.873701 4.379780 4.849491 5.675796 5.166524 24 H 4.548715 4.865413 5.666519 5.139644 3.810793 25 H 3.737269 4.501488 5.105446 3.739336 3.532948 26 Fe 2.091139 2.078067 2.831542 2.844738 2.847540 11 12 13 14 15 11 H 0.000000 12 O 4.191310 0.000000 13 H 3.973484 2.503725 0.000000 14 H 2.536321 3.145723 1.784490 0.000000 15 H 2.790147 3.050478 1.778777 1.761451 0.000000 16 C 4.378166 5.718576 6.624889 5.320821 6.440083 17 C 3.672502 5.351371 5.738766 4.282205 5.619317 18 C 3.799149 4.341423 4.769932 3.587040 5.037171 19 C 4.550735 4.106125 5.235347 4.411210 5.606826 20 C 4.862251 5.042806 6.362126 5.385720 6.433992 21 H 5.655767 5.463822 7.091719 6.263714 7.161634 22 H 5.138652 3.689782 5.053726 4.598447 5.692570 23 H 3.830695 4.179830 4.103826 2.962538 4.592944 24 H 3.585506 5.998160 6.007777 4.372066 5.727739 25 H 4.856655 6.606601 7.536020 6.161295 7.176641 26 Fe 2.838080 3.823355 4.871033 3.744076 4.557486 16 17 18 19 20 16 C 0.000000 17 C 1.423292 0.000000 18 C 2.301158 1.422177 0.000000 19 C 2.303107 2.304058 1.423868 0.000000 20 C 1.424146 2.303415 2.301099 1.421843 0.000000 21 H 2.235127 3.345576 3.343604 2.233102 1.078683 22 H 3.345519 3.345984 2.235278 1.078636 2.233744 23 H 3.344180 2.234395 1.078806 2.233715 3.343056 24 H 2.234345 1.078777 2.234749 3.346861 3.345835 25 H 1.078713 2.234940 3.343743 3.345268 2.235415 26 Fe 2.084015 2.087997 2.085086 2.081765 2.081623 21 22 23 24 25 21 H 0.000000 22 H 2.689945 0.000000 23 H 4.351929 2.689449 0.000000 24 H 4.354453 4.355355 2.692722 0.000000 25 H 2.691341 4.354188 4.353619 2.690902 0.000000 26 Fe 2.828589 2.826074 2.841608 2.843100 2.836569 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.059064 -1.000444 -1.049562 2 6 0 2.431955 -0.434957 0.209286 3 6 0 1.385457 0.597192 0.057153 4 6 0 0.824223 1.116951 -1.157073 5 6 0 -0.172165 2.063676 -0.810722 6 6 0 -0.240984 2.133586 0.610693 7 6 0 0.710327 1.232882 1.147026 8 1 0 0.900815 1.031492 2.188422 9 1 0 -0.924346 2.745237 1.179033 10 1 0 -0.790441 2.614171 -1.502603 11 1 0 1.109623 0.835876 -2.158335 12 8 0 2.797365 -0.801390 1.311243 13 1 0 3.733295 -1.810880 -0.780074 14 1 0 2.298289 -1.365812 -1.742922 15 1 0 3.623909 -0.219320 -1.566853 16 6 0 -2.677645 -0.231155 -0.238340 17 6 0 -1.930563 -0.982071 -1.189000 18 6 0 -1.026892 -1.816764 -0.475380 19 6 0 -1.214242 -1.583434 0.916690 20 6 0 -2.235486 -0.604990 1.062789 21 1 0 -2.589268 -0.192778 1.994709 22 1 0 -0.654285 -2.040655 1.717222 23 1 0 -0.310830 -2.495920 -0.911068 24 1 0 -2.019115 -0.912303 -2.261870 25 1 0 -3.430068 0.508152 -0.463963 26 26 0 -0.646339 0.183501 -0.026269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1219956 0.6218885 0.5376055 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.3556387729 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.04D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000016 -0.000590 0.000000 Ang= 0.07 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) = -1803.60878955 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022397 -0.000005707 -0.000090578 2 6 0.000175804 -0.000267671 -0.000197975 3 6 0.000105540 0.000114808 -0.000109778 4 6 -0.000056707 -0.000469683 -0.000756011 5 6 0.000168097 0.000130182 -0.000170220 6 6 0.000195210 0.000022237 0.000483960 7 6 -0.000179050 0.000066607 0.000323044 8 1 -0.000040734 -0.000005702 -0.000043643 9 1 -0.000017776 -0.000048669 -0.000022584 10 1 -0.000016161 -0.000050229 -0.000019651 11 1 0.000467463 0.000307370 0.000094106 12 8 -0.000610908 0.000106012 0.000320261 13 1 -0.000017161 -0.000009374 -0.000065521 14 1 0.000039381 0.000007254 -0.000047154 15 1 0.000010369 0.000011307 -0.000033045 16 6 -0.000198056 -0.000077847 0.000195612 17 6 0.000040721 -0.000073841 0.000174226 18 6 -0.000022527 -0.000139538 -0.000065932 19 6 0.000009141 -0.000124574 0.000461883 20 6 0.000675153 0.000008329 -0.000688296 21 1 -0.000015792 0.000091702 0.000005197 22 1 -0.000025903 -0.000014429 -0.000143660 23 1 0.000016442 -0.000033573 0.000000677 24 1 -0.000068976 -0.000000600 -0.000043797 25 1 0.000023433 0.000045687 -0.000033964 26 26 -0.000634606 0.000409943 0.000472842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756011 RMS 0.000238561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696027 RMS 0.000099789 Search for a local minimum. Step number 18 out of a maximum of 156 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 10 11 12 13 14 15 16 17 18 DE= -1.33D-05 DEPred=-1.08D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.1689D+00 3.1239D-01 Trust test= 1.23D+00 RLast= 1.04D-01 DXMaxT set to 6.95D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00099 0.00234 0.00294 0.01264 0.01777 Eigenvalues --- 0.01789 0.01824 0.02257 0.02980 0.03186 Eigenvalues --- 0.03190 0.03300 0.03578 0.03623 0.03758 Eigenvalues --- 0.03800 0.03895 0.04131 0.04540 0.04951 Eigenvalues --- 0.05090 0.05180 0.05443 0.05760 0.05918 Eigenvalues --- 0.07032 0.07138 0.07357 0.08403 0.10321 Eigenvalues --- 0.11871 0.12510 0.13052 0.14895 0.15927 Eigenvalues --- 0.15931 0.16003 0.16014 0.16112 0.16412 Eigenvalues --- 0.17259 0.17668 0.19306 0.19456 0.24075 Eigenvalues --- 0.25018 0.25308 0.28593 0.30292 0.31751 Eigenvalues --- 0.31870 0.34010 0.34800 0.34824 0.34900 Eigenvalues --- 0.35143 0.36048 0.36151 0.36152 0.36152 Eigenvalues --- 0.36153 0.36154 0.36158 0.36172 0.36176 Eigenvalues --- 0.36211 0.36437 0.37559 0.39794 0.42358 Eigenvalues --- 0.56701 1.02444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.02585299D-05. 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: 2.42946 -1.51079 -0.82931 1.32219 -0.12951 RFO-DIIS coefs: -0.28205 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00246489 RMS(Int)= 0.00017437 Iteration 2 RMS(Cart)= 0.00001608 RMS(Int)= 0.00016785 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86450 0.00023 0.00057 -0.00006 0.00051 2.86501 R2 2.05626 0.00004 0.00013 -0.00003 0.00009 2.05635 R3 2.06406 0.00005 0.00024 -0.00004 0.00021 2.06427 R4 2.06732 -0.00000 0.00001 0.00001 0.00002 2.06734 R5 2.79247 0.00044 0.00140 -0.00020 0.00120 2.79367 R6 2.30059 0.00070 0.00041 0.00007 0.00047 2.30106 R7 2.71192 0.00030 0.00040 -0.00001 0.00068 2.71260 R8 2.70417 0.00039 0.00135 -0.00021 0.00107 2.70525 R9 3.92149 0.00013 -0.00011 0.00080 0.00061 3.92210 R10 2.67851 0.00016 0.00049 -0.00013 0.00040 2.67891 R11 2.03791 -0.00004 -0.00006 0.00000 -0.00006 2.03785 R12 3.92436 0.00013 0.00114 0.00065 0.00164 3.92600 R13 2.69247 0.00035 0.00065 0.00001 0.00074 2.69322 R14 2.03881 -0.00001 -0.00003 -0.00000 -0.00003 2.03878 R15 2.67509 0.00029 0.00023 -0.00004 0.00019 2.67528 R16 2.03890 -0.00004 -0.00010 0.00001 -0.00009 2.03881 R17 2.03648 0.00000 -0.00004 0.00002 -0.00002 2.03646 R18 2.68963 -0.00001 -0.00022 0.00008 -0.00023 2.68940 R19 2.69125 -0.00024 -0.00072 -0.00016 -0.00142 2.68982 R20 2.03847 0.00001 0.00005 -0.00002 0.00003 2.03850 R21 3.93822 -0.00002 -0.00120 0.00031 -0.00057 3.93765 R22 2.68753 -0.00001 0.00024 -0.00007 0.00028 2.68780 R23 2.03859 -0.00001 -0.00003 0.00001 -0.00001 2.03858 R24 3.94574 -0.00012 -0.00270 0.00014 -0.00261 3.94313 R25 2.69072 0.00009 0.00030 0.00017 0.00054 2.69126 R26 2.03865 -0.00001 -0.00004 0.00002 -0.00002 2.03863 R27 3.94024 -0.00017 -0.00305 -0.00029 -0.00351 3.93673 R28 2.68689 0.00004 0.00012 -0.00002 0.00009 2.68699 R29 2.03833 -0.00001 -0.00002 -0.00004 -0.00006 2.03827 R30 3.93397 -0.00018 -0.00196 -0.00020 -0.00210 3.93186 R31 2.03842 0.00001 0.00001 0.00005 0.00006 2.03848 R32 3.93370 -0.00010 -0.00073 -0.00031 -0.00088 3.93282 A1 1.90553 0.00008 0.00116 -0.00020 0.00096 1.90649 A2 1.94316 0.00002 -0.00045 0.00007 -0.00038 1.94277 A3 1.91763 0.00002 0.00022 -0.00005 0.00017 1.91780 A4 1.91735 -0.00004 -0.00017 0.00003 -0.00013 1.91721 A5 1.90602 -0.00004 0.00005 -0.00003 0.00001 1.90604 A6 1.87371 -0.00005 -0.00084 0.00019 -0.00064 1.87307 A7 2.05788 -0.00009 -0.00098 0.00018 -0.00080 2.05708 A8 2.11209 0.00001 0.00048 0.00002 0.00050 2.11259 A9 2.11296 0.00009 0.00052 -0.00020 0.00032 2.11328 A10 2.23577 0.00010 0.00285 -0.00073 0.00191 2.23768 A11 2.17243 -0.00004 -0.00262 0.00071 -0.00188 2.17055 A12 2.16311 -0.00003 0.00157 0.00038 0.00200 2.16512 A13 1.87445 -0.00005 -0.00014 0.00003 0.00007 1.87452 A14 1.22095 0.00008 0.00010 0.00003 0.00018 1.22112 A15 1.88607 0.00002 -0.00014 -0.00006 -0.00043 1.88564 A16 2.19897 0.00009 0.00240 0.00028 0.00288 2.20185 A17 2.19814 -0.00011 -0.00224 -0.00023 -0.00248 2.19566 A18 1.23383 0.00008 -0.00042 -0.00032 -0.00085 1.23298 A19 2.18440 -0.00013 -0.00468 -0.00040 -0.00502 2.17938 A20 1.88652 0.00008 0.00043 0.00007 0.00059 1.88711 A21 2.19808 -0.00007 -0.00086 0.00013 -0.00077 2.19730 A22 2.19821 -0.00001 0.00045 -0.00019 0.00022 2.19843 A23 1.89051 -0.00009 -0.00031 -0.00010 -0.00036 1.89015 A24 2.19434 0.00005 0.00009 0.00007 0.00013 2.19447 A25 2.19785 0.00004 0.00023 0.00004 0.00024 2.19809 A26 1.88720 0.00004 0.00017 0.00006 0.00014 1.88733 A27 2.17679 -0.00008 -0.00115 0.00006 -0.00105 2.17575 A28 2.21908 0.00004 0.00099 -0.00012 0.00092 2.22000 A29 1.88470 0.00002 -0.00005 0.00003 -0.00020 1.88450 A30 2.19939 0.00001 0.00003 -0.00015 -0.00014 2.19925 A31 2.19883 -0.00004 0.00002 0.00012 0.00034 2.19918 A32 2.17098 0.00006 0.00044 0.00033 0.00084 2.17182 A33 1.88391 0.00003 0.00013 -0.00001 0.00019 1.88410 A34 2.19823 0.00000 0.00016 0.00023 0.00028 2.19851 A35 2.20080 -0.00003 -0.00032 -0.00021 -0.00050 2.20030 A36 2.17511 0.00001 -0.00111 0.00036 -0.00082 2.17429 A37 1.88682 -0.00007 -0.00016 -0.00002 -0.00020 1.88662 A38 2.20012 0.00002 0.00039 -0.00028 0.00006 2.20017 A39 2.19610 0.00005 -0.00024 0.00031 0.00013 2.19622 A40 2.17703 -0.00001 -0.00079 0.00008 -0.00081 2.17623 A41 1.88361 -0.00003 -0.00033 -0.00004 -0.00071 1.88290 A42 2.19917 -0.00005 0.00020 -0.00063 -0.00054 2.19862 A43 2.19976 0.00008 0.00013 0.00068 0.00126 2.20102 A44 2.15836 -0.00000 0.00016 0.00026 0.00042 2.15878 A45 1.88574 0.00005 0.00042 0.00004 0.00091 1.88665 A46 2.19836 -0.00003 -0.00098 0.00043 -0.00064 2.19772 A47 2.19854 -0.00002 0.00061 -0.00047 -0.00022 2.19831 A48 2.16232 0.00005 0.00194 0.00009 0.00200 2.16432 A49 2.39774 0.00001 -0.00043 -0.00058 -0.00120 2.39655 A50 1.95908 -0.00001 0.00012 -0.00014 -0.00012 1.95896 A51 2.00214 0.00002 0.00099 0.00048 0.00158 2.00372 A52 2.50134 0.00006 0.00146 0.00080 0.00269 2.50403 A53 2.38074 -0.00006 -0.00155 -0.00056 -0.00246 2.37827 A54 1.96408 -0.00000 -0.00215 -0.00011 -0.00267 1.96141 A55 2.02992 0.00004 -0.00175 0.00040 -0.00160 2.02832 A56 2.53455 0.00012 -0.00043 0.00078 0.00047 2.53502 A57 3.04930 -0.00016 -0.00085 -0.00085 -0.00139 3.04791 A58 1.16941 0.00004 0.00078 -0.00001 0.00079 1.17020 A59 1.17159 0.00001 0.00058 -0.00004 0.00056 1.17215 A60 1.17087 0.00004 0.00084 0.00003 0.00090 1.17177 A61 1.17054 -0.00001 0.00032 0.00002 0.00009 1.17063 A62 1.17014 0.00006 0.00058 0.00012 0.00055 1.17069 A63 3.17374 0.00002 0.00158 0.00044 0.00214 3.17588 A64 3.19919 -0.00003 0.00034 0.00073 0.00134 3.20053 D1 -3.04511 0.00002 0.00074 0.00003 0.00077 -3.04434 D2 0.12054 -0.00002 -0.00040 0.00015 -0.00025 0.12028 D3 -0.92521 0.00003 0.00102 -0.00002 0.00100 -0.92421 D4 2.24044 0.00000 -0.00012 0.00009 -0.00003 2.24041 D5 1.14819 0.00000 -0.00016 0.00022 0.00006 1.14825 D6 -1.96935 -0.00003 -0.00130 0.00034 -0.00096 -1.97031 D7 0.04948 -0.00004 -0.00141 -0.00009 -0.00142 0.04806 D8 -3.13162 0.00002 0.00182 0.00050 0.00233 -3.12929 D9 1.61992 -0.00004 0.00233 -0.00025 0.00198 1.62190 D10 -3.11618 -0.00000 -0.00027 -0.00020 -0.00039 -3.11657 D11 -0.01410 0.00006 0.00296 0.00039 0.00336 -0.01074 D12 -1.54574 -0.00000 0.00347 -0.00037 0.00301 -1.54273 D13 3.11489 0.00001 0.00158 0.00021 0.00183 3.11673 D14 -0.02565 0.00012 0.00834 0.00092 0.00929 -0.01636 D15 0.00744 -0.00004 -0.00114 -0.00031 -0.00136 0.00607 D16 -3.13311 0.00007 0.00562 0.00040 0.00609 -3.12702 D17 -3.11632 -0.00004 -0.00251 -0.00001 -0.00252 -3.11884 D18 0.00986 -0.00002 -0.00221 0.00013 -0.00206 0.00780 D19 -0.00731 0.00001 0.00023 0.00046 0.00061 -0.00670 D20 3.11886 0.00003 0.00054 0.00060 0.00108 3.11994 D21 -1.05581 -0.00003 -0.00042 0.00044 0.00010 -1.05571 D22 2.07036 -0.00001 -0.00012 0.00058 0.00057 2.07092 D23 -0.99088 -0.00004 -0.00792 0.00140 -0.00660 -0.99748 D24 -0.31544 -0.00002 -0.00651 0.00163 -0.00487 -0.32031 D25 0.44672 0.00004 -0.00577 0.00175 -0.00399 0.44273 D26 1.09844 0.00008 -0.00508 0.00181 -0.00354 1.09490 D27 -3.06310 -0.00003 -0.00475 0.00054 -0.00433 -3.06744 D28 -2.38767 -0.00001 -0.00334 0.00077 -0.00260 -2.39027 D29 -1.62551 0.00005 -0.00260 0.00089 -0.00172 -1.62723 D30 -0.97378 0.00008 -0.00191 0.00095 -0.00128 -0.97506 D31 -0.00475 0.00006 0.00160 0.00005 0.00159 -0.00316 D32 -3.11808 0.00001 0.00062 -0.00034 0.00025 -3.11783 D33 3.13579 -0.00006 -0.00519 -0.00065 -0.00583 3.12997 D34 0.02246 -0.00011 -0.00616 -0.00104 -0.00717 0.01530 D35 1.04183 0.00006 0.00090 0.00005 0.00094 1.04277 D36 -2.07150 0.00001 -0.00007 -0.00034 -0.00040 -2.07190 D37 1.11240 -0.00003 -0.00143 0.00050 -0.00049 1.11191 D38 1.80615 0.00002 -0.00247 0.00069 -0.00166 1.80449 D39 2.57014 0.00005 -0.00250 0.00068 -0.00183 2.56831 D40 -3.04829 0.00010 -0.00385 0.00074 -0.00370 -3.05198 D41 0.33010 0.00009 0.02417 0.00111 0.02507 0.35517 D42 -0.99827 0.00005 0.00167 0.00099 0.00311 -0.99516 D43 -0.30452 0.00010 0.00062 0.00117 0.00193 -0.30258 D44 0.45948 0.00013 0.00059 0.00117 0.00176 0.46124 D45 1.12424 0.00019 -0.00076 0.00123 -0.00010 1.12413 D46 -1.78056 0.00018 0.02726 0.00159 0.02866 -1.75190 D47 0.00021 -0.00005 -0.00146 0.00023 -0.00122 -0.00101 D48 -3.10952 -0.00005 -0.00171 -0.00005 -0.00174 -3.11126 D49 3.11354 -0.00001 -0.00051 0.00063 0.00011 3.11364 D50 0.00380 -0.00000 -0.00077 0.00034 -0.00041 0.00339 D51 0.00443 0.00003 0.00075 -0.00043 0.00036 0.00480 D52 -3.12126 0.00001 0.00045 -0.00058 -0.00009 -3.12135 D53 3.11408 0.00002 0.00100 -0.00014 0.00088 3.11497 D54 -0.01161 0.00000 0.00071 -0.00029 0.00043 -0.01118 D55 -0.00162 0.00000 -0.00021 0.00015 -0.00019 -0.00181 D56 -3.12037 0.00000 0.00129 -0.00020 0.00099 -3.11938 D57 3.11693 0.00001 -0.00025 0.00024 -0.00002 3.11691 D58 -0.00181 0.00002 0.00125 -0.00010 0.00116 -0.00066 D59 0.00233 -0.00001 0.00035 -0.00033 0.00024 0.00257 D60 3.10985 0.00003 0.00163 0.00006 0.00176 3.11161 D61 -3.11624 -0.00002 0.00039 -0.00041 0.00008 -3.11615 D62 -0.00871 0.00002 0.00167 -0.00002 0.00160 -0.00711 D63 -0.93681 0.00012 -0.00135 0.00091 -0.00072 -0.93753 D64 -2.76277 0.00002 0.00015 0.00023 0.00044 -2.76232 D65 2.76016 -0.00004 -0.00022 0.00012 -0.00006 2.76010 D66 0.00030 0.00001 -0.00000 0.00008 0.00007 0.00036 D67 -3.12352 0.00001 0.00095 -0.00021 0.00076 -3.12276 D68 3.11900 0.00001 -0.00150 0.00044 -0.00110 3.11790 D69 -0.00482 0.00001 -0.00055 0.00015 -0.00040 -0.00522 D70 -0.97937 0.00004 0.00274 0.00108 0.00401 -0.97536 D71 -0.28109 0.00012 0.00040 0.00110 0.00155 -0.27954 D72 -2.76274 -0.00001 0.00033 0.00023 0.00050 -2.76224 D73 2.76072 -0.00005 0.00021 0.00019 0.00034 2.76105 D74 0.00114 -0.00002 0.00022 -0.00028 0.00008 0.00122 D75 -3.10349 -0.00001 0.00027 -0.00048 -0.00022 -3.10371 D76 3.12501 -0.00002 -0.00073 -0.00000 -0.00061 3.12440 D77 0.02038 -0.00001 -0.00068 -0.00020 -0.00091 0.01946 D78 -0.31215 0.00000 0.00171 0.00056 0.00245 -0.30971 D79 0.46198 0.00006 0.00153 0.00040 0.00225 0.46423 D80 2.76409 0.00001 0.00031 -0.00028 -0.00008 2.76401 D81 -2.75819 -0.00007 0.00006 -0.00035 -0.00059 -2.75878 D82 -0.00214 0.00002 -0.00035 0.00038 -0.00020 -0.00234 D83 -3.10966 -0.00003 -0.00159 -0.00003 -0.00171 -3.11137 D84 3.10248 0.00001 -0.00040 0.00054 0.00005 3.10253 D85 -0.00504 -0.00003 -0.00164 0.00013 -0.00146 -0.00650 D86 0.43582 -0.00005 0.00064 -0.00006 0.00065 0.43648 D87 1.06928 -0.00004 0.00257 -0.00042 0.00289 1.07217 D88 -2.76337 -0.00002 0.00031 -0.00079 -0.00068 -2.76405 D89 2.76111 -0.00003 0.00022 -0.00077 -0.00069 2.76041 D90 1.07256 -0.00005 0.00017 -0.00023 0.00020 1.07276 D91 -1.24706 0.00001 -0.02541 -0.00063 -0.02578 -1.27284 D92 -2.76170 0.00001 0.00124 -0.00055 0.00061 -2.76109 D93 2.76331 -0.00001 0.00075 -0.00052 0.00002 2.76332 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.016871 0.001800 NO RMS Displacement 0.002471 0.001200 NO Predicted change in Energy=-6.726572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071023 -0.310980 -0.043192 2 6 0 -0.062013 -0.066543 1.453047 3 6 0 1.248562 0.008782 2.132922 4 6 0 2.557541 -0.067629 1.548761 5 6 0 3.511028 0.086125 2.586481 6 6 0 2.806888 0.262118 3.813011 7 6 0 1.418688 0.219280 3.538659 8 1 0 0.611487 0.336975 4.242863 9 1 0 3.256562 0.430731 4.779124 10 1 0 4.582925 0.095509 2.464342 11 1 0 2.780380 -0.208576 0.503108 12 8 0 -1.101537 0.039776 2.078190 13 1 0 -1.092650 -0.242135 -0.411514 14 1 0 0.561408 0.409390 -0.566983 15 1 0 0.323165 -1.308268 -0.259628 16 6 0 3.394663 3.524882 2.692003 17 6 0 3.037960 3.351525 1.325209 18 6 0 1.618294 3.324100 1.242741 19 6 0 1.095672 3.480936 2.558219 20 6 0 2.194117 3.606802 3.452285 21 1 0 2.129643 3.712752 4.523846 22 1 0 0.052201 3.468817 2.831006 23 1 0 1.036887 3.189359 0.344067 24 1 0 3.724369 3.236784 0.500939 25 1 0 4.398318 3.564017 3.085449 26 26 0 2.284606 1.775876 2.467026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516100 0.000000 3 C 2.564960 1.478347 0.000000 4 C 3.082674 2.621302 1.435447 0.000000 5 C 4.461386 3.751614 2.308777 1.417619 0.000000 6 C 4.845731 3.729349 2.305485 2.301681 1.425188 7 C 3.915363 2.573704 1.431555 2.310627 2.302664 8 H 4.388158 2.898189 2.228324 3.347987 3.348711 9 H 5.905734 4.724724 3.348507 3.342491 2.234097 10 H 5.302093 4.756514 3.351916 2.228696 1.078874 11 H 2.905070 3.000293 2.247222 1.078384 2.227362 12 O 2.384376 1.217669 2.350940 3.698741 4.640719 13 H 1.088174 2.137670 3.466754 4.146929 5.503598 14 H 1.092364 2.166953 2.814632 2.947620 4.330023 15 H 1.093990 2.150232 2.883622 3.130797 4.495235 16 C 5.848598 5.136337 4.157076 3.861853 3.442343 17 C 4.995222 4.616208 3.876632 3.459970 3.532342 18 C 4.209657 3.790003 3.452601 3.532655 3.984039 19 C 4.744169 3.891819 3.501443 3.968423 4.166472 20 C 5.718236 4.751898 3.947219 4.154145 3.857335 21 H 6.472340 5.340060 4.495800 4.829649 4.337514 22 H 4.750059 3.796129 3.726989 4.519660 4.844160 23 H 3.691856 3.610861 3.655253 3.790995 4.558493 24 H 5.223764 5.114213 4.383262 3.657671 3.784396 25 H 6.691711 5.978316 4.844375 4.351864 3.623808 26 Fe 4.025562 3.151077 2.075484 2.077550 2.091325 6 7 8 9 10 6 C 0.000000 7 C 1.415699 0.000000 8 H 2.238339 1.077649 0.000000 9 H 1.078894 2.227386 2.700517 0.000000 10 H 2.236286 3.343931 4.358184 2.688834 0.000000 11 H 3.343309 3.354376 4.357464 4.349687 2.681058 12 O 4.281918 2.918343 2.776434 5.142074 5.697836 13 H 5.771246 4.703572 4.990258 6.805228 6.371554 14 H 4.924247 4.198496 4.810652 5.987084 5.045795 15 H 5.022089 4.237990 4.802330 6.084239 5.247490 16 C 3.499681 3.943135 4.507104 3.734825 3.636536 17 C 3.973284 4.163216 4.846441 4.528615 3.779707 18 C 4.170704 3.866651 4.351702 4.854020 4.550291 19 C 3.855327 3.421112 3.599577 4.348059 4.861159 20 C 3.419432 3.476213 3.717728 3.602321 4.360231 21 H 3.587592 3.698702 3.712092 3.479479 4.831625 22 H 4.339994 3.595491 3.480600 4.826289 5.660487 23 H 4.871879 4.378648 4.849502 5.675096 5.161575 24 H 4.545352 4.863049 5.665768 5.137669 3.802589 25 H 3.736915 4.502318 5.108180 3.740270 3.528513 26 Fe 2.091869 2.078750 2.832554 2.846034 2.847088 11 12 13 14 15 11 H 0.000000 12 O 4.196647 0.000000 13 H 3.979701 2.505630 0.000000 14 H 2.539845 3.146259 1.784535 0.000000 15 H 2.798034 3.051621 1.778831 1.761129 0.000000 16 C 4.371191 5.721761 6.630099 5.324905 6.442481 17 C 3.662856 5.354447 5.743914 4.286007 5.620987 18 C 3.791740 4.345370 4.775334 3.589936 5.039177 19 C 4.546891 4.110929 5.241119 4.414377 5.610125 20 C 4.857824 5.047093 6.367582 5.389220 6.437132 21 H 5.653901 5.469233 7.098034 6.268022 7.166284 22 H 5.136661 3.695426 5.059229 4.600622 5.696138 23 H 3.822436 4.183290 4.108647 2.963835 4.593745 24 H 3.572341 5.999830 6.011582 4.374807 5.727490 25 H 4.849604 6.609331 7.540973 6.165533 7.178828 26 Fe 2.835633 3.825075 4.874856 3.747253 4.560026 16 17 18 19 20 16 C 0.000000 17 C 1.423171 0.000000 18 C 2.301339 1.422324 0.000000 19 C 2.303299 2.304245 1.424154 0.000000 20 C 1.423394 2.302540 2.300777 1.421892 0.000000 21 H 2.234104 3.344668 3.343378 2.233052 1.078715 22 H 3.345821 3.346034 2.235213 1.078606 2.234464 23 H 3.344322 2.234554 1.078798 2.234042 3.342822 24 H 2.234383 1.078770 2.234602 3.346948 3.345000 25 H 1.078728 2.234764 3.343900 3.345496 2.234928 26 Fe 2.083714 2.086615 2.083229 2.080651 2.081156 21 22 23 24 25 21 H 0.000000 22 H 2.690906 0.000000 23 H 4.351851 2.689344 0.000000 24 H 4.353559 4.355212 2.692475 0.000000 25 H 2.690352 4.354599 4.353707 2.690907 0.000000 26 Fe 2.829489 2.825272 2.839312 2.841244 2.836842 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.062304 -0.999481 -1.049607 2 6 0 2.434469 -0.433899 0.209162 3 6 0 1.385320 0.596193 0.055188 4 6 0 0.822430 1.115683 -1.158811 5 6 0 -0.174332 2.061754 -0.810877 6 6 0 -0.240555 2.133364 0.610969 7 6 0 0.711835 1.232976 1.146185 8 1 0 0.905233 1.031941 2.187104 9 1 0 -0.922412 2.746034 1.179933 10 1 0 -0.793624 2.611468 -1.502442 11 1 0 1.100492 0.832090 -2.161393 12 8 0 2.800148 -0.798833 1.311804 13 1 0 3.738088 -1.808859 -0.780634 14 1 0 2.301565 -1.366252 -1.742438 15 1 0 3.625308 -0.217822 -1.568114 16 6 0 -2.678314 -0.229833 -0.237789 17 6 0 -1.930930 -0.979426 -1.189074 18 6 0 -1.027538 -1.815450 -0.476366 19 6 0 -1.215647 -1.584103 0.916224 20 6 0 -2.237072 -0.605761 1.062224 21 1 0 -2.592694 -0.195659 1.994411 22 1 0 -0.655991 -2.042989 1.715974 23 1 0 -0.310950 -2.493552 -0.912811 24 1 0 -2.018007 -0.907588 -2.261921 25 1 0 -3.430501 0.509900 -0.462876 26 26 0 -0.646904 0.182302 -0.024761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1228723 0.6211380 0.5372961 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.2550969817 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.04D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000019 -0.000106 -0.000109 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) = -1803.60880099 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004974 0.000011861 -0.000028179 2 6 0.000192880 -0.000072632 -0.000222109 3 6 -0.000100085 0.000004741 0.000120488 4 6 -0.000070163 0.000045378 -0.000338499 5 6 -0.000028872 -0.000015506 -0.000026200 6 6 0.000067696 -0.000005833 0.000098470 7 6 -0.000012262 0.000031374 -0.000056899 8 1 0.000002399 -0.000009066 0.000008220 9 1 -0.000005812 -0.000003505 -0.000010695 10 1 0.000005933 -0.000017877 0.000019040 11 1 0.000212842 0.000066809 0.000052694 12 8 -0.000125959 0.000011056 0.000061584 13 1 -0.000004776 -0.000004302 -0.000001078 14 1 -0.000005226 0.000001399 -0.000001256 15 1 -0.000009209 -0.000000592 0.000005356 16 6 0.000053399 -0.000033183 -0.000108966 17 6 -0.000064898 -0.000057058 -0.000104212 18 6 -0.000060194 -0.000010795 -0.000000160 19 6 0.000106446 -0.000048565 0.000146547 20 6 0.000191774 0.000160001 -0.000131110 21 1 -0.000045565 0.000006115 0.000011518 22 1 -0.000005772 0.000017159 -0.000048371 23 1 0.000017310 0.000004348 -0.000008795 24 1 -0.000035856 0.000027021 -0.000038803 25 1 -0.000000018 0.000023364 -0.000013851 26 26 -0.000280986 -0.000131710 0.000615266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615266 RMS 0.000111512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140844 RMS 0.000036662 Search for a local minimum. Step number 19 out of a maximum of 156 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 10 11 12 13 14 15 16 17 18 19 DE= -1.14D-05 DEPred=-6.73D-07 R= 1.70D+01 TightC=F SS= 1.41D+00 RLast= 5.24D-02 DXNew= 1.1689D+00 1.5716D-01 Trust test= 1.70D+01 RLast= 5.24D-02 DXMaxT set to 6.95D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00103 0.00234 0.00295 0.01174 0.01712 Eigenvalues --- 0.01781 0.01792 0.01950 0.02981 0.03151 Eigenvalues --- 0.03189 0.03220 0.03565 0.03622 0.03761 Eigenvalues --- 0.03806 0.03859 0.04132 0.04525 0.04824 Eigenvalues --- 0.04974 0.05200 0.05378 0.05715 0.06176 Eigenvalues --- 0.06563 0.07038 0.07230 0.08567 0.10701 Eigenvalues --- 0.11858 0.12298 0.12981 0.14880 0.15925 Eigenvalues --- 0.15969 0.15999 0.16004 0.16133 0.16443 Eigenvalues --- 0.17530 0.17768 0.19390 0.19585 0.24062 Eigenvalues --- 0.25020 0.25384 0.28584 0.30243 0.31688 Eigenvalues --- 0.31866 0.33630 0.34800 0.34824 0.34888 Eigenvalues --- 0.35067 0.36074 0.36149 0.36152 0.36152 Eigenvalues --- 0.36152 0.36153 0.36156 0.36173 0.36179 Eigenvalues --- 0.36187 0.36454 0.37444 0.39676 0.42307 Eigenvalues --- 0.54392 0.90142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.62998537D-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: 1.47271 -0.38658 -0.21058 0.20062 -0.26361 RFO-DIIS coefs: 0.18744 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00145904 RMS(Int)= 0.00002832 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00002080 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86501 0.00002 0.00032 -0.00014 0.00018 2.86520 R2 2.05635 0.00000 0.00005 -0.00001 0.00004 2.05639 R3 2.06427 -0.00000 0.00012 -0.00005 0.00007 2.06434 R4 2.06734 -0.00000 0.00001 -0.00002 -0.00001 2.06734 R5 2.79367 0.00004 0.00069 -0.00021 0.00048 2.79415 R6 2.30106 0.00014 0.00029 -0.00005 0.00024 2.30130 R7 2.71260 -0.00000 0.00037 -0.00039 0.00001 2.71261 R8 2.70525 0.00002 0.00064 -0.00022 0.00041 2.70566 R9 3.92210 0.00005 0.00012 0.00048 0.00059 3.92269 R10 2.67891 0.00000 0.00024 -0.00007 0.00018 2.67909 R11 2.03785 -0.00002 -0.00003 -0.00002 -0.00005 2.03780 R12 3.92600 0.00005 0.00075 0.00033 0.00106 3.92706 R13 2.69322 0.00002 0.00041 -0.00016 0.00026 2.69347 R14 2.03878 0.00000 -0.00003 0.00003 0.00000 2.03878 R15 2.67528 0.00006 0.00013 0.00001 0.00014 2.67543 R16 2.03881 -0.00001 -0.00005 -0.00001 -0.00005 2.03876 R17 2.03646 0.00000 -0.00001 0.00001 -0.00000 2.03646 R18 2.68940 0.00005 -0.00010 0.00016 0.00005 2.68945 R19 2.68982 0.00008 -0.00070 0.00063 -0.00013 2.68969 R20 2.03850 -0.00000 0.00002 -0.00002 -0.00000 2.03850 R21 3.93765 -0.00001 -0.00032 -0.00012 -0.00040 3.93725 R22 2.68780 -0.00005 0.00014 -0.00021 -0.00006 2.68775 R23 2.03858 0.00001 -0.00002 0.00002 0.00001 2.03859 R24 3.94313 0.00002 -0.00142 0.00047 -0.00096 3.94217 R25 2.69126 0.00003 0.00029 -0.00010 0.00020 2.69146 R26 2.03863 -0.00000 -0.00001 -0.00000 -0.00001 2.03862 R27 3.93673 -0.00000 -0.00199 0.00077 -0.00125 3.93548 R28 2.68699 0.00000 0.00006 -0.00003 0.00004 2.68702 R29 2.03827 -0.00001 -0.00003 -0.00001 -0.00004 2.03823 R30 3.93186 -0.00005 -0.00126 0.00022 -0.00104 3.93082 R31 2.03848 0.00001 0.00003 0.00002 0.00006 2.03853 R32 3.93282 0.00001 -0.00054 0.00014 -0.00039 3.93243 A1 1.90649 -0.00000 0.00052 -0.00019 0.00032 1.90681 A2 1.94277 0.00001 -0.00017 0.00003 -0.00013 1.94264 A3 1.91780 -0.00001 0.00011 -0.00009 0.00002 1.91782 A4 1.91721 -0.00000 -0.00007 0.00004 -0.00003 1.91718 A5 1.90604 -0.00000 -0.00000 -0.00002 -0.00003 1.90601 A6 1.87307 0.00001 -0.00039 0.00023 -0.00016 1.87291 A7 2.05708 0.00003 -0.00047 0.00027 -0.00020 2.05689 A8 2.11259 -0.00003 0.00028 -0.00018 0.00010 2.11269 A9 2.11328 0.00000 0.00020 -0.00010 0.00010 2.11338 A10 2.23768 -0.00001 0.00107 -0.00048 0.00056 2.23824 A11 2.17055 0.00006 -0.00102 0.00066 -0.00036 2.17019 A12 2.16512 -0.00001 0.00095 0.00006 0.00102 2.16614 A13 1.87452 -0.00005 0.00000 -0.00018 -0.00015 1.87436 A14 1.22112 -0.00001 0.00016 -0.00018 -0.00002 1.22111 A15 1.88564 0.00006 -0.00021 0.00029 0.00006 1.88570 A16 2.20185 -0.00002 0.00160 -0.00041 0.00121 2.20306 A17 2.19566 -0.00004 -0.00141 0.00012 -0.00130 2.19436 A18 1.23298 0.00004 -0.00045 0.00020 -0.00026 1.23272 A19 2.17938 -0.00003 -0.00277 0.00042 -0.00235 2.17703 A20 1.88711 -0.00001 0.00033 -0.00019 0.00014 1.88725 A21 2.19730 0.00002 -0.00044 0.00029 -0.00016 2.19714 A22 2.19843 -0.00001 0.00014 -0.00009 0.00004 2.19847 A23 1.89015 -0.00004 -0.00021 -0.00004 -0.00025 1.88990 A24 2.19447 0.00002 0.00010 0.00001 0.00010 2.19457 A25 2.19809 0.00002 0.00012 0.00004 0.00016 2.19825 A26 1.88733 0.00004 0.00010 0.00012 0.00020 1.88754 A27 2.17575 -0.00001 -0.00058 0.00013 -0.00045 2.17530 A28 2.22000 -0.00003 0.00049 -0.00024 0.00025 2.22025 A29 1.88450 0.00002 -0.00007 0.00018 0.00009 1.88459 A30 2.19925 0.00001 -0.00007 -0.00005 -0.00012 2.19913 A31 2.19918 -0.00003 0.00014 -0.00013 0.00004 2.19922 A32 2.17182 0.00001 0.00051 -0.00004 0.00047 2.17229 A33 1.88410 -0.00000 0.00009 -0.00011 -0.00001 1.88410 A34 2.19851 -0.00001 0.00016 0.00014 0.00029 2.19880 A35 2.20030 0.00001 -0.00027 -0.00003 -0.00029 2.20001 A36 2.17429 0.00003 -0.00039 0.00029 -0.00011 2.17418 A37 1.88662 -0.00000 -0.00012 0.00006 -0.00006 1.88657 A38 2.20017 -0.00005 0.00005 -0.00017 -0.00013 2.20005 A39 2.19622 0.00005 0.00006 0.00011 0.00018 2.19640 A40 2.17623 0.00001 -0.00047 0.00027 -0.00022 2.17601 A41 1.88290 0.00005 -0.00032 0.00037 0.00001 1.88291 A42 2.19862 -0.00005 -0.00028 -0.00015 -0.00045 2.19817 A43 2.20102 0.00000 0.00060 -0.00020 0.00045 2.20148 A44 2.15878 0.00000 0.00015 0.00019 0.00034 2.15912 A45 1.88665 -0.00006 0.00041 -0.00051 -0.00004 1.88661 A46 2.19772 0.00005 -0.00037 0.00051 0.00013 2.19785 A47 2.19831 0.00001 -0.00002 -0.00001 -0.00007 2.19825 A48 2.16432 0.00002 0.00110 -0.00022 0.00087 2.16519 A49 2.39655 -0.00010 -0.00065 -0.00103 -0.00170 2.39485 A50 1.95896 -0.00003 -0.00024 -0.00043 -0.00068 1.95828 A51 2.00372 0.00005 0.00058 0.00028 0.00088 2.00460 A52 2.50403 0.00008 0.00119 0.00062 0.00186 2.50588 A53 2.37827 -0.00008 -0.00110 -0.00051 -0.00166 2.37662 A54 1.96141 -0.00004 -0.00119 -0.00021 -0.00146 1.95996 A55 2.02832 0.00002 -0.00073 0.00031 -0.00045 2.02787 A56 2.53502 0.00008 0.00023 0.00052 0.00077 2.53579 A57 3.04791 -0.00008 -0.00075 -0.00051 -0.00123 3.04668 A58 1.17020 0.00000 0.00044 -0.00017 0.00027 1.17048 A59 1.17215 0.00000 0.00031 -0.00011 0.00020 1.17235 A60 1.17177 0.00000 0.00050 -0.00016 0.00034 1.17212 A61 1.17063 0.00003 0.00010 0.00018 0.00025 1.17088 A62 1.17069 0.00003 0.00036 -0.00000 0.00034 1.17103 A63 3.17588 0.00005 0.00089 0.00017 0.00108 3.17696 A64 3.20053 0.00011 0.00067 0.00117 0.00187 3.20240 D1 -3.04434 -0.00000 0.00067 -0.00043 0.00024 -3.04410 D2 0.12028 -0.00001 -0.00006 -0.00014 -0.00020 0.12008 D3 -0.92421 -0.00000 0.00081 -0.00048 0.00033 -0.92388 D4 2.24041 -0.00000 0.00009 -0.00020 -0.00011 2.24030 D5 1.14825 0.00001 0.00028 -0.00022 0.00006 1.14831 D6 -1.97031 0.00000 -0.00044 0.00006 -0.00038 -1.97069 D7 0.04806 -0.00001 -0.00117 0.00020 -0.00095 0.04711 D8 -3.12929 0.00001 0.00079 0.00020 0.00099 -3.12830 D9 1.62190 -0.00001 0.00060 -0.00002 0.00058 1.62248 D10 -3.11657 -0.00000 -0.00044 -0.00008 -0.00051 -3.11708 D11 -0.01074 0.00001 0.00152 -0.00008 0.00143 -0.00931 D12 -1.54273 -0.00001 0.00133 -0.00030 0.00102 -1.54171 D13 3.11673 0.00001 0.00080 0.00026 0.00107 3.11779 D14 -0.01636 0.00003 0.00496 -0.00051 0.00445 -0.01191 D15 0.00607 -0.00001 -0.00087 0.00025 -0.00061 0.00546 D16 -3.12702 0.00001 0.00329 -0.00052 0.00277 -3.12424 D17 -3.11884 -0.00001 -0.00118 -0.00012 -0.00130 -3.12014 D18 0.00780 0.00000 -0.00113 0.00020 -0.00092 0.00688 D19 -0.00670 0.00000 0.00046 -0.00013 0.00032 -0.00637 D20 3.11994 0.00001 0.00052 0.00019 0.00070 3.12064 D21 -1.05571 -0.00003 0.00012 -0.00018 -0.00005 -1.05576 D22 2.07092 -0.00002 0.00017 0.00014 0.00033 2.07125 D23 -0.99748 0.00008 -0.00299 0.00158 -0.00142 -0.99890 D24 -0.32031 0.00008 -0.00227 0.00149 -0.00077 -0.32108 D25 0.44273 0.00009 -0.00184 0.00129 -0.00055 0.44219 D26 1.09490 0.00010 -0.00173 0.00105 -0.00072 1.09418 D27 -3.06744 0.00001 -0.00181 0.00089 -0.00093 -3.06837 D28 -2.39027 0.00001 -0.00108 0.00081 -0.00028 -2.39055 D29 -1.62723 0.00003 -0.00066 0.00060 -0.00006 -1.62728 D30 -0.97506 0.00003 -0.00054 0.00037 -0.00022 -0.97528 D31 -0.00316 0.00001 0.00094 -0.00027 0.00067 -0.00249 D32 -3.11783 -0.00000 0.00025 -0.00036 -0.00012 -3.11795 D33 3.12997 -0.00001 -0.00318 0.00050 -0.00268 3.12729 D34 0.01530 -0.00002 -0.00388 0.00041 -0.00347 0.01183 D35 1.04277 0.00000 0.00053 -0.00015 0.00038 1.04315 D36 -2.07190 -0.00001 -0.00016 -0.00024 -0.00040 -2.07231 D37 1.11191 0.00005 -0.00014 0.00111 0.00102 1.11293 D38 1.80449 0.00007 -0.00061 0.00119 0.00060 1.80508 D39 2.56831 0.00004 -0.00061 0.00097 0.00036 2.56867 D40 -3.05198 0.00003 -0.00132 0.00072 -0.00067 -3.05265 D41 0.35517 0.00006 0.01116 0.00109 0.01223 0.36740 D42 -0.99516 0.00007 0.00188 0.00084 0.00277 -0.99239 D43 -0.30258 0.00009 0.00141 0.00092 0.00235 -0.30023 D44 0.46124 0.00007 0.00142 0.00070 0.00211 0.46335 D45 1.12413 0.00005 0.00071 0.00044 0.00108 1.12521 D46 -1.75190 0.00008 0.01318 0.00082 0.01398 -1.73792 D47 -0.00101 -0.00001 -0.00066 0.00019 -0.00047 -0.00148 D48 -3.11126 -0.00001 -0.00097 0.00023 -0.00074 -3.11200 D49 3.11364 0.00000 0.00003 0.00028 0.00031 3.11395 D50 0.00339 0.00000 -0.00029 0.00032 0.00004 0.00343 D51 0.00480 0.00000 0.00012 -0.00003 0.00009 0.00489 D52 -3.12135 -0.00001 0.00007 -0.00037 -0.00029 -3.12165 D53 3.11497 0.00000 0.00043 -0.00007 0.00036 3.11532 D54 -0.01118 -0.00001 0.00038 -0.00041 -0.00002 -0.01121 D55 -0.00181 0.00000 -0.00008 0.00016 0.00006 -0.00174 D56 -3.11938 -0.00001 0.00054 -0.00023 0.00029 -3.11908 D57 3.11691 0.00001 0.00002 0.00025 0.00026 3.11717 D58 -0.00066 -0.00000 0.00063 -0.00014 0.00049 -0.00017 D59 0.00257 -0.00001 0.00007 -0.00013 -0.00003 0.00254 D60 3.11161 0.00000 0.00093 -0.00026 0.00068 3.11229 D61 -3.11615 -0.00001 -0.00002 -0.00021 -0.00022 -3.11638 D62 -0.00711 -0.00001 0.00083 -0.00034 0.00048 -0.00663 D63 -0.93753 0.00005 -0.00021 0.00037 0.00013 -0.93740 D64 -2.76232 0.00000 0.00024 -0.00000 0.00024 -2.76208 D65 2.76010 -0.00001 -0.00005 0.00008 0.00003 2.76012 D66 0.00036 -0.00000 0.00006 -0.00013 -0.00007 0.00029 D67 -3.12276 -0.00001 0.00047 -0.00024 0.00022 -3.12254 D68 3.11790 0.00001 -0.00055 0.00026 -0.00029 3.11761 D69 -0.00522 0.00001 -0.00015 0.00015 0.00000 -0.00522 D70 -0.97536 0.00007 0.00178 0.00051 0.00231 -0.97306 D71 -0.27954 0.00007 0.00079 0.00064 0.00143 -0.27811 D72 -2.76224 -0.00002 0.00028 0.00005 0.00032 -2.76192 D73 2.76105 -0.00002 0.00017 0.00010 0.00027 2.76132 D74 0.00122 -0.00000 -0.00002 0.00005 0.00005 0.00127 D75 -3.10371 -0.00001 -0.00005 -0.00026 -0.00031 -3.10402 D76 3.12440 0.00000 -0.00042 0.00016 -0.00025 3.12415 D77 0.01946 -0.00001 -0.00046 -0.00015 -0.00061 0.01885 D78 -0.30971 0.00007 0.00113 0.00086 0.00200 -0.30770 D79 0.46423 0.00005 0.00100 0.00056 0.00160 0.46583 D80 2.76401 -0.00004 -0.00000 -0.00011 -0.00012 2.76388 D81 -2.75878 -0.00003 -0.00026 0.00011 -0.00019 -2.75897 D82 -0.00234 0.00000 -0.00003 0.00005 -0.00001 -0.00235 D83 -3.11137 -0.00000 -0.00088 0.00016 -0.00073 -3.11209 D84 3.10253 0.00001 -0.00002 0.00036 0.00033 3.10286 D85 -0.00650 0.00001 -0.00087 0.00048 -0.00039 -0.00688 D86 0.43648 0.00005 0.00034 0.00100 0.00135 0.43782 D87 1.07217 0.00002 0.00110 0.00051 0.00171 1.07388 D88 -2.76405 -0.00005 -0.00033 -0.00017 -0.00053 -2.76458 D89 2.76041 -0.00007 -0.00034 -0.00023 -0.00059 2.75983 D90 1.07276 0.00003 0.00033 0.00069 0.00105 1.07382 D91 -1.27284 -0.00000 -0.01120 -0.00014 -0.01131 -1.28415 D92 -2.76109 -0.00004 0.00039 -0.00043 -0.00005 -2.76114 D93 2.76332 -0.00002 0.00008 -0.00021 -0.00016 2.76317 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006961 0.001800 NO RMS Displacement 0.001463 0.001200 NO Predicted change in Energy=-2.310173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070944 -0.311961 -0.044059 2 6 0 -0.062410 -0.067357 1.452254 3 6 0 1.248343 0.009260 2.132196 4 6 0 2.557703 -0.066971 1.548855 5 6 0 3.510641 0.086868 2.587196 6 6 0 2.805891 0.261875 3.813675 7 6 0 1.417808 0.218933 3.538358 8 1 0 0.609937 0.335670 4.241951 9 1 0 3.255029 0.429643 4.780153 10 1 0 4.582590 0.096256 2.465511 11 1 0 2.782489 -0.204892 0.503244 12 8 0 -1.102179 0.038504 2.077316 13 1 0 -1.092453 -0.243959 -0.412927 14 1 0 0.561197 0.408845 -0.567675 15 1 0 0.324175 -1.308908 -0.260353 16 6 0 3.395577 3.524663 2.691045 17 6 0 3.037294 3.350598 1.324728 18 6 0 1.617552 3.323990 1.243811 19 6 0 1.096484 3.481958 2.559886 20 6 0 2.196026 3.607761 3.452640 21 1 0 2.132731 3.715048 4.524168 22 1 0 0.053203 3.470848 2.833360 23 1 0 1.035213 3.188798 0.345816 24 1 0 3.722501 3.234654 0.499621 25 1 0 4.399729 3.563656 3.083233 26 26 0 2.284010 1.776624 2.467978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516198 0.000000 3 C 2.565109 1.478602 0.000000 4 C 3.083372 2.621893 1.435452 0.000000 5 C 4.462098 3.752142 2.308905 1.417713 0.000000 6 C 4.846398 3.729860 2.305893 2.301988 1.425325 7 C 3.915602 2.573876 1.431773 2.310677 2.302629 8 H 4.387813 2.897739 2.228266 3.347936 3.348761 9 H 5.906360 4.725179 3.348909 3.342780 2.234254 10 H 5.302825 4.757045 3.351995 2.228692 1.078874 11 H 2.907419 3.002164 2.247877 1.078357 2.226699 12 O 2.384639 1.217797 2.351344 3.699342 4.641167 13 H 1.088195 2.138008 3.467145 4.147717 5.504422 14 H 1.092400 2.166971 2.814452 2.948243 4.330832 15 H 1.093987 2.150330 2.883738 3.131180 4.495586 16 C 5.849551 5.137595 4.157041 3.860889 3.441288 17 C 4.994903 4.615934 3.875163 3.458326 3.531263 18 C 4.210673 3.790377 3.451519 3.532075 3.983395 19 C 4.747340 3.894550 3.502230 3.968909 4.165998 20 C 5.721038 4.754847 3.948530 4.154378 3.856669 21 H 6.476240 5.344332 4.498504 4.830813 4.337533 22 H 4.754429 3.799963 3.728617 4.520911 4.844151 23 H 3.692004 3.609920 3.653223 3.790159 4.557796 24 H 5.221522 5.112371 4.380631 3.654911 3.783043 25 H 6.692329 5.979551 4.844526 4.350727 3.622787 26 Fe 4.027198 3.152403 2.075797 2.078109 2.091438 6 7 8 9 10 6 C 0.000000 7 C 1.415775 0.000000 8 H 2.238544 1.077648 0.000000 9 H 1.078865 2.227517 2.700926 0.000000 10 H 2.236434 3.343934 4.358328 2.689077 0.000000 11 H 3.343258 3.354684 4.357765 4.349469 2.679840 12 O 4.282271 2.918481 2.775840 5.142332 5.698300 13 H 5.772098 4.704076 4.990189 6.806057 6.372383 14 H 4.925087 4.198733 4.810429 5.988023 5.046734 15 H 5.022348 4.237988 4.801774 6.084338 5.247753 16 C 3.500546 3.944282 4.509410 3.736747 3.635085 17 C 3.973490 4.162958 4.846859 4.529829 3.778897 18 C 4.170480 3.866035 4.351344 4.854307 4.549974 19 C 3.855256 3.421694 3.600722 4.348049 4.860537 20 C 3.420122 3.478092 3.720923 3.603361 4.358988 21 H 3.589199 3.702129 3.717357 3.481231 4.830686 22 H 4.340025 3.596404 3.481871 4.826036 5.660258 23 H 4.871163 4.377077 4.847790 5.674845 5.161473 24 H 4.545388 4.862110 5.665439 5.139025 3.801844 25 H 3.738398 4.504016 5.111266 3.743249 3.526738 26 Fe 2.092302 2.079044 2.832993 2.846646 2.847299 11 12 13 14 15 11 H 0.000000 12 O 4.198523 0.000000 13 H 3.981969 2.506230 0.000000 14 H 2.541196 3.146419 1.784561 0.000000 15 H 2.800935 3.052000 1.778829 1.761051 0.000000 16 C 4.367142 5.723615 6.631709 5.325532 6.442645 17 C 3.658042 5.354586 5.744136 4.285575 5.620008 18 C 3.789265 4.345813 4.776942 3.591022 5.039750 19 C 4.545905 4.113923 5.245142 4.417261 5.612719 20 C 4.855842 5.050670 6.371220 5.391536 6.439237 21 H 5.652959 5.474367 7.102848 6.271169 7.169565 22 H 5.137072 3.699661 5.064652 4.604450 5.700049 23 H 3.820326 4.182211 4.109315 2.964337 4.593732 24 H 3.565685 5.998503 6.009765 4.372432 5.724521 25 H 4.844973 6.611320 7.542223 6.165735 7.178550 26 Fe 2.834620 3.826219 4.876768 3.748879 4.561277 16 17 18 19 20 16 C 0.000000 17 C 1.423196 0.000000 18 C 2.301331 1.422295 0.000000 19 C 2.303227 2.304260 1.424261 0.000000 20 C 1.423325 2.302580 2.300887 1.421910 0.000000 21 H 2.234137 3.344769 3.343513 2.233057 1.078744 22 H 3.345835 3.345927 2.235044 1.078585 2.234713 23 H 3.344282 2.234452 1.078792 2.234235 3.342959 24 H 2.234575 1.078774 2.234415 3.346912 3.345094 25 H 1.078727 2.234718 3.343863 3.345443 2.234885 26 Fe 2.083502 2.086109 2.082569 2.080103 2.080952 21 22 23 24 25 21 H 0.000000 22 H 2.691264 0.000000 23 H 4.352024 2.689196 0.000000 24 H 4.353749 4.354983 2.692077 0.000000 25 H 2.690444 4.354691 4.353612 2.691084 0.000000 26 Fe 2.829892 2.824960 2.838538 2.840693 2.836950 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.063576 -0.999356 -1.049548 2 6 0 2.435545 -0.433561 0.209144 3 6 0 1.385255 0.595639 0.054541 4 6 0 0.821987 1.114976 -1.159354 5 6 0 -0.174855 2.061055 -0.811286 6 6 0 -0.240294 2.133637 0.610684 7 6 0 0.712347 1.233268 1.145686 8 1 0 0.906820 1.032717 2.186496 9 1 0 -0.921495 2.746951 1.179685 10 1 0 -0.794208 2.610618 -1.502916 11 1 0 1.096876 0.830050 -2.162403 12 8 0 2.801517 -0.797797 1.312062 13 1 0 3.740086 -1.808178 -0.780641 14 1 0 2.302830 -1.366908 -1.742013 15 1 0 3.625770 -0.217524 -1.568667 16 6 0 -2.678339 -0.229906 -0.239858 17 6 0 -1.929331 -0.980104 -1.189425 18 6 0 -1.027042 -1.815530 -0.474680 19 6 0 -1.217442 -1.583086 0.917526 20 6 0 -2.239219 -0.604729 1.061116 21 1 0 -2.596783 -0.194426 1.992507 22 1 0 -0.658990 -2.041754 1.718213 23 1 0 -0.309595 -2.493688 -0.909609 24 1 0 -2.014306 -0.909099 -2.262501 25 1 0 -3.430365 0.509420 -0.466808 26 26 0 -0.647381 0.181938 -0.024043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1231202 0.6208026 0.5371225 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.1769528984 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.04D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000218 0.000072 -0.000038 Ang= 0.03 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) = -1803.60880445 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019145 0.000012062 0.000005655 2 6 0.000138364 0.000032301 -0.000174586 3 6 -0.000158216 -0.000046022 0.000232586 4 6 0.000048041 0.000280764 -0.000232637 5 6 -0.000131427 -0.000056328 0.000047985 6 6 -0.000019596 -0.000009890 -0.000085826 7 6 0.000003468 0.000033614 -0.000146523 8 1 0.000017105 -0.000005650 0.000029209 9 1 -0.000004376 0.000010004 0.000001634 10 1 0.000005874 0.000003924 0.000020530 11 1 0.000099989 -0.000043584 0.000018133 12 8 0.000101518 -0.000030726 -0.000052989 13 1 0.000002723 0.000000549 0.000025515 14 1 -0.000017911 -0.000003163 0.000012188 15 1 -0.000009833 -0.000005441 0.000012441 16 6 0.000114217 -0.000015578 -0.000147726 17 6 -0.000085784 -0.000019333 -0.000124277 18 6 -0.000083173 0.000038571 0.000048933 19 6 0.000059022 -0.000006028 0.000040474 20 6 0.000111360 0.000207757 -0.000106754 21 1 -0.000033265 -0.000025117 -0.000006526 22 1 -0.000007389 0.000019327 -0.000001742 23 1 -0.000001193 0.000013446 -0.000002066 24 1 -0.000011077 0.000034498 -0.000016653 25 1 -0.000001162 0.000006017 -0.000003268 26 26 -0.000156423 -0.000425976 0.000606292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606292 RMS 0.000117077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127215 RMS 0.000039658 Search for a local minimum. Step number 20 out of a maximum of 156 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 10 11 12 13 14 15 16 17 18 19 20 DE= -3.46D-06 DEPred=-2.31D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 1.1689D+00 7.4657D-02 Trust test= 1.50D+00 RLast= 2.49D-02 DXMaxT set to 6.95D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00089 0.00234 0.00297 0.00823 0.01519 Eigenvalues --- 0.01780 0.01791 0.01860 0.02990 0.03080 Eigenvalues --- 0.03189 0.03210 0.03563 0.03607 0.03761 Eigenvalues --- 0.03808 0.03813 0.04152 0.04285 0.04711 Eigenvalues --- 0.04968 0.05183 0.05264 0.05707 0.06341 Eigenvalues --- 0.06726 0.07049 0.07247 0.08622 0.10912 Eigenvalues --- 0.11776 0.12451 0.13127 0.14766 0.15933 Eigenvalues --- 0.15988 0.15998 0.16032 0.16159 0.16419 Eigenvalues --- 0.17281 0.17679 0.19112 0.19437 0.24052 Eigenvalues --- 0.25016 0.25411 0.28578 0.30387 0.31735 Eigenvalues --- 0.31869 0.34033 0.34799 0.34824 0.34919 Eigenvalues --- 0.35093 0.36061 0.36150 0.36152 0.36152 Eigenvalues --- 0.36153 0.36154 0.36170 0.36173 0.36185 Eigenvalues --- 0.36229 0.36457 0.37445 0.39651 0.42308 Eigenvalues --- 0.56542 0.94928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.80718440D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.95164 -0.54146 -0.38948 -0.42230 0.53603 RFO-DIIS coefs: -0.22439 0.08997 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00322237 RMS(Int)= 0.00004930 Iteration 2 RMS(Cart)= 0.00001218 RMS(Int)= 0.00002704 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86520 -0.00006 0.00043 -0.00025 0.00018 2.86538 R2 2.05639 -0.00001 0.00008 -0.00004 0.00004 2.05643 R3 2.06434 -0.00002 0.00013 -0.00007 0.00006 2.06440 R4 2.06734 -0.00000 0.00000 -0.00001 -0.00001 2.06733 R5 2.79415 -0.00013 0.00094 -0.00049 0.00045 2.79460 R6 2.30130 -0.00012 0.00054 -0.00026 0.00029 2.30159 R7 2.71261 -0.00007 0.00036 -0.00038 0.00002 2.71263 R8 2.70566 -0.00011 0.00075 -0.00035 0.00038 2.70604 R9 3.92269 0.00000 0.00125 -0.00016 0.00108 3.92377 R10 2.67909 -0.00008 0.00024 -0.00010 0.00015 2.67924 R11 2.03780 0.00001 -0.00009 0.00005 -0.00004 2.03776 R12 3.92706 0.00000 0.00220 -0.00049 0.00168 3.92874 R13 2.69347 -0.00009 0.00062 -0.00031 0.00033 2.69380 R14 2.03878 0.00000 -0.00002 0.00001 -0.00001 2.03877 R15 2.67543 -0.00006 0.00034 -0.00018 0.00016 2.67558 R16 2.03876 0.00000 -0.00011 0.00004 -0.00007 2.03869 R17 2.03646 0.00001 0.00000 0.00001 0.00001 2.03647 R18 2.68945 0.00003 -0.00003 0.00009 0.00006 2.68951 R19 2.68969 0.00012 -0.00067 0.00061 -0.00015 2.68955 R20 2.03850 -0.00000 0.00001 0.00000 0.00001 2.03851 R21 3.93725 -0.00000 -0.00045 -0.00020 -0.00059 3.93665 R22 2.68775 -0.00002 -0.00001 -0.00005 -0.00004 2.68771 R23 2.03859 0.00000 0.00001 -0.00001 0.00000 2.03859 R24 3.94217 0.00005 -0.00154 0.00053 -0.00103 3.94115 R25 2.69146 -0.00001 0.00044 -0.00022 0.00023 2.69169 R26 2.03862 0.00000 -0.00002 0.00001 -0.00001 2.03861 R27 3.93548 0.00005 -0.00243 0.00099 -0.00147 3.93402 R28 2.68702 0.00000 0.00007 -0.00000 0.00007 2.68709 R29 2.03823 0.00001 -0.00007 0.00003 -0.00003 2.03820 R30 3.93082 0.00002 -0.00213 0.00071 -0.00141 3.92941 R31 2.03853 -0.00001 0.00009 -0.00005 0.00004 2.03857 R32 3.93243 0.00002 -0.00105 0.00031 -0.00072 3.93171 A1 1.90681 -0.00004 0.00060 -0.00035 0.00025 1.90706 A2 1.94264 0.00000 -0.00017 0.00006 -0.00011 1.94253 A3 1.91782 -0.00001 0.00006 -0.00002 0.00004 1.91786 A4 1.91718 0.00001 -0.00007 0.00004 -0.00003 1.91715 A5 1.90601 0.00001 -0.00009 0.00006 -0.00003 1.90598 A6 1.87291 0.00002 -0.00034 0.00022 -0.00013 1.87278 A7 2.05689 0.00005 -0.00041 0.00024 -0.00017 2.05672 A8 2.11269 -0.00002 0.00023 -0.00014 0.00009 2.11278 A9 2.11338 -0.00003 0.00020 -0.00012 0.00008 2.11346 A10 2.23824 -0.00003 0.00068 -0.00040 0.00024 2.23849 A11 2.17019 0.00007 -0.00046 0.00041 -0.00005 2.17014 A12 2.16614 0.00001 0.00164 -0.00029 0.00136 2.16750 A13 1.87436 -0.00003 -0.00015 -0.00003 -0.00014 1.87422 A14 1.22111 -0.00004 -0.00006 -0.00009 -0.00015 1.22096 A15 1.88570 0.00004 -0.00006 0.00016 0.00006 1.88576 A16 2.20306 -0.00005 0.00220 -0.00070 0.00153 2.20460 A17 2.19436 0.00001 -0.00219 0.00055 -0.00165 2.19270 A18 1.23272 -0.00001 -0.00074 0.00030 -0.00047 1.23225 A19 2.17703 0.00003 -0.00377 0.00082 -0.00294 2.17409 A20 1.88725 -0.00003 0.00036 -0.00024 0.00014 1.88739 A21 2.19714 0.00004 -0.00036 0.00024 -0.00012 2.19702 A22 2.19847 -0.00001 0.00004 -0.00001 0.00001 2.19848 A23 1.88990 0.00001 -0.00042 0.00015 -0.00027 1.88964 A24 2.19457 0.00000 0.00021 -0.00005 0.00015 2.19472 A25 2.19825 -0.00001 0.00023 -0.00010 0.00012 2.19838 A26 1.88754 0.00002 0.00027 -0.00004 0.00021 1.88775 A27 2.17530 0.00002 -0.00075 0.00031 -0.00043 2.17487 A28 2.22025 -0.00004 0.00048 -0.00027 0.00023 2.22047 A29 1.88459 0.00000 0.00003 0.00005 0.00004 1.88464 A30 2.19913 0.00001 -0.00024 0.00009 -0.00016 2.19897 A31 2.19922 -0.00001 0.00022 -0.00013 0.00012 2.19934 A32 2.17229 -0.00001 0.00095 -0.00027 0.00069 2.17298 A33 1.88410 -0.00001 0.00009 -0.00008 0.00002 1.88412 A34 2.19880 -0.00002 0.00049 -0.00009 0.00038 2.19918 A35 2.20001 0.00003 -0.00058 0.00017 -0.00040 2.19961 A36 2.17418 0.00002 0.00004 0.00014 0.00017 2.17435 A37 1.88657 0.00002 -0.00015 0.00011 -0.00005 1.88652 A38 2.20005 -0.00005 -0.00020 0.00000 -0.00021 2.19984 A39 2.19640 0.00003 0.00035 -0.00011 0.00025 2.19666 A40 2.17601 0.00002 -0.00037 0.00022 -0.00017 2.17584 A41 1.88291 0.00003 -0.00023 0.00024 -0.00005 1.88286 A42 2.19817 -0.00003 -0.00099 0.00024 -0.00076 2.19741 A43 2.20148 -0.00000 0.00123 -0.00047 0.00083 2.20230 A44 2.15912 0.00000 0.00039 0.00014 0.00052 2.15965 A45 1.88661 -0.00005 0.00027 -0.00031 0.00003 1.88664 A46 2.19785 0.00004 0.00008 0.00021 0.00028 2.19812 A47 2.19825 0.00000 -0.00032 0.00009 -0.00028 2.19797 A48 2.16519 -0.00001 0.00143 -0.00041 0.00102 2.16622 A49 2.39485 -0.00010 -0.00203 -0.00077 -0.00283 2.39202 A50 1.95828 -0.00003 -0.00083 -0.00024 -0.00108 1.95720 A51 2.00460 0.00004 0.00115 0.00031 0.00148 2.00609 A52 2.50588 0.00007 0.00253 0.00052 0.00313 2.50901 A53 2.37662 -0.00007 -0.00214 -0.00056 -0.00276 2.37386 A54 1.95996 -0.00003 -0.00138 -0.00012 -0.00156 1.95839 A55 2.02787 0.00004 0.00006 0.00049 0.00051 2.02838 A56 2.53579 0.00006 0.00160 0.00063 0.00224 2.53803 A57 3.04668 -0.00006 -0.00230 -0.00056 -0.00281 3.04386 A58 1.17048 -0.00001 0.00052 -0.00016 0.00036 1.17084 A59 1.17235 0.00000 0.00042 -0.00009 0.00033 1.17269 A60 1.17212 -0.00001 0.00065 -0.00022 0.00044 1.17255 A61 1.17088 0.00003 0.00028 0.00005 0.00029 1.17117 A62 1.17103 0.00000 0.00060 -0.00016 0.00042 1.17145 A63 3.17696 0.00005 0.00157 0.00022 0.00182 3.17877 A64 3.20240 0.00011 0.00225 0.00091 0.00320 3.20560 D1 -3.04410 -0.00001 0.00074 -0.00060 0.00013 -3.04397 D2 0.12008 0.00000 -0.00015 -0.00009 -0.00023 0.11985 D3 -0.92388 -0.00001 0.00094 -0.00075 0.00019 -0.92369 D4 2.24030 -0.00000 0.00005 -0.00023 -0.00017 2.24013 D5 1.14831 0.00000 0.00044 -0.00045 -0.00001 1.14831 D6 -1.97069 0.00002 -0.00044 0.00007 -0.00037 -1.97106 D7 0.04711 0.00000 -0.00220 0.00070 -0.00148 0.04563 D8 -3.12830 -0.00000 0.00090 0.00002 0.00092 -3.12739 D9 1.62248 0.00001 0.00020 0.00007 0.00025 1.62273 D10 -3.11708 -0.00001 -0.00131 0.00019 -0.00111 -3.11820 D11 -0.00931 -0.00001 0.00178 -0.00050 0.00128 -0.00802 D12 -1.54171 -0.00001 0.00108 -0.00045 0.00062 -1.54110 D13 3.11779 -0.00000 0.00141 -0.00010 0.00132 3.11911 D14 -0.01191 -0.00002 0.00725 -0.00156 0.00570 -0.00621 D15 0.00546 -0.00000 -0.00126 0.00049 -0.00076 0.00470 D16 -3.12424 -0.00001 0.00458 -0.00097 0.00363 -3.12061 D17 -3.12014 0.00001 -0.00204 0.00038 -0.00166 -3.12180 D18 0.00688 0.00001 -0.00141 0.00036 -0.00105 0.00583 D19 -0.00637 0.00001 0.00052 -0.00020 0.00031 -0.00606 D20 3.12064 0.00000 0.00116 -0.00022 0.00093 3.12157 D21 -1.05576 -0.00000 -0.00006 -0.00005 -0.00009 -1.05585 D22 2.07125 -0.00000 0.00057 -0.00007 0.00052 2.07177 D23 -0.99890 0.00011 -0.00108 0.00156 0.00047 -0.99844 D24 -0.32108 0.00012 -0.00009 0.00155 0.00146 -0.31962 D25 0.44219 0.00011 0.00043 0.00129 0.00172 0.44390 D26 1.09418 0.00010 0.00036 0.00107 0.00138 1.09557 D27 -3.06837 0.00005 -0.00042 0.00110 0.00067 -3.06770 D28 -2.39055 0.00006 0.00057 0.00110 0.00167 -2.38888 D29 -1.62728 0.00005 0.00110 0.00083 0.00192 -1.62536 D30 -0.97528 0.00005 0.00103 0.00062 0.00159 -0.97369 D31 -0.00249 -0.00000 0.00151 -0.00059 0.00091 -0.00158 D32 -3.11795 0.00000 -0.00028 -0.00002 -0.00031 -3.11826 D33 3.12729 0.00001 -0.00427 0.00085 -0.00341 3.12387 D34 0.01183 0.00001 -0.00607 0.00142 -0.00463 0.00720 D35 1.04315 -0.00002 0.00086 -0.00035 0.00050 1.04365 D36 -2.07231 -0.00001 -0.00093 0.00022 -0.00072 -2.07303 D37 1.11293 0.00005 0.00093 0.00098 0.00198 1.11491 D38 1.80508 0.00007 0.00095 0.00118 0.00215 1.80724 D39 2.56867 0.00005 0.00098 0.00102 0.00199 2.57066 D40 -3.05265 0.00002 0.00052 0.00075 0.00118 -3.05148 D41 0.36740 0.00006 0.01123 0.00127 0.01247 0.37986 D42 -0.99239 0.00004 0.00406 0.00013 0.00427 -0.98812 D43 -0.30023 0.00006 0.00408 0.00034 0.00444 -0.29579 D44 0.46335 0.00004 0.00411 0.00017 0.00428 0.46763 D45 1.12521 0.00002 0.00365 -0.00009 0.00347 1.12868 D46 -1.73792 0.00006 0.01437 0.00042 0.01475 -1.72317 D47 -0.00148 0.00001 -0.00119 0.00047 -0.00072 -0.00219 D48 -3.11200 0.00000 -0.00155 0.00050 -0.00105 -3.11304 D49 3.11395 0.00000 0.00060 -0.00010 0.00050 3.11446 D50 0.00343 0.00000 0.00023 -0.00006 0.00017 0.00361 D51 0.00489 -0.00001 0.00040 -0.00016 0.00024 0.00513 D52 -3.12165 -0.00000 -0.00023 -0.00015 -0.00038 -3.12203 D53 3.11532 -0.00001 0.00077 -0.00020 0.00057 3.11590 D54 -0.01121 -0.00000 0.00013 -0.00018 -0.00005 -0.01126 D55 -0.00174 0.00000 0.00005 -0.00005 -0.00003 -0.00177 D56 -3.11908 -0.00001 0.00030 -0.00026 0.00002 -3.11906 D57 3.11717 0.00001 0.00040 0.00002 0.00041 3.11759 D58 -0.00017 -0.00001 0.00065 -0.00019 0.00046 0.00029 D59 0.00254 -0.00000 -0.00003 0.00007 0.00008 0.00262 D60 3.11229 -0.00001 0.00122 -0.00033 0.00090 3.11318 D61 -3.11638 -0.00001 -0.00037 -0.00000 -0.00036 -3.11673 D62 -0.00663 -0.00001 0.00087 -0.00040 0.00046 -0.00616 D63 -0.93740 0.00004 0.00146 0.00045 0.00186 -0.93553 D64 -2.76208 -0.00001 0.00050 -0.00020 0.00031 -2.76177 D65 2.76012 -0.00000 0.00007 -0.00001 0.00007 2.76019 D66 0.00029 -0.00000 -0.00005 0.00001 -0.00004 0.00025 D67 -3.12254 -0.00001 0.00036 -0.00010 0.00026 -3.12227 D68 3.11761 0.00001 -0.00028 0.00022 -0.00007 3.11754 D69 -0.00522 0.00001 0.00013 0.00011 0.00023 -0.00499 D70 -0.97306 0.00005 0.00340 0.00023 0.00366 -0.96939 D71 -0.27811 0.00005 0.00270 0.00053 0.00324 -0.27487 D72 -2.76192 -0.00002 0.00063 -0.00014 0.00048 -2.76143 D73 2.76132 -0.00002 0.00045 -0.00007 0.00037 2.76169 D74 0.00127 0.00000 0.00003 0.00003 0.00009 0.00136 D75 -3.10402 -0.00001 -0.00042 -0.00013 -0.00055 -3.10457 D76 3.12415 0.00001 -0.00038 0.00014 -0.00022 3.12393 D77 0.01885 -0.00000 -0.00084 -0.00002 -0.00086 0.01799 D78 -0.30770 0.00007 0.00248 0.00084 0.00335 -0.30435 D79 0.46583 0.00004 0.00198 0.00077 0.00280 0.46863 D80 2.76388 -0.00005 -0.00027 0.00003 -0.00026 2.76362 D81 -2.75897 -0.00001 -0.00051 0.00026 -0.00030 -2.75927 D82 -0.00235 -0.00000 -0.00000 -0.00006 -0.00010 -0.00246 D83 -3.11209 0.00000 -0.00126 0.00033 -0.00093 -3.11303 D84 3.10286 0.00001 0.00039 0.00012 0.00050 3.10335 D85 -0.00688 0.00001 -0.00086 0.00051 -0.00033 -0.00722 D86 0.43782 0.00007 0.00105 0.00121 0.00228 0.44010 D87 1.07388 0.00004 0.00072 0.00094 0.00178 1.07566 D88 -2.76458 -0.00004 -0.00120 0.00031 -0.00092 -2.76550 D89 2.75983 -0.00005 -0.00121 0.00026 -0.00097 2.75886 D90 1.07382 0.00005 0.00095 0.00074 0.00173 1.07554 D91 -1.28415 -0.00001 -0.00958 -0.00002 -0.00956 -1.29371 D92 -2.76114 -0.00004 -0.00009 -0.00016 -0.00026 -2.76140 D93 2.76317 -0.00002 -0.00034 -0.00001 -0.00039 2.76278 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.014917 0.001800 NO RMS Displacement 0.003229 0.001200 NO Predicted change in Energy=-3.189188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069213 -0.313632 -0.046246 2 6 0 -0.062576 -0.068488 1.450085 3 6 0 1.247680 0.009886 2.131303 4 6 0 2.557804 -0.066650 1.549694 5 6 0 3.509514 0.087627 2.589202 6 6 0 2.803345 0.262035 3.815150 7 6 0 1.415557 0.219195 3.537916 8 1 0 0.606565 0.335195 4.240350 9 1 0 3.251276 0.429019 4.782285 10 1 0 4.581601 0.096629 2.468742 11 1 0 2.785557 -0.201223 0.504312 12 8 0 -1.103211 0.036766 2.074103 13 1 0 -1.090318 -0.246880 -0.416516 14 1 0 0.562840 0.407694 -0.569320 15 1 0 0.327315 -1.310172 -0.261815 16 6 0 3.397559 3.524022 2.688071 17 6 0 3.034729 3.349572 1.322973 18 6 0 1.614731 3.324360 1.246579 19 6 0 1.098024 3.483538 2.564359 20 6 0 2.200633 3.608790 3.453456 21 1 0 2.140625 3.717517 4.525047 22 1 0 0.055408 3.473986 2.840345 23 1 0 1.029603 3.189024 0.350425 24 1 0 3.716862 3.232414 0.495492 25 1 0 4.403068 3.562545 3.076828 26 26 0 2.283162 1.777635 2.469160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516293 0.000000 3 C 2.565266 1.478841 0.000000 4 C 3.083706 2.622273 1.435462 0.000000 5 C 4.462497 3.752571 2.309028 1.417790 0.000000 6 C 4.846995 3.730454 2.306300 2.302307 1.425498 7 C 3.915950 2.574234 1.431976 2.310727 2.302613 8 H 4.387773 2.897635 2.228213 3.347901 3.348836 9 H 5.906936 4.725748 3.349295 3.343088 2.234469 10 H 5.303164 4.757448 3.352077 2.228691 1.078871 11 H 2.909547 3.003993 2.248719 1.078335 2.225829 12 O 2.384913 1.217948 2.351740 3.699829 4.641676 13 H 1.088214 2.138288 3.467498 4.148163 5.504969 14 H 1.092432 2.167000 2.814360 2.948747 4.331466 15 H 1.093982 2.150441 2.883858 3.130974 4.495390 16 C 5.850007 5.139190 4.157057 3.859277 3.439639 17 C 4.992823 4.614389 3.873041 3.456795 3.531153 18 C 4.212131 3.790276 3.450101 3.532734 3.983626 19 C 4.753545 3.899421 3.503739 3.970432 4.165106 20 C 5.725862 4.760040 3.950736 4.154604 3.854697 21 H 6.483075 5.351946 4.502654 4.831840 4.335603 22 H 4.763820 3.807343 3.731520 4.523700 4.843692 23 H 3.692336 3.607422 3.650480 3.791182 4.558590 24 H 5.215581 5.107969 4.376920 3.652202 3.783688 25 H 6.691759 5.981026 4.844779 4.348355 3.620949 26 Fe 4.029185 3.154231 2.076369 2.078998 2.091525 6 7 8 9 10 6 C 0.000000 7 C 1.415857 0.000000 8 H 2.238748 1.077654 0.000000 9 H 1.078831 2.227632 2.701295 0.000000 10 H 2.236597 3.343948 4.358489 2.689373 0.000000 11 H 3.343139 3.355057 4.358181 4.349156 2.678335 12 O 4.282894 2.918943 2.775792 5.142925 5.698808 13 H 5.772920 4.704697 4.990453 6.806894 6.372862 14 H 4.925918 4.199054 4.810416 5.988976 5.047477 15 H 5.022371 4.238065 4.801532 6.084183 5.247284 16 C 3.501993 3.946194 4.513074 3.739809 3.632779 17 C 3.974591 4.162565 4.847013 4.532478 3.779847 18 C 4.169915 3.864187 4.349042 4.854121 4.551291 19 C 3.853658 3.421195 3.600353 4.345777 4.859589 20 C 3.419774 3.480349 3.725141 3.602857 4.355909 21 H 3.589360 3.706536 3.724848 3.480508 4.826757 22 H 4.337976 3.595869 3.480775 4.822502 5.659599 23 H 4.870087 4.373665 4.843017 5.674050 5.163997 24 H 4.547284 4.861259 5.664961 5.143188 3.804555 25 H 3.741337 4.507307 5.116934 3.748892 3.523382 26 Fe 2.092683 2.079354 2.833500 2.847201 2.847561 11 12 13 14 15 11 H 0.000000 12 O 4.200406 0.000000 13 H 3.984020 2.506751 0.000000 14 H 2.542428 3.146585 1.784585 0.000000 15 H 2.803511 3.052402 1.778821 1.760993 0.000000 16 C 4.361285 5.726678 6.633189 5.325198 6.441868 17 C 3.652457 5.353637 5.742499 4.283183 5.617371 18 C 3.788341 4.345144 4.778800 3.593175 5.040990 19 C 4.546320 4.118983 5.252663 4.423481 5.617909 20 C 4.853430 5.057406 6.377556 5.395564 6.442728 21 H 5.651440 5.484298 7.111573 6.276696 7.174943 22 H 5.139837 3.707290 5.075891 4.613615 5.708371 23 H 3.821104 4.178121 4.109464 2.966412 4.594651 24 H 3.557705 5.994771 6.003850 4.365859 5.718184 25 H 4.837368 6.614808 7.542709 6.163995 7.176467 26 Fe 2.833533 3.828083 4.879155 3.750815 4.562687 16 17 18 19 20 16 C 0.000000 17 C 1.423226 0.000000 18 C 2.301356 1.422274 0.000000 19 C 2.303216 2.304302 1.424383 0.000000 20 C 1.423247 2.302578 2.300975 1.421945 0.000000 21 H 2.234235 3.344859 3.343575 2.232949 1.078764 22 H 3.345993 3.345781 2.234719 1.078568 2.235189 23 H 3.344253 2.234313 1.078788 2.234485 3.343099 24 H 2.234814 1.078776 2.234175 3.346877 3.345169 25 H 1.078732 2.234662 3.343855 3.345472 2.234884 26 Fe 2.083188 2.085566 2.081793 2.079356 2.080571 21 22 23 24 25 21 H 0.000000 22 H 2.691777 0.000000 23 H 4.352143 2.688858 0.000000 24 H 4.353983 4.354646 2.691521 0.000000 25 H 2.690726 4.354988 4.353511 2.691312 0.000000 26 Fe 2.830218 2.824584 2.837687 2.840289 2.837105 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.065168 -0.999009 -1.049594 2 6 0 2.436971 -0.433239 0.209142 3 6 0 1.385299 0.594837 0.054164 4 6 0 0.822046 1.114166 -1.159754 5 6 0 -0.175058 2.060117 -0.811775 6 6 0 -0.240005 2.133690 0.610340 7 6 0 0.712685 1.233226 1.145312 8 1 0 0.908044 1.033203 2.186064 9 1 0 -0.920540 2.747745 1.179274 10 1 0 -0.794164 2.609730 -1.503581 11 1 0 1.093303 0.827685 -2.163325 12 8 0 2.803521 -0.796739 1.312277 13 1 0 3.742677 -1.807063 -0.780815 14 1 0 2.304436 -1.367588 -1.741580 15 1 0 3.626261 -0.216840 -1.569385 16 6 0 -2.678053 -0.230141 -0.245336 17 6 0 -1.925653 -0.983133 -1.190042 18 6 0 -1.025973 -1.816503 -0.469670 19 6 0 -1.221372 -1.579923 0.921270 20 6 0 -2.243713 -0.601156 1.058246 21 1 0 -2.605019 -0.188838 1.987323 22 1 0 -0.665708 -2.037026 1.724765 23 1 0 -0.306915 -2.495706 -0.900276 24 1 0 -2.006454 -0.915503 -2.263659 25 1 0 -3.429463 0.508264 -0.477296 26 26 0 -0.648026 0.181471 -0.023444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1235411 0.6203217 0.5368815 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.0754580143 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.04D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000498 0.000234 -0.000018 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) = -1803.60880861 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027276 0.000012625 0.000043096 2 6 0.000045321 0.000149102 -0.000080412 3 6 -0.000174175 -0.000090652 0.000276983 4 6 0.000208860 0.000602485 -0.000108083 5 6 -0.000234710 -0.000122350 0.000164798 6 6 -0.000104254 -0.000014104 -0.000286915 7 6 0.000013505 0.000019464 -0.000230292 8 1 0.000034741 -0.000000741 0.000045103 9 1 0.000001038 0.000026703 0.000015192 10 1 0.000007134 0.000032004 0.000018785 11 1 -0.000046730 -0.000185932 -0.000016294 12 8 0.000352266 -0.000070605 -0.000184872 13 1 0.000009671 0.000005347 0.000048565 14 1 -0.000029056 -0.000008006 0.000025235 15 1 -0.000009105 -0.000008929 0.000019163 16 6 0.000174282 0.000020192 -0.000203055 17 6 -0.000121528 0.000018556 -0.000165253 18 6 -0.000087925 0.000102402 0.000098317 19 6 0.000013079 0.000058236 -0.000133518 20 6 -0.000008242 0.000267829 -0.000058665 21 1 -0.000002509 -0.000063973 -0.000013797 22 1 0.000004715 0.000020388 0.000077708 23 1 -0.000027135 0.000022325 0.000009992 24 1 0.000023209 0.000033401 0.000010362 25 1 -0.000009828 -0.000016711 0.000012753 26 26 -0.000059898 -0.000809056 0.000615103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809056 RMS 0.000172150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401114 RMS 0.000066970 Search for a local minimum. Step number 21 out of a maximum of 156 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 10 11 12 13 14 15 16 17 18 19 20 21 DE= -4.16D-06 DEPred=-3.19D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 1.1689D+00 8.5608D-02 Trust test= 1.30D+00 RLast= 2.85D-02 DXMaxT set to 6.95D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 1 ITU= 0 Eigenvalues --- 0.00099 0.00234 0.00297 0.00475 0.01484 Eigenvalues --- 0.01781 0.01791 0.01848 0.02916 0.02989 Eigenvalues --- 0.03188 0.03209 0.03542 0.03605 0.03702 Eigenvalues --- 0.03764 0.03808 0.04011 0.04205 0.04659 Eigenvalues --- 0.04964 0.05163 0.05249 0.05710 0.06307 Eigenvalues --- 0.06732 0.07048 0.07262 0.08499 0.10554 Eigenvalues --- 0.11753 0.12597 0.13858 0.14744 0.15932 Eigenvalues --- 0.15962 0.16000 0.16079 0.16163 0.16392 Eigenvalues --- 0.17075 0.17673 0.18982 0.19462 0.24006 Eigenvalues --- 0.25013 0.25365 0.28580 0.30276 0.31763 Eigenvalues --- 0.31879 0.34115 0.34799 0.34824 0.34905 Eigenvalues --- 0.35155 0.36078 0.36151 0.36152 0.36152 Eigenvalues --- 0.36153 0.36154 0.36170 0.36172 0.36186 Eigenvalues --- 0.36303 0.36434 0.37457 0.39710 0.42336 Eigenvalues --- 0.57681 1.01994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.39805178D-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: 2.08214 -2.00000 0.77872 0.13914 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00893297 RMS(Int)= 0.00008795 Iteration 2 RMS(Cart)= 0.00004190 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86538 -0.00014 -0.00005 0.00020 0.00016 2.86554 R2 2.05643 -0.00002 -0.00001 0.00004 0.00003 2.05645 R3 2.06440 -0.00003 -0.00002 0.00005 0.00003 2.06443 R4 2.06733 0.00000 -0.00001 -0.00002 -0.00002 2.06730 R5 2.79460 -0.00029 -0.00012 0.00041 0.00029 2.79489 R6 2.30159 -0.00040 0.00002 0.00031 0.00033 2.30192 R7 2.71263 -0.00015 -0.00008 0.00001 -0.00006 2.71257 R8 2.70604 -0.00024 -0.00011 0.00032 0.00021 2.70625 R9 3.92377 -0.00008 0.00054 0.00119 0.00173 3.92549 R10 2.67924 -0.00014 -0.00006 0.00013 0.00007 2.67931 R11 2.03776 0.00003 0.00001 -0.00005 -0.00004 2.03772 R12 3.92874 -0.00008 0.00062 0.00178 0.00239 3.93113 R13 2.69380 -0.00023 0.00001 0.00032 0.00034 2.69414 R14 2.03877 0.00000 -0.00000 -0.00001 -0.00001 2.03876 R15 2.67558 -0.00018 0.00001 0.00021 0.00022 2.67580 R16 2.03869 0.00002 -0.00001 -0.00007 -0.00007 2.03862 R17 2.03647 0.00000 0.00002 0.00001 0.00003 2.03650 R18 2.68951 0.00002 0.00005 0.00007 0.00013 2.68963 R19 2.68955 0.00016 0.00016 -0.00001 0.00014 2.68969 R20 2.03851 -0.00000 0.00001 -0.00000 0.00000 2.03851 R21 3.93665 0.00000 -0.00020 -0.00072 -0.00092 3.93574 R22 2.68771 0.00000 -0.00003 -0.00007 -0.00009 2.68762 R23 2.03859 0.00000 -0.00000 0.00001 0.00001 2.03860 R24 3.94115 0.00009 0.00013 -0.00091 -0.00079 3.94036 R25 2.69169 -0.00006 -0.00001 0.00017 0.00016 2.69185 R26 2.03861 0.00000 0.00000 -0.00001 -0.00000 2.03861 R27 3.93402 0.00012 0.00005 -0.00126 -0.00121 3.93281 R28 2.68709 0.00000 0.00003 0.00012 0.00015 2.68723 R29 2.03820 0.00001 0.00001 -0.00004 -0.00003 2.03817 R30 3.92941 0.00009 -0.00028 -0.00153 -0.00182 3.92759 R31 2.03857 -0.00002 -0.00002 0.00004 0.00002 2.03858 R32 3.93171 0.00003 -0.00030 -0.00101 -0.00132 3.93039 A1 1.90706 -0.00006 -0.00016 0.00015 -0.00001 1.90705 A2 1.94253 0.00000 0.00005 -0.00004 0.00001 1.94254 A3 1.91786 -0.00001 0.00000 0.00007 0.00007 1.91793 A4 1.91715 0.00002 0.00002 -0.00003 -0.00001 1.91714 A5 1.90598 0.00003 -0.00001 -0.00005 -0.00006 1.90592 A6 1.87278 0.00003 0.00010 -0.00010 0.00000 1.87279 A7 2.05672 0.00007 0.00011 -0.00008 0.00003 2.05675 A8 2.11278 -0.00001 -0.00006 0.00000 -0.00006 2.11272 A9 2.11346 -0.00006 -0.00005 0.00009 0.00004 2.11350 A10 2.23849 -0.00004 -0.00052 -0.00012 -0.00064 2.23785 A11 2.17014 0.00006 0.00054 0.00037 0.00092 2.17106 A12 2.16750 0.00002 0.00026 0.00138 0.00164 2.16915 A13 1.87422 -0.00002 -0.00002 -0.00020 -0.00022 1.87400 A14 1.22096 -0.00007 -0.00017 -0.00015 -0.00032 1.22064 A15 1.88576 0.00002 0.00007 0.00016 0.00024 1.88600 A16 2.20460 -0.00009 0.00014 0.00143 0.00157 2.20616 A17 2.19270 0.00007 -0.00025 -0.00165 -0.00189 2.19081 A18 1.23225 -0.00004 -0.00015 -0.00051 -0.00065 1.23159 A19 2.17409 0.00009 -0.00033 -0.00303 -0.00335 2.17074 A20 1.88739 -0.00006 -0.00006 0.00006 -0.00000 1.88739 A21 2.19702 0.00005 0.00012 -0.00004 0.00009 2.19711 A22 2.19848 0.00000 -0.00005 0.00000 -0.00005 2.19843 A23 1.88964 0.00005 -0.00001 -0.00026 -0.00026 1.88937 A24 2.19472 -0.00002 0.00006 0.00021 0.00026 2.19498 A25 2.19838 -0.00003 -0.00004 0.00006 0.00002 2.19839 A26 1.88775 -0.00000 0.00002 0.00024 0.00026 1.88801 A27 2.17487 0.00006 0.00009 -0.00032 -0.00023 2.17464 A28 2.22047 -0.00006 -0.00011 0.00010 -0.00002 2.22046 A29 1.88464 -0.00001 -0.00001 0.00007 0.00006 1.88470 A30 2.19897 0.00002 -0.00004 -0.00013 -0.00016 2.19881 A31 2.19934 -0.00000 0.00005 0.00007 0.00012 2.19946 A32 2.17298 -0.00003 0.00019 0.00081 0.00100 2.17399 A33 1.88412 -0.00002 0.00000 0.00001 0.00001 1.88413 A34 2.19918 -0.00004 0.00010 0.00040 0.00050 2.19968 A35 2.19961 0.00005 -0.00009 -0.00040 -0.00049 2.19911 A36 2.17435 0.00001 0.00040 0.00052 0.00092 2.17527 A37 1.88652 0.00004 0.00003 -0.00002 0.00000 1.88652 A38 2.19984 -0.00005 -0.00012 -0.00023 -0.00035 2.19949 A39 2.19666 0.00000 0.00009 0.00024 0.00034 2.19700 A40 2.17584 0.00002 0.00013 -0.00009 0.00004 2.17588 A41 1.88286 0.00003 0.00004 0.00001 0.00005 1.88291 A42 2.19741 -0.00001 -0.00033 -0.00085 -0.00119 2.19623 A43 2.20230 -0.00002 0.00031 0.00087 0.00117 2.20348 A44 2.15965 0.00000 0.00020 0.00068 0.00088 2.16053 A45 1.88664 -0.00004 -0.00006 -0.00007 -0.00013 1.88651 A46 2.19812 0.00004 0.00027 0.00040 0.00067 2.19879 A47 2.19797 0.00000 -0.00021 -0.00031 -0.00051 2.19745 A48 2.16622 -0.00003 0.00003 0.00094 0.00097 2.16719 A49 2.39202 -0.00010 -0.00133 -0.00494 -0.00627 2.38575 A50 1.95720 -0.00002 -0.00052 -0.00194 -0.00244 1.95476 A51 2.00609 0.00005 0.00058 0.00237 0.00297 2.00905 A52 2.50901 0.00007 0.00130 0.00515 0.00647 2.51548 A53 2.37386 -0.00008 -0.00112 -0.00461 -0.00572 2.36814 A54 1.95839 -0.00002 0.00001 -0.00177 -0.00174 1.95665 A55 2.02838 0.00006 0.00119 0.00220 0.00340 2.03178 A56 2.53803 0.00006 0.00166 0.00478 0.00644 2.54447 A57 3.04386 -0.00005 -0.00172 -0.00544 -0.00714 3.03672 A58 1.17084 -0.00002 0.00003 0.00034 0.00037 1.17121 A59 1.17269 0.00000 0.00010 0.00037 0.00047 1.17316 A60 1.17255 -0.00002 0.00003 0.00043 0.00046 1.17301 A61 1.17117 0.00002 0.00008 0.00037 0.00045 1.17162 A62 1.17145 -0.00003 0.00007 0.00046 0.00053 1.17198 A63 3.17877 0.00005 0.00067 0.00274 0.00344 3.18221 A64 3.20560 0.00013 0.00155 0.00568 0.00723 3.21283 D1 -3.04397 -0.00001 -0.00018 0.00007 -0.00011 -3.04408 D2 0.11985 0.00001 -0.00003 -0.00031 -0.00034 0.11951 D3 -0.92369 -0.00002 -0.00023 0.00010 -0.00013 -0.92382 D4 2.24013 -0.00000 -0.00008 -0.00027 -0.00036 2.23977 D5 1.14831 0.00000 -0.00007 -0.00000 -0.00008 1.14823 D6 -1.97106 0.00002 0.00008 -0.00038 -0.00030 -1.97137 D7 0.04563 0.00002 -0.00053 -0.00193 -0.00245 0.04318 D8 -3.12739 -0.00001 -0.00025 0.00052 0.00028 -3.12711 D9 1.62273 0.00002 -0.00054 -0.00043 -0.00096 1.62176 D10 -3.11820 -0.00001 -0.00068 -0.00155 -0.00223 -3.12042 D11 -0.00802 -0.00003 -0.00040 0.00090 0.00050 -0.00752 D12 -1.54110 0.00000 -0.00069 -0.00005 -0.00074 -1.54184 D13 3.11911 -0.00002 0.00019 0.00124 0.00143 3.12054 D14 -0.00621 -0.00008 0.00079 0.00582 0.00660 0.00039 D15 0.00470 0.00000 -0.00007 -0.00088 -0.00095 0.00375 D16 -3.12061 -0.00005 0.00053 0.00369 0.00422 -3.11640 D17 -3.12180 0.00003 -0.00026 -0.00161 -0.00188 -3.12368 D18 0.00583 0.00001 -0.00001 -0.00104 -0.00105 0.00478 D19 -0.00606 0.00001 -0.00004 0.00040 0.00036 -0.00570 D20 3.12157 -0.00001 0.00021 0.00097 0.00119 3.12275 D21 -1.05585 0.00002 -0.00007 -0.00004 -0.00011 -1.05597 D22 2.07177 0.00000 0.00018 0.00053 0.00071 2.07249 D23 -0.99844 0.00013 0.00273 0.00412 0.00685 -0.99158 D24 -0.31962 0.00015 0.00297 0.00546 0.00843 -0.31119 D25 0.44390 0.00011 0.00292 0.00556 0.00847 0.45237 D26 1.09557 0.00009 0.00265 0.00471 0.00735 1.10292 D27 -3.06770 0.00010 0.00218 0.00382 0.00600 -3.06169 D28 -2.38888 0.00012 0.00242 0.00515 0.00758 -2.38131 D29 -1.62536 0.00008 0.00237 0.00525 0.00762 -1.61774 D30 -0.97369 0.00006 0.00210 0.00440 0.00650 -0.96720 D31 -0.00158 -0.00002 0.00015 0.00103 0.00118 -0.00041 D32 -3.11826 0.00000 -0.00027 -0.00036 -0.00062 -3.11888 D33 3.12387 0.00004 -0.00042 -0.00347 -0.00389 3.11998 D34 0.00720 0.00006 -0.00083 -0.00485 -0.00569 0.00150 D35 1.04365 -0.00004 0.00006 0.00057 0.00062 1.04427 D36 -2.07303 -0.00002 -0.00035 -0.00082 -0.00118 -2.07421 D37 1.11491 0.00007 0.00128 0.00424 0.00554 1.12045 D38 1.80724 0.00008 0.00201 0.00532 0.00734 1.81457 D39 2.57066 0.00006 0.00208 0.00518 0.00726 2.57792 D40 -3.05148 0.00002 0.00241 0.00454 0.00695 -3.04452 D41 0.37986 0.00008 -0.00122 0.01384 0.01262 0.39248 D42 -0.98812 0.00001 0.00164 0.00654 0.00820 -0.97992 D43 -0.29579 0.00003 0.00238 0.00762 0.01000 -0.28579 D44 0.46763 0.00000 0.00245 0.00748 0.00992 0.47755 D45 1.12868 -0.00003 0.00277 0.00684 0.00962 1.13830 D46 -1.72317 0.00002 -0.00085 0.01614 0.01528 -1.70788 D47 -0.00219 0.00002 -0.00017 -0.00078 -0.00096 -0.00315 D48 -3.11304 0.00002 -0.00021 -0.00112 -0.00133 -3.11437 D49 3.11446 0.00000 0.00025 0.00061 0.00085 3.11530 D50 0.00361 0.00000 0.00021 0.00027 0.00048 0.00408 D51 0.00513 -0.00002 0.00013 0.00023 0.00036 0.00549 D52 -3.12203 -0.00000 -0.00013 -0.00036 -0.00049 -3.12252 D53 3.11590 -0.00002 0.00017 0.00057 0.00074 3.11664 D54 -0.01126 -0.00000 -0.00009 -0.00002 -0.00011 -0.01137 D55 -0.00177 0.00000 -0.00006 0.00008 0.00002 -0.00175 D56 -3.11906 -0.00001 -0.00039 -0.00027 -0.00066 -3.11972 D57 3.11759 -0.00000 0.00021 0.00063 0.00085 3.11843 D58 0.00029 -0.00002 -0.00011 0.00028 0.00017 0.00046 D59 0.00262 -0.00000 0.00008 -0.00001 0.00007 0.00269 D60 3.11318 -0.00002 0.00011 0.00084 0.00095 3.11413 D61 -3.11673 0.00000 -0.00019 -0.00056 -0.00075 -3.11748 D62 -0.00616 -0.00002 -0.00016 0.00029 0.00012 -0.00604 D63 -0.93553 0.00003 0.00200 0.00454 0.00653 -0.92900 D64 -2.76177 -0.00004 0.00005 0.00026 0.00032 -2.76145 D65 2.76019 -0.00000 0.00006 0.00005 0.00010 2.76030 D66 0.00025 -0.00000 0.00001 -0.00012 -0.00010 0.00015 D67 -3.12227 -0.00001 -0.00003 0.00024 0.00022 -3.12205 D68 3.11754 0.00001 0.00035 0.00024 0.00059 3.11813 D69 -0.00499 0.00000 0.00031 0.00061 0.00091 -0.00407 D70 -0.96939 0.00004 0.00129 0.00540 0.00669 -0.96270 D71 -0.27487 0.00004 0.00197 0.00607 0.00804 -0.26683 D72 -2.76143 -0.00003 0.00016 0.00053 0.00068 -2.76075 D73 2.76169 -0.00002 0.00011 0.00037 0.00047 2.76217 D74 0.00136 0.00000 0.00003 0.00012 0.00015 0.00151 D75 -3.10457 0.00000 -0.00028 -0.00073 -0.00101 -3.10559 D76 3.12393 0.00001 0.00007 -0.00025 -0.00018 3.12375 D77 0.01799 0.00001 -0.00024 -0.00110 -0.00134 0.01665 D78 -0.30435 0.00008 0.00145 0.00578 0.00723 -0.29712 D79 0.46863 0.00005 0.00125 0.00508 0.00632 0.47495 D80 2.76362 -0.00005 -0.00015 -0.00028 -0.00043 2.76319 D81 -2.75927 0.00000 -0.00007 -0.00024 -0.00031 -2.75958 D82 -0.00246 -0.00000 -0.00007 -0.00007 -0.00014 -0.00259 D83 -3.11303 0.00002 -0.00011 -0.00093 -0.00104 -3.11406 D84 3.10335 0.00000 0.00023 0.00074 0.00097 3.10432 D85 -0.00722 0.00002 0.00019 -0.00012 0.00007 -0.00715 D86 0.44010 0.00011 0.00114 0.00464 0.00577 0.44587 D87 1.07566 0.00006 -0.00005 0.00269 0.00263 1.07829 D88 -2.76550 -0.00003 -0.00042 -0.00104 -0.00145 -2.76695 D89 2.75886 -0.00002 -0.00042 -0.00109 -0.00151 2.75735 D90 1.07554 0.00008 0.00087 0.00363 0.00450 1.08004 D91 -1.29371 -0.00001 0.00362 -0.00682 -0.00321 -1.29692 D92 -2.76140 -0.00003 -0.00032 -0.00039 -0.00071 -2.76212 D93 2.76278 -0.00001 -0.00027 -0.00045 -0.00073 2.76206 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.040882 0.001800 NO RMS Displacement 0.008941 0.001200 NO Predicted change in Energy=-3.813941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062214 -0.316048 -0.052280 2 6 0 -0.061578 -0.069782 1.443966 3 6 0 1.246090 0.010717 2.130220 4 6 0 2.558120 -0.067477 1.553227 5 6 0 3.506634 0.087909 2.595537 6 6 0 2.796584 0.263141 3.819334 7 6 0 1.409621 0.220912 3.537326 8 1 0 0.598278 0.337152 4.237028 9 1 0 3.241273 0.429892 4.787961 10 1 0 4.579119 0.095558 2.478643 11 1 0 2.791027 -0.199355 0.508656 12 8 0 -1.104899 0.034890 2.063925 13 1 0 -1.082015 -0.250931 -0.426457 14 1 0 0.570842 0.405756 -0.573508 15 1 0 0.336409 -1.312206 -0.265677 16 6 0 3.402029 3.522312 2.678529 17 6 0 3.025935 3.348023 1.316934 18 6 0 1.605280 3.325589 1.253979 19 6 0 1.101336 3.486188 2.576611 20 6 0 2.212556 3.609743 3.455289 21 1 0 2.162259 3.719838 4.527249 22 1 0 0.060999 3.479465 2.861094 23 1 0 1.011756 3.190836 0.363277 24 1 0 3.699564 3.229730 0.482670 25 1 0 4.411319 3.559711 3.057478 26 26 0 2.281815 1.778842 2.470969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516376 0.000000 3 C 2.565490 1.478994 0.000000 4 C 3.083114 2.621977 1.435429 0.000000 5 C 4.462151 3.752749 2.309229 1.417828 0.000000 6 C 4.847431 3.731261 2.306698 2.302481 1.425678 7 C 3.916617 2.575089 1.432086 2.310599 2.302634 8 H 4.388745 2.898655 2.228197 3.347759 3.348903 9 H 5.907401 4.726606 3.349634 3.343289 2.234746 10 H 5.302543 4.757517 3.352264 2.228769 1.078863 11 H 2.910198 3.004822 2.249540 1.078317 2.224789 12 O 2.385093 1.218123 2.352048 3.699864 4.642376 13 H 1.088229 2.138361 3.467727 4.147696 5.504813 14 H 1.092447 2.167093 2.814633 2.948936 4.331599 15 H 1.093970 2.150555 2.884088 3.129498 4.494129 16 C 5.847333 5.140414 4.156924 3.855525 3.436998 17 C 4.983656 4.607632 3.868707 3.455478 3.534720 18 C 4.212881 3.787223 3.447491 3.536997 3.987167 19 C 4.766750 3.908986 3.507010 3.974678 4.163427 20 C 5.734932 4.770326 3.955105 4.154420 3.849303 21 H 6.496825 5.367803 4.510288 4.831694 4.327790 22 H 4.786318 3.823667 3.737757 4.530665 4.842063 23 H 3.691115 3.598828 3.645567 3.797871 4.564598 24 H 5.197084 5.094807 4.369896 3.649734 3.791104 25 H 6.686150 5.981927 4.844981 4.342075 3.617355 26 Fe 4.031107 3.156523 2.077282 2.080262 2.091640 6 7 8 9 10 6 C 0.000000 7 C 1.415973 0.000000 8 H 2.238860 1.077669 0.000000 9 H 1.078792 2.227714 2.701397 0.000000 10 H 2.236731 3.343986 4.358598 2.689713 0.000000 11 H 3.342832 3.355257 4.358526 4.348693 2.676770 12 O 4.284288 2.920329 2.777508 5.144473 5.699450 13 H 5.773608 4.705577 4.991725 6.807679 6.372449 14 H 4.926594 4.199603 4.811103 5.989752 5.047587 15 H 5.022100 4.238521 4.802427 6.083781 5.245348 16 C 3.505738 3.950501 4.520529 3.746813 3.628792 17 C 3.978832 4.161903 4.846217 4.539811 3.786882 18 C 4.168794 3.858882 4.340898 4.852892 4.558138 19 C 3.847890 3.417607 3.595341 4.337089 4.858080 20 C 3.416631 3.483621 3.731872 3.598018 4.347868 21 H 3.585006 3.713340 3.738025 3.472173 4.813876 22 H 4.329710 3.590854 3.472175 4.809039 5.657782 23 H 4.868402 4.365012 4.829123 5.671983 5.175093 24 H 4.555146 4.860838 5.663937 5.156031 3.818450 25 H 3.749023 4.515310 5.129864 3.762891 3.516185 26 Fe 2.092947 2.079659 2.834030 2.847574 2.848001 11 12 13 14 15 11 H 0.000000 12 O 4.201425 0.000000 13 H 3.984665 2.506835 0.000000 14 H 2.542924 3.146697 1.784600 0.000000 15 H 2.804136 3.052717 1.778787 1.760998 0.000000 16 C 4.351147 5.731688 6.632115 5.320177 6.437308 17 C 3.645873 5.347769 5.732987 4.272960 5.608560 18 C 3.792985 4.339330 4.778799 3.596553 5.042671 19 C 4.551343 4.128168 5.267969 4.437762 5.629235 20 C 4.850413 5.071585 6.389597 5.402958 6.449116 21 H 5.648409 5.506462 7.129623 6.287564 7.185216 22 H 5.149829 3.722887 5.101992 4.637252 5.728233 23 H 3.831492 4.163223 4.105279 2.971302 4.596635 24 H 3.547497 5.982493 5.983728 4.345024 5.700878 25 H 4.822077 6.621191 7.538934 6.154734 7.168251 26 Fe 2.832532 3.831042 4.881640 3.752550 4.563815 16 17 18 19 20 16 C 0.000000 17 C 1.423293 0.000000 18 C 2.301380 1.422227 0.000000 19 C 2.303233 2.304335 1.424467 0.000000 20 C 1.423322 2.302747 2.301150 1.422023 0.000000 21 H 2.234684 3.345192 3.343644 2.232743 1.078773 22 H 3.346289 3.345528 2.234122 1.078553 2.235897 23 H 3.344200 2.234074 1.078786 2.234750 3.343343 24 H 2.235157 1.078779 2.233860 3.346811 3.345454 25 H 1.078735 2.234635 3.343842 3.345539 2.235021 26 Fe 2.082702 2.085148 2.081151 2.078393 2.079875 21 22 23 24 25 21 H 0.000000 22 H 2.692424 0.000000 23 H 4.352260 2.688185 0.000000 24 H 4.354553 4.354127 2.690739 0.000000 25 H 2.691494 4.355490 4.353369 2.691676 0.000000 26 Fe 2.830202 2.824241 2.837101 2.840497 2.837301 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.066568 -0.998565 -1.049804 2 6 0 2.438563 -0.432976 0.209210 3 6 0 1.385438 0.593882 0.054575 4 6 0 0.823160 1.113458 -1.159649 5 6 0 -0.174588 2.059118 -0.812571 6 6 0 -0.239991 2.133597 0.609657 7 6 0 0.712333 1.232900 1.145197 8 1 0 0.907739 1.033562 2.186088 9 1 0 -0.920113 2.748400 1.178201 10 1 0 -0.792762 2.609127 -1.504883 11 1 0 1.091124 0.825263 -2.163594 12 8 0 2.806281 -0.795834 1.312360 13 1 0 3.745329 -1.805624 -0.781138 14 1 0 2.305786 -1.368480 -1.741045 15 1 0 3.626301 -0.215987 -1.570420 16 6 0 -2.676371 -0.232090 -0.260842 17 6 0 -1.915078 -0.994000 -1.191266 18 6 0 -1.022278 -1.820416 -0.454602 19 6 0 -1.230682 -1.570556 0.932209 20 6 0 -2.254373 -0.590632 1.050345 21 1 0 -2.624598 -0.170501 1.972393 22 1 0 -0.682492 -2.021279 1.744375 23 1 0 -0.299190 -2.503389 -0.872300 24 1 0 -1.985781 -0.937366 -2.266234 25 1 0 -3.426033 0.503479 -0.507041 26 26 0 -0.648914 0.181044 -0.023386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1240124 0.6197588 0.5365888 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1252.9502529790 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.04D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001373 0.000713 -0.000010 Ang= 0.18 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. SCF Done: E(RB3LYP) = -1803.60881996 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025784 0.000009076 0.000086780 2 6 -0.000140392 0.000273212 0.000106052 3 6 -0.000066135 -0.000131929 0.000184513 4 6 0.000461563 0.001006296 -0.000039389 5 6 -0.000334190 -0.000208591 0.000328999 6 6 -0.000196896 -0.000011122 -0.000484249 7 6 -0.000002030 0.000000892 -0.000254410 8 1 0.000045741 0.000009056 0.000047394 9 1 0.000011171 0.000041859 0.000028957 10 1 0.000006166 0.000062975 0.000004118 11 1 -0.000207420 -0.000354937 -0.000050777 12 8 0.000609923 -0.000100125 -0.000314224 13 1 0.000017374 0.000010058 0.000061148 14 1 -0.000031327 -0.000011321 0.000034514 15 1 -0.000002389 -0.000011430 0.000020538 16 6 0.000188691 0.000073778 -0.000207049 17 6 -0.000151708 0.000069883 -0.000190357 18 6 -0.000063138 0.000161531 0.000147838 19 6 -0.000065864 0.000152849 -0.000343643 20 6 -0.000082462 0.000333903 -0.000117955 21 1 0.000063910 -0.000100243 -0.000016227 22 1 0.000031036 0.000009087 0.000191006 23 1 -0.000067973 0.000024104 0.000033914 24 1 0.000067421 0.000013541 0.000049908 25 1 -0.000017711 -0.000049574 0.000032962 26 26 -0.000099147 -0.001272828 0.000659642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272828 RMS 0.000260211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000690347 RMS 0.000098285 Search for a local minimum. Step number 22 out of a maximum of 156 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 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.13D-05 DEPred=-3.81D-06 R= 2.97D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-02 DXNew= 1.1689D+00 1.4046D-01 Trust test= 2.97D+00 RLast= 4.68D-02 DXMaxT set to 6.95D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 ITU= 1 0 Eigenvalues --- 0.00073 0.00145 0.00234 0.00295 0.01418 Eigenvalues --- 0.01780 0.01790 0.01843 0.02598 0.02988 Eigenvalues --- 0.03187 0.03213 0.03420 0.03594 0.03628 Eigenvalues --- 0.03769 0.03808 0.03928 0.04269 0.04793 Eigenvalues --- 0.04960 0.05155 0.05253 0.05732 0.06297 Eigenvalues --- 0.06687 0.07037 0.07272 0.08156 0.10614 Eigenvalues --- 0.11767 0.12628 0.14614 0.15810 0.15908 Eigenvalues --- 0.15955 0.16002 0.16087 0.16352 0.16860 Eigenvalues --- 0.17316 0.18211 0.19022 0.19674 0.24034 Eigenvalues --- 0.25014 0.25312 0.28579 0.30101 0.31803 Eigenvalues --- 0.31930 0.34028 0.34798 0.34825 0.34884 Eigenvalues --- 0.35172 0.36109 0.36151 0.36152 0.36152 Eigenvalues --- 0.36153 0.36154 0.36170 0.36172 0.36186 Eigenvalues --- 0.36385 0.36578 0.37440 0.40207 0.42353 Eigenvalues --- 0.57959 1.19016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.69037591D-05. 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: 3.00000 -0.58773 -1.41227 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03648605 RMS(Int)= 0.00169092 Iteration 2 RMS(Cart)= 0.00080429 RMS(Int)= 0.00039137 Iteration 3 RMS(Cart)= 0.00001164 RMS(Int)= 0.00039133 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86554 -0.00020 0.00057 0.00016 0.00073 2.86626 R2 2.05645 -0.00004 0.00011 0.00001 0.00012 2.05658 R3 2.06443 -0.00004 0.00014 -0.00001 0.00013 2.06455 R4 2.06730 0.00001 -0.00006 -0.00003 -0.00009 2.06721 R5 2.79489 -0.00043 0.00122 0.00002 0.00124 2.79613 R6 2.30192 -0.00069 0.00106 0.00033 0.00139 2.30331 R7 2.71257 -0.00021 -0.00010 0.00018 0.00076 2.71333 R8 2.70625 -0.00033 0.00096 -0.00012 0.00060 2.70685 R9 3.92549 -0.00020 0.00498 0.00154 0.00629 3.93179 R10 2.67931 -0.00018 0.00035 -0.00003 0.00044 2.67975 R11 2.03772 0.00005 -0.00013 -0.00005 -0.00018 2.03754 R12 3.93113 -0.00019 0.00715 0.00128 0.00806 3.93919 R13 2.69414 -0.00035 0.00114 0.00035 0.00176 2.69590 R14 2.03876 0.00001 -0.00004 -0.00002 -0.00005 2.03870 R15 2.67580 -0.00030 0.00066 0.00031 0.00101 2.67681 R16 2.03862 0.00004 -0.00024 -0.00007 -0.00031 2.03831 R17 2.03650 -0.00000 0.00007 0.00003 0.00011 2.03661 R18 2.68963 -0.00000 0.00033 0.00008 0.00034 2.68998 R19 2.68969 0.00015 0.00008 0.00015 -0.00087 2.68881 R20 2.03851 -0.00001 0.00002 -0.00001 0.00002 2.03853 R21 3.93574 0.00002 -0.00267 -0.00047 -0.00251 3.93323 R22 2.68762 0.00003 -0.00023 -0.00016 -0.00001 2.68761 R23 2.03860 0.00000 0.00002 0.00002 0.00004 2.03863 R24 3.94036 0.00011 -0.00303 0.00008 -0.00316 3.93720 R25 2.69185 -0.00011 0.00064 -0.00005 0.00082 2.69267 R26 2.03861 0.00001 -0.00002 -0.00000 -0.00002 2.03859 R27 3.93281 0.00017 -0.00449 0.00010 -0.00484 3.92796 R28 2.68723 0.00001 0.00039 0.00019 0.00048 2.68772 R29 2.03817 0.00002 -0.00010 -0.00002 -0.00012 2.03805 R30 3.92759 0.00017 -0.00563 -0.00078 -0.00629 3.92131 R31 2.03858 -0.00003 0.00009 0.00000 0.00009 2.03867 R32 3.93039 0.00005 -0.00365 -0.00081 -0.00410 3.92630 A1 1.90705 -0.00007 0.00032 -0.00034 -0.00002 1.90703 A2 1.94254 -0.00001 -0.00014 0.00015 0.00002 1.94255 A3 1.91793 -0.00001 0.00020 0.00013 0.00033 1.91826 A4 1.91714 0.00003 -0.00007 -0.00002 -0.00009 1.91705 A5 1.90592 0.00004 -0.00016 -0.00010 -0.00026 1.90566 A6 1.87279 0.00003 -0.00017 0.00018 0.00001 1.87280 A7 2.05675 0.00006 -0.00018 0.00030 0.00012 2.05687 A8 2.11272 0.00001 0.00001 -0.00027 -0.00027 2.11245 A9 2.11350 -0.00007 0.00019 -0.00002 0.00017 2.11367 A10 2.23785 -0.00000 -0.00093 -0.00172 -0.00338 2.23447 A11 2.17106 0.00001 0.00177 0.00190 0.00375 2.17480 A12 2.16915 0.00002 0.00521 0.00118 0.00662 2.17577 A13 1.87400 -0.00000 -0.00065 -0.00015 -0.00020 1.87379 A14 1.22064 -0.00008 -0.00085 -0.00034 -0.00111 1.21953 A15 1.88600 0.00000 0.00056 0.00022 0.00012 1.88612 A16 2.20616 -0.00013 0.00530 0.00025 0.00601 2.21218 A17 2.19081 0.00013 -0.00612 -0.00052 -0.00668 2.18413 A18 1.23159 -0.00006 -0.00197 -0.00040 -0.00276 1.22883 A19 2.17074 0.00015 -0.01085 -0.00166 -0.01234 2.15840 A20 1.88739 -0.00007 0.00019 -0.00011 0.00031 1.88770 A21 2.19711 0.00005 0.00001 0.00035 0.00023 2.19734 A22 2.19843 0.00002 -0.00007 -0.00021 -0.00042 2.19802 A23 1.88937 0.00010 -0.00091 -0.00013 -0.00089 1.88848 A24 2.19498 -0.00004 0.00074 0.00026 0.00091 2.19590 A25 2.19839 -0.00005 0.00021 -0.00011 0.00002 2.19841 A26 1.88801 -0.00002 0.00081 0.00017 0.00065 1.88866 A27 2.17464 0.00008 -0.00106 0.00022 -0.00068 2.17396 A28 2.22046 -0.00006 0.00029 -0.00038 0.00007 2.22052 A29 1.88470 -0.00002 0.00019 0.00001 -0.00019 1.88451 A30 2.19881 0.00003 -0.00055 -0.00007 -0.00074 2.19807 A31 2.19946 -0.00001 0.00041 0.00007 0.00099 2.20044 A32 2.17399 -0.00006 0.00298 0.00068 0.00384 2.17783 A33 1.88413 -0.00003 0.00005 0.00005 0.00020 1.88433 A34 2.19968 -0.00006 0.00154 0.00038 0.00174 2.20142 A35 2.19911 0.00008 -0.00155 -0.00040 -0.00189 2.19722 A36 2.17527 -0.00001 0.00208 0.00123 0.00317 2.17844 A37 1.88652 0.00006 -0.00006 0.00002 -0.00007 1.88646 A38 2.19949 -0.00004 -0.00099 -0.00037 -0.00143 2.19805 A39 2.19700 -0.00002 0.00104 0.00035 0.00148 2.19847 A40 2.17588 0.00001 -0.00017 0.00029 -0.00010 2.17578 A41 1.88291 0.00001 0.00004 0.00007 -0.00060 1.88232 A42 2.19623 0.00003 -0.00345 -0.00115 -0.00478 2.19144 A43 2.20348 -0.00003 0.00352 0.00113 0.00554 2.20901 A44 2.16053 -0.00000 0.00250 0.00123 0.00375 2.16427 A45 1.88651 -0.00002 -0.00022 -0.00015 0.00064 1.88715 A46 2.19879 0.00001 0.00173 0.00091 0.00245 2.20124 A47 2.19745 0.00001 -0.00142 -0.00075 -0.00301 2.19444 A48 2.16719 -0.00006 0.00339 0.00032 0.00368 2.17087 A49 2.38575 -0.00010 -0.01653 -0.00946 -0.02632 2.35943 A50 1.95476 -0.00001 -0.00640 -0.00305 -0.00933 1.94544 A51 2.00905 0.00005 0.00803 0.00542 0.01409 2.02314 A52 2.51548 0.00008 0.01735 0.01052 0.02900 2.54447 A53 2.36814 -0.00008 -0.01533 -0.00953 -0.02539 2.34275 A54 1.95665 -0.00001 -0.00569 -0.00296 -0.00926 1.94740 A55 2.03178 0.00009 0.00753 0.00562 0.01264 2.04443 A56 2.54447 0.00008 0.01604 0.01059 0.02652 2.57098 A57 3.03672 -0.00006 -0.01825 -0.01161 -0.03008 3.00664 A58 1.17121 -0.00004 0.00125 0.00007 0.00142 1.17263 A59 1.17316 -0.00001 0.00141 0.00022 0.00170 1.17486 A60 1.17301 -0.00004 0.00153 0.00008 0.00177 1.17478 A61 1.17162 -0.00000 0.00132 0.00018 0.00100 1.17263 A62 1.17198 -0.00006 0.00165 0.00019 0.00155 1.17353 A63 3.18221 0.00005 0.00944 0.00564 0.01579 3.19800 A64 3.21283 0.00013 0.01897 0.01127 0.03075 3.24358 D1 -3.04408 -0.00002 -0.00004 -0.00044 -0.00047 -3.04455 D2 0.11951 0.00002 -0.00100 -0.00061 -0.00161 0.11790 D3 -0.92382 -0.00003 0.00001 -0.00059 -0.00058 -0.92440 D4 2.23977 0.00000 -0.00096 -0.00076 -0.00172 2.23805 D5 1.14823 -0.00000 -0.00016 -0.00019 -0.00035 1.14788 D6 -1.97137 0.00003 -0.00113 -0.00036 -0.00149 -1.97286 D7 0.04318 0.00002 -0.00700 -0.00200 -0.00872 0.03446 D8 -3.12711 -0.00003 0.00185 -0.00066 0.00123 -3.12588 D9 1.62176 0.00006 -0.00158 -0.00222 -0.00411 1.61765 D10 -3.12042 -0.00001 -0.00603 -0.00183 -0.00758 -3.12801 D11 -0.00752 -0.00006 0.00282 -0.00049 0.00237 -0.00515 D12 -1.54184 0.00003 -0.00061 -0.00205 -0.00298 -1.54481 D13 3.12054 -0.00003 0.00472 0.00100 0.00573 3.12628 D14 0.00039 -0.00015 0.02125 0.00345 0.02474 0.02513 D15 0.00375 0.00001 -0.00297 -0.00019 -0.00291 0.00084 D16 -3.11640 -0.00011 0.01356 0.00226 0.01610 -3.10030 D17 -3.12368 0.00006 -0.00610 -0.00119 -0.00734 -3.13101 D18 0.00478 0.00002 -0.00358 -0.00028 -0.00387 0.00091 D19 -0.00570 0.00002 0.00117 -0.00012 0.00081 -0.00489 D20 3.12275 -0.00002 0.00368 0.00079 0.00428 3.12703 D21 -1.05597 0.00004 -0.00035 -0.00004 -0.00010 -1.05607 D22 2.07249 0.00000 0.00217 0.00087 0.00336 2.07585 D23 -0.99158 0.00012 0.01437 0.01150 0.02592 -0.96566 D24 -0.31119 0.00014 0.01892 0.01412 0.03314 -0.27805 D25 0.45237 0.00008 0.01936 0.01391 0.03308 0.48545 D26 1.10292 0.00005 0.01666 0.01237 0.02804 1.13096 D27 -3.06169 0.00015 0.01295 0.00945 0.02229 -3.03940 D28 -2.38131 0.00018 0.01751 0.01207 0.02951 -2.35179 D29 -1.61774 0.00012 0.01794 0.01186 0.02945 -1.58829 D30 -0.96720 0.00009 0.01524 0.01032 0.02442 -0.94278 D31 -0.00041 -0.00003 0.00364 0.00043 0.00390 0.00349 D32 -3.11888 0.00001 -0.00169 -0.00093 -0.00272 -3.12161 D33 3.11998 0.00008 -0.01261 -0.00198 -0.01453 3.10545 D34 0.00150 0.00012 -0.01793 -0.00334 -0.02115 -0.01965 D35 1.04427 -0.00006 0.00195 0.00031 0.00216 1.04643 D36 -2.07421 -0.00002 -0.00337 -0.00106 -0.00446 -2.07867 D37 1.12045 0.00008 0.01388 0.00910 0.02421 1.14466 D38 1.81457 0.00010 0.01771 0.01157 0.02962 1.84419 D39 2.57792 0.00009 0.01733 0.01103 0.02822 2.60614 D40 -3.04452 0.00004 0.01557 0.00954 0.02393 -3.02059 D41 0.39248 0.00012 0.04285 0.02626 0.06832 0.46081 D42 -0.97992 -0.00004 0.02244 0.00995 0.03363 -0.94628 D43 -0.28579 -0.00002 0.02627 0.01242 0.03904 -0.24675 D44 0.47755 -0.00003 0.02588 0.01187 0.03764 0.51520 D45 1.13830 -0.00008 0.02413 0.01039 0.03335 1.17165 D46 -1.70788 0.00000 0.05140 0.02711 0.07774 -1.63014 D47 -0.00315 0.00004 -0.00292 -0.00051 -0.00340 -0.00655 D48 -3.11437 0.00004 -0.00413 -0.00078 -0.00482 -3.11920 D49 3.11530 0.00000 0.00241 0.00087 0.00324 3.11854 D50 0.00408 -0.00000 0.00120 0.00060 0.00181 0.00589 D51 0.00549 -0.00004 0.00107 0.00038 0.00158 0.00707 D52 -3.12252 0.00000 -0.00152 -0.00056 -0.00200 -3.12452 D53 3.11664 -0.00003 0.00229 0.00067 0.00303 3.11966 D54 -0.01137 0.00001 -0.00030 -0.00028 -0.00055 -0.01193 D55 -0.00175 0.00001 0.00000 0.00004 -0.00023 -0.00198 D56 -3.11972 0.00000 -0.00129 -0.00122 -0.00274 -3.12246 D57 3.11843 -0.00002 0.00228 0.00083 0.00308 3.12151 D58 0.00046 -0.00002 0.00098 -0.00043 0.00057 0.00103 D59 0.00269 -0.00000 0.00026 0.00006 0.00080 0.00348 D60 3.11413 -0.00004 0.00316 0.00047 0.00377 3.11790 D61 -3.11748 0.00002 -0.00200 -0.00073 -0.00250 -3.11998 D62 -0.00604 -0.00002 0.00090 -0.00032 0.00048 -0.00556 D63 -0.92900 0.00005 0.01569 0.00986 0.02471 -0.90429 D64 -2.76145 -0.00007 0.00108 0.00015 0.00142 -2.76003 D65 2.76030 -0.00001 0.00031 0.00014 0.00057 2.76087 D66 0.00015 -0.00001 -0.00026 -0.00012 -0.00042 -0.00027 D67 -3.12205 -0.00001 0.00081 -0.00009 0.00075 -3.12130 D68 3.11813 -0.00000 0.00108 0.00115 0.00215 3.12028 D69 -0.00407 -0.00000 0.00216 0.00118 0.00332 -0.00075 D70 -0.96270 0.00001 0.01856 0.01037 0.02934 -0.93336 D71 -0.26683 0.00004 0.02065 0.01259 0.03312 -0.23371 D72 -2.76075 -0.00005 0.00205 0.00056 0.00255 -2.75821 D73 2.76217 -0.00003 0.00147 0.00038 0.00181 2.76398 D74 0.00151 0.00000 0.00042 0.00016 0.00091 0.00242 D75 -3.10559 0.00002 -0.00280 -0.00154 -0.00431 -3.10990 D76 3.12375 0.00000 -0.00068 0.00012 -0.00031 3.12344 D77 0.01665 0.00002 -0.00390 -0.00158 -0.00553 0.01112 D78 -0.29712 0.00009 0.01920 0.01168 0.03142 -0.26570 D79 0.47495 0.00007 0.01659 0.01092 0.02788 0.50283 D80 2.76319 -0.00004 -0.00122 -0.00048 -0.00189 2.76131 D81 -2.75958 0.00001 -0.00105 -0.00035 -0.00198 -2.76155 D82 -0.00259 0.00000 -0.00042 -0.00014 -0.00105 -0.00365 D83 -3.11406 0.00003 -0.00339 -0.00059 -0.00413 -3.11820 D84 3.10432 -0.00001 0.00264 0.00152 0.00397 3.10830 D85 -0.00715 0.00002 -0.00033 0.00107 0.00090 -0.00625 D86 0.44587 0.00014 0.01476 0.00986 0.02482 0.47069 D87 1.07829 0.00010 0.00777 0.00656 0.01558 1.09387 D88 -2.76695 0.00001 -0.00420 -0.00141 -0.00594 -2.77289 D89 2.75735 0.00002 -0.00439 -0.00143 -0.00603 2.75131 D90 1.08004 0.00011 0.01144 0.00688 0.01891 1.09895 D91 -1.29692 -0.00000 -0.01992 -0.01127 -0.03049 -1.32741 D92 -2.76212 -0.00001 -0.00180 -0.00110 -0.00312 -2.76524 D93 2.76206 0.00000 -0.00199 -0.00097 -0.00350 2.75855 Item Value Threshold Converged? Maximum Force 0.000690 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.168456 0.001800 NO RMS Displacement 0.036686 0.001200 NO Predicted change in Energy=-2.340934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032993 -0.325672 -0.076658 2 6 0 -0.057212 -0.075857 1.419192 3 6 0 1.239545 0.013611 2.126138 4 6 0 2.559387 -0.068936 1.566840 5 6 0 3.494461 0.090315 2.620962 6 6 0 2.768515 0.267196 3.836253 7 6 0 1.384980 0.226458 3.535153 8 1 0 0.564156 0.342307 4.223863 9 1 0 3.200014 0.432624 4.810871 10 1 0 4.568435 0.093779 2.518727 11 1 0 2.812442 -0.189634 0.525708 12 8 0 -1.111497 0.025622 2.022351 13 1 0 -1.047264 -0.267592 -0.466867 14 1 0 0.603724 0.398837 -0.589754 15 1 0 0.374721 -1.319843 -0.281731 16 6 0 3.419459 3.514440 2.639155 17 6 0 2.989345 3.340020 1.293475 18 6 0 1.567182 3.330281 1.285297 19 6 0 1.115948 3.498351 2.626374 20 6 0 2.261994 3.614926 3.460561 21 1 0 2.251402 3.731626 4.532998 22 1 0 0.085733 3.504655 2.945358 23 1 0 0.939890 3.197820 0.417705 24 1 0 3.627620 3.215499 0.432716 25 1 0 4.443254 3.546224 2.977564 26 26 0 2.274896 1.783349 2.479731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516761 0.000000 3 C 2.566471 1.479647 0.000000 4 C 3.080168 2.620771 1.435831 0.000000 5 C 4.460171 3.753165 2.309844 1.418061 0.000000 6 C 4.848795 3.734247 2.307932 2.303683 1.426610 7 C 3.919270 2.578489 1.432404 2.311005 2.303083 8 H 4.392865 2.902953 2.228148 3.348110 3.349549 9 H 5.908916 4.729859 3.350643 3.344503 2.235973 10 H 5.299538 4.757559 3.352918 2.229089 1.078835 11 H 2.911674 3.007686 2.253150 1.078221 2.221174 12 O 2.385879 1.218858 2.353363 3.700246 4.645145 13 H 1.088293 2.138734 3.468752 4.145281 5.503639 14 H 1.092515 2.167496 2.815801 2.948615 4.331310 15 H 1.093921 2.151095 2.885109 3.123260 4.488536 16 C 5.834512 5.144491 4.155841 3.837991 3.424995 17 C 4.944602 4.578813 3.849692 3.446822 3.546541 18 C 4.216808 3.776024 3.437245 3.552241 3.999473 19 C 4.821783 3.950766 3.522630 3.991449 4.155967 20 C 5.771238 4.813292 3.974362 4.152765 3.827111 21 H 6.552026 5.433452 4.543177 4.830861 4.296536 22 H 4.880377 3.894827 3.766934 4.559587 4.835533 23 H 3.688616 3.565691 3.625979 3.822955 4.586585 24 H 5.118539 5.038268 4.338509 3.635227 3.817450 25 H 6.660077 5.983492 4.844381 4.313754 3.601483 26 Fe 4.038495 3.165457 2.080613 2.084530 2.091327 6 7 8 9 10 6 C 0.000000 7 C 1.416506 0.000000 8 H 2.239438 1.077727 0.000000 9 H 1.078628 2.228073 2.701941 0.000000 10 H 2.237333 3.344415 4.359301 2.690969 0.000000 11 H 3.342205 3.356716 4.360516 4.347418 2.671322 12 O 4.289883 2.925971 2.784737 5.150789 5.701988 13 H 5.776072 4.709147 4.997159 6.810594 6.370277 14 H 4.928813 4.201778 4.814112 5.992380 5.047242 15 H 5.020632 4.240316 4.806142 6.081778 5.237188 16 C 3.521558 3.968973 4.552635 3.776519 3.610481 17 C 3.994589 4.158532 4.843037 4.568305 3.812198 18 C 4.163300 3.837808 4.309202 4.846878 4.582992 19 C 3.825591 3.406398 3.580092 4.302795 4.849986 20 C 3.406612 3.500919 3.765013 3.581936 4.313374 21 H 3.571433 3.746009 3.798664 3.443907 4.760238 22 H 4.297925 3.575260 3.444403 4.755656 5.648957 23 H 4.859929 4.329618 4.773047 5.661659 5.216868 24 H 4.584171 4.856843 5.657989 5.205332 3.870622 25 H 3.780757 4.548054 5.183218 3.821147 3.485051 26 Fe 2.093450 2.080812 2.836412 2.848599 2.848945 11 12 13 14 15 11 H 0.000000 12 O 4.205184 0.000000 13 H 3.986051 2.507250 0.000000 14 H 2.543420 3.147120 1.784654 0.000000 15 H 2.805675 3.054163 1.778636 1.761017 0.000000 16 C 4.307586 5.751684 6.625916 5.297283 6.416565 17 C 3.616521 5.322914 5.692792 4.229456 5.570625 18 C 3.810177 4.317330 4.780177 3.610738 5.049871 19 C 4.570790 4.169677 5.331974 4.495869 5.676397 20 C 4.836427 5.131471 6.438153 5.431219 6.474449 21 H 5.634662 5.598830 7.202331 6.329685 7.226402 22 H 5.190127 3.793280 5.211219 4.734072 5.811489 23 H 3.872074 4.104379 4.091495 2.993708 4.606290 24 H 3.502584 5.929713 5.898789 4.257109 5.626821 25 H 4.756867 6.645475 7.520311 6.113411 7.131239 26 Fe 2.828396 3.842716 4.891374 3.759179 4.567947 16 17 18 19 20 16 C 0.000000 17 C 1.423474 0.000000 18 C 2.301690 1.422220 0.000000 19 C 2.303603 2.304627 1.424902 0.000000 20 C 1.422860 2.302363 2.301208 1.422280 0.000000 21 H 2.235658 3.345508 3.343171 2.231342 1.078820 22 H 3.347774 3.344666 2.231793 1.078487 2.239131 23 H 3.344152 2.233262 1.078776 2.235964 3.343787 24 H 2.236308 1.078798 2.232818 3.346735 3.345492 25 H 1.078743 2.234396 3.343978 3.346130 2.235151 26 Fe 2.081374 2.083475 2.078589 2.075066 2.077707 21 22 23 24 25 21 H 0.000000 22 H 2.694854 0.000000 23 H 4.352085 2.685659 0.000000 24 H 4.355763 4.352235 2.687830 0.000000 25 H 2.694061 4.357838 4.352910 2.692747 0.000000 26 Fe 2.830590 2.823498 2.834594 2.840983 2.838545 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.071537 -0.997566 -1.050772 2 6 0 2.445273 -0.431546 0.209378 3 6 0 1.386137 0.590254 0.056040 4 6 0 0.826390 1.108310 -1.160476 5 6 0 -0.173358 2.053522 -0.817001 6 6 0 -0.239423 2.133574 0.605829 7 6 0 0.711983 1.232835 1.144334 8 1 0 0.908461 1.037729 2.185883 9 1 0 -0.917596 2.752044 1.172409 10 1 0 -0.788654 2.604081 -1.511393 11 1 0 1.081315 0.812011 -2.165355 12 8 0 2.818430 -0.790988 1.312632 13 1 0 3.755583 -1.800343 -0.782422 14 1 0 2.310018 -1.373547 -1.738025 15 1 0 3.625323 -0.213858 -1.575924 16 6 0 -2.667919 -0.241027 -0.324253 17 6 0 -1.870827 -1.037492 -1.194060 18 6 0 -1.008481 -1.834604 -0.391762 19 6 0 -1.271065 -1.531688 0.975585 20 6 0 -2.298684 -0.549174 1.014867 21 1 0 -2.705558 -0.098351 1.906531 22 1 0 -0.755294 -1.956203 1.822286 23 1 0 -0.269939 -2.531636 -0.755711 24 1 0 -1.899004 -1.024924 -2.272417 25 1 0 -3.408389 0.481969 -0.628666 26 26 0 -0.652042 0.179483 -0.021712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1261735 0.6174132 0.5354146 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1252.4643624192 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.04D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999979 0.005802 0.002884 -0.000017 Ang= 0.74 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) = -1803.60884572 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016469 -0.000006296 0.000272717 2 6 -0.000939741 0.000806382 0.000872113 3 6 0.000399377 -0.000282781 -0.000519810 4 6 0.001119594 0.002486094 0.000738885 5 6 -0.000749249 -0.000561104 0.001027884 6 6 -0.000506995 -0.000041740 -0.001319423 7 6 0.000095223 -0.000107718 -0.000373815 8 1 0.000087804 0.000034730 0.000049992 9 1 0.000063028 0.000093966 0.000087977 10 1 0.000010753 0.000193313 -0.000047513 11 1 -0.000803703 -0.000985902 -0.000199630 12 8 0.001683105 -0.000241303 -0.000836159 13 1 0.000048719 0.000031602 0.000119044 14 1 -0.000047941 -0.000024317 0.000078073 15 1 0.000024977 -0.000021399 0.000029233 16 6 0.000383815 0.000239662 -0.000532254 17 6 -0.000356680 0.000229692 -0.000428569 18 6 0.000089859 0.000389720 0.000362157 19 6 -0.000244016 0.000505524 -0.001437578 20 6 -0.000820024 0.000557647 0.000391695 21 1 0.000353435 -0.000231444 -0.000016011 22 1 0.000184302 -0.000006709 0.000687751 23 1 -0.000222616 0.000031221 0.000130369 24 1 0.000229791 -0.000067832 0.000181378 25 1 -0.000062803 -0.000166007 0.000139914 26 26 -0.000036486 -0.002855002 0.000541579 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855002 RMS 0.000663143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001889728 RMS 0.000248307 Search for a local minimum. Step number 23 out of a maximum of 156 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 14 15 16 17 18 19 20 21 22 23 DE= -2.58D-05 DEPred=-2.34D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 1.1689D+00 6.0063D-01 Trust test= 1.10D+00 RLast= 2.00D-01 DXMaxT set to 6.95D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 ITU= 0 1 0 Eigenvalues --- 0.00082 0.00138 0.00234 0.00296 0.01456 Eigenvalues --- 0.01781 0.01790 0.01844 0.02467 0.02987 Eigenvalues --- 0.03187 0.03213 0.03399 0.03592 0.03623 Eigenvalues --- 0.03769 0.03809 0.03920 0.04269 0.04870 Eigenvalues --- 0.04956 0.05156 0.05238 0.05746 0.06241 Eigenvalues --- 0.06520 0.07032 0.07256 0.08013 0.10694 Eigenvalues --- 0.11751 0.12627 0.14588 0.15845 0.15912 Eigenvalues --- 0.15962 0.16003 0.16070 0.16368 0.17027 Eigenvalues --- 0.17368 0.18299 0.19201 0.19696 0.24066 Eigenvalues --- 0.25016 0.25306 0.28577 0.30131 0.31805 Eigenvalues --- 0.31938 0.33798 0.34797 0.34826 0.34871 Eigenvalues --- 0.35122 0.36099 0.36151 0.36152 0.36152 Eigenvalues --- 0.36153 0.36154 0.36168 0.36172 0.36189 Eigenvalues --- 0.36321 0.36592 0.37385 0.40334 0.42355 Eigenvalues --- 0.56045 1.07519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.97990552D-05. 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=T Rises=F RFO-DIIS coefs: 0.43038 1.51228 -2.00000 1.05734 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02783188 RMS(Int)= 0.00038232 Iteration 2 RMS(Cart)= 0.00036503 RMS(Int)= 0.00022408 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00022408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86626 -0.00049 -0.00046 0.00046 0.00001 2.86627 R2 2.05658 -0.00009 -0.00008 0.00006 -0.00002 2.05656 R3 2.06455 -0.00008 -0.00011 0.00003 -0.00008 2.06447 R4 2.06721 0.00002 0.00004 -0.00009 -0.00005 2.06716 R5 2.79613 -0.00098 -0.00091 0.00068 -0.00023 2.79590 R6 2.30331 -0.00189 -0.00078 0.00108 0.00029 2.30360 R7 2.71333 -0.00056 -0.00051 0.00008 -0.00058 2.71274 R8 2.70685 -0.00068 -0.00055 0.00018 -0.00026 2.70660 R9 3.93179 -0.00068 -0.00310 0.00568 0.00259 3.93438 R10 2.67975 -0.00032 -0.00034 0.00028 -0.00017 2.67958 R11 2.03754 0.00011 0.00011 -0.00015 -0.00004 2.03750 R12 3.93919 -0.00067 -0.00412 0.00716 0.00316 3.94235 R13 2.69590 -0.00091 -0.00103 0.00113 0.00003 2.69594 R14 2.03870 0.00002 0.00002 -0.00004 -0.00001 2.03869 R15 2.67681 -0.00074 -0.00053 0.00088 0.00041 2.67722 R16 2.03831 0.00012 0.00018 -0.00024 -0.00007 2.03824 R17 2.03661 -0.00003 -0.00005 0.00009 0.00004 2.03665 R18 2.68998 -0.00003 -0.00013 0.00050 0.00052 2.69050 R19 2.68881 0.00032 0.00079 0.00034 0.00177 2.69058 R20 2.03853 -0.00002 -0.00001 -0.00002 -0.00003 2.03850 R21 3.93323 0.00004 0.00119 -0.00274 -0.00197 3.93126 R22 2.68761 0.00005 -0.00004 -0.00029 -0.00048 2.68713 R23 2.03863 -0.00000 -0.00002 0.00005 0.00003 2.03866 R24 3.93720 0.00021 0.00214 -0.00181 0.00039 3.93759 R25 2.69267 -0.00033 -0.00056 0.00030 -0.00039 2.69229 R26 2.03859 0.00002 0.00002 -0.00000 0.00001 2.03860 R27 3.92796 0.00037 0.00317 -0.00299 0.00042 3.92838 R28 2.68772 0.00001 -0.00021 0.00055 0.00044 2.68816 R29 2.03805 0.00003 0.00008 -0.00013 -0.00005 2.03800 R30 3.92131 0.00049 0.00336 -0.00542 -0.00214 3.91916 R31 2.03867 -0.00004 -0.00007 0.00009 0.00002 2.03869 R32 3.92630 0.00023 0.00185 -0.00390 -0.00227 3.92403 A1 1.90703 -0.00013 -0.00027 -0.00040 -0.00067 1.90637 A2 1.94255 -0.00004 0.00012 0.00014 0.00026 1.94281 A3 1.91826 -0.00001 -0.00017 0.00024 0.00007 1.91834 A4 1.91705 0.00007 0.00007 -0.00001 0.00006 1.91711 A5 1.90566 0.00008 0.00012 -0.00025 -0.00012 1.90554 A6 1.87280 0.00004 0.00013 0.00028 0.00041 1.87320 A7 2.05687 0.00005 0.00014 0.00045 0.00058 2.05745 A8 2.11245 0.00009 -0.00000 -0.00044 -0.00045 2.11201 A9 2.11367 -0.00014 -0.00015 0.00001 -0.00014 2.11353 A10 2.23447 0.00017 0.00107 -0.00383 -0.00239 2.23208 A11 2.17480 -0.00017 -0.00122 0.00448 0.00327 2.17807 A12 2.17577 -0.00002 -0.00367 0.00535 0.00163 2.17739 A13 1.87379 -0.00001 0.00005 -0.00055 -0.00084 1.87295 A14 1.21953 -0.00010 0.00049 -0.00125 -0.00086 1.21867 A15 1.88612 -0.00002 0.00009 0.00063 0.00112 1.88723 A16 2.21218 -0.00032 -0.00357 0.00425 0.00031 2.21249 A17 2.18413 0.00035 0.00377 -0.00542 -0.00159 2.18254 A18 1.22883 -0.00008 0.00145 -0.00199 -0.00037 1.22847 A19 2.15840 0.00033 0.00698 -0.00943 -0.00248 2.15592 A20 1.88770 -0.00017 -0.00033 -0.00009 -0.00059 1.88711 A21 2.19734 0.00006 0.00008 0.00059 0.00076 2.19811 A22 2.19802 0.00010 0.00018 -0.00041 -0.00013 2.19788 A23 1.88848 0.00026 0.00054 -0.00077 -0.00025 1.88823 A24 2.19590 -0.00015 -0.00044 0.00087 0.00045 2.19634 A25 2.19841 -0.00011 -0.00013 -0.00006 -0.00018 2.19823 A26 1.88866 -0.00007 -0.00035 0.00076 0.00057 1.88923 A27 2.17396 0.00013 0.00062 -0.00028 0.00027 2.17423 A28 2.22052 -0.00007 -0.00029 -0.00045 -0.00082 2.21970 A29 1.88451 -0.00004 0.00012 0.00005 0.00039 1.88490 A30 2.19807 0.00007 0.00043 -0.00047 0.00001 2.19808 A31 2.20044 -0.00004 -0.00058 0.00048 -0.00037 2.20008 A32 2.17783 -0.00019 -0.00197 0.00344 0.00138 2.17920 A33 1.88433 -0.00008 -0.00013 0.00003 -0.00015 1.88418 A34 2.20142 -0.00013 -0.00092 0.00151 0.00067 2.20209 A35 2.19722 0.00021 0.00104 -0.00147 -0.00046 2.19676 A36 2.17844 -0.00010 -0.00112 0.00388 0.00285 2.18128 A37 1.88646 0.00016 0.00009 0.00012 0.00019 1.88665 A38 2.19805 -0.00006 0.00071 -0.00128 -0.00052 2.19753 A39 2.19847 -0.00010 -0.00079 0.00114 0.00033 2.19880 A40 2.17578 -0.00003 0.00027 0.00023 0.00065 2.17642 A41 1.88232 0.00003 0.00044 0.00003 0.00093 1.88325 A42 2.19144 0.00014 0.00241 -0.00407 -0.00155 2.18990 A43 2.20901 -0.00017 -0.00292 0.00418 0.00068 2.20969 A44 2.16427 -0.00002 -0.00186 0.00349 0.00164 2.16591 A45 1.88715 -0.00008 -0.00052 -0.00024 -0.00135 1.88580 A46 2.20124 -0.00001 -0.00106 0.00254 0.00157 2.20281 A47 2.19444 0.00009 0.00153 -0.00225 -0.00020 2.19424 A48 2.17087 -0.00014 -0.00226 0.00265 0.00043 2.17130 A49 2.35943 -0.00016 0.01207 -0.03069 -0.01836 2.34107 A50 1.94544 0.00003 0.00415 -0.01145 -0.00711 1.93833 A51 2.02314 0.00011 -0.00680 0.01512 0.00829 2.03143 A52 2.54447 0.00012 -0.01372 0.03202 0.01785 2.56232 A53 2.34275 -0.00013 0.01199 -0.02755 -0.01510 2.32765 A54 1.94740 0.00001 0.00529 -0.00820 -0.00230 1.94510 A55 2.04443 0.00022 -0.00454 0.01658 0.01249 2.05691 A56 2.57098 0.00015 -0.01141 0.03093 0.01960 2.59058 A57 3.00664 -0.00010 0.01338 -0.03410 -0.02049 2.98615 A58 1.17263 -0.00010 -0.00084 0.00104 0.00020 1.17283 A59 1.17486 -0.00005 -0.00088 0.00149 0.00059 1.17545 A60 1.17478 -0.00011 -0.00103 0.00128 0.00017 1.17495 A61 1.17263 -0.00002 -0.00046 0.00120 0.00107 1.17370 A62 1.17353 -0.00017 -0.00083 0.00139 0.00078 1.17430 A63 3.19800 0.00007 -0.00767 0.01661 0.00888 3.20688 A64 3.24358 0.00023 -0.01408 0.03588 0.02147 3.26505 D1 -3.04455 -0.00002 0.00002 -0.00106 -0.00104 -3.04559 D2 0.11790 0.00005 0.00085 -0.00154 -0.00069 0.11720 D3 -0.92440 -0.00006 0.00000 -0.00125 -0.00125 -0.92565 D4 2.23805 0.00001 0.00083 -0.00172 -0.00090 2.23715 D5 1.14788 -0.00003 0.00013 -0.00066 -0.00053 1.14735 D6 -1.97286 0.00004 0.00096 -0.00114 -0.00018 -1.97303 D7 0.03446 0.00003 0.00422 -0.00780 -0.00372 0.03073 D8 -3.12588 -0.00009 -0.00141 0.00019 -0.00124 -3.12712 D9 1.61765 0.00017 0.00117 -0.00466 -0.00333 1.61432 D10 -3.12801 -0.00003 0.00339 -0.00733 -0.00408 -3.13208 D11 -0.00515 -0.00016 -0.00223 0.00066 -0.00159 -0.00675 D12 -1.54481 0.00010 0.00035 -0.00419 -0.00368 -1.54850 D13 3.12628 -0.00008 -0.00331 0.00472 0.00136 3.12764 D14 0.02513 -0.00043 -0.01390 0.01933 0.00541 0.03055 D15 0.00084 0.00003 0.00156 -0.00222 -0.00082 0.00003 D16 -3.10030 -0.00032 -0.00903 0.01239 0.00324 -3.09706 D17 -3.13101 0.00015 0.00417 -0.00596 -0.00176 -3.13278 D18 0.00091 0.00005 0.00233 -0.00284 -0.00051 0.00039 D19 -0.00489 0.00005 -0.00045 0.00059 0.00026 -0.00463 D20 3.12703 -0.00005 -0.00230 0.00371 0.00152 3.12855 D21 -1.05607 0.00008 0.00005 -0.00036 -0.00041 -1.05648 D22 2.07585 -0.00002 -0.00179 0.00277 0.00084 2.07669 D23 -0.96566 0.00004 -0.00879 0.03575 0.02697 -0.93869 D24 -0.27805 0.00010 -0.01248 0.04223 0.02976 -0.24829 D25 0.48545 -0.00008 -0.01268 0.04077 0.02807 0.51352 D26 1.13096 -0.00014 -0.01051 0.03345 0.02341 1.15437 D27 -3.03940 0.00029 -0.00775 0.03124 0.02356 -3.01584 D28 -2.35179 0.00036 -0.01143 0.03772 0.02635 -2.32544 D29 -1.58829 0.00018 -0.01163 0.03626 0.02466 -1.56363 D30 -0.94278 0.00012 -0.00946 0.02894 0.02000 -0.92278 D31 0.00349 -0.00009 -0.00207 0.00300 0.00106 0.00455 D32 -3.12161 0.00001 0.00130 -0.00302 -0.00163 -3.12324 D33 3.10545 0.00023 0.00821 -0.01103 -0.00286 3.10259 D34 -0.01965 0.00033 0.01158 -0.01705 -0.00554 -0.02519 D35 1.04643 -0.00011 -0.00117 0.00155 0.00035 1.04678 D36 -2.07867 -0.00001 0.00219 -0.00447 -0.00233 -2.08100 D37 1.14466 0.00021 -0.01066 0.03083 0.01971 1.16437 D38 1.84419 0.00024 -0.01223 0.03807 0.02568 1.86987 D39 2.60614 0.00021 -0.01134 0.03638 0.02499 2.63113 D40 -3.02059 0.00008 -0.00832 0.03301 0.02547 -2.99512 D41 0.46081 0.00021 -0.04020 0.05603 0.01636 0.47716 D42 -0.94628 -0.00016 -0.01594 0.03820 0.02174 -0.92454 D43 -0.24675 -0.00013 -0.01751 0.04544 0.02772 -0.21904 D44 0.51520 -0.00016 -0.01662 0.04375 0.02702 0.54222 D45 1.17165 -0.00029 -0.01360 0.04038 0.02750 1.19915 D46 -1.63014 -0.00016 -0.04548 0.06340 0.01839 -1.61175 D47 -0.00655 0.00012 0.00179 -0.00264 -0.00089 -0.00744 D48 -3.11920 0.00009 0.00260 -0.00402 -0.00146 -3.12066 D49 3.11854 0.00001 -0.00158 0.00339 0.00180 3.12034 D50 0.00589 -0.00001 -0.00077 0.00202 0.00123 0.00713 D51 0.00707 -0.00010 -0.00082 0.00125 0.00039 0.00746 D52 -3.12452 0.00000 0.00108 -0.00198 -0.00092 -3.12543 D53 3.11966 -0.00007 -0.00163 0.00265 0.00097 3.12063 D54 -0.01193 0.00003 0.00026 -0.00058 -0.00033 -0.01226 D55 -0.00198 0.00001 0.00018 -0.00017 0.00015 -0.00183 D56 -3.12246 0.00004 0.00092 -0.00348 -0.00242 -3.12488 D57 3.12151 -0.00007 -0.00140 0.00318 0.00179 3.12330 D58 0.00103 -0.00004 -0.00065 -0.00012 -0.00078 0.00025 D59 0.00348 -0.00001 -0.00047 0.00067 -0.00008 0.00340 D60 3.11790 -0.00010 -0.00221 0.00286 0.00057 3.11847 D61 -3.11998 0.00007 0.00109 -0.00268 -0.00173 -3.12171 D62 -0.00556 -0.00002 -0.00064 -0.00049 -0.00107 -0.00663 D63 -0.90429 0.00006 -0.00989 0.02934 0.01981 -0.88448 D64 -2.76003 -0.00018 -0.00084 0.00092 -0.00000 -2.76003 D65 2.76087 -0.00002 -0.00030 0.00040 0.00007 2.76094 D66 -0.00027 -0.00001 0.00018 -0.00039 -0.00017 -0.00044 D67 -3.12130 0.00001 -0.00050 0.00067 0.00015 -3.12115 D68 3.12028 -0.00004 -0.00059 0.00295 0.00241 3.12269 D69 -0.00075 -0.00002 -0.00128 0.00400 0.00273 0.00198 D70 -0.93336 -0.00004 -0.01427 0.03021 0.01585 -0.91751 D71 -0.23371 0.00003 -0.01471 0.03730 0.02258 -0.21114 D72 -2.75821 -0.00012 -0.00132 0.00218 0.00087 -2.75733 D73 2.76398 -0.00007 -0.00098 0.00148 0.00050 2.76447 D74 0.00242 0.00000 -0.00047 0.00080 0.00012 0.00254 D75 -3.10990 0.00007 0.00209 -0.00412 -0.00205 -3.11194 D76 3.12344 -0.00002 0.00024 -0.00029 -0.00021 3.12323 D77 0.01112 0.00005 0.00279 -0.00521 -0.00238 0.00874 D78 -0.26570 0.00018 -0.01462 0.03579 0.02101 -0.24469 D79 0.50283 0.00017 -0.01288 0.03127 0.01803 0.52085 D80 2.76131 -0.00004 0.00094 -0.00159 -0.00053 2.76077 D81 -2.76155 0.00008 0.00115 -0.00122 0.00026 -2.76130 D82 -0.00365 0.00000 0.00058 -0.00091 -0.00002 -0.00367 D83 -3.11820 0.00010 0.00237 -0.00318 -0.00071 -3.11890 D84 3.10830 -0.00006 -0.00187 0.00389 0.00213 3.11042 D85 -0.00625 0.00004 -0.00009 0.00162 0.00144 -0.00481 D86 0.47069 0.00036 -0.01110 0.03084 0.01968 0.49037 D87 1.09387 0.00032 -0.00827 0.01700 0.00778 1.10165 D88 -2.77289 0.00012 0.00299 -0.00504 -0.00179 -2.77468 D89 2.75131 0.00013 0.00304 -0.00519 -0.00198 2.74934 D90 1.09895 0.00029 -0.00835 0.02497 0.01627 1.11522 D91 -1.32741 0.00012 0.02446 -0.00798 0.01600 -1.31141 D92 -2.76524 0.00005 0.00139 -0.00299 -0.00146 -2.76670 D93 2.75855 0.00006 0.00172 -0.00296 -0.00092 2.75763 Item Value Threshold Converged? Maximum Force 0.001890 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.123966 0.001800 NO RMS Displacement 0.027868 0.001200 NO Predicted change in Energy=-1.887368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008577 -0.329026 -0.094459 2 6 0 -0.051352 -0.076143 1.400464 3 6 0 1.236011 0.015137 2.123902 4 6 0 2.561375 -0.072784 1.579474 5 6 0 3.486439 0.088368 2.641984 6 6 0 2.748366 0.270541 3.849182 7 6 0 1.367799 0.232220 3.533477 8 1 0 0.540539 0.351361 4.213908 9 1 0 3.169699 0.437283 4.827976 10 1 0 4.561447 0.087402 2.551272 11 1 0 2.825848 -0.194824 0.541362 12 8 0 -1.113443 0.025958 1.989983 13 1 0 -1.018325 -0.272840 -0.496471 14 1 0 0.633255 0.395162 -0.601507 15 1 0 0.402278 -1.323294 -0.292521 16 6 0 3.428986 3.509340 2.606924 17 6 0 2.958219 3.336347 1.274441 18 6 0 1.536668 3.333477 1.308667 19 6 0 1.126237 3.504076 2.662258 20 6 0 2.296483 3.615691 3.463266 21 1 0 2.317002 3.733398 4.535459 22 1 0 0.105393 3.516971 3.009806 23 1 0 0.883600 3.203473 0.459918 24 1 0 3.569523 3.210534 0.394487 25 1 0 4.462512 3.537898 2.914589 26 26 0 2.272159 1.784679 2.484139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516764 0.000000 3 C 2.566822 1.479527 0.000000 4 C 3.077721 2.618855 1.435522 0.000000 5 C 4.458416 3.752920 2.310454 1.417971 0.000000 6 C 4.848971 3.735617 2.308471 2.303131 1.426628 7 C 3.920628 2.580469 1.432269 2.309931 2.303061 8 H 4.396189 2.906641 2.228195 3.347226 3.349394 9 H 5.909233 4.731450 3.351025 3.344098 2.236208 10 H 5.297020 4.756997 3.353564 2.229425 1.078828 11 H 2.907963 3.005067 2.253020 1.078201 2.220178 12 O 2.385715 1.219013 2.353292 3.698994 4.646280 13 H 1.088284 2.138244 3.468619 4.142925 5.502115 14 H 1.092471 2.167649 2.817017 2.948440 4.330706 15 H 1.093892 2.151130 2.885413 3.119269 4.485104 16 C 5.817849 5.140427 4.153541 3.826227 3.421634 17 C 4.910267 4.551757 3.836407 3.445679 3.563504 18 C 4.215503 3.762412 3.430215 3.567348 4.013736 19 C 4.855920 3.974520 3.531936 4.003245 4.151871 20 C 5.790639 4.837057 3.985283 4.150143 3.812153 21 H 6.583900 5.472650 4.561755 4.825410 4.270723 22 H 4.943798 3.940180 3.784965 4.578650 4.829295 23 H 3.685358 3.537604 3.613657 3.847362 4.608694 24 H 5.056713 4.992491 4.318184 3.633281 3.847865 25 H 6.633107 5.977360 4.842038 4.293469 3.595315 26 Fe 4.039638 3.167920 2.081982 2.086200 2.092095 6 7 8 9 10 6 C 0.000000 7 C 1.416723 0.000000 8 H 2.239209 1.077748 0.000000 9 H 1.078592 2.228143 2.701285 0.000000 10 H 2.237269 3.344411 4.359097 2.691237 0.000000 11 H 3.341294 3.355746 4.359880 4.346591 2.670523 12 O 4.293018 2.929415 2.790589 5.154483 5.702911 13 H 5.776498 4.710536 5.000736 6.811282 6.368074 14 H 4.929286 4.202879 4.816507 5.992880 5.046328 15 H 5.019775 4.241475 4.809520 6.080932 5.232199 16 C 3.535006 3.980768 4.571472 3.799715 3.604889 17 C 4.009052 4.155513 4.836920 4.590959 3.841390 18 C 4.159808 3.820483 4.280854 4.841514 4.607641 19 C 3.807340 3.394469 3.562341 4.274493 4.846302 20 C 3.397522 3.509311 3.781885 3.567522 4.290759 21 H 3.556462 3.763403 3.833717 3.417167 4.718878 22 H 4.269562 3.557737 3.414718 4.709584 5.641685 23 H 4.854539 4.302274 4.727016 5.653139 5.254542 24 H 4.610073 4.855018 5.651335 5.244673 3.922956 25 H 3.806229 4.570315 5.217674 3.866035 3.470981 26 Fe 2.093496 2.080651 2.836373 2.848617 2.850630 11 12 13 14 15 11 H 0.000000 12 O 4.203006 0.000000 13 H 3.982569 2.506149 0.000000 14 H 2.541987 3.146916 1.784650 0.000000 15 H 2.800446 3.054131 1.778529 1.761225 0.000000 16 C 4.283825 5.757449 6.611696 5.273353 6.397038 17 C 3.608891 5.296140 5.654667 4.192280 5.540799 18 C 3.834012 4.292663 4.774100 3.619201 5.053331 19 C 4.590070 4.191112 5.370457 4.534373 5.705991 20 C 4.830919 5.165688 6.464375 5.446147 6.487489 21 H 5.625181 5.656191 7.245320 6.353522 7.248840 22 H 5.222214 3.835723 5.283880 4.802699 5.866998 23 H 3.915020 4.052885 4.076365 3.012625 4.614050 24 H 3.488708 5.883646 5.828898 4.188078 5.573061 25 H 4.716364 6.654313 7.496441 6.074778 7.099453 26 Fe 2.828319 3.847023 4.893333 3.760050 4.567908 16 17 18 19 20 16 C 0.000000 17 C 1.423749 0.000000 18 C 2.301579 1.421966 0.000000 19 C 2.303420 2.304415 1.424698 0.000000 20 C 1.423796 2.303668 2.302012 1.422515 0.000000 21 H 2.237400 3.347096 3.343807 2.231455 1.078829 22 H 3.347931 3.344060 2.230716 1.078462 2.239698 23 H 3.343976 2.232744 1.078783 2.235964 3.344587 24 H 2.236943 1.078814 2.232339 3.346430 3.346967 25 H 1.078725 2.234638 3.343850 3.345974 2.235795 26 Fe 2.080332 2.083680 2.078812 2.073932 2.076509 21 22 23 24 25 21 H 0.000000 22 H 2.695491 0.000000 23 H 4.352642 2.684366 0.000000 24 H 4.357734 4.351321 2.686728 0.000000 25 H 2.696044 4.358209 4.352684 2.693605 0.000000 26 Fe 2.829740 2.823480 2.835233 2.843037 2.838434 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.071610 -0.996932 -1.051152 2 6 0 2.446011 -0.431741 0.209704 3 6 0 1.386080 0.589370 0.058447 4 6 0 0.829592 1.108817 -1.158606 5 6 0 -0.171188 2.053876 -0.818101 6 6 0 -0.240440 2.133774 0.604604 7 6 0 0.709349 1.232061 1.144898 8 1 0 0.903423 1.037644 2.187049 9 1 0 -0.918925 2.752821 1.170112 10 1 0 -0.783518 2.606185 -1.513713 11 1 0 1.084342 0.811482 -2.163201 12 8 0 2.820978 -0.791408 1.312443 13 1 0 3.757048 -1.798525 -0.782853 14 1 0 2.310077 -1.374395 -1.737506 15 1 0 3.624000 -0.212628 -1.576827 16 6 0 -2.658329 -0.253128 -0.371504 17 6 0 -1.835970 -1.074353 -1.193925 18 6 0 -0.996573 -1.845314 -0.343619 19 6 0 -1.298113 -1.501645 1.005725 20 6 0 -2.327313 -0.519831 0.987353 21 1 0 -2.759417 -0.043995 1.853805 22 1 0 -0.806624 -1.901862 1.878275 23 1 0 -0.247420 -2.551661 -0.665516 24 1 0 -1.834379 -1.096450 -2.272511 25 1 0 -3.391400 0.458062 -0.718584 26 26 0 -0.653590 0.179803 -0.023117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1260647 0.6171298 0.5351762 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1252.3338437437 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.04D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004052 0.002317 -0.000096 Ang= 0.54 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) = -1803.60889261 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000163 -0.000017754 0.000321730 2 6 -0.001311471 0.000878462 0.001214372 3 6 0.000865002 -0.000281526 -0.000734466 4 6 0.001581268 0.002850769 0.000426955 5 6 -0.000845775 -0.000581294 0.001202814 6 6 -0.000622499 0.000003737 -0.001417197 7 6 -0.000092289 -0.000111607 -0.000128995 8 1 0.000070504 0.000048289 0.000028824 9 1 0.000069034 0.000089521 0.000100458 10 1 -0.000005269 0.000230892 -0.000105719 11 1 -0.000882505 -0.001127758 -0.000245084 12 8 0.001854617 -0.000231661 -0.000884065 13 1 0.000051631 0.000038911 0.000100624 14 1 -0.000023026 -0.000019605 0.000069245 15 1 0.000049958 -0.000017184 0.000012944 16 6 0.000176639 0.000347728 -0.000190524 17 6 -0.000210277 0.000302664 -0.000205074 18 6 0.000148922 0.000392987 0.000392522 19 6 -0.000534563 0.000664308 -0.001384176 20 6 -0.000482461 0.000530239 -0.000357852 21 1 0.000463254 -0.000220253 -0.000068929 22 1 0.000214559 -0.000055303 0.000781843 23 1 -0.000290099 0.000002355 0.000193301 24 1 0.000291840 -0.000131596 0.000242657 25 1 -0.000038620 -0.000208249 0.000138418 26 26 -0.000498213 -0.003377073 0.000495377 ------------------------------------------------------------------- Cartesian Forces: Max 0.003377073 RMS 0.000758200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062890 RMS 0.000271653 Search for a local minimum. Step number 24 out of a maximum of 156 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 15 16 17 18 19 20 21 22 23 24 DE= -4.69D-05 DEPred=-1.89D-05 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.1689D+00 3.8628D-01 Trust test= 2.48D+00 RLast= 1.29D-01 DXMaxT set to 6.95D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 ITU= 1 0 1 0 Eigenvalues --- 0.00015 0.00163 0.00235 0.00297 0.01497 Eigenvalues --- 0.01778 0.01785 0.01798 0.02038 0.02984 Eigenvalues --- 0.03186 0.03231 0.03285 0.03584 0.03621 Eigenvalues --- 0.03772 0.03816 0.03900 0.04225 0.04757 Eigenvalues --- 0.04953 0.05009 0.05225 0.05731 0.05832 Eigenvalues --- 0.06473 0.07034 0.07231 0.07857 0.11072 Eigenvalues --- 0.11759 0.12674 0.13596 0.15019 0.15923 Eigenvalues --- 0.15952 0.15998 0.16007 0.16101 0.16424 Eigenvalues --- 0.17507 0.18434 0.19425 0.23259 0.24018 Eigenvalues --- 0.25018 0.25954 0.28593 0.31460 0.31870 Eigenvalues --- 0.33213 0.33379 0.34799 0.34827 0.34883 Eigenvalues --- 0.35207 0.36082 0.36150 0.36152 0.36152 Eigenvalues --- 0.36153 0.36154 0.36161 0.36171 0.36179 Eigenvalues --- 0.36244 0.37261 0.38239 0.41831 0.44290 Eigenvalues --- 0.53439 0.93573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.98444904D-04. 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 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 0.00000 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.22017231 RMS(Int)= 0.02505496 Iteration 2 RMS(Cart)= 0.04391787 RMS(Int)= 0.00517210 Iteration 3 RMS(Cart)= 0.00148865 RMS(Int)= 0.00511790 Iteration 4 RMS(Cart)= 0.00001737 RMS(Int)= 0.00511789 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00511789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86627 -0.00049 0.00146 -0.00144 0.00002 2.86629 R2 2.05656 -0.00008 0.00021 -0.00035 -0.00015 2.05641 R3 2.06447 -0.00006 0.00009 -0.00070 -0.00061 2.06386 R4 2.06716 0.00003 -0.00029 -0.00018 -0.00047 2.06669 R5 2.79590 -0.00099 0.00202 -0.00419 -0.00217 2.79373 R6 2.30360 -0.00206 0.00337 -0.00106 0.00230 2.30590 R7 2.71274 -0.00044 0.00035 -0.00402 0.00630 2.71904 R8 2.70660 -0.00058 0.00069 -0.00283 -0.00575 2.70084 R9 3.93438 -0.00087 0.01776 0.00323 0.01725 3.95163 R10 2.67958 -0.00030 0.00054 -0.00194 0.00001 2.67959 R11 2.03750 0.00015 -0.00044 0.00023 -0.00021 2.03729 R12 3.94235 -0.00080 0.02244 0.00044 0.01728 3.95963 R13 2.69594 -0.00087 0.00359 -0.00287 0.00520 2.70114 R14 2.03869 0.00000 -0.00013 -0.00002 -0.00015 2.03854 R15 2.67722 -0.00084 0.00283 0.00009 0.00431 2.68153 R16 2.03824 0.00013 -0.00075 0.00021 -0.00054 2.03770 R17 2.03665 -0.00003 0.00030 0.00009 0.00039 2.03704 R18 2.69050 -0.00014 0.00172 0.00195 0.00724 2.69773 R19 2.69058 -0.00003 0.00179 0.01085 0.00556 2.69615 R20 2.03850 -0.00000 -0.00004 -0.00017 -0.00020 2.03829 R21 3.93126 0.00009 -0.00896 -0.00662 -0.01318 3.91808 R22 2.68713 0.00018 -0.00098 -0.00221 0.00253 2.68966 R23 2.03866 -0.00002 0.00013 0.00006 0.00019 2.03885 R24 3.93759 0.00012 -0.00555 0.00684 -0.00210 3.93548 R25 2.69229 -0.00035 0.00087 -0.00409 0.00124 2.69353 R26 2.03860 0.00002 -0.00001 0.00015 0.00014 2.03875 R27 3.92838 0.00031 -0.00884 0.01099 -0.00278 3.92561 R28 2.68816 0.00002 0.00186 0.00189 0.00927 2.69743 R29 2.03800 0.00005 -0.00035 -0.00002 -0.00036 2.03763 R30 3.91916 0.00057 -0.01686 0.00054 -0.01930 3.89986 R31 2.03869 -0.00008 0.00021 -0.00021 0.00000 2.03870 R32 3.92403 0.00016 -0.01272 -0.00389 -0.01609 3.90794 A1 1.90637 -0.00010 -0.00137 -0.00437 -0.00573 1.90063 A2 1.94281 -0.00006 0.00055 0.00115 0.00170 1.94451 A3 1.91834 0.00001 0.00081 0.00041 0.00121 1.91955 A4 1.91711 0.00006 -0.00005 0.00037 0.00032 1.91744 A5 1.90554 0.00008 -0.00076 0.00002 -0.00074 1.90480 A6 1.87320 0.00002 0.00083 0.00253 0.00335 1.87656 A7 2.05745 -0.00005 0.00141 0.00327 0.00467 2.06212 A8 2.11201 0.00016 -0.00142 -0.00218 -0.00360 2.10840 A9 2.11353 -0.00011 0.00005 -0.00116 -0.00111 2.11242 A10 2.23208 0.00029 -0.01155 -0.00871 -0.03075 2.20133 A11 2.17807 -0.00036 0.01403 0.01254 0.02835 2.20642 A12 2.17739 -0.00002 0.01650 -0.00125 0.01903 2.19642 A13 1.87295 0.00007 -0.00209 -0.00387 0.00248 1.87543 A14 1.21867 -0.00004 -0.00395 -0.00215 -0.00581 1.21285 A15 1.88723 -0.00014 0.00247 0.00543 -0.00079 1.88644 A16 2.21249 -0.00028 0.01266 -0.00935 0.00939 2.22189 A17 2.18254 0.00043 -0.01654 0.00430 -0.01067 2.17187 A18 1.22847 -0.00013 -0.00626 0.00251 -0.00962 1.21884 A19 2.15592 0.00038 -0.02964 0.00584 -0.02043 2.13549 A20 1.88711 -0.00011 -0.00056 -0.00368 -0.00164 1.88547 A21 2.19811 -0.00002 0.00199 0.00391 0.00444 2.20255 A22 2.19788 0.00013 -0.00110 -0.00019 -0.00273 2.19515 A23 1.88823 0.00032 -0.00228 0.00044 0.00076 1.88900 A24 2.19634 -0.00018 0.00272 0.00095 0.00233 2.19867 A25 2.19823 -0.00014 -0.00032 -0.00135 -0.00298 2.19525 A26 1.88923 -0.00013 0.00244 0.00169 -0.00090 1.88833 A27 2.17423 0.00014 -0.00083 0.00337 0.00501 2.17923 A28 2.21970 -0.00001 -0.00151 -0.00504 -0.00408 2.21562 A29 1.88490 -0.00006 0.00040 0.00208 0.00178 1.88668 A30 2.19808 0.00008 -0.00147 0.00170 -0.00138 2.19669 A31 2.20008 -0.00002 0.00124 -0.00371 -0.00027 2.19981 A32 2.17920 -0.00020 0.01043 0.00100 0.01361 2.19281 A33 1.88418 -0.00007 0.00010 -0.00118 -0.00030 1.88388 A34 2.20209 -0.00016 0.00482 0.00045 0.00380 2.20589 A35 2.19676 0.00024 -0.00471 0.00092 -0.00334 2.19341 A36 2.18128 -0.00016 0.01203 0.01061 0.02275 2.20404 A37 1.88665 0.00013 0.00025 0.00147 0.00004 1.88669 A38 2.19753 0.00002 -0.00391 -0.00050 -0.00402 2.19351 A39 2.19880 -0.00015 0.00361 -0.00097 0.00390 2.20269 A40 2.17642 -0.00007 0.00110 0.00348 0.00423 2.18066 A41 1.88325 -0.00010 0.00067 0.00551 0.00318 1.88643 A42 2.18990 0.00020 -0.01266 -0.00029 -0.01323 2.17667 A43 2.20969 -0.00010 0.01242 -0.00504 0.01039 2.22008 A44 2.16591 -0.00002 0.01077 0.00548 0.01681 2.18272 A45 1.88580 0.00011 -0.00142 -0.00788 -0.00473 1.88107 A46 2.20281 -0.00016 0.00804 0.00469 0.01409 2.21690 A47 2.19424 0.00004 -0.00642 0.00316 -0.00926 2.18498 A48 2.17130 -0.00017 0.00821 -0.00302 0.00629 2.17759 A49 2.34107 -0.00002 -0.08936 -0.07946 -0.16363 2.17744 A50 1.93833 0.00010 -0.03286 -0.02835 -0.04395 1.89438 A51 2.03143 0.00012 0.04475 0.03876 0.10232 2.13375 A52 2.56232 0.00013 0.09369 0.07821 0.18606 2.74839 A53 2.32765 -0.00012 -0.08098 -0.06651 -0.14189 2.18576 A54 1.94510 0.00008 -0.02310 -0.00781 -0.02183 1.92327 A55 2.05691 0.00031 0.05026 0.05898 0.11223 2.16914 A56 2.59058 0.00023 0.09222 0.08890 0.17988 2.77046 A57 2.98615 -0.00018 -0.10114 -0.09111 -0.19042 2.79573 A58 1.17283 -0.00009 0.00324 -0.00137 0.00498 1.17781 A59 1.17545 -0.00006 0.00459 0.00038 0.00692 1.18238 A60 1.17495 -0.00010 0.00388 -0.00211 0.00458 1.17953 A61 1.17370 -0.00012 0.00414 0.00366 0.00712 1.18081 A62 1.17430 -0.00021 0.00464 0.00092 0.00736 1.18166 A63 3.20688 0.00006 0.04933 0.03914 0.10924 3.31612 A64 3.26505 0.00010 0.10445 0.09428 0.19833 3.46338 D1 -3.04559 -0.00001 -0.00303 -0.00755 -0.01058 -3.05617 D2 0.11720 0.00005 -0.00462 -0.00367 -0.00829 0.10892 D3 -0.92565 -0.00004 -0.00365 -0.00926 -0.01292 -0.93856 D4 2.23715 0.00002 -0.00524 -0.00538 -0.01062 2.22653 D5 1.14735 -0.00004 -0.00175 -0.00513 -0.00688 1.14047 D6 -1.97303 0.00001 -0.00334 -0.00125 -0.00459 -1.97762 D7 0.03073 0.00001 -0.02489 -0.01081 -0.03154 -0.00081 D8 -3.12712 -0.00012 -0.00002 -0.01366 -0.01305 -3.14017 D9 1.61432 0.00020 -0.01489 -0.01829 -0.03797 1.57634 D10 -3.13208 -0.00004 -0.02332 -0.01471 -0.03387 3.11723 D11 -0.00675 -0.00017 0.00155 -0.01756 -0.01538 -0.02212 D12 -1.54850 0.00015 -0.01332 -0.02218 -0.04030 -1.58880 D13 3.12764 -0.00012 0.01419 -0.00119 0.01315 3.14078 D14 0.03055 -0.00048 0.06031 -0.01056 0.04940 0.07995 D15 0.00003 -0.00001 -0.00745 0.00113 -0.00272 -0.00270 D16 -3.09706 -0.00037 0.03867 -0.00825 0.03353 -3.06353 D17 -3.13278 0.00018 -0.01821 0.00212 -0.01705 3.13336 D18 0.00039 0.00005 -0.00877 0.00415 -0.00490 -0.00450 D19 -0.00463 0.00008 0.00215 -0.00031 -0.00171 -0.00634 D20 3.12855 -0.00006 0.01159 0.00172 0.01044 3.13898 D21 -1.05648 0.00014 -0.00103 -0.00111 0.00221 -1.05427 D22 2.07669 0.00000 0.00841 0.00091 0.01436 2.09106 D23 -0.93869 -0.00011 0.10578 0.12163 0.23073 -0.70796 D24 -0.24829 0.00002 0.12580 0.13357 0.26229 0.01400 D25 0.51352 -0.00015 0.12230 0.12364 0.23811 0.75163 D26 1.15437 -0.00021 0.10290 0.10339 0.19230 1.34666 D27 -3.01584 0.00035 0.09171 0.10758 0.19989 -2.81595 D28 -2.32544 0.00048 0.11173 0.11951 0.23145 -2.09399 D29 -1.56363 0.00032 0.10823 0.10958 0.20727 -1.35636 D30 -0.92278 0.00026 0.08883 0.08933 0.16145 -0.76133 D31 0.00455 -0.00007 0.00991 -0.00152 0.00608 0.01063 D32 -3.12324 0.00004 -0.00870 -0.00422 -0.01402 -3.13726 D33 3.10259 0.00026 -0.03478 0.00722 -0.02825 3.07434 D34 -0.02519 0.00037 -0.05339 0.00451 -0.04836 -0.07355 D35 1.04678 -0.00011 0.00503 -0.00129 0.00179 1.04857 D36 -2.08100 -0.00001 -0.01359 -0.00400 -0.01832 -2.09932 D37 1.16437 0.00016 0.08783 0.09033 0.19460 1.35897 D38 1.86987 0.00021 0.11060 0.11675 0.23150 2.10137 D39 2.63113 0.00025 0.10642 0.11233 0.21262 2.84375 D40 -2.99512 0.00018 0.09880 0.11341 0.20796 -2.78716 D41 0.47716 0.00035 0.16936 0.07473 0.22841 0.70558 D42 -0.92454 -0.00028 0.11075 0.08396 0.21146 -0.71309 D43 -0.21904 -0.00022 0.13352 0.11038 0.24835 0.02932 D44 0.54222 -0.00018 0.12933 0.10596 0.22948 0.77170 D45 1.19915 -0.00026 0.12171 0.10704 0.22482 1.42397 D46 -1.61175 -0.00008 0.19228 0.06836 0.24527 -1.36647 D47 -0.00744 0.00012 -0.00859 0.00134 -0.00717 -0.01461 D48 -3.12066 0.00009 -0.01257 -0.00022 -0.01152 -3.13218 D49 3.12034 0.00001 0.01008 0.00408 0.01290 3.13324 D50 0.00713 -0.00002 0.00609 0.00253 0.00855 0.01568 D51 0.00746 -0.00012 0.00393 -0.00061 0.00548 0.01293 D52 -3.12543 0.00002 -0.00583 -0.00275 -0.00705 -3.13249 D53 3.12063 -0.00009 0.00799 0.00100 0.00992 3.13056 D54 -0.01226 0.00005 -0.00177 -0.00115 -0.00261 -0.01487 D55 -0.00183 0.00002 -0.00016 0.00080 -0.00046 -0.00229 D56 -3.12488 0.00008 -0.01032 -0.01015 -0.02110 3.13721 D57 3.12330 -0.00009 0.00974 0.00495 0.01410 3.13740 D58 0.00025 -0.00003 -0.00042 -0.00599 -0.00654 -0.00629 D59 0.00340 -0.00003 0.00143 -0.00090 0.00236 0.00577 D60 3.11847 -0.00011 0.00869 -0.00210 0.00676 3.12523 D61 -3.12171 0.00008 -0.00844 -0.00512 -0.01221 -3.13392 D62 -0.00663 0.00000 -0.00118 -0.00633 -0.00782 -0.01445 D63 -0.88448 0.00015 0.08905 0.08685 0.16866 -0.71582 D64 -2.76003 -0.00022 0.00285 -0.00309 0.00247 -2.75755 D65 2.76094 -0.00005 0.00129 -0.00084 0.00187 2.76281 D66 -0.00044 -0.00000 -0.00118 -0.00041 -0.00164 -0.00208 D67 -3.12115 0.00003 0.00182 -0.00031 0.00199 -3.11916 D68 3.12269 -0.00007 0.00911 0.01049 0.01890 3.14159 D69 0.00198 -0.00003 0.01211 0.01059 0.02254 0.02452 D70 -0.91751 -0.00007 0.09039 0.06608 0.16654 -0.75097 D71 -0.21114 0.00007 0.11140 0.09814 0.20489 -0.00624 D72 -2.75733 -0.00016 0.00683 0.00039 0.00606 -2.75128 D73 2.76447 -0.00013 0.00461 -0.00027 0.00161 2.76609 D74 0.00254 -0.00001 0.00206 -0.00013 0.00312 0.00566 D75 -3.11194 0.00009 -0.01272 -0.00685 -0.01902 -3.13096 D76 3.12323 -0.00004 -0.00104 -0.00022 -0.00066 3.12257 D77 0.00874 0.00006 -0.01582 -0.00694 -0.02279 -0.01405 D78 -0.24469 0.00015 0.10486 0.09466 0.20820 -0.03648 D79 0.52085 0.00023 0.09181 0.08313 0.17096 0.69181 D80 2.76077 0.00002 -0.00484 0.00006 -0.00519 2.75558 D81 -2.76130 0.00004 -0.00343 0.00443 -0.00261 -2.76391 D82 -0.00367 0.00003 -0.00215 0.00064 -0.00338 -0.00705 D83 -3.11890 0.00011 -0.00968 0.00180 -0.00812 -3.12703 D84 3.11042 -0.00008 0.01220 0.00756 0.01899 3.12941 D85 -0.00481 0.00000 0.00467 0.00872 0.01425 0.00943 D86 0.49037 0.00031 0.08899 0.09444 0.18401 0.67438 D87 1.10165 0.00032 0.04672 0.04390 0.09115 1.19280 D88 -2.77468 0.00021 -0.01546 0.00016 -0.01432 -2.78900 D89 2.74934 0.00025 -0.01602 -0.00068 -0.01610 2.73324 D90 1.11522 0.00026 0.07036 0.07551 0.14842 1.26364 D91 -1.31141 0.00010 -0.02899 0.07527 0.05976 -1.25166 D92 -2.76670 0.00016 -0.00916 -0.00311 -0.01607 -2.78276 D93 2.75763 0.00009 -0.00885 0.00011 -0.01492 2.74271 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 1.114416 0.001800 NO RMS Displacement 0.252257 0.001200 NO Predicted change in Energy=-1.242748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226532 -0.358330 -0.242091 2 6 0 0.010971 -0.087822 1.234720 3 6 0 1.201448 0.028809 2.103489 4 6 0 2.572626 -0.091208 1.684240 5 6 0 3.398348 0.086872 2.823155 6 6 0 2.551456 0.303215 3.954127 7 6 0 1.203719 0.278215 3.510781 8 1 0 0.320747 0.416812 4.113387 9 1 0 2.879015 0.479438 4.966250 10 1 0 4.476608 0.058501 2.839007 11 1 0 2.939877 -0.213863 0.678080 12 8 0 -1.115257 0.005630 1.694983 13 1 0 -0.735448 -0.328650 -0.749937 14 1 0 0.903687 0.374053 -0.686910 15 1 0 0.674184 -1.346643 -0.379563 16 6 0 3.470766 3.445047 2.309005 17 6 0 2.655224 3.291894 1.147362 18 6 0 1.293523 3.366622 1.554783 19 6 0 1.263759 3.562878 2.966248 20 6 0 2.611078 3.617607 3.434504 21 1 0 2.906725 3.745379 4.464137 22 1 0 0.364787 3.647163 3.555663 23 1 0 0.436538 3.266504 0.907104 24 1 0 3.002365 3.146936 0.136156 25 1 0 4.549075 3.430606 2.330409 26 26 0 2.235783 1.794741 2.532890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516777 0.000000 3 C 2.569452 1.478377 0.000000 4 C 3.047337 2.600799 1.438854 0.000000 5 C 4.433324 3.745393 2.312501 1.417976 0.000000 6 C 4.842640 3.741944 2.307093 2.303997 1.429380 7 C 3.929903 2.595590 1.429224 2.312278 2.307778 8 H 4.424919 2.938935 2.228423 3.351089 3.353385 9 H 5.904604 4.740441 3.348537 3.345310 2.239793 10 H 5.265935 4.747322 3.356865 2.231827 1.078750 11 H 2.868767 2.983994 2.261153 1.078089 2.214043 12 O 2.384349 1.220231 2.352560 3.689169 4.653171 13 H 1.088206 2.134011 3.467187 4.113994 5.479773 14 H 1.092148 2.168624 2.827398 2.936695 4.315827 15 H 1.093643 2.151835 2.887113 3.072374 4.442233 16 C 5.612382 5.060181 4.106425 3.701633 3.398078 17 C 4.599267 4.292107 3.698022 3.426432 3.692246 18 C 4.271123 3.698724 3.383866 3.689098 4.098269 19 C 5.171572 4.230281 3.638390 4.087667 4.081613 20 C 5.917051 5.032873 4.078986 4.101245 3.668737 21 H 6.795031 5.788605 4.721602 4.749616 4.039702 22 H 5.521415 4.411584 3.987643 4.727810 4.734420 23 H 3.808434 3.397049 3.535406 4.054755 4.749066 24 H 4.487227 4.540808 4.103220 3.614805 4.091547 25 H 6.297474 5.845875 4.778109 4.089873 3.570369 26 Fe 4.046397 3.190466 2.091112 2.095346 2.086296 6 7 8 9 10 6 C 0.000000 7 C 1.419005 0.000000 8 H 2.239270 1.077953 0.000000 9 H 1.078306 2.228339 2.697413 0.000000 10 H 2.238211 3.348336 4.361607 2.693446 0.000000 11 H 3.339270 3.358658 4.365653 4.344281 2.665583 12 O 4.317067 2.957884 2.842508 5.184582 5.707937 13 H 5.773319 4.720421 5.032214 6.811178 6.340026 14 H 4.925382 4.209491 4.835752 5.989261 5.029655 15 H 5.002704 4.249159 4.839555 6.064122 5.176104 16 C 3.663696 4.075855 4.727433 4.025663 3.572299 17 C 4.101329 4.095715 4.744806 4.748042 4.078472 18 C 4.089463 3.656809 4.024192 4.742122 4.767067 19 C 3.641356 3.330035 3.478926 4.014557 4.755970 20 C 3.355407 3.624640 3.993944 3.502305 4.062272 21 H 3.497831 3.978736 4.229618 3.304430 4.324194 22 H 4.015256 3.472122 3.278438 4.283174 5.504467 23 H 4.747453 4.037025 4.291200 5.496372 5.508693 24 H 4.781942 4.780458 5.519331 5.519109 4.360875 25 H 4.050620 4.745762 5.490057 4.294899 3.411015 26 Fe 2.084278 2.078769 2.839722 2.839897 2.851234 11 12 13 14 15 11 H 0.000000 12 O 4.186452 0.000000 13 H 3.944669 2.496724 0.000000 14 H 2.520895 3.144087 1.784524 0.000000 15 H 2.745025 3.055239 1.777793 1.762932 0.000000 16 C 4.040964 5.765260 6.425742 4.999641 6.165190 17 C 3.548462 5.031495 5.310813 3.866035 5.269919 18 C 4.037197 4.137408 4.804528 3.759339 5.132265 19 C 4.723226 4.464285 5.740283 4.862492 5.970381 20 C 4.731401 5.473379 6.654452 5.515604 6.553049 21 H 5.478223 6.150632 7.553126 6.473893 7.373897 22 H 5.460686 4.348956 5.962868 5.385451 6.365519 23 H 4.293263 3.696231 4.128495 3.335474 4.795114 24 H 3.404784 5.408563 5.180357 3.573621 5.087106 25 H 4.312989 6.649728 7.179605 5.633435 6.721670 26 Fe 2.823218 3.890048 4.910596 3.762970 4.559525 16 17 18 19 20 16 C 0.000000 17 C 1.427579 0.000000 18 C 2.305513 1.423308 0.000000 19 C 2.305805 2.306069 1.425355 0.000000 20 C 1.426741 2.310641 2.309176 1.427420 0.000000 21 H 2.247874 3.357068 3.348166 2.230766 1.078831 22 H 3.352926 3.342489 2.223685 1.078269 2.249750 23 H 3.347199 2.231801 1.078858 2.238796 3.352558 24 H 2.242664 1.078914 2.231794 3.347414 3.354659 25 H 1.078618 2.237301 3.347283 3.348894 2.238265 26 Fe 2.073359 2.082567 2.077343 2.063719 2.067993 21 22 23 24 25 21 H 0.000000 22 H 2.701189 0.000000 23 H 4.357021 2.676736 0.000000 24 H 4.370206 4.347421 2.681813 0.000000 25 H 2.710940 4.365365 4.354961 2.699542 0.000000 26 Fe 2.825751 2.824563 2.836643 2.856643 2.840488 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.066373 -0.992849 -1.055635 2 6 0 2.456873 -0.424930 0.211879 3 6 0 1.383562 0.582986 0.078816 4 6 0 0.846504 1.092475 -1.154995 5 6 0 -0.162869 2.036905 -0.838968 6 6 0 -0.250183 2.131447 0.584607 7 6 0 0.691301 1.231497 1.147876 8 1 0 0.872069 1.054885 2.195785 9 1 0 -0.930365 2.759757 1.137166 10 1 0 -0.758393 2.593394 -1.545631 11 1 0 1.091200 0.773314 -2.155264 12 8 0 2.860110 -0.773294 1.309608 13 1 0 3.771968 -1.776527 -0.786978 14 1 0 2.299680 -1.395959 -1.720820 15 1 0 3.594984 -0.206084 -1.601185 16 6 0 -2.508922 -0.420100 -0.760892 17 6 0 -1.515624 -1.388932 -1.096610 18 6 0 -0.946103 -1.870964 0.115453 19 6 0 -1.582308 -1.200998 1.200822 20 6 0 -2.554555 -0.306350 0.660575 21 1 0 -3.187032 0.348084 1.239858 22 1 0 -1.347462 -1.357531 2.241499 23 1 0 -0.153468 -2.598793 0.192460 24 1 0 -1.241186 -1.706273 -2.090608 25 1 0 -3.116798 0.130498 -1.461423 26 26 0 -0.666168 0.182556 -0.026127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1306002 0.6136437 0.5338845 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1252.0104210806 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.71D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999055 0.038458 0.020163 -0.001741 Ang= 4.98 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) = -1803.60876263 A.U. after 19 cycles NFock= 19 Conv=0.71D-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 -0.000301645 -0.000166744 0.000648891 2 6 -0.004969217 0.001936794 0.003836396 3 6 0.005873408 -0.000788636 -0.006549576 4 6 0.002190537 0.006088656 0.003530026 5 6 -0.001745235 -0.001604478 0.003177888 6 6 -0.000251623 -0.000415680 -0.002006082 7 6 0.000796630 -0.000823561 0.001638527 8 1 0.000049779 0.000145588 -0.000288300 9 1 0.000274264 0.000018986 0.000211513 10 1 0.000011602 0.000517997 -0.000405947 11 1 -0.001967708 -0.002347859 -0.000520909 12 8 0.002959950 -0.000182552 -0.001126876 13 1 0.000103349 0.000088751 -0.000060036 14 1 0.000119929 0.000026271 0.000023370 15 1 0.000245015 0.000028585 -0.000093084 16 6 -0.001207284 0.001385681 0.000012572 17 6 0.000294231 0.001192794 0.002738080 18 6 0.002607885 0.001005009 0.001589875 19 6 -0.000265911 0.002325327 -0.003254644 20 6 -0.003258956 0.000440260 -0.002730357 21 1 0.001530457 -0.000249778 -0.000640820 22 1 0.000957136 -0.000421575 0.001814917 23 1 -0.000576583 -0.000337482 0.000799763 24 1 0.000803028 -0.000856218 0.000527348 25 1 0.000062837 -0.000619177 0.000264209 26 26 -0.004335876 -0.006386961 -0.003136743 ------------------------------------------------------------------- Cartesian Forces: Max 0.006549576 RMS 0.002140608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003174645 RMS 0.000709586 Search for a local minimum. Step number 25 out of a maximum of 156 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 24 25 DE= 1.30D-04 DEPred=-1.24D-05 R=-1.05D+01 Trust test=-1.05D+01 RLast= 1.17D+00 DXMaxT set to 3.48D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 0 1 0 1 0 Eigenvalues --- 0.00103 0.00234 0.00297 0.00825 0.01657 Eigenvalues --- 0.01783 0.01794 0.01827 0.02044 0.02982 Eigenvalues --- 0.03187 0.03227 0.03249 0.03582 0.03597 Eigenvalues --- 0.03764 0.03809 0.03884 0.04218 0.04804 Eigenvalues --- 0.04911 0.04980 0.05186 0.05615 0.05790 Eigenvalues --- 0.06329 0.07025 0.07241 0.07726 0.11044 Eigenvalues --- 0.11730 0.12592 0.13700 0.14923 0.15909 Eigenvalues --- 0.15949 0.15997 0.16008 0.16094 0.16396 Eigenvalues --- 0.17393 0.17784 0.19572 0.23248 0.24073 Eigenvalues --- 0.25010 0.25975 0.28594 0.31312 0.31995 Eigenvalues --- 0.33113 0.33374 0.34810 0.34825 0.34879 Eigenvalues --- 0.35603 0.35902 0.36147 0.36152 0.36152 Eigenvalues --- 0.36152 0.36155 0.36157 0.36169 0.36177 Eigenvalues --- 0.36195 0.37156 0.38398 0.42064 0.45264 Eigenvalues --- 0.53123 0.91908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.99505492D-04. 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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.45937 0.54063 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.14430394 RMS(Int)= 0.00897113 Iteration 2 RMS(Cart)= 0.01202678 RMS(Int)= 0.00068390 Iteration 3 RMS(Cart)= 0.00007743 RMS(Int)= 0.00067664 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00067664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86629 -0.00047 -0.00001 -0.00094 -0.00095 2.86534 R2 2.05641 -0.00006 0.00008 -0.00017 -0.00009 2.05632 R3 2.06386 0.00008 0.00033 -0.00017 0.00016 2.06402 R4 2.06669 0.00009 0.00025 0.00001 0.00027 2.06695 R5 2.79373 -0.00056 0.00117 -0.00145 -0.00028 2.79345 R6 2.30590 -0.00317 -0.00124 -0.00141 -0.00266 2.30324 R7 2.71904 -0.00167 -0.00340 -0.00444 -0.00963 2.70941 R8 2.70084 0.00088 0.00311 0.00011 0.00361 2.70445 R9 3.95163 -0.00226 -0.00933 -0.00464 -0.01311 3.93852 R10 2.67959 0.00041 -0.00001 -0.00090 -0.00079 2.67880 R11 2.03729 0.00009 0.00011 0.00003 0.00014 2.03744 R12 3.95963 -0.00218 -0.00934 -0.00606 -0.01447 3.94516 R13 2.70114 -0.00177 -0.00281 -0.00376 -0.00732 2.69381 R14 2.03854 -0.00000 0.00008 0.00010 0.00018 2.03872 R15 2.68153 -0.00097 -0.00233 -0.00135 -0.00426 2.67727 R16 2.03770 0.00028 0.00029 0.00032 0.00061 2.03831 R17 2.03704 -0.00019 -0.00021 -0.00018 -0.00039 2.03665 R18 2.69773 -0.00204 -0.00391 -0.00151 -0.00629 2.69144 R19 2.69615 -0.00178 -0.00301 0.00347 0.00057 2.69671 R20 2.03829 0.00007 0.00011 -0.00005 0.00006 2.03835 R21 3.91808 0.00041 0.00712 0.00074 0.00817 3.92625 R22 2.68966 -0.00039 -0.00137 -0.00192 -0.00403 2.68563 R23 2.03885 -0.00012 -0.00010 -0.00002 -0.00012 2.03873 R24 3.93548 -0.00075 0.00114 0.00241 0.00412 3.93960 R25 2.69353 -0.00188 -0.00067 -0.00288 -0.00389 2.68964 R26 2.03875 0.00001 -0.00008 0.00001 -0.00007 2.03868 R27 3.92561 -0.00024 0.00150 0.00593 0.00778 3.93339 R28 2.69743 -0.00162 -0.00501 -0.00225 -0.00791 2.68952 R29 2.03763 0.00017 0.00020 0.00016 0.00036 2.03799 R30 3.89986 0.00137 0.01043 0.00751 0.01830 3.91816 R31 2.03870 -0.00022 -0.00000 -0.00011 -0.00012 2.03858 R32 3.90794 0.00055 0.00870 0.00419 0.01302 3.92096 A1 1.90063 0.00017 0.00310 -0.00041 0.00269 1.90332 A2 1.94451 -0.00018 -0.00092 -0.00023 -0.00115 1.94336 A3 1.91955 0.00015 -0.00066 -0.00015 -0.00080 1.91875 A4 1.91744 -0.00003 -0.00017 -0.00000 -0.00018 1.91726 A5 1.90480 0.00003 0.00040 0.00039 0.00079 1.90559 A6 1.87656 -0.00014 -0.00181 0.00043 -0.00138 1.87518 A7 2.06212 -0.00065 -0.00252 0.00039 -0.00213 2.05999 A8 2.10840 0.00042 0.00195 -0.00018 0.00177 2.11018 A9 2.11242 0.00022 0.00060 -0.00023 0.00037 2.11278 A10 2.20133 0.00167 0.01662 0.00519 0.02283 2.22416 A11 2.20642 -0.00132 -0.01533 -0.00206 -0.01789 2.18853 A12 2.19642 -0.00105 -0.01029 -0.00631 -0.01722 2.17920 A13 1.87543 -0.00035 -0.00134 -0.00313 -0.00500 1.87044 A14 1.21285 0.00079 0.00314 0.00122 0.00467 1.21752 A15 1.88644 0.00004 0.00043 0.00312 0.00397 1.89041 A16 2.22189 -0.00042 -0.00508 -0.00761 -0.01270 2.20918 A17 2.17187 0.00047 0.00577 0.00582 0.01086 2.18273 A18 1.21884 0.00106 0.00520 0.00563 0.01144 1.23028 A19 2.13549 -0.00012 0.01104 0.00977 0.02017 2.15566 A20 1.88547 0.00020 0.00089 -0.00116 -0.00017 1.88529 A21 2.20255 -0.00042 -0.00240 0.00076 -0.00171 2.20084 A22 2.19515 0.00022 0.00148 0.00043 0.00185 2.19700 A23 1.88900 0.00010 -0.00041 -0.00039 -0.00134 1.88765 A24 2.19867 -0.00025 -0.00126 -0.00036 -0.00134 2.19732 A25 2.19525 0.00016 0.00161 0.00073 0.00262 2.19787 A26 1.88833 0.00002 0.00049 0.00162 0.00263 1.89096 A27 2.17923 -0.00020 -0.00271 -0.00007 -0.00304 2.17619 A28 2.21562 0.00018 0.00221 -0.00154 0.00040 2.21602 A29 1.88668 -0.00036 -0.00096 0.00052 -0.00052 1.88616 A30 2.19669 0.00030 0.00075 0.00111 0.00198 2.19867 A31 2.19981 0.00006 0.00015 -0.00163 -0.00153 2.19828 A32 2.19281 -0.00061 -0.00736 -0.00419 -0.01170 2.18111 A33 1.88388 0.00003 0.00016 -0.00051 -0.00035 1.88352 A34 2.20589 -0.00061 -0.00206 -0.00116 -0.00309 2.20280 A35 2.19341 0.00058 0.00181 0.00167 0.00340 2.19681 A36 2.20404 -0.00103 -0.01230 -0.00268 -0.01505 2.18899 A37 1.88669 0.00002 -0.00002 0.00058 0.00088 1.88757 A38 2.19351 0.00034 0.00217 0.00118 0.00331 2.19683 A39 2.20269 -0.00036 -0.00211 -0.00173 -0.00413 2.19856 A40 2.18066 -0.00076 -0.00229 -0.00007 -0.00251 2.17815 A41 1.88643 -0.00047 -0.00172 0.00200 -0.00003 1.88639 A42 2.17667 0.00066 0.00715 0.00471 0.01192 2.18858 A43 2.22008 -0.00020 -0.00562 -0.00673 -0.01207 2.20801 A44 2.18272 -0.00031 -0.00909 -0.00203 -0.01127 2.17145 A45 1.88107 0.00079 0.00255 -0.00257 0.00005 1.88113 A46 2.21690 -0.00076 -0.00762 -0.00188 -0.00962 2.20729 A47 2.18498 -0.00002 0.00501 0.00441 0.00946 2.19444 A48 2.17759 -0.00042 -0.00340 -0.00327 -0.00691 2.17067 A49 2.17744 0.00094 0.08847 0.00977 0.09726 2.27470 A50 1.89438 0.00118 0.02376 0.00340 0.02423 1.91861 A51 2.13375 0.00098 -0.05532 -0.00553 -0.06372 2.07003 A52 2.74839 0.00045 -0.10059 -0.01229 -0.11462 2.63377 A53 2.18576 0.00017 0.07671 0.00919 0.08445 2.27021 A54 1.92327 0.00100 0.01180 0.00408 0.01362 1.93689 A55 2.16914 0.00153 -0.06068 -0.00245 -0.06421 2.10493 A56 2.77046 0.00115 -0.09725 -0.00801 -0.10522 2.66524 A57 2.79573 -0.00050 0.10295 0.01062 0.11309 2.90882 A58 1.17781 -0.00062 -0.00269 -0.00223 -0.00543 1.17238 A59 1.18238 -0.00076 -0.00374 -0.00237 -0.00631 1.17606 A60 1.17953 -0.00066 -0.00247 -0.00260 -0.00533 1.17419 A61 1.18081 -0.00109 -0.00385 -0.00039 -0.00458 1.17623 A62 1.18166 -0.00115 -0.00398 -0.00204 -0.00649 1.17518 A63 3.31612 0.00022 -0.05906 -0.00790 -0.07003 3.24609 A64 3.46338 -0.00033 -0.10723 -0.01112 -0.11828 3.34511 D1 -3.05617 0.00008 0.00572 -0.00233 0.00339 -3.05278 D2 0.10892 0.00007 0.00448 -0.00157 0.00291 0.11183 D3 -0.93856 0.00004 0.00698 -0.00276 0.00422 -0.93434 D4 2.22653 0.00004 0.00574 -0.00200 0.00374 2.23027 D5 1.14047 -0.00016 0.00372 -0.00247 0.00125 1.14172 D6 -1.97762 -0.00016 0.00248 -0.00171 0.00078 -1.97685 D7 -0.00081 -0.00014 0.01705 0.00318 0.01992 0.01911 D8 -3.14017 -0.00022 0.00705 -0.00258 0.00445 -3.13572 D9 1.57634 0.00037 0.02053 0.00178 0.02265 1.59899 D10 3.11723 -0.00014 0.01831 0.00242 0.02042 3.13765 D11 -0.02212 -0.00022 0.00831 -0.00334 0.00494 -0.01718 D12 -1.58880 0.00037 0.02179 0.00102 0.02315 -1.56565 D13 3.14078 -0.00000 -0.00711 -0.00272 -0.00977 3.13101 D14 0.07995 -0.00113 -0.02671 -0.02101 -0.04759 0.03236 D15 -0.00270 0.00006 0.00147 0.00214 0.00341 0.00071 D16 -3.06353 -0.00106 -0.01813 -0.01614 -0.03441 -3.09794 D17 3.13336 0.00018 0.00922 0.00518 0.01442 -3.13540 D18 -0.00450 0.00013 0.00265 0.00260 0.00524 0.00074 D19 -0.00634 0.00010 0.00093 0.00029 0.00152 -0.00482 D20 3.13898 0.00006 -0.00564 -0.00230 -0.00766 3.13133 D21 -1.05427 -0.00062 -0.00120 -0.00187 -0.00365 -1.05791 D22 2.09106 -0.00067 -0.00776 -0.00446 -0.01283 2.07823 D23 -0.70796 -0.00157 -0.12474 -0.01188 -0.13739 -0.84535 D24 0.01400 -0.00106 -0.14180 -0.01396 -0.15620 -0.14220 D25 0.75163 -0.00131 -0.12873 -0.01339 -0.14065 0.61098 D26 1.34666 -0.00133 -0.10396 -0.00820 -0.11077 1.23589 D27 -2.81595 -0.00043 -0.10807 -0.01013 -0.11856 -2.93451 D28 -2.09399 0.00008 -0.12513 -0.01221 -0.13736 -2.23135 D29 -1.35636 -0.00017 -0.11206 -0.01164 -0.12182 -1.47818 D30 -0.76133 -0.00020 -0.08729 -0.00645 -0.09194 -0.85326 D31 0.01063 -0.00020 -0.00329 -0.00373 -0.00701 0.00362 D32 -3.13726 -0.00015 0.00758 0.00212 0.00956 -3.12770 D33 3.07434 0.00083 0.01527 0.01313 0.02875 3.10309 D34 -0.07355 0.00088 0.02614 0.01899 0.04532 -0.02823 D35 1.04857 0.00039 -0.00097 -0.00159 -0.00207 1.04650 D36 -2.09932 0.00044 0.00990 0.00426 0.01450 -2.08482 D37 1.35897 0.00032 -0.10521 -0.01034 -0.11744 1.24153 D38 2.10137 0.00027 -0.12515 -0.01066 -0.13608 1.96529 D39 2.84375 0.00056 -0.11495 -0.00928 -0.12299 2.72076 D40 -2.78716 0.00091 -0.11243 -0.00678 -0.11982 -2.90699 D41 0.70558 0.00067 -0.12349 -0.01951 -0.14274 0.56284 D42 -0.71309 -0.00080 -0.11432 -0.01947 -0.13555 -0.84864 D43 0.02932 -0.00084 -0.13427 -0.01979 -0.15419 -0.12487 D44 0.77170 -0.00055 -0.12406 -0.01841 -0.14110 0.63060 D45 1.42397 -0.00020 -0.12154 -0.01592 -0.13794 1.28604 D46 -1.36647 -0.00044 -0.13260 -0.02864 -0.16085 -1.52733 D47 -0.01461 0.00027 0.00388 0.00395 0.00799 -0.00662 D48 -3.13218 0.00003 0.00623 0.00471 0.01084 -3.12134 D49 3.13324 0.00022 -0.00697 -0.00188 -0.00852 3.12472 D50 0.01568 -0.00001 -0.00462 -0.00111 -0.00568 0.01000 D51 0.01293 -0.00023 -0.00296 -0.00258 -0.00585 0.00709 D52 -3.13249 -0.00019 0.00381 0.00007 0.00359 -3.12890 D53 3.13056 -0.00000 -0.00536 -0.00337 -0.00876 3.12179 D54 -0.01487 0.00004 0.00141 -0.00071 0.00068 -0.01419 D55 -0.00229 0.00006 0.00025 0.00105 0.00129 -0.00099 D56 3.13721 0.00032 0.01141 0.00207 0.01339 -3.13258 D57 3.13740 -0.00024 -0.00762 -0.00212 -0.00965 3.12775 D58 -0.00629 0.00002 0.00354 -0.00110 0.00245 -0.00384 D59 0.00577 -0.00013 -0.00128 -0.00176 -0.00294 0.00282 D60 3.12523 -0.00011 -0.00365 -0.00367 -0.00721 3.11802 D61 -3.13392 0.00016 0.00660 0.00141 0.00800 -3.12592 D62 -0.01445 0.00018 0.00423 -0.00050 0.00373 -0.01072 D63 -0.71582 0.00082 -0.09118 -0.00745 -0.09811 -0.81393 D64 -2.75755 -0.00068 -0.00134 -0.00217 -0.00372 -2.76127 D65 2.76281 -0.00023 -0.00101 -0.00069 -0.00188 2.76093 D66 -0.00208 0.00004 0.00089 0.00006 0.00086 -0.00122 D67 -3.11916 0.00015 -0.00108 -0.00068 -0.00182 -3.12097 D68 3.14159 -0.00022 -0.01022 -0.00094 -0.01118 3.13041 D69 0.02452 -0.00010 -0.01218 -0.00169 -0.01385 0.01066 D70 -0.75097 0.00003 -0.09004 -0.01178 -0.10335 -0.85432 D71 -0.00624 0.00041 -0.11077 -0.01154 -0.12162 -0.12787 D72 -2.75128 -0.00067 -0.00328 -0.00219 -0.00519 -2.75647 D73 2.76609 -0.00028 -0.00087 -0.00080 -0.00127 2.76482 D74 0.00566 -0.00013 -0.00169 -0.00113 -0.00268 0.00298 D75 -3.13096 0.00024 0.01028 0.00240 0.01269 -3.11827 D76 3.12257 -0.00023 0.00036 -0.00033 0.00013 3.12270 D77 -0.01405 0.00014 0.01232 0.00320 0.01550 0.00145 D78 -0.03648 0.00024 -0.11256 -0.01090 -0.12477 -0.16125 D79 0.69181 0.00056 -0.09242 -0.00831 -0.09980 0.59201 D80 2.75558 0.00026 0.00281 0.00187 0.00468 2.76026 D81 -2.76391 -0.00007 0.00141 0.00311 0.00468 -2.75923 D82 -0.00705 0.00016 0.00183 0.00179 0.00347 -0.00358 D83 -3.12703 0.00015 0.00439 0.00375 0.00801 -3.11902 D84 3.12941 -0.00022 -0.01026 -0.00181 -0.01203 3.11738 D85 0.00943 -0.00022 -0.00770 0.00015 -0.00750 0.00194 D86 0.67438 0.00037 -0.09948 -0.00539 -0.10529 0.56909 D87 1.19280 0.00050 -0.04928 -0.00295 -0.05094 1.14187 D88 -2.78900 0.00070 0.00774 0.00573 0.01299 -2.77601 D89 2.73324 0.00104 0.00870 0.00568 0.01417 2.74741 D90 1.26364 0.00026 -0.08024 -0.00744 -0.08799 1.17565 D91 -1.25166 0.00090 -0.03231 0.00905 -0.02355 -1.27521 D92 -2.78276 0.00068 0.00869 0.00345 0.01228 -2.77048 D93 2.74271 0.00033 0.00807 0.00446 0.01286 2.75557 Item Value Threshold Converged? Maximum Force 0.003175 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.665781 0.001800 NO RMS Displacement 0.150338 0.001200 NO Predicted change in Energy=-4.840459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086518 -0.334595 -0.157751 2 6 0 -0.024393 -0.077906 1.332515 3 6 0 1.225577 0.017686 2.115844 4 6 0 2.569884 -0.083629 1.627748 5 6 0 3.454915 0.081359 2.722724 6 6 0 2.671444 0.280954 3.896776 7 6 0 1.304440 0.248115 3.526102 8 1 0 0.453671 0.377305 4.174981 9 1 0 3.053802 0.454102 4.890387 10 1 0 4.532690 0.068841 2.676378 11 1 0 2.872416 -0.218635 0.601743 12 8 0 -1.113141 0.021980 1.871201 13 1 0 -0.906101 -0.287557 -0.601132 14 1 0 0.742581 0.394099 -0.638953 15 1 0 0.512537 -1.326344 -0.334684 16 6 0 3.452579 3.486605 2.484615 17 6 0 2.837768 3.318594 1.210935 18 6 0 1.429264 3.345917 1.398304 19 6 0 1.170039 3.528887 2.785785 20 6 0 2.419897 3.619311 3.460525 21 1 0 2.554409 3.739973 4.524053 22 1 0 0.192049 3.569608 3.238498 23 1 0 0.686308 3.226405 0.625266 24 1 0 3.347771 3.183993 0.269819 25 1 0 4.513408 3.498442 2.679517 26 26 0 2.257805 1.786895 2.500781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516273 0.000000 3 C 2.567253 1.478231 0.000000 4 C 3.068892 2.611028 1.433759 0.000000 5 C 4.451545 3.750151 2.311343 1.417559 0.000000 6 C 4.847672 3.737880 2.309017 2.300374 1.425504 7 C 3.923475 2.585326 1.431134 2.305461 2.301688 8 H 4.406151 2.918111 2.228275 3.343533 3.347252 9 H 5.908512 4.734635 3.351262 3.341877 2.235753 10 H 5.288051 4.753367 3.354670 2.230577 1.078843 11 H 2.889897 2.990875 2.249539 1.078164 2.219879 12 O 2.383899 1.218824 2.351483 3.692574 4.647124 13 H 1.088160 2.135499 3.466869 4.134243 5.495688 14 H 1.092231 2.167423 2.822034 2.950457 4.330755 15 H 1.093784 2.150917 2.884429 3.102927 4.470678 16 C 5.737075 5.111008 4.138711 3.776234 3.413561 17 C 4.773727 4.443305 3.783387 3.438113 3.625751 18 C 4.215500 3.720216 3.410788 3.621526 4.063827 19 C 4.976436 4.067876 3.574974 4.043623 4.136433 20 C 5.845507 4.916543 4.025702 4.134408 3.759350 21 H 6.679212 5.604671 4.628249 4.796744 4.176261 22 H 5.175756 4.121162 3.865835 4.647016 4.804185 23 H 3.695076 3.453081 3.578898 3.938167 4.685705 24 H 4.816539 4.810488 4.235212 3.623042 3.956584 25 H 6.506890 5.932648 4.821123 4.208888 3.577531 26 Fe 4.035220 3.170293 2.084172 2.087688 2.095516 6 7 8 9 10 6 C 0.000000 7 C 1.416749 0.000000 8 H 2.237230 1.077748 0.000000 9 H 1.078629 2.227997 2.697848 0.000000 10 H 2.235755 3.343017 4.356530 2.690236 0.000000 11 H 3.338745 3.350862 4.355858 4.344875 2.672688 12 O 4.300361 2.938458 2.808658 5.163878 5.703149 13 H 5.775223 4.712483 5.010217 6.810849 6.359995 14 H 4.930126 4.205315 4.822624 5.993241 5.046002 15 H 5.014931 4.244019 4.821095 6.076955 5.212932 16 C 3.588951 4.023309 4.638807 3.891380 3.589501 17 C 4.058160 4.139920 4.808396 4.668014 3.947300 18 C 4.144800 3.760250 4.180235 4.816260 4.690837 19 C 3.746676 3.365946 3.517885 4.175190 4.826106 20 C 3.376124 3.551549 3.858379 3.530565 4.205307 21 H 3.517384 3.840755 3.980262 3.343732 4.561218 22 H 4.170848 3.514604 3.337101 4.541447 5.604686 23 H 4.828998 4.203230 4.557627 5.610878 5.382557 24 H 4.694664 4.837143 5.612806 5.374790 4.110928 25 H 3.902151 4.645299 5.334732 4.035641 3.429656 26 Fe 2.094698 2.080392 2.836333 2.849591 2.856159 11 12 13 14 15 11 H 0.000000 12 O 4.189760 0.000000 13 H 3.965961 2.500222 0.000000 14 H 2.539875 3.143732 1.784443 0.000000 15 H 2.770008 3.053970 1.778372 1.762221 0.000000 16 C 4.196498 5.764175 6.539436 5.163754 6.305297 17 C 3.589471 5.187804 5.504950 4.045314 5.419510 18 C 3.927242 4.211415 4.759602 3.651736 5.066918 19 C 4.659618 4.283430 5.508794 4.662450 5.808864 20 C 4.806999 5.286691 6.543924 5.479151 6.519289 21 H 5.581776 5.857647 7.379949 6.413597 7.310550 22 H 5.337380 4.019787 5.552154 5.041980 6.069653 23 H 4.080186 3.880556 4.048178 3.102156 4.656095 24 H 3.451668 5.697586 5.559284 3.923823 5.361633 25 H 4.563624 6.663124 7.380212 5.904941 6.954922 26 Fe 2.829531 3.856757 4.892394 3.754159 4.558298 16 17 18 19 20 16 C 0.000000 17 C 1.424248 0.000000 18 C 2.300798 1.421176 0.000000 19 C 2.302711 2.303410 1.423298 0.000000 20 C 1.427040 2.307749 2.304095 1.423234 0.000000 21 H 2.242813 3.351806 3.345375 2.232176 1.078770 22 H 3.347579 3.342731 2.228688 1.078458 2.239436 23 H 3.343223 2.231656 1.078821 2.234577 3.346401 24 H 2.237829 1.078850 2.231674 3.345377 3.351277 25 H 1.078650 2.235363 3.343160 3.345196 2.237715 26 Fe 2.077681 2.084745 2.081462 2.073402 2.074880 21 22 23 24 25 21 H 0.000000 22 H 2.694888 0.000000 23 H 4.353630 2.681616 0.000000 24 H 4.363146 4.349751 2.685428 0.000000 25 H 2.701542 4.357943 4.352085 2.695224 0.000000 26 Fe 2.827740 2.826595 2.838899 2.849052 2.837091 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.062598 -1.004469 -1.050778 2 6 0 2.445166 -0.432818 0.210601 3 6 0 1.386054 0.588023 0.064551 4 6 0 0.837486 1.106510 -1.154428 5 6 0 -0.162899 2.055150 -0.824602 6 6 0 -0.241000 2.137677 0.596367 7 6 0 0.703715 1.234762 1.143572 8 1 0 0.890428 1.046200 2.188141 9 1 0 -0.920535 2.759751 1.157345 10 1 0 -0.767509 2.610700 -1.524396 11 1 0 1.099587 0.805640 -2.156037 12 8 0 2.828908 -0.787569 1.311703 13 1 0 3.753490 -1.800029 -0.779034 14 1 0 2.297822 -1.392390 -1.727242 15 1 0 3.607983 -0.222294 -1.586614 16 6 0 -2.609060 -0.308548 -0.538903 17 6 0 -1.705215 -1.207558 -1.173984 18 6 0 -0.965046 -1.872799 -0.159417 19 6 0 -1.407291 -1.386613 1.103049 20 6 0 -2.426672 -0.420659 0.871987 21 1 0 -2.945655 0.141765 1.632303 22 1 0 -1.015949 -1.689828 2.061164 23 1 0 -0.187573 -2.603253 -0.320120 24 1 0 -1.592545 -1.353036 -2.237026 25 1 0 -3.301453 0.351365 -1.037492 26 26 0 -0.656014 0.181308 -0.026642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1246173 0.6174019 0.5348846 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1252.1417525233 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.95D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999666 -0.022835 -0.011994 0.001787 Ang= -2.96 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) = -1803.60910030 A.U. after 18 cycles NFock= 18 Conv=0.53D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044358 -0.000068040 0.000308776 2 6 -0.002115732 0.000808388 0.001908169 3 6 0.002010373 -0.000179788 -0.001307653 4 6 0.003001505 0.002841342 -0.001032871 5 6 -0.000510964 -0.000199279 0.000984475 6 6 -0.000797445 0.000282306 -0.001053282 7 6 -0.001257511 0.000166658 0.001147008 8 1 -0.000077139 0.000082412 -0.000085058 9 1 0.000028407 0.000018057 0.000072039 10 1 -0.000053047 0.000283648 -0.000333092 11 1 -0.000673917 -0.001182143 -0.000251528 12 8 0.001291292 -0.000046054 -0.000496684 13 1 0.000035951 0.000037278 -0.000051148 14 1 0.000118841 -0.000003771 -0.000038165 15 1 0.000136459 0.000007832 -0.000084429 16 6 -0.000370273 0.000623137 0.001463946 17 6 0.000566438 0.000449368 0.000455615 18 6 0.000021034 0.000158237 0.000150349 19 6 -0.001214054 0.000971222 -0.000329501 20 6 0.000570501 0.000044426 -0.002993418 21 1 0.000716507 -0.000074801 -0.000239677 22 1 0.000239264 -0.000230910 0.000713158 23 1 -0.000383740 -0.000132516 0.000354491 24 1 0.000377337 -0.000328899 0.000336368 25 1 0.000062597 -0.000277220 0.000067506 26 26 -0.001678327 -0.004050890 0.000334608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004050890 RMS 0.001009304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378504 RMS 0.000357977 Search for a local minimum. Step number 26 out of a maximum of 156 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 23 24 25 26 DE= -3.38D-04 DEPred=-4.84D-04 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-01 DXNew= 5.8445D-01 2.1239D+00 Trust test= 6.98D-01 RLast= 7.08D-01 DXMaxT set to 5.84D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 0 1 0 1 0 Eigenvalues --- 0.00103 0.00234 0.00298 0.00418 0.01393 Eigenvalues --- 0.01684 0.01787 0.01796 0.01954 0.02985 Eigenvalues --- 0.03133 0.03192 0.03246 0.03587 0.03613 Eigenvalues --- 0.03761 0.03810 0.03930 0.04161 0.04389 Eigenvalues --- 0.04934 0.04998 0.05197 0.05626 0.05836 Eigenvalues --- 0.06491 0.07038 0.07232 0.07744 0.10979 Eigenvalues --- 0.11570 0.11769 0.12667 0.14800 0.15902 Eigenvalues --- 0.15952 0.15996 0.16011 0.16085 0.16420 Eigenvalues --- 0.17328 0.18115 0.19568 0.22932 0.24279 Eigenvalues --- 0.25011 0.26077 0.28621 0.31519 0.31924 Eigenvalues --- 0.33154 0.34563 0.34822 0.34831 0.34857 Eigenvalues --- 0.35410 0.36061 0.36143 0.36151 0.36152 Eigenvalues --- 0.36152 0.36156 0.36156 0.36170 0.36177 Eigenvalues --- 0.36203 0.37137 0.39206 0.41090 0.49922 Eigenvalues --- 0.54548 0.86480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.34445063D-04. 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=T Rises=F RFO-DIIS coefs: 0.12959 0.21408 -2.00000 1.47733 1.17900 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11600085 RMS(Int)= 0.00711673 Iteration 2 RMS(Cart)= 0.00904889 RMS(Int)= 0.00189921 Iteration 3 RMS(Cart)= 0.00014211 RMS(Int)= 0.00189236 Iteration 4 RMS(Cart)= 0.00000269 RMS(Int)= 0.00189235 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00189235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86534 -0.00011 -0.00006 -0.00037 -0.00043 2.86491 R2 2.05632 -0.00001 0.00008 -0.00012 -0.00004 2.05628 R3 2.06402 0.00009 0.00033 -0.00018 0.00015 2.06417 R4 2.06695 0.00006 0.00033 -0.00004 0.00029 2.06724 R5 2.79345 -0.00038 0.00081 -0.00103 -0.00022 2.79323 R6 2.30324 -0.00138 -0.00161 -0.00045 -0.00206 2.30118 R7 2.70941 0.00073 0.00490 -0.00247 -0.00256 2.70685 R8 2.70445 0.00026 0.00060 -0.00019 0.00169 2.70614 R9 3.93852 -0.00123 -0.01420 -0.00209 -0.01406 3.92445 R10 2.67880 -0.00016 0.00061 -0.00053 -0.00001 2.67879 R11 2.03744 0.00020 0.00033 -0.00013 0.00020 2.03763 R12 3.94516 -0.00110 -0.01664 -0.00439 -0.01848 3.92668 R13 2.69381 -0.00002 0.00080 -0.00233 -0.00353 2.69028 R14 2.03872 -0.00004 0.00004 0.00007 0.00011 2.03883 R15 2.67727 -0.00068 -0.00140 -0.00037 -0.00292 2.67435 R16 2.03831 0.00008 0.00037 0.00011 0.00048 2.03879 R17 2.03665 0.00002 -0.00015 -0.00007 -0.00022 2.03643 R18 2.69144 -0.00028 -0.00105 -0.00106 -0.00347 2.68797 R19 2.69671 -0.00134 -0.00782 0.00254 -0.00223 2.69448 R20 2.03835 0.00007 0.00015 -0.00004 0.00011 2.03846 R21 3.92625 0.00021 0.00973 -0.00009 0.00851 3.93476 R22 2.68563 0.00075 0.00313 -0.00133 -0.00060 2.68504 R23 2.03873 -0.00008 -0.00014 -0.00000 -0.00014 2.03859 R24 3.93960 -0.00026 0.00049 0.00092 0.00294 3.94254 R25 2.68964 -0.00013 0.00262 -0.00238 -0.00138 2.68826 R26 2.03868 0.00003 -0.00005 0.00001 -0.00004 2.03864 R27 3.93339 -0.00007 -0.00036 0.00307 0.00470 3.93809 R28 2.68952 0.00012 -0.00095 -0.00112 -0.00345 2.68607 R29 2.03799 0.00008 0.00020 0.00009 0.00029 2.03828 R30 3.91816 0.00052 0.00985 0.00324 0.01374 3.93190 R31 2.03858 -0.00015 -0.00005 -0.00008 -0.00014 2.03844 R32 3.92096 -0.00018 0.01008 0.00255 0.01211 3.93307 A1 1.90332 0.00010 0.00321 -0.00108 0.00213 1.90545 A2 1.94336 -0.00004 -0.00082 0.00033 -0.00049 1.94287 A3 1.91875 0.00009 -0.00069 0.00016 -0.00052 1.91823 A4 1.91726 -0.00002 -0.00012 -0.00003 -0.00015 1.91711 A5 1.90559 -0.00000 0.00042 0.00004 0.00046 1.90606 A6 1.87518 -0.00013 -0.00210 0.00061 -0.00148 1.87370 A7 2.05999 -0.00051 -0.00290 0.00082 -0.00208 2.05791 A8 2.11018 0.00041 0.00232 -0.00076 0.00157 2.11174 A9 2.11278 0.00010 0.00059 -0.00009 0.00050 2.11329 A10 2.22416 0.00068 0.01065 -0.00066 0.01342 2.23758 A11 2.18853 -0.00100 -0.01613 0.00283 -0.01440 2.17413 A12 2.17920 0.00016 -0.00963 -0.00288 -0.01421 2.16499 A13 1.87044 0.00032 0.00520 -0.00220 0.00069 1.87113 A14 1.21752 0.00003 0.00336 0.00054 0.00431 1.22183 A15 1.89041 -0.00053 -0.00604 0.00220 -0.00154 1.88887 A16 2.20918 0.00001 -0.00304 -0.00395 -0.00817 2.20102 A17 2.18273 0.00053 0.00964 0.00215 0.01052 2.19326 A18 1.23028 -0.00048 0.00059 0.00354 0.00615 1.23643 A19 2.15566 0.00059 0.01699 0.00462 0.01997 2.17564 A20 1.88529 0.00011 0.00243 -0.00084 0.00124 1.88653 A21 2.20084 -0.00035 -0.00374 0.00104 -0.00252 2.19832 A22 2.19700 0.00024 0.00103 -0.00022 0.00101 2.19801 A23 1.88765 0.00051 0.00239 -0.00035 0.00068 1.88833 A24 2.19732 -0.00026 -0.00262 0.00012 -0.00181 2.19552 A25 2.19787 -0.00025 0.00013 0.00023 0.00105 2.19891 A26 1.89096 -0.00042 -0.00398 0.00120 -0.00107 1.88989 A27 2.17619 0.00010 -0.00055 0.00053 -0.00087 2.17532 A28 2.21602 0.00031 0.00444 -0.00174 0.00187 2.21788 A29 1.88616 -0.00011 -0.00152 0.00016 -0.00062 1.88554 A30 2.19867 0.00006 0.00005 0.00075 0.00122 2.19989 A31 2.19828 0.00004 0.00132 -0.00091 -0.00074 2.19754 A32 2.18111 -0.00012 -0.00693 -0.00116 -0.00891 2.17220 A33 1.88352 -0.00003 0.00067 -0.00017 0.00017 1.88369 A34 2.20280 -0.00017 -0.00363 -0.00046 -0.00325 2.19955 A35 2.19681 0.00020 0.00270 0.00066 0.00293 2.19974 A36 2.18899 -0.00029 -0.01313 0.00068 -0.01231 2.17667 A37 1.88757 -0.00012 -0.00122 0.00045 -0.00015 1.88742 A38 2.19683 0.00032 0.00283 0.00023 0.00320 2.20002 A39 2.19856 -0.00020 -0.00157 -0.00069 -0.00301 2.19555 A40 2.17815 -0.00019 -0.00219 -0.00045 -0.00238 2.17576 A41 1.88639 -0.00051 -0.00382 0.00135 -0.00101 1.88539 A42 2.18858 0.00027 0.00806 0.00145 0.01002 2.19860 A43 2.20801 0.00024 -0.00464 -0.00278 -0.00932 2.19869 A44 2.17145 -0.00003 -0.00999 0.00081 -0.00949 2.16196 A45 1.88113 0.00077 0.00589 -0.00179 0.00161 1.88274 A46 2.20729 -0.00066 -0.00794 0.00038 -0.00750 2.19979 A47 2.19444 -0.00012 0.00192 0.00138 0.00576 2.20020 A48 2.17067 -0.00018 -0.00359 -0.00134 -0.00530 2.16537 A49 2.27470 0.00042 0.10255 -0.02055 0.08107 2.35577 A50 1.91861 0.00015 0.03763 -0.00494 0.02686 1.94547 A51 2.07003 -0.00002 -0.05031 0.01360 -0.04391 2.02612 A52 2.63377 0.00006 -0.10395 0.02300 -0.08714 2.54663 A53 2.27021 -0.00013 0.08967 -0.01779 0.07058 2.34079 A54 1.93689 0.00014 0.01948 -0.00244 0.01401 1.95090 A55 2.10493 0.00042 -0.06584 0.01513 -0.05212 2.05282 A56 2.66524 0.00046 -0.10979 0.02328 -0.08673 2.57851 A57 2.90882 -0.00049 0.11644 -0.02339 0.09307 3.00190 A58 1.17238 0.00008 -0.00074 -0.00118 -0.00315 1.16923 A59 1.17606 -0.00005 -0.00263 -0.00105 -0.00439 1.17167 A60 1.17419 0.00005 -0.00090 -0.00140 -0.00337 1.17082 A61 1.17623 -0.00038 -0.00470 -0.00014 -0.00425 1.17198 A62 1.17518 -0.00021 -0.00307 -0.00117 -0.00452 1.17066 A63 3.24609 -0.00007 -0.05294 0.01255 -0.04830 3.19779 A64 3.34511 -0.00043 -0.12051 0.02586 -0.09580 3.24931 D1 -3.05278 0.00004 0.00732 -0.00377 0.00355 -3.04924 D2 0.11183 0.00003 0.00665 -0.00268 0.00397 0.11580 D3 -0.93434 0.00005 0.00880 -0.00432 0.00447 -0.92987 D4 2.23027 0.00004 0.00813 -0.00324 0.00489 2.23516 D5 1.14172 -0.00007 0.00524 -0.00325 0.00199 1.14371 D6 -1.97685 -0.00008 0.00457 -0.00216 0.00241 -1.97444 D7 0.01911 -0.00007 0.02353 0.00022 0.02248 0.04160 D8 -3.13572 -0.00022 0.00654 -0.00289 0.00349 -3.13223 D9 1.59899 0.00030 0.01891 -0.00357 0.01676 1.61576 D10 3.13765 -0.00005 0.02422 -0.00088 0.02208 -3.12346 D11 -0.01718 -0.00020 0.00723 -0.00399 0.00308 -0.01410 D12 -1.56565 0.00032 0.01960 -0.00467 0.01635 -1.54930 D13 3.13101 -0.00030 -0.01050 -0.00070 -0.01110 3.11991 D14 0.03236 -0.00047 -0.03455 -0.01057 -0.04498 -0.01262 D15 0.00071 -0.00017 0.00442 0.00192 0.00539 0.00610 D16 -3.09794 -0.00034 -0.01964 -0.00795 -0.02849 -3.12642 D17 -3.13540 0.00030 0.01198 0.00209 0.01427 -3.12113 D18 0.00074 0.00001 0.00458 0.00166 0.00630 0.00703 D19 -0.00482 0.00018 -0.00185 -0.00049 -0.00124 -0.00606 D20 3.13133 -0.00011 -0.00925 -0.00092 -0.00921 3.12211 D21 -1.05791 0.00055 0.00294 -0.00120 -0.00000 -1.05791 D22 2.07823 0.00026 -0.00446 -0.00163 -0.00797 2.07025 D23 -0.84535 -0.00058 -0.13405 0.02674 -0.10895 -0.95431 D24 -0.14220 -0.00030 -0.15432 0.03042 -0.12551 -0.26771 D25 0.61098 -0.00032 -0.14742 0.02629 -0.11848 0.49250 D26 1.23589 -0.00046 -0.12504 0.01976 -0.09934 1.13655 D27 -2.93451 0.00063 -0.11687 0.02289 -0.09448 -3.02899 D28 -2.23135 0.00090 -0.13714 0.02658 -0.11104 -2.34240 D29 -1.47818 0.00088 -0.13024 0.02244 -0.10401 -1.58219 D30 -0.85326 0.00074 -0.10786 0.01591 -0.08487 -0.93814 D31 0.00362 0.00009 -0.00530 -0.00262 -0.00748 -0.00386 D32 -3.12770 0.00018 0.00841 -0.00033 0.00808 -3.11961 D33 3.10309 0.00025 0.01824 0.00688 0.02563 3.12872 D34 -0.02823 0.00033 0.03195 0.00916 0.04120 0.01296 D35 1.04650 -0.00018 -0.00285 -0.00085 -0.00253 1.04397 D36 -2.08482 -0.00009 0.01086 0.00143 0.01303 -2.07178 D37 1.24153 -0.00020 -0.10639 0.02606 -0.08682 1.15471 D38 1.96529 -0.00013 -0.13663 0.03017 -0.10814 1.85715 D39 2.72076 0.00018 -0.13215 0.02717 -0.10260 2.61816 D40 -2.90699 0.00028 -0.12806 0.02424 -0.10148 -3.00846 D41 0.56284 0.00077 -0.14968 0.03338 -0.11395 0.44889 D42 -0.84864 -0.00055 -0.11820 0.02164 -0.10285 -0.95149 D43 -0.12487 -0.00048 -0.14845 0.02575 -0.12417 -0.24904 D44 0.63060 -0.00017 -0.14396 0.02275 -0.11863 0.51196 D45 1.28604 -0.00006 -0.13988 0.01981 -0.11751 1.16853 D46 -1.52733 0.00042 -0.16149 0.02895 -0.12998 -1.65730 D47 -0.00662 0.00002 0.00413 0.00231 0.00670 0.00008 D48 -3.12134 0.00004 0.00770 0.00238 0.00971 -3.11164 D49 3.12472 -0.00008 -0.00965 0.00004 -0.00888 3.11584 D50 0.01000 -0.00005 -0.00608 0.00011 -0.00588 0.00412 D51 0.00709 -0.00012 -0.00140 -0.00111 -0.00335 0.00373 D52 -3.12890 0.00017 0.00629 -0.00067 0.00488 -3.12402 D53 3.12179 -0.00015 -0.00503 -0.00118 -0.00642 3.11538 D54 -0.01419 0.00014 0.00265 -0.00074 0.00182 -0.01237 D55 -0.00099 0.00003 -0.00096 0.00031 0.00002 -0.00098 D56 -3.13258 0.00019 0.01184 -0.00180 0.01048 -3.12210 D57 3.12775 -0.00015 -0.00924 0.00027 -0.00872 3.11903 D58 -0.00384 0.00001 0.00356 -0.00183 0.00174 -0.00210 D59 0.00282 -0.00008 0.00029 -0.00026 -0.00103 0.00180 D60 3.11802 -0.00007 -0.00413 -0.00146 -0.00573 3.11229 D61 -3.12592 0.00011 0.00858 -0.00024 0.00768 -3.11824 D62 -0.01072 0.00011 0.00416 -0.00143 0.00298 -0.00775 D63 -0.81393 0.00038 -0.10706 0.01982 -0.08473 -0.89866 D64 -2.76127 -0.00024 -0.00006 -0.00129 -0.00217 -2.76344 D65 2.76093 -0.00016 -0.00046 -0.00031 -0.00116 2.75977 D66 -0.00122 0.00003 0.00127 -0.00025 0.00101 -0.00022 D67 -3.12097 0.00012 -0.00102 0.00025 -0.00099 -3.12196 D68 3.13041 -0.00013 -0.01161 0.00184 -0.00950 3.12091 D69 0.01066 -0.00005 -0.01390 0.00234 -0.01150 -0.00084 D70 -0.85432 -0.00026 -0.09604 0.01936 -0.08074 -0.93506 D71 -0.12787 0.00026 -0.12764 0.02498 -0.10151 -0.22938 D72 -2.75647 -0.00021 -0.00477 -0.00064 -0.00466 -2.76112 D73 2.76482 -0.00027 -0.00341 0.00003 -0.00228 2.76254 D74 0.00298 -0.00008 -0.00110 0.00009 -0.00165 0.00133 D75 -3.11827 0.00015 0.01195 -0.00095 0.01085 -3.10741 D76 3.12270 -0.00016 0.00125 -0.00039 0.00044 3.12314 D77 0.00145 0.00008 0.01430 -0.00143 0.01294 0.01440 D78 -0.16125 -0.00010 -0.12091 0.02729 -0.09757 -0.25882 D79 0.59201 0.00041 -0.10610 0.02333 -0.08193 0.51009 D80 2.76026 0.00025 0.00298 0.00045 0.00396 2.76422 D81 -2.75923 -0.00013 -0.00071 0.00135 0.00249 -2.75674 D82 -0.00358 0.00010 0.00050 0.00010 0.00165 -0.00193 D83 -3.11902 0.00010 0.00512 0.00131 0.00661 -3.11241 D84 3.11738 -0.00014 -0.01233 0.00123 -0.01057 3.10681 D85 0.00194 -0.00014 -0.00771 0.00243 -0.00561 -0.00367 D86 0.56909 -0.00000 -0.11066 0.02756 -0.08418 0.48491 D87 1.14187 0.00026 -0.05453 0.01797 -0.03776 1.10411 D88 -2.77601 0.00043 0.00985 0.00170 0.01162 -2.76440 D89 2.74741 0.00050 0.01060 0.00169 0.01250 2.75991 D90 1.17565 0.00024 -0.08634 0.02250 -0.06678 1.10887 D91 -1.27521 -0.00012 -0.02527 0.00616 -0.02139 -1.29659 D92 -2.77048 0.00052 0.00740 0.00025 0.00871 -2.76177 D93 2.75557 0.00016 0.00518 0.00083 0.00819 2.76376 Item Value Threshold Converged? Maximum Force 0.001379 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.550428 0.001800 NO RMS Displacement 0.122058 0.001200 NO Predicted change in Energy=-4.159996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020599 -0.312957 -0.081524 2 6 0 -0.048371 -0.068271 1.414388 3 6 0 1.244360 0.009280 2.126892 4 6 0 2.564824 -0.072213 1.577784 5 6 0 3.495309 0.081679 2.636073 6 6 0 2.764579 0.264266 3.844144 7 6 0 1.383950 0.223612 3.535891 8 1 0 0.561376 0.344066 4.221565 9 1 0 3.191484 0.434371 4.820261 10 1 0 4.569846 0.085933 2.539202 11 1 0 2.813032 -0.216431 0.538430 12 8 0 -1.103530 0.036058 2.013243 13 1 0 -1.034035 -0.250399 -0.472773 14 1 0 0.618778 0.411709 -0.590642 15 1 0 0.384448 -1.307788 -0.288763 16 6 0 3.415206 3.513864 2.623648 17 6 0 2.974867 3.338343 1.282550 18 6 0 1.554043 3.329068 1.286398 19 6 0 1.113632 3.498361 2.628438 20 6 0 2.262666 3.614471 3.457075 21 1 0 2.263135 3.727023 4.529884 22 1 0 0.088150 3.504159 2.962733 23 1 0 0.917662 3.196689 0.425406 24 1 0 3.607992 3.213505 0.418071 25 1 0 4.440954 3.543839 2.956136 26 26 0 2.274382 1.778167 2.477470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516047 0.000000 3 C 2.565357 1.478116 0.000000 4 C 3.081504 2.618301 1.432406 0.000000 5 C 4.461243 3.751356 2.308957 1.417556 0.000000 6 C 4.847811 3.731887 2.307605 2.299893 1.423636 7 C 3.917442 2.576337 1.432027 2.305679 2.299490 8 H 4.391692 2.902078 2.228499 3.343153 3.345235 9 H 5.907917 4.727503 3.350558 3.341106 2.233244 10 H 5.300896 4.755724 3.351826 2.229226 1.078903 11 H 2.902262 2.996144 2.243856 1.078268 2.225866 12 O 2.383821 1.217733 2.350792 3.695696 4.641048 13 H 1.088138 2.136840 3.466522 4.145880 5.503651 14 H 1.092312 2.166937 2.817497 2.953530 4.335325 15 H 1.093937 2.150455 2.882621 3.124848 4.490294 16 C 5.810962 5.127413 4.152283 3.831049 3.433143 17 C 4.915842 4.556574 3.845806 3.447781 3.564933 18 C 4.197029 3.758460 3.438506 3.560239 4.016924 19 C 4.812123 3.942719 3.527367 3.994851 4.164872 20 C 5.758444 4.803753 3.975391 4.149057 3.830675 21 H 6.542322 5.427120 4.542454 4.820800 4.288742 22 H 4.883616 3.895929 3.774868 4.565352 4.840332 23 H 3.668096 3.545599 3.627859 3.837557 4.608102 24 H 5.084506 5.013152 4.332884 3.637180 3.839344 25 H 6.633831 5.964760 4.837247 4.300645 3.603225 26 Fe 4.023455 3.151929 2.076731 2.077908 2.096161 6 7 8 9 10 6 C 0.000000 7 C 1.415206 0.000000 8 H 2.236720 1.077630 0.000000 9 H 1.078884 2.227377 2.698900 0.000000 10 H 2.234651 3.340999 4.354860 2.687847 0.000000 11 H 3.340832 3.349729 4.353114 4.347511 2.679722 12 O 4.285621 2.922532 2.782710 5.146373 5.697923 13 H 5.773225 4.705393 4.993550 6.807359 6.370918 14 H 4.928846 4.201088 4.813025 5.991427 5.051038 15 H 5.021682 4.239358 4.806556 6.084134 5.239980 16 C 3.531687 3.972902 4.554702 3.789254 3.618154 17 C 4.006986 4.160542 4.840294 4.582072 3.834228 18 C 4.171388 3.838360 4.302422 4.852698 4.602447 19 C 3.829221 3.408889 3.576677 4.302278 4.857782 20 C 3.409635 3.503752 3.764888 3.582460 4.314644 21 H 3.565442 3.746316 3.799401 3.433324 4.747765 22 H 4.293840 3.573457 3.434354 4.743911 5.652367 23 H 4.868057 4.328017 4.761851 5.667048 5.242460 24 H 4.598622 4.858665 5.655273 5.222676 3.899496 25 H 3.788719 4.550307 5.185652 3.834701 3.485335 26 Fe 2.097615 2.080809 2.834238 2.852286 2.852477 11 12 13 14 15 11 H 0.000000 12 O 4.192646 0.000000 13 H 3.977890 2.503430 0.000000 14 H 2.546392 3.144467 1.784397 0.000000 15 H 2.788068 3.052741 1.778771 1.761451 0.000000 16 C 4.315768 5.734694 6.599489 5.270202 6.396558 17 C 3.635426 5.298332 5.659640 4.198235 5.546694 18 C 3.836023 4.293590 4.754515 3.592907 5.034830 19 C 4.588657 4.157140 5.318194 4.487179 5.669289 20 C 4.847391 5.120641 6.422551 5.417016 6.464335 21 H 5.637812 5.593849 7.191509 6.317832 7.217904 22 H 5.210088 3.788055 5.211402 4.740389 5.815054 23 H 3.905713 4.073823 4.061806 2.979563 4.591804 24 H 3.522912 5.902473 5.860090 4.219356 5.597583 25 H 4.757632 6.628339 7.491940 6.082671 7.107945 26 Fe 2.833451 3.828935 4.874900 3.744535 4.554889 16 17 18 19 20 16 C 0.000000 17 C 1.422410 0.000000 18 C 2.299199 1.420860 0.000000 19 C 2.301631 2.302437 1.422566 0.000000 20 C 1.425859 2.304786 2.301183 1.421407 0.000000 21 H 2.237508 3.347061 3.343858 2.233638 1.078697 22 H 3.344305 3.344196 2.233741 1.078611 2.232725 23 H 3.342244 2.233126 1.078801 2.232210 3.342843 24 H 2.234267 1.078775 2.232948 3.344951 3.347570 25 H 1.078706 2.234397 3.341917 3.343729 2.236262 26 Fe 2.082184 2.086303 2.083947 2.080672 2.081291 21 22 23 24 25 21 H 0.000000 22 H 2.690017 0.000000 23 H 4.351815 2.687128 0.000000 24 H 4.356529 4.353054 2.690393 0.000000 25 H 2.693165 4.352990 4.351861 2.691601 0.000000 26 Fe 2.830295 2.827391 2.839694 2.842505 2.835622 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.056361 -1.010099 -1.048050 2 6 0 2.434107 -0.435804 0.209480 3 6 0 1.386014 0.594848 0.054286 4 6 0 0.825072 1.112390 -1.157852 5 6 0 -0.168829 2.063473 -0.815704 6 6 0 -0.236848 2.140464 0.604220 7 6 0 0.712801 1.239241 1.141595 8 1 0 0.905499 1.043445 2.183622 9 1 0 -0.916626 2.757569 1.170853 10 1 0 -0.784635 2.613841 -1.509901 11 1 0 1.101472 0.824583 -2.159567 12 8 0 2.804333 -0.794829 1.312615 13 1 0 3.735425 -1.815356 -0.775147 14 1 0 2.292876 -1.385159 -1.733300 15 1 0 3.614869 -0.231745 -1.576190 16 6 0 -2.660617 -0.249306 -0.337671 17 6 0 -1.857165 -1.053619 -1.192538 18 6 0 -1.002201 -1.841328 -0.375596 19 6 0 -1.274875 -1.525713 0.984452 20 6 0 -2.301170 -0.542639 1.010596 21 1 0 -2.712978 -0.077894 1.892647 22 1 0 -0.768455 -1.936022 1.843862 23 1 0 -0.260381 -2.542808 -0.724081 24 1 0 -1.878689 -1.050814 -2.271094 25 1 0 -3.397641 0.472367 -0.653250 26 26 0 -0.647742 0.182122 -0.025103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1210107 0.6212408 0.5367608 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1252.8922725413 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.04D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999785 -0.018162 -0.009961 0.000600 Ang= -2.37 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) = -1803.60889622 A.U. after 18 cycles NFock= 18 Conv=0.64D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030881 0.000007277 0.000003250 2 6 -0.000140303 -0.000138729 0.000094451 3 6 -0.000537277 0.000145469 0.001342424 4 6 0.001875456 -0.000062197 -0.002239179 5 6 0.000427818 0.000475832 -0.000558521 6 6 -0.000483699 0.000385973 0.000021401 7 6 -0.001511693 0.000469942 0.000429906 8 1 -0.000096574 0.000033571 0.000005449 9 1 -0.000077604 0.000007827 -0.000013912 10 1 -0.000034485 0.000025721 -0.000136955 11 1 0.000256654 -0.000086808 -0.000078059 12 8 -0.000038420 0.000068260 0.000099883 13 1 -0.000010909 0.000003508 -0.000039256 14 1 0.000063288 -0.000002009 -0.000028467 15 1 0.000028000 0.000004190 -0.000020998 16 6 -0.000162384 0.000163355 0.001707389 17 6 0.000721190 0.000051789 -0.000457914 18 6 -0.000839826 -0.000303602 -0.000746640 19 6 -0.001218487 0.000069528 0.001344565 20 6 0.001905264 -0.000127799 -0.001870941 21 1 0.000038842 0.000029226 -0.000063399 22 1 -0.000079844 -0.000102009 -0.000203845 23 1 -0.000053530 -0.000004220 0.000010559 24 1 0.000052083 -0.000003459 0.000047805 25 1 0.000065774 -0.000018560 -0.000071977 26 26 -0.000180216 -0.001092076 0.001422981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239179 RMS 0.000655007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464931 RMS 0.000272969 Search for a local minimum. Step number 27 out of a maximum of 156 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 13 14 15 16 17 18 19 20 21 22 23 24 26 27 DE= 2.04D-04 DEPred=-4.16D-04 R=-4.91D-01 Trust test=-4.91D-01 RLast= 5.77D-01 DXMaxT set to 2.92D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 0 1 0 1 0 Eigenvalues --- -0.00306 0.00014 0.00232 0.00296 0.00803 Eigenvalues --- 0.01500 0.01788 0.01794 0.01901 0.02844 Eigenvalues --- 0.03007 0.03185 0.03264 0.03487 0.03596 Eigenvalues --- 0.03653 0.03803 0.03862 0.04075 0.04239 Eigenvalues --- 0.04765 0.04968 0.05209 0.05699 0.05908 Eigenvalues --- 0.06541 0.06782 0.07218 0.07283 0.07875 Eigenvalues --- 0.11414 0.11805 0.12963 0.14255 0.15247 Eigenvalues --- 0.15891 0.15968 0.15998 0.16020 0.16399 Eigenvalues --- 0.16609 0.17524 0.18996 0.22855 0.24042 Eigenvalues --- 0.25002 0.26318 0.27272 0.28623 0.31570 Eigenvalues --- 0.31976 0.33594 0.34749 0.34824 0.34845 Eigenvalues --- 0.35190 0.35995 0.36117 0.36150 0.36152 Eigenvalues --- 0.36152 0.36153 0.36158 0.36164 0.36179 Eigenvalues --- 0.36215 0.36767 0.38715 0.41422 0.48876 Eigenvalues --- 0.59611 0.83595 Use linear search instead of GDIIS. RFO step: Lambda=-3.11224863D-03 EMin=-3.05900976D-03 I= 1 Eig= -3.06D-03 Dot1= 2.37D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.37D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.19D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08851581 RMS(Int)= 0.00952788 Iteration 2 RMS(Cart)= 0.02102102 RMS(Int)= 0.00338599 Iteration 3 RMS(Cart)= 0.00107673 RMS(Int)= 0.00330995 Iteration 4 RMS(Cart)= 0.00002831 RMS(Int)= 0.00330990 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00330990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86491 0.00008 0.00000 -0.01830 -0.01830 2.84661 R2 2.05628 0.00002 0.00000 -0.00226 -0.00226 2.05402 R3 2.06417 0.00005 0.00000 -0.00390 -0.00390 2.06027 R4 2.06724 0.00001 0.00000 -0.00169 -0.00169 2.06555 R5 2.79323 0.00001 0.00000 -0.03151 -0.03151 2.76173 R6 2.30118 0.00009 0.00000 -0.01782 -0.01782 2.28337 R7 2.70685 0.00146 0.00000 0.02109 0.02107 2.72793 R8 2.70614 -0.00009 0.00000 -0.04216 -0.04040 2.66574 R9 3.92445 -0.00007 0.00000 0.03082 0.02918 3.95363 R10 2.67879 -0.00023 0.00000 0.00354 0.00227 2.68106 R11 2.03763 0.00015 0.00000 0.00639 0.00639 2.04403 R12 3.92668 0.00008 0.00000 0.03013 0.03234 3.95902 R13 2.69028 0.00077 0.00000 0.01567 0.01411 2.70439 R14 2.03883 -0.00002 0.00000 -0.00007 -0.00007 2.03876 R15 2.67435 -0.00003 0.00000 -0.00451 -0.00423 2.67012 R16 2.03879 -0.00004 0.00000 0.00295 0.00295 2.04174 R17 2.03643 0.00008 0.00000 0.00103 0.00103 2.03746 R18 2.68797 0.00056 0.00000 0.03801 0.04021 2.72817 R19 2.69448 -0.00070 0.00000 0.00643 0.01388 2.70836 R20 2.03846 0.00004 0.00000 -0.00058 -0.00058 2.03788 R21 3.93476 0.00006 0.00000 -0.03408 -0.03971 3.89505 R22 2.68504 0.00089 0.00000 0.02732 0.02477 2.70981 R23 2.03859 -0.00001 0.00000 0.00015 0.00015 2.03874 R24 3.94254 0.00003 0.00000 0.00880 0.01020 3.95274 R25 2.68826 0.00070 0.00000 0.02193 0.02061 2.70887 R26 2.03864 0.00002 0.00000 0.00111 0.00111 2.03975 R27 3.93809 -0.00001 0.00000 0.03429 0.03757 3.97566 R28 2.68607 0.00061 0.00000 0.02307 0.02717 2.71325 R29 2.03828 0.00001 0.00000 0.00012 0.00012 2.03840 R30 3.93190 -0.00006 0.00000 0.00651 0.00407 3.93597 R31 2.03844 -0.00006 0.00000 -0.00169 -0.00169 2.03675 R32 3.93307 -0.00044 0.00000 -0.02569 -0.02925 3.90382 A1 1.90545 0.00005 0.00000 -0.01899 -0.01906 1.88639 A2 1.94287 -0.00000 0.00000 -0.00297 -0.00301 1.93986 A3 1.91823 0.00001 0.00000 -0.00114 -0.00116 1.91707 A4 1.91711 -0.00001 0.00000 0.00359 0.00349 1.92060 A5 1.90606 -0.00001 0.00000 0.00763 0.00759 1.91364 A6 1.87370 -0.00004 0.00000 0.01269 0.01268 1.88638 A7 2.05791 -0.00021 0.00000 0.01489 0.01485 2.07276 A8 2.11174 0.00019 0.00000 -0.00376 -0.00379 2.10795 A9 2.11329 0.00002 0.00000 -0.01147 -0.01150 2.10178 A10 2.23758 0.00006 0.00000 -0.05334 -0.04733 2.19025 A11 2.17413 -0.00038 0.00000 0.01383 0.01305 2.18718 A12 2.16499 0.00052 0.00000 0.05596 0.05566 2.22065 A13 1.87113 0.00033 0.00000 0.04016 0.03463 1.90576 A14 1.22183 -0.00029 0.00000 -0.01698 -0.01799 1.20384 A15 1.88887 -0.00038 0.00000 -0.02722 -0.02199 1.86688 A16 2.20102 0.00018 0.00000 0.01490 0.00950 2.21051 A17 2.19326 0.00020 0.00000 0.01172 0.00947 2.20273 A18 1.23643 -0.00072 0.00000 -0.04022 -0.03747 1.19897 A19 2.17564 0.00055 0.00000 -0.03003 -0.03025 2.14539 A20 1.88653 -0.00004 0.00000 -0.00920 -0.01118 1.87536 A21 2.19832 -0.00011 0.00000 0.00955 0.01049 2.20881 A22 2.19801 0.00015 0.00000 -0.00071 0.00023 2.19825 A23 1.88833 0.00041 0.00000 0.02187 0.02143 1.90976 A24 2.19552 -0.00014 0.00000 -0.00715 -0.00692 2.18860 A25 2.19891 -0.00028 0.00000 -0.01466 -0.01446 2.18446 A26 1.88989 -0.00032 0.00000 -0.02568 -0.02302 1.86688 A27 2.17532 0.00010 0.00000 0.02511 0.02375 2.19907 A28 2.21788 0.00021 0.00000 0.00071 -0.00065 2.21724 A29 1.88554 0.00004 0.00000 -0.00035 0.00345 1.88898 A30 2.19989 -0.00006 0.00000 -0.00683 -0.00569 2.19420 A31 2.19754 0.00002 0.00000 0.00749 0.00242 2.19996 A32 2.17220 0.00013 0.00000 0.00404 0.00308 2.17528 A33 1.88369 -0.00006 0.00000 -0.00675 -0.00706 1.87664 A34 2.19955 0.00010 0.00000 -0.00248 -0.00207 2.19748 A35 2.19974 -0.00005 0.00000 0.00926 0.00916 2.20890 A36 2.17667 0.00012 0.00000 0.01153 0.01277 2.18944 A37 1.88742 -0.00017 0.00000 0.00307 0.00225 1.88967 A38 2.20002 0.00017 0.00000 -0.00800 -0.00737 2.19265 A39 2.19555 -0.00000 0.00000 0.00505 0.00522 2.20078 A40 2.17576 0.00011 0.00000 0.02761 0.02963 2.20539 A41 1.88539 -0.00030 0.00000 -0.00393 0.00259 1.88798 A42 2.19860 -0.00002 0.00000 -0.00705 -0.00564 2.19296 A43 2.19869 0.00032 0.00000 0.01182 0.00353 2.20221 A44 2.16196 0.00008 0.00000 0.02669 0.02651 2.18847 A45 1.88274 0.00049 0.00000 0.00794 -0.00129 1.88145 A46 2.19979 -0.00033 0.00000 0.01996 0.02244 2.22222 A47 2.20020 -0.00016 0.00000 -0.02836 -0.02160 2.17860 A48 2.16537 -0.00001 0.00000 -0.00946 -0.00866 2.15672 A49 2.35577 0.00013 0.00000 0.04701 0.05013 2.40590 A50 1.94547 -0.00023 0.00000 0.02156 0.02586 1.97133 A51 2.02612 -0.00037 0.00000 -0.02690 -0.02447 2.00164 A52 2.54663 -0.00017 0.00000 -0.05302 -0.05708 2.48955 A53 2.34079 -0.00009 0.00000 0.03288 0.03944 2.38023 A54 1.95090 -0.00016 0.00000 -0.02988 -0.01970 1.93120 A55 2.05282 -0.00014 0.00000 -0.07663 -0.06810 1.98472 A56 2.57851 0.00003 0.00000 -0.09230 -0.08954 2.48897 A57 3.00190 -0.00026 0.00000 0.07901 0.07797 3.07986 A58 1.16923 0.00032 0.00000 0.01280 0.01280 1.18203 A59 1.17167 0.00021 0.00000 0.01577 0.01558 1.18725 A60 1.17082 0.00031 0.00000 0.01104 0.00988 1.18070 A61 1.17198 0.00005 0.00000 0.01362 0.01827 1.19025 A62 1.17066 0.00025 0.00000 0.00775 0.01153 1.18219 A63 3.19779 -0.00016 0.00000 -0.01113 -0.00889 3.18890 A64 3.24931 -0.00036 0.00000 -0.06890 -0.07227 3.17704 D1 -3.04924 0.00002 0.00000 -0.01380 -0.01383 -3.06307 D2 0.11580 -0.00001 0.00000 0.00242 0.00242 0.11822 D3 -0.92987 0.00005 0.00000 -0.02394 -0.02392 -0.95379 D4 2.23516 0.00002 0.00000 -0.00772 -0.00767 2.22749 D5 1.14371 0.00000 0.00000 -0.01076 -0.01079 1.13292 D6 -1.97444 -0.00003 0.00000 0.00546 0.00546 -1.96898 D7 0.04160 -0.00007 0.00000 0.00485 0.00400 0.04559 D8 -3.13223 -0.00013 0.00000 0.03531 0.03517 -3.09706 D9 1.61576 0.00017 0.00000 0.01247 0.01341 1.62917 D10 -3.12346 -0.00003 0.00000 -0.01127 -0.01209 -3.13555 D11 -0.01410 -0.00009 0.00000 0.01918 0.01908 0.00498 D12 -1.54930 0.00021 0.00000 -0.00365 -0.00268 -1.55197 D13 3.11991 -0.00023 0.00000 0.03858 0.03711 -3.12616 D14 -0.01262 0.00004 0.00000 0.10812 0.10832 0.09571 D15 0.00610 -0.00017 0.00000 0.01241 0.01025 0.01635 D16 -3.12642 0.00011 0.00000 0.08195 0.08146 -3.04497 D17 -3.12113 0.00016 0.00000 -0.02978 -0.02995 3.13210 D18 0.00703 -0.00005 0.00000 -0.01897 -0.01955 -0.01251 D19 -0.00606 0.00011 0.00000 -0.00617 -0.00435 -0.01040 D20 3.12211 -0.00011 0.00000 0.00464 0.00605 3.12816 D21 -1.05791 0.00065 0.00000 0.02766 0.02695 -1.03096 D22 2.07025 0.00043 0.00000 0.03847 0.03735 2.10761 D23 -0.95431 0.00005 0.00000 -0.07881 -0.07907 -1.03338 D24 -0.26771 0.00007 0.00000 -0.07807 -0.07744 -0.34515 D25 0.49250 0.00020 0.00000 -0.07078 -0.07120 0.42129 D26 1.13655 0.00016 0.00000 -0.04130 -0.03468 1.10187 D27 -3.02899 0.00069 0.00000 -0.08341 -0.08242 -3.11141 D28 -2.34240 0.00072 0.00000 -0.08267 -0.08079 -2.42319 D29 -1.58219 0.00085 0.00000 -0.07537 -0.07456 -1.65674 D30 -0.93814 0.00081 0.00000 -0.04590 -0.03803 -0.97616 D31 -0.00386 0.00016 0.00000 -0.01378 -0.01178 -0.01564 D32 -3.11961 0.00022 0.00000 0.00121 0.00269 -3.11693 D33 3.12872 -0.00011 0.00000 -0.08291 -0.08258 3.04614 D34 0.01296 -0.00005 0.00000 -0.06792 -0.06811 -0.05515 D35 1.04397 -0.00034 0.00000 -0.02075 -0.02143 1.02254 D36 -2.07178 -0.00028 0.00000 -0.00577 -0.00696 -2.07875 D37 1.15471 -0.00041 0.00000 -0.07760 -0.08363 1.07107 D38 1.85715 -0.00032 0.00000 -0.10696 -0.10884 1.74831 D39 2.61816 -0.00011 0.00000 -0.11553 -0.11589 2.50227 D40 -3.00846 0.00003 0.00000 -0.14698 -0.13269 -3.14115 D41 0.44889 0.00026 0.00000 0.06826 0.07214 0.52103 D42 -0.95149 -0.00022 0.00000 -0.06763 -0.07511 -1.02659 D43 -0.24904 -0.00013 0.00000 -0.09699 -0.10032 -0.34936 D44 0.51196 0.00008 0.00000 -0.10555 -0.10737 0.40460 D45 1.16853 0.00022 0.00000 -0.13701 -0.12416 1.04437 D46 -1.65730 0.00045 0.00000 0.07823 0.08066 -1.57664 D47 0.00008 -0.00009 0.00000 0.01007 0.00955 0.00963 D48 -3.11164 0.00002 0.00000 0.00841 0.00772 -3.10391 D49 3.11584 -0.00015 0.00000 -0.00472 -0.00461 3.11123 D50 0.00412 -0.00004 0.00000 -0.00638 -0.00644 -0.00231 D51 0.00373 -0.00001 0.00000 -0.00238 -0.00321 0.00053 D52 -3.12402 0.00021 0.00000 -0.01376 -0.01398 -3.13800 D53 3.11538 -0.00013 0.00000 -0.00055 -0.00123 3.11415 D54 -0.01237 0.00010 0.00000 -0.01194 -0.01201 -0.02438 D55 -0.00098 0.00002 0.00000 -0.00394 -0.00159 -0.00256 D56 -3.12210 0.00008 0.00000 -0.00537 -0.00324 -3.12534 D57 3.11903 -0.00005 0.00000 0.01102 0.01092 3.12995 D58 -0.00210 0.00000 0.00000 0.00959 0.00927 0.00717 D59 0.00180 -0.00006 0.00000 0.01016 0.00580 0.00759 D60 3.11229 -0.00002 0.00000 -0.00597 -0.00742 3.10487 D61 -3.11824 0.00002 0.00000 -0.00455 -0.00663 -3.12488 D62 -0.00775 0.00006 0.00000 -0.02068 -0.01985 -0.02760 D63 -0.89866 0.00014 0.00000 -0.09655 -0.08928 -0.98793 D64 -2.76344 0.00003 0.00000 0.00443 0.00315 -2.76029 D65 2.75977 -0.00009 0.00000 0.00691 0.00605 2.76582 D66 -0.00022 0.00002 0.00000 -0.00377 -0.00326 -0.00347 D67 -3.12196 0.00005 0.00000 -0.01004 -0.01024 -3.13220 D68 3.12091 -0.00003 0.00000 -0.00252 -0.00176 3.11915 D69 -0.00084 -0.00001 0.00000 -0.00879 -0.00874 -0.00958 D70 -0.93506 -0.00024 0.00000 -0.04294 -0.04198 -0.97704 D71 -0.22938 0.00011 0.00000 -0.10110 -0.10007 -0.32945 D72 -2.76112 0.00003 0.00000 -0.00652 -0.00715 -2.76827 D73 2.76254 -0.00014 0.00000 -0.01117 -0.01301 2.74954 D74 0.00133 -0.00006 0.00000 0.01006 0.00687 0.00820 D75 -3.10741 0.00005 0.00000 -0.01738 -0.01753 -3.12494 D76 3.12314 -0.00008 0.00000 0.01612 0.01371 3.13685 D77 0.01440 0.00002 0.00000 -0.01132 -0.01069 0.00371 D78 -0.25882 -0.00023 0.00000 -0.06541 -0.06557 -0.32439 D79 0.51009 0.00013 0.00000 -0.05983 -0.06482 0.44526 D80 2.76422 0.00015 0.00000 -0.00898 -0.00789 2.75633 D81 -2.75674 -0.00011 0.00000 -0.00446 -0.00075 -2.75749 D82 -0.00193 0.00007 0.00000 -0.01248 -0.00782 -0.00974 D83 -3.11241 0.00004 0.00000 0.00257 0.00401 -3.10841 D84 3.10681 -0.00004 0.00000 0.01452 0.01652 3.12334 D85 -0.00367 -0.00008 0.00000 0.02956 0.02835 0.02468 D86 0.48491 -0.00022 0.00000 -0.07144 -0.07087 0.41404 D87 1.10411 -0.00010 0.00000 0.00095 -0.01420 1.08991 D88 -2.76440 0.00014 0.00000 -0.00255 0.00140 -2.76300 D89 2.75991 0.00007 0.00000 -0.01183 -0.00912 2.75079 D90 1.10887 0.00001 0.00000 -0.09623 -0.10150 1.00737 D91 -1.29659 -0.00028 0.00000 -0.24251 -0.24461 -1.54120 D92 -2.76177 0.00021 0.00000 -0.02997 -0.02938 -2.79115 D93 2.76376 -0.00000 0.00000 -0.03012 -0.02691 2.73685 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.470343 0.001800 NO RMS Displacement 0.110007 0.001200 NO Predicted change in Energy=-7.482706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089937 -0.396996 -0.014336 2 6 0 -0.069622 -0.112029 1.464686 3 6 0 1.220875 0.025607 2.136616 4 6 0 2.511604 -0.035540 1.493080 5 6 0 3.488767 0.124161 2.509210 6 6 0 2.794622 0.300941 3.748147 7 6 0 1.401662 0.240801 3.518982 8 1 0 0.617871 0.341855 4.252415 9 1 0 3.260345 0.480740 4.706340 10 1 0 4.558756 0.149546 2.373451 11 1 0 2.700585 -0.106936 0.430461 12 8 0 -1.098231 -0.039252 2.094502 13 1 0 -1.124960 -0.384938 -0.346041 14 1 0 0.487834 0.345088 -0.565815 15 1 0 0.346806 -1.379947 -0.208775 16 6 0 3.418521 3.489932 2.772914 17 6 0 3.114358 3.352117 1.368378 18 6 0 1.687057 3.372172 1.231708 19 6 0 1.112586 3.516030 2.537130 20 6 0 2.182763 3.597197 3.490871 21 1 0 2.051711 3.679788 4.557483 22 1 0 0.057600 3.548473 2.759599 23 1 0 1.142877 3.281079 0.303994 24 1 0 3.834493 3.236222 0.573455 25 1 0 4.406503 3.500662 3.205030 26 26 0 2.282693 1.793631 2.488496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506362 0.000000 3 C 2.554098 1.461443 0.000000 4 C 3.028361 2.582515 1.443557 0.000000 5 C 4.409876 3.716039 2.300407 1.418757 0.000000 6 C 4.792085 3.686276 2.269255 2.297530 1.431102 7 C 3.887929 2.551332 1.410648 2.326502 2.321476 8 H 4.387717 2.906904 2.222663 3.367874 3.365739 9 H 5.854878 4.684909 3.312109 3.339491 2.237567 10 H 5.254577 4.723998 3.348567 2.236099 1.078866 11 H 2.840598 2.956974 2.262316 1.081652 2.235135 12 O 2.364706 1.208305 2.320395 3.659594 4.608605 13 H 1.086943 2.113516 3.440214 4.090115 5.449597 14 H 1.090246 2.154681 2.818254 2.911971 4.302347 15 H 1.093043 2.140444 2.870616 3.064325 4.418336 16 C 5.931799 5.181961 4.151634 3.858682 3.376816 17 C 5.122036 4.706093 3.903989 3.443121 3.444036 18 C 4.349364 3.908946 3.497954 3.515778 3.927817 19 C 4.823673 3.963656 3.514995 3.957391 4.141472 20 C 5.779725 4.789261 3.938970 4.158856 3.838136 21 H 6.489094 5.333228 4.461381 4.837946 4.347762 22 H 4.825268 3.884876 3.761901 4.524528 4.854021 23 H 3.892223 3.785570 3.736667 3.779855 4.509136 24 H 5.380235 5.219884 4.425214 3.646941 3.681249 25 H 6.765651 6.009661 4.833812 4.361897 3.567516 26 Fe 4.085632 3.195796 2.092173 2.095023 2.059654 6 7 8 9 10 6 C 0.000000 7 C 1.412965 0.000000 8 H 2.234772 1.078176 0.000000 9 H 1.080444 2.218579 2.684773 0.000000 10 H 2.241624 3.359734 4.370133 2.690340 0.000000 11 H 3.343986 3.368543 4.375665 4.352221 2.700702 12 O 4.243181 2.890855 2.783315 5.107767 5.667006 13 H 5.709284 4.659804 4.971065 6.745876 6.323443 14 H 4.892187 4.187067 4.819986 5.958259 5.024931 15 H 4.947162 4.199490 4.789602 6.009095 5.171823 16 C 3.392638 3.896304 4.465753 3.580278 3.552166 17 C 3.882680 4.151953 4.859197 4.405463 3.654164 18 C 4.122090 3.888259 4.410290 4.786302 4.464924 19 C 3.825258 3.431432 3.641749 4.304802 4.820383 20 C 3.362419 3.446201 3.691353 3.514378 4.333620 21 H 3.552963 3.650709 3.645649 3.422990 4.849523 22 H 4.360617 3.650186 3.581174 4.843383 5.653514 23 H 4.844757 4.432427 4.950222 5.630827 5.075172 24 H 4.447007 4.854621 5.679680 5.000306 3.645834 25 H 3.623720 4.444584 5.042699 3.561957 3.456108 26 Fe 2.019138 2.061407 2.826782 2.756505 2.810109 11 12 13 14 15 11 H 0.000000 12 O 4.147845 0.000000 13 H 3.913443 2.465048 0.000000 14 H 2.468433 3.120994 1.783912 0.000000 15 H 2.751264 3.031613 1.781847 1.767232 0.000000 16 C 4.352007 5.772038 6.736892 5.442985 6.483950 17 C 3.607761 5.456605 5.905643 4.436435 5.704312 18 C 3.711257 4.487768 4.951021 3.719202 5.143335 19 C 4.481705 4.209948 5.341989 4.480342 5.665422 20 C 4.832685 5.092988 6.443626 5.468610 6.467617 21 H 5.638494 5.460738 7.117428 6.309843 7.157152 22 H 5.076639 3.827541 5.149288 4.637365 5.760573 23 H 3.731098 4.387833 4.359508 3.131404 4.756240 24 H 3.533114 6.113434 6.209223 4.566917 5.838224 25 H 4.860365 6.638250 7.635776 6.287519 7.208019 26 Fe 2.832365 3.865920 4.938913 3.827351 4.592877 16 17 18 19 20 16 C 0.000000 17 C 1.443686 0.000000 18 C 2.321023 1.433969 0.000000 19 C 2.318104 2.323777 1.433471 0.000000 20 C 1.433201 2.330860 2.323828 1.435788 0.000000 21 H 2.255859 3.377422 3.359818 2.233964 1.077802 22 H 3.361457 3.364197 2.240684 1.078676 2.247988 23 H 3.364185 2.241583 1.079390 2.245666 3.367117 24 H 2.252780 1.078855 2.250169 3.367950 3.371917 25 H 1.078401 2.250555 3.362424 3.360984 2.244113 26 Fe 2.061173 2.091700 2.103827 2.082828 2.065815 21 22 23 24 25 21 H 0.000000 22 H 2.688142 0.000000 23 H 4.367735 2.698022 0.000000 24 H 4.387201 4.375117 2.705442 0.000000 25 H 2.721444 4.371916 4.372125 2.705977 0.000000 26 Fe 2.809207 2.846753 2.878146 2.855964 2.817436 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.123903 -0.945955 -1.046717 2 6 0 2.469229 -0.424151 0.205580 3 6 0 1.395086 0.558871 0.080273 4 6 0 0.851539 1.052520 -1.162597 5 6 0 -0.150732 1.999605 -0.828903 6 6 0 -0.225321 2.060459 0.598958 7 6 0 0.723935 1.175140 1.157165 8 1 0 0.906723 0.994882 2.204332 9 1 0 -0.918071 2.667072 1.164182 10 1 0 -0.773671 2.546309 -1.519565 11 1 0 1.100245 0.709191 -2.157705 12 8 0 2.850460 -0.778221 1.296129 13 1 0 3.833998 -1.717285 -0.759904 14 1 0 2.384778 -1.355941 -1.735370 15 1 0 3.649123 -0.134228 -1.556604 16 6 0 -2.689372 -0.133744 -0.190924 17 6 0 -1.995133 -0.883776 -1.210587 18 6 0 -1.111807 -1.798421 -0.547695 19 6 0 -1.253230 -1.614352 0.866857 20 6 0 -2.234859 -0.590429 1.089280 21 1 0 -2.527899 -0.218619 2.057547 22 1 0 -0.707574 -2.149446 1.628091 23 1 0 -0.446736 -2.495084 -1.034956 24 1 0 -2.110697 -0.760072 -2.276078 25 1 0 -3.417352 0.642351 -0.366058 26 26 0 -0.661384 0.183155 -0.003119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1611004 0.6045512 0.5340797 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1254.3547707790 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.90D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999845 -0.016293 -0.005932 0.003191 Ang= -2.02 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) = -1803.60487377 A.U. after 17 cycles NFock= 17 Conv=0.60D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000955831 -0.000272783 -0.002379011 2 6 0.002591515 0.000182332 -0.003639999 3 6 0.006964347 -0.000779447 -0.019379123 4 6 -0.000420317 0.004548308 0.009844993 5 6 -0.001737934 -0.001693050 0.002307388 6 6 0.011731045 -0.005060770 0.012609373 7 6 0.004773800 -0.001549227 0.008480851 8 1 -0.000190749 -0.000322972 -0.001320915 9 1 0.000470869 -0.001746339 -0.000603409 10 1 -0.000175808 -0.000146923 0.000045710 11 1 -0.000867007 -0.001962977 0.002884352 12 8 -0.016670746 0.001183450 0.008363352 13 1 -0.000282886 -0.000490722 -0.001838480 14 1 0.000789639 0.000109442 -0.001578824 15 1 0.000258256 0.000003901 -0.001083945 16 6 -0.006800754 0.001730146 -0.007022901 17 6 -0.009192344 0.002372816 0.015735174 18 6 0.008126986 0.000803993 0.009313889 19 6 0.010586878 0.001451398 -0.001884399 20 6 -0.002580095 -0.000403826 -0.012230123 21 1 0.001994549 0.000774962 0.000620922 22 1 0.000154577 -0.001050736 0.000421295 23 1 -0.000316690 -0.001081914 0.000780656 24 1 -0.000492964 -0.000550923 0.000142282 25 1 0.000162137 -0.000134114 0.000114189 26 26 -0.007920474 0.004085975 -0.018703296 ------------------------------------------------------------------- Cartesian Forces: Max 0.019379123 RMS 0.005858765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018621670 RMS 0.003465648 Search for a local minimum. Step number 28 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 27 28 26 ITU= 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00231 0.00260 0.00297 0.01549 Eigenvalues --- 0.01761 0.01792 0.01797 0.02416 0.02991 Eigenvalues --- 0.03108 0.03187 0.03269 0.03594 0.03632 Eigenvalues --- 0.03702 0.03824 0.03945 0.04110 0.04363 Eigenvalues --- 0.04795 0.04861 0.05255 0.05678 0.05785 Eigenvalues --- 0.06485 0.07085 0.07326 0.07787 0.10124 Eigenvalues --- 0.11502 0.11754 0.12995 0.14345 0.15808 Eigenvalues --- 0.15898 0.15976 0.16001 0.16061 0.16429 Eigenvalues --- 0.17389 0.18667 0.19479 0.22918 0.24427 Eigenvalues --- 0.24990 0.26229 0.28618 0.31511 0.31865 Eigenvalues --- 0.33089 0.33641 0.34802 0.34825 0.34855 Eigenvalues --- 0.35865 0.36106 0.36148 0.36151 0.36152 Eigenvalues --- 0.36152 0.36156 0.36159 0.36176 0.36207 Eigenvalues --- 0.36550 0.37160 0.38852 0.41334 0.53254 Eigenvalues --- 0.69829 0.87090 RFO step: Lambda=-6.94856498D-03 EMin= 2.51909463D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04800812 RMS(Int)= 0.00068084 Iteration 2 RMS(Cart)= 0.00086932 RMS(Int)= 0.00026582 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00026582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84661 0.00688 0.00000 0.01704 0.01704 2.86365 R2 2.05402 0.00082 0.00000 0.00214 0.00214 2.05616 R3 2.06027 0.00129 0.00000 0.00375 0.00375 2.06401 R4 2.06555 0.00029 0.00000 0.00152 0.00152 2.06707 R5 2.76173 0.01352 0.00000 0.02979 0.02979 2.79151 R6 2.28337 0.01862 0.00000 0.01665 0.01665 2.30002 R7 2.72793 -0.00238 0.00000 -0.01320 -0.01310 2.71482 R8 2.66574 0.01474 0.00000 0.03602 0.03615 2.70189 R9 3.95363 -0.00059 0.00000 -0.02694 -0.02754 3.92609 R10 2.68106 0.00546 0.00000 -0.00104 -0.00095 2.68011 R11 2.04403 -0.00286 0.00000 -0.00583 -0.00583 2.03819 R12 3.95902 -0.00263 0.00000 -0.03164 -0.03086 3.92816 R13 2.70439 0.00258 0.00000 -0.00927 -0.00957 2.69482 R14 2.03876 -0.00018 0.00000 0.00005 0.00005 2.03881 R15 2.67012 0.01010 0.00000 0.00527 0.00498 2.67510 R16 2.04174 -0.00062 0.00000 -0.00265 -0.00265 2.03909 R17 2.03746 -0.00079 0.00000 -0.00096 -0.00096 2.03650 R18 2.72817 -0.01062 0.00000 -0.03497 -0.03478 2.69339 R19 2.70836 -0.00764 0.00000 -0.01780 -0.01746 2.69090 R20 2.03788 0.00019 0.00000 0.00057 0.00057 2.03845 R21 3.89505 0.00194 0.00000 0.03641 0.03602 3.93108 R22 2.70981 -0.00793 0.00000 -0.02051 -0.02069 2.68911 R23 2.03874 -0.00037 0.00000 -0.00015 -0.00015 2.03859 R24 3.95274 -0.00316 0.00000 -0.01135 -0.01107 3.94167 R25 2.70887 -0.00742 0.00000 -0.01609 -0.01614 2.69272 R26 2.03975 -0.00042 0.00000 -0.00103 -0.00103 2.03872 R27 3.97566 -0.00368 0.00000 -0.03469 -0.03461 3.94104 R28 2.71325 -0.00763 0.00000 -0.02373 -0.02336 2.68988 R29 2.03840 -0.00010 0.00000 -0.00019 -0.00019 2.03821 R30 3.93597 -0.00128 0.00000 -0.00280 -0.00296 3.93301 R31 2.03675 0.00043 0.00000 0.00161 0.00161 2.03836 R32 3.90382 0.00089 0.00000 0.02923 0.02899 3.93282 A1 1.88639 0.00224 0.00000 0.01766 0.01760 1.90399 A2 1.93986 0.00098 0.00000 0.00275 0.00271 1.94257 A3 1.91707 0.00074 0.00000 0.00104 0.00102 1.91809 A4 1.92060 -0.00127 0.00000 -0.00352 -0.00359 1.91701 A5 1.91364 -0.00132 0.00000 -0.00665 -0.00669 1.90695 A6 1.88638 -0.00142 0.00000 -0.01149 -0.01150 1.87488 A7 2.07276 -0.00218 0.00000 -0.01401 -0.01403 2.05873 A8 2.10795 -0.00066 0.00000 0.00389 0.00387 2.11182 A9 2.10178 0.00285 0.00000 0.01055 0.01053 2.11231 A10 2.19025 0.00452 0.00000 0.04141 0.04191 2.23216 A11 2.18718 0.00030 0.00000 -0.01383 -0.01422 2.17296 A12 2.22065 -0.00677 0.00000 -0.04240 -0.04208 2.17857 A13 1.90576 -0.00482 0.00000 -0.02759 -0.02783 1.87792 A14 1.20384 0.00540 0.00000 0.01597 0.01613 1.21997 A15 1.86688 0.00387 0.00000 0.01607 0.01618 1.88305 A16 2.21051 -0.00180 0.00000 -0.00650 -0.00678 2.20373 A17 2.20273 -0.00186 0.00000 -0.00588 -0.00682 2.19591 A18 1.19897 0.00942 0.00000 0.03069 0.03090 1.22987 A19 2.14539 -0.00604 0.00000 0.01586 0.01603 2.16142 A20 1.87536 0.00355 0.00000 0.01103 0.01115 1.88650 A21 2.20881 -0.00177 0.00000 -0.01012 -0.01021 2.19860 A22 2.19825 -0.00168 0.00000 -0.00045 -0.00054 2.19771 A23 1.90976 -0.00558 0.00000 -0.01775 -0.01797 1.89179 A24 2.18860 0.00201 0.00000 0.00516 0.00527 2.19387 A25 2.18446 0.00358 0.00000 0.01254 0.01265 2.19711 A26 1.86688 0.00300 0.00000 0.01841 0.01859 1.88547 A27 2.19907 -0.00264 0.00000 -0.02110 -0.02119 2.17788 A28 2.21724 -0.00035 0.00000 0.00267 0.00257 2.21981 A29 1.88898 -0.00131 0.00000 -0.00431 -0.00411 1.88488 A30 2.19420 0.00134 0.00000 0.00474 0.00482 2.19903 A31 2.19996 -0.00003 0.00000 -0.00051 -0.00084 2.19912 A32 2.17528 -0.00069 0.00000 -0.00248 -0.00243 2.17285 A33 1.87664 0.00201 0.00000 0.00703 0.00710 1.88374 A34 2.19748 -0.00161 0.00000 0.00011 0.00015 2.19763 A35 2.20890 -0.00040 0.00000 -0.00726 -0.00739 2.20151 A36 2.18944 -0.00242 0.00000 -0.01561 -0.01567 2.17377 A37 1.88967 -0.00091 0.00000 -0.00297 -0.00308 1.88659 A38 2.19265 0.00090 0.00000 0.00534 0.00539 2.19805 A39 2.20078 0.00001 0.00000 -0.00242 -0.00238 2.19840 A40 2.20539 -0.00269 0.00000 -0.02518 -0.02520 2.18020 A41 1.88798 -0.00087 0.00000 -0.00466 -0.00430 1.88368 A42 2.19296 0.00033 0.00000 0.00394 0.00373 2.19669 A43 2.20221 0.00055 0.00000 0.00058 0.00028 2.20249 A44 2.18847 -0.00196 0.00000 -0.02121 -0.02119 2.16728 A45 1.88145 0.00108 0.00000 0.00495 0.00442 1.88587 A46 2.22222 -0.00053 0.00000 -0.01758 -0.01732 2.20490 A47 2.17860 -0.00053 0.00000 0.01298 0.01323 2.19183 A48 2.15672 -0.00093 0.00000 0.00766 0.00791 2.16462 A49 2.40590 0.00224 0.00000 -0.01018 -0.01013 2.39577 A50 1.97133 0.00258 0.00000 -0.00762 -0.00733 1.96400 A51 2.00164 0.00286 0.00000 0.00944 0.00973 2.01137 A52 2.48955 0.00227 0.00000 0.02120 0.02095 2.51050 A53 2.38023 0.00047 0.00000 -0.01096 -0.01045 2.36978 A54 1.93120 0.00414 0.00000 0.01133 0.01203 1.94323 A55 1.98472 0.00469 0.00000 0.02452 0.02515 2.00987 A56 2.48897 0.00412 0.00000 0.03437 0.03454 2.52351 A57 3.07986 -0.00231 0.00000 -0.02761 -0.02737 3.05249 A58 1.18203 -0.00327 0.00000 -0.01026 -0.01031 1.17171 A59 1.18725 -0.00338 0.00000 -0.01362 -0.01358 1.17368 A60 1.18070 -0.00349 0.00000 -0.00808 -0.00821 1.17250 A61 1.19025 -0.00479 0.00000 -0.01825 -0.01795 1.17231 A62 1.18219 -0.00366 0.00000 -0.01098 -0.01077 1.17142 A63 3.18890 -0.00052 0.00000 -0.00418 -0.00384 3.18505 A64 3.17704 0.00060 0.00000 0.02352 0.02364 3.20068 D1 -3.06307 0.00005 0.00000 0.00714 0.00712 -3.05595 D2 0.11822 -0.00029 0.00000 -0.00553 -0.00553 0.11269 D3 -0.95379 0.00053 0.00000 0.01589 0.01590 -0.93789 D4 2.22749 0.00019 0.00000 0.00322 0.00326 2.23075 D5 1.13292 -0.00013 0.00000 0.00399 0.00397 1.13688 D6 -1.96898 -0.00047 0.00000 -0.00868 -0.00868 -1.97766 D7 0.04559 0.00012 0.00000 0.00017 0.00077 0.04636 D8 -3.09706 0.00119 0.00000 -0.01935 -0.01919 -3.11625 D9 1.62917 -0.00207 0.00000 -0.00233 -0.00313 1.62604 D10 -3.13555 0.00038 0.00000 0.01264 0.01327 -3.12228 D11 0.00498 0.00144 0.00000 -0.00688 -0.00669 -0.00171 D12 -1.55197 -0.00181 0.00000 0.01014 0.00936 -1.54261 D13 -3.12616 0.00098 0.00000 -0.02526 -0.02555 3.13148 D14 0.09571 -0.00168 0.00000 -0.07346 -0.07357 0.02214 D15 0.01635 0.00006 0.00000 -0.00839 -0.00829 0.00806 D16 -3.04497 -0.00261 0.00000 -0.05660 -0.05631 -3.10127 D17 3.13210 -0.00189 0.00000 0.01936 0.01895 -3.13213 D18 -0.01251 0.00080 0.00000 0.01464 0.01431 0.00179 D19 -0.01040 -0.00096 0.00000 0.00257 0.00247 -0.00794 D20 3.12816 0.00172 0.00000 -0.00215 -0.00218 3.12598 D21 -1.03096 -0.00698 0.00000 -0.02286 -0.02249 -1.05345 D22 2.10761 -0.00430 0.00000 -0.02758 -0.02714 2.08047 D23 -1.03338 -0.00005 0.00000 0.00205 0.00196 -1.03142 D24 -0.34515 -0.00086 0.00000 -0.00241 -0.00230 -0.34745 D25 0.42129 -0.00160 0.00000 -0.00371 -0.00377 0.41753 D26 1.10187 -0.00309 0.00000 -0.02480 -0.02491 1.07696 D27 -3.11141 -0.00409 0.00000 0.00821 0.00835 -3.10306 D28 -2.42319 -0.00490 0.00000 0.00375 0.00409 -2.41910 D29 -1.65674 -0.00564 0.00000 0.00246 0.00263 -1.65412 D30 -0.97616 -0.00713 0.00000 -0.01863 -0.01852 -0.99469 D31 -0.01564 0.00076 0.00000 0.01037 0.01051 -0.00512 D32 -3.11693 -0.00182 0.00000 -0.00186 -0.00166 -3.11859 D33 3.04614 0.00341 0.00000 0.05825 0.05826 3.10440 D34 -0.05515 0.00084 0.00000 0.04602 0.04608 -0.00907 D35 1.02254 0.00488 0.00000 0.01894 0.01875 1.04129 D36 -2.07875 0.00230 0.00000 0.00671 0.00658 -2.07217 D37 1.07107 0.00306 0.00000 0.03286 0.03245 1.10352 D38 1.74831 0.00330 0.00000 0.03549 0.03518 1.78349 D39 2.50227 0.00304 0.00000 0.03889 0.03871 2.54098 D40 -3.14115 0.00337 0.00000 0.04154 0.04229 -3.09885 D41 0.52103 0.00209 0.00000 0.00526 0.00552 0.52655 D42 -1.02659 -0.00009 0.00000 0.02502 0.02448 -1.00211 D43 -0.34936 0.00015 0.00000 0.02766 0.02722 -0.32214 D44 0.40460 -0.00011 0.00000 0.03106 0.03075 0.43535 D45 1.04437 0.00023 0.00000 0.03371 0.03433 1.07870 D46 -1.57664 -0.00106 0.00000 -0.00257 -0.00245 -1.57908 D47 0.00963 -0.00148 0.00000 -0.00947 -0.00942 0.00020 D48 -3.10391 -0.00198 0.00000 -0.00780 -0.00779 -3.11170 D49 3.11123 0.00107 0.00000 0.00238 0.00246 3.11368 D50 -0.00231 0.00057 0.00000 0.00404 0.00409 0.00178 D51 0.00053 0.00151 0.00000 0.00429 0.00430 0.00483 D52 -3.13800 -0.00121 0.00000 0.00912 0.00914 -3.12886 D53 3.11415 0.00197 0.00000 0.00248 0.00251 3.11666 D54 -0.02438 -0.00074 0.00000 0.00732 0.00736 -0.01702 D55 -0.00256 -0.00035 0.00000 -0.00087 -0.00072 -0.00328 D56 -3.12534 -0.00054 0.00000 0.00562 0.00576 -3.11959 D57 3.12995 0.00023 0.00000 -0.01010 -0.01017 3.11978 D58 0.00717 0.00003 0.00000 -0.00360 -0.00369 0.00347 D59 0.00759 0.00032 0.00000 -0.00179 -0.00206 0.00554 D60 3.10487 0.00079 0.00000 0.00735 0.00713 3.11200 D61 -3.12488 -0.00027 0.00000 0.00744 0.00735 -3.11752 D62 -0.02760 0.00020 0.00000 0.01658 0.01654 -0.01106 D63 -0.98793 0.00253 0.00000 0.02624 0.02679 -0.96114 D64 -2.76029 -0.00102 0.00000 -0.00175 -0.00185 -2.76214 D65 2.76582 -0.00042 0.00000 -0.00480 -0.00491 2.76091 D66 -0.00347 0.00025 0.00000 0.00325 0.00325 -0.00022 D67 -3.13220 -0.00005 0.00000 0.00774 0.00771 -3.12450 D68 3.11915 0.00043 0.00000 -0.00320 -0.00313 3.11601 D69 -0.00958 0.00013 0.00000 0.00130 0.00132 -0.00826 D70 -0.97704 -0.00046 0.00000 0.01222 0.01244 -0.96460 D71 -0.32945 0.00261 0.00000 0.03905 0.03905 -0.29040 D72 -2.76827 -0.00073 0.00000 0.00470 0.00455 -2.76372 D73 2.74954 0.00012 0.00000 0.00992 0.00969 2.75923 D74 0.00820 -0.00006 0.00000 -0.00441 -0.00456 0.00364 D75 -3.12494 -0.00025 0.00000 0.01307 0.01308 -3.11186 D76 3.13685 0.00025 0.00000 -0.00886 -0.00894 3.12791 D77 0.00371 0.00006 0.00000 0.00862 0.00870 0.01241 D78 -0.32439 0.00024 0.00000 0.01878 0.01897 -0.30542 D79 0.44526 0.00110 0.00000 0.02318 0.02283 0.46810 D80 2.75633 0.00017 0.00000 0.00506 0.00501 2.76134 D81 -2.75749 -0.00126 0.00000 -0.00355 -0.00335 -2.76084 D82 -0.00974 -0.00017 0.00000 0.00381 0.00408 -0.00567 D83 -3.10841 -0.00062 0.00000 -0.00408 -0.00405 -3.11246 D84 3.12334 0.00002 0.00000 -0.01377 -0.01361 3.10973 D85 0.02468 -0.00043 0.00000 -0.02166 -0.02174 0.00293 D86 0.41404 0.00001 0.00000 0.02107 0.02139 0.43543 D87 1.08991 0.00001 0.00000 0.00811 0.00731 1.09722 D88 -2.76300 -0.00059 0.00000 -0.00245 -0.00225 -2.76525 D89 2.75079 0.00128 0.00000 0.00662 0.00682 2.75760 D90 1.00737 0.00101 0.00000 0.04883 0.04907 1.05644 D91 -1.54120 0.00232 0.00000 0.06308 0.06292 -1.47828 D92 -2.79115 -0.00005 0.00000 0.02143 0.02133 -2.76982 D93 2.73685 0.00021 0.00000 0.01800 0.01804 2.75489 Item Value Threshold Converged? Maximum Force 0.018622 0.000450 NO RMS Force 0.003466 0.000300 NO Maximum Displacement 0.189480 0.001800 NO RMS Displacement 0.048008 0.001200 NO Predicted change in Energy=-5.152231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083026 -0.328377 -0.035816 2 6 0 -0.067758 -0.081596 1.459256 3 6 0 1.243859 0.012213 2.132306 4 6 0 2.548771 -0.050540 1.534682 5 6 0 3.508813 0.098463 2.567912 6 6 0 2.810830 0.260058 3.800912 7 6 0 1.420889 0.211655 3.536993 8 1 0 0.618711 0.312496 4.249532 9 1 0 3.266172 0.421745 4.765717 10 1 0 4.579968 0.115278 2.440056 11 1 0 2.764513 -0.158819 0.483476 12 8 0 -1.104583 0.007811 2.090429 13 1 0 -1.109788 -0.284670 -0.393243 14 1 0 0.525529 0.407730 -0.565694 15 1 0 0.333391 -1.315958 -0.254404 16 6 0 3.397643 3.517704 2.715043 17 6 0 3.061006 3.344640 1.340944 18 6 0 1.641936 3.332412 1.235731 19 6 0 1.099803 3.497408 2.543129 20 6 0 2.185574 3.616509 3.455849 21 1 0 2.097377 3.726657 4.525233 22 1 0 0.051363 3.503838 2.796217 23 1 0 1.075491 3.203125 0.326705 24 1 0 3.760224 3.219458 0.529047 25 1 0 4.395214 3.549395 3.124243 26 26 0 2.276218 1.781770 2.477725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515379 0.000000 3 C 2.564639 1.477205 0.000000 4 C 3.077338 2.617800 1.436623 0.000000 5 C 4.456781 3.748786 2.308075 1.418255 0.000000 6 C 4.841605 3.726439 2.302406 2.302378 1.426038 7 C 3.913867 2.572753 1.429777 2.313031 2.304638 8 H 4.389460 2.900377 2.227920 3.350722 3.350574 9 H 5.902078 4.722406 3.345492 3.343247 2.234666 10 H 5.298140 4.754165 3.351859 2.230014 1.078890 11 H 2.899464 2.996643 2.249507 1.078566 2.228240 12 O 2.382753 1.217118 2.348819 3.695842 4.638925 13 H 1.088074 2.135139 3.464995 4.142072 5.499700 14 H 1.092228 2.166069 2.819865 2.952135 4.337640 15 H 1.093847 2.149698 2.879127 3.116091 4.477651 16 C 5.871509 5.151792 4.155338 3.853077 3.424211 17 C 5.027072 4.641364 3.877286 3.439064 3.499093 18 C 4.241898 3.824718 3.462086 3.515122 3.964640 19 C 4.763052 3.917556 3.512280 3.962878 4.166146 20 C 5.735886 4.768634 3.953422 4.155724 3.862130 21 H 6.480788 5.347038 4.500188 4.838839 4.357414 22 H 4.767005 3.828445 3.748903 4.523507 4.858258 23 H 3.734312 3.657743 3.670213 3.770423 4.536849 24 H 5.260871 5.139619 4.380519 3.629298 3.736414 25 H 6.713994 5.989524 4.840107 4.346905 3.606126 26 Fe 4.041860 3.162852 2.077597 2.078695 2.088288 6 7 8 9 10 6 C 0.000000 7 C 1.415603 0.000000 8 H 2.238168 1.077669 0.000000 9 H 1.079040 2.226874 2.699524 0.000000 10 H 2.236681 3.345496 4.359434 2.688621 0.000000 11 H 3.344098 3.356567 4.360022 4.350437 2.683135 12 O 4.280168 2.917552 2.779263 5.141207 5.696307 13 H 5.767054 4.700789 4.989958 6.801685 6.368742 14 H 4.930686 4.203827 4.817070 5.994603 5.055546 15 H 5.006708 4.229769 4.797782 6.068149 5.228955 16 C 3.483636 3.938669 4.511150 3.715846 3.612481 17 C 3.953313 4.162717 4.859896 4.507159 3.734176 18 C 4.169632 3.883786 4.387469 4.854990 4.520220 19 C 3.871701 3.447758 3.645124 4.369526 4.853965 20 C 3.431586 3.490610 3.741857 3.618006 4.361603 21 H 3.612612 3.713421 3.730813 3.513739 4.853173 22 H 4.375635 3.641816 3.552277 4.869623 5.667227 23 H 4.872696 4.401607 4.894176 5.678027 5.126638 24 H 4.512704 4.854596 5.671114 5.101044 3.736290 25 H 3.713205 4.489708 5.099585 3.708284 3.506480 26 Fe 2.086203 2.078195 2.836441 2.839821 2.843568 11 12 13 14 15 11 H 0.000000 12 O 4.192847 0.000000 13 H 3.974252 2.500839 0.000000 14 H 2.536688 3.142004 1.784214 0.000000 15 H 2.791736 3.052601 1.779212 1.762077 0.000000 16 C 4.347133 5.742780 6.666065 5.355765 6.447600 17 C 3.619031 5.389646 5.794378 4.323119 5.630825 18 C 3.743629 4.396231 4.827921 3.611823 5.053725 19 C 4.514579 4.152294 5.273394 4.420484 5.619792 20 C 4.839760 5.070720 6.394850 5.405999 6.444051 21 H 5.646042 5.478197 7.111122 6.277223 7.168301 22 H 5.111263 3.749207 5.086622 4.594907 5.711065 23 H 3.765639 4.251291 4.178334 2.985476 4.616330 24 H 3.522253 6.034810 6.070135 4.423519 5.738203 25 H 4.835668 6.622640 7.574814 6.201626 7.182293 26 Fe 2.825128 3.837543 4.896699 3.770318 4.564540 16 17 18 19 20 16 C 0.000000 17 C 1.425280 0.000000 18 C 2.303303 1.423018 0.000000 19 C 2.304351 2.305407 1.424928 0.000000 20 C 1.423962 2.305020 2.303297 1.423426 0.000000 21 H 2.238557 3.348763 3.344201 2.230795 1.078654 22 H 3.347293 3.346807 2.234822 1.078574 2.236663 23 H 3.345969 2.234050 1.078844 2.236007 3.345850 24 H 2.235843 1.078774 2.235912 3.348375 3.347139 25 H 1.078702 2.236558 3.345759 3.346660 2.235392 26 Fe 2.080236 2.085840 2.085511 2.081260 2.081156 21 22 23 24 25 21 H 0.000000 22 H 2.687995 0.000000 23 H 4.352697 2.690308 0.000000 24 H 4.357959 4.356212 2.692397 0.000000 25 H 2.697082 4.356458 4.355076 2.692046 0.000000 26 Fe 2.829640 2.831419 2.844096 2.840170 2.834190 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.075423 -0.999777 -1.047998 2 6 0 2.446195 -0.432316 0.208360 3 6 0 1.387504 0.586163 0.053411 4 6 0 0.820386 1.090879 -1.166230 5 6 0 -0.172115 2.044227 -0.823426 6 6 0 -0.230681 2.130543 0.598791 7 6 0 0.722065 1.234423 1.140247 8 1 0 0.923635 1.049639 2.182647 9 1 0 -0.907676 2.751763 1.164557 10 1 0 -0.794327 2.588487 -1.516707 11 1 0 1.077622 0.779315 -2.166261 12 8 0 2.821785 -0.783993 1.311371 13 1 0 3.767813 -1.792577 -0.772373 14 1 0 2.316981 -1.390564 -1.729917 15 1 0 3.619870 -0.213819 -1.579362 16 6 0 -2.682733 -0.204671 -0.219706 17 6 0 -1.949367 -0.947517 -1.190159 18 6 0 -1.052235 -1.807697 -0.497178 19 6 0 -1.229225 -1.597943 0.901071 20 6 0 -2.240288 -0.610595 1.071469 21 1 0 -2.581278 -0.218017 2.016510 22 1 0 -0.674579 -2.084020 1.688103 23 1 0 -0.348443 -2.487378 -0.951726 24 1 0 -2.041644 -0.853932 -2.260897 25 1 0 -3.428517 0.546554 -0.427230 26 26 0 -0.648974 0.180084 -0.011932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1296739 0.6161248 0.5352094 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1252.6393115263 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.03D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006252 0.000283 -0.002469 Ang= 0.77 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. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -1803.60869185 A.U. after 17 cycles NFock= 17 Conv=0.59D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171600 0.000046949 -0.000116512 2 6 0.000126473 0.000094221 -0.000093026 3 6 0.000389993 -0.000231975 -0.001995220 4 6 -0.000269004 0.001146105 0.001640973 5 6 -0.000670975 -0.000123429 0.000219650 6 6 0.000897136 -0.000433366 0.000878150 7 6 0.000390774 -0.000242135 0.000733212 8 1 -0.000032402 0.000032736 -0.000122644 9 1 0.000025828 -0.000149253 -0.000083796 10 1 -0.000025160 0.000147226 -0.000038138 11 1 0.000045362 -0.000758989 0.000313523 12 8 -0.001111823 0.000154646 0.000521117 13 1 -0.000010771 -0.000018551 -0.000187948 14 1 0.000117385 -0.000000306 -0.000124704 15 1 0.000056730 0.000030958 -0.000114109 16 6 -0.000626920 0.000484162 -0.000638558 17 6 -0.000797821 0.000344957 0.001787949 18 6 0.000818716 0.000056842 0.000910934 19 6 0.000845428 0.000424504 -0.000133632 20 6 -0.001156523 -0.000281978 -0.001138583 21 1 0.000606303 0.000114750 0.000072087 22 1 0.000033544 -0.000203744 0.000194937 23 1 -0.000133897 -0.000168074 0.000144833 24 1 -0.000092643 -0.000071299 -0.000046625 25 1 0.000022849 -0.000085445 -0.000030140 26 26 0.000723021 -0.000309514 -0.002553730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002553730 RMS 0.000635967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001229343 RMS 0.000292554 Search for a local minimum. Step number 29 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 24 27 29 26 DE= 4.08D-04 DEPred=-5.15D-04 R=-7.93D-01 Trust test=-7.93D-01 RLast= 9.07D-01 DXMaxT set to 1.46D-01 ITU= -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02612088 RMS(Int)= 0.00022005 Iteration 2 RMS(Cart)= 0.00028996 RMS(Int)= 0.00007179 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86365 0.00052 0.00000 0.02131 0.02131 2.88496 R2 2.05616 0.00007 0.00000 0.00289 0.00289 2.05905 R3 2.06401 0.00012 0.00000 0.00507 0.00507 2.06909 R4 2.06707 0.00002 0.00000 0.00068 0.00068 2.06775 R5 2.79151 0.00091 0.00000 0.03720 0.03720 2.82872 R6 2.30002 0.00123 0.00000 0.05000 0.05000 2.35002 R7 2.71482 -0.00040 0.00000 -0.01633 -0.01627 2.69856 R8 2.70189 0.00118 0.00000 0.04795 0.04793 2.74982 R9 3.92609 -0.00012 0.00000 -0.00480 -0.00505 3.92104 R10 2.68011 0.00008 0.00000 0.00314 0.00324 2.68335 R11 2.03819 -0.00022 0.00000 -0.00899 -0.00899 2.02920 R12 3.92816 -0.00049 0.00000 -0.01988 -0.01958 3.90858 R13 2.69482 -0.00001 0.00000 -0.00023 -0.00028 2.69454 R14 2.03881 -0.00002 0.00000 -0.00076 -0.00076 2.03805 R15 2.67510 0.00062 0.00000 0.02514 0.02501 2.70011 R16 2.03909 -0.00009 0.00000 -0.00349 -0.00349 2.03560 R17 2.03650 -0.00005 0.00000 -0.00216 -0.00216 2.03434 R18 2.69339 -0.00110 0.00000 -0.04487 -0.04485 2.64854 R19 2.69090 -0.00070 0.00000 -0.02837 -0.02840 2.66249 R20 2.03845 0.00001 0.00000 0.00029 0.00029 2.03875 R21 3.93108 0.00034 0.00000 0.01391 0.01381 3.94488 R22 2.68911 -0.00066 0.00000 -0.02676 -0.02679 2.66232 R23 2.03859 -0.00002 0.00000 -0.00063 -0.00063 2.03796 R24 3.94167 -0.00031 0.00000 -0.01272 -0.01259 3.92908 R25 2.69272 -0.00068 0.00000 -0.02771 -0.02776 2.66497 R26 2.03872 -0.00003 0.00000 -0.00126 -0.00126 2.03746 R27 3.94104 -0.00046 0.00000 -0.01858 -0.01858 3.92247 R28 2.68988 -0.00086 0.00000 -0.03488 -0.03486 2.65503 R29 2.03821 0.00001 0.00000 0.00045 0.00045 2.03866 R30 3.93301 -0.00003 0.00000 -0.00117 -0.00119 3.93182 R31 2.03836 0.00003 0.00000 0.00132 0.00132 2.03968 R32 3.93282 0.00018 0.00000 0.00752 0.00756 3.94038 A1 1.90399 0.00024 0.00000 0.00994 0.00992 1.91391 A2 1.94257 0.00004 0.00000 0.00143 0.00142 1.94399 A3 1.91809 0.00008 0.00000 0.00345 0.00344 1.92153 A4 1.91701 -0.00011 0.00000 -0.00443 -0.00445 1.91256 A5 1.90695 -0.00011 0.00000 -0.00452 -0.00455 1.90240 A6 1.87488 -0.00015 0.00000 -0.00628 -0.00628 1.86861 A7 2.05873 -0.00026 0.00000 -0.01048 -0.01048 2.04825 A8 2.11182 -0.00001 0.00000 -0.00044 -0.00044 2.11138 A9 2.11231 0.00027 0.00000 0.01101 0.01101 2.12332 A10 2.23216 0.00048 0.00000 0.01947 0.01946 2.25161 A11 2.17296 -0.00000 0.00000 -0.00017 -0.00013 2.17283 A12 2.17857 -0.00048 0.00000 -0.01938 -0.01931 2.15926 A13 1.87792 -0.00047 0.00000 -0.01929 -0.01933 1.85859 A14 1.21997 0.00036 0.00000 0.01470 0.01488 1.23484 A15 1.88305 0.00038 0.00000 0.01527 0.01524 1.89829 A16 2.20373 -0.00028 0.00000 -0.01136 -0.01141 2.19232 A17 2.19591 -0.00009 0.00000 -0.00350 -0.00350 2.19241 A18 1.22987 0.00059 0.00000 0.02409 0.02423 1.25410 A19 2.16142 -0.00029 0.00000 -0.01171 -0.01180 2.14962 A20 1.88650 0.00035 0.00000 0.01444 0.01458 1.90108 A21 2.19860 -0.00020 0.00000 -0.00813 -0.00822 2.19038 A22 2.19771 -0.00015 0.00000 -0.00606 -0.00615 2.19156 A23 1.89179 -0.00049 0.00000 -0.02000 -0.02006 1.87173 A24 2.19387 0.00018 0.00000 0.00730 0.00733 2.20120 A25 2.19711 0.00031 0.00000 0.01271 0.01274 2.20985 A26 1.88547 0.00024 0.00000 0.00960 0.00957 1.89504 A27 2.17788 -0.00023 0.00000 -0.00927 -0.00926 2.16861 A28 2.21981 -0.00001 0.00000 -0.00029 -0.00028 2.21953 A29 1.88488 -0.00015 0.00000 -0.00596 -0.00596 1.87892 A30 2.19903 0.00010 0.00000 0.00399 0.00401 2.20304 A31 2.19912 0.00005 0.00000 0.00197 0.00194 2.20106 A32 2.17285 -0.00006 0.00000 -0.00256 -0.00251 2.17034 A33 1.88374 0.00018 0.00000 0.00743 0.00748 1.89122 A34 2.19763 -0.00012 0.00000 -0.00480 -0.00483 2.19280 A35 2.20151 -0.00006 0.00000 -0.00261 -0.00264 2.19887 A36 2.17377 -0.00028 0.00000 -0.01120 -0.01124 2.16253 A37 1.88659 -0.00009 0.00000 -0.00382 -0.00387 1.88272 A38 2.19805 0.00014 0.00000 0.00583 0.00584 2.20388 A39 2.19840 -0.00005 0.00000 -0.00199 -0.00196 2.19645 A40 2.18020 -0.00035 0.00000 -0.01411 -0.01418 2.16601 A41 1.88368 -0.00012 0.00000 -0.00474 -0.00473 1.87895 A42 2.19669 0.00009 0.00000 0.00354 0.00351 2.20020 A43 2.20249 0.00003 0.00000 0.00113 0.00114 2.20364 A44 2.16728 -0.00023 0.00000 -0.00932 -0.00930 2.15799 A45 1.88587 0.00017 0.00000 0.00711 0.00709 1.89296 A46 2.20490 -0.00014 0.00000 -0.00572 -0.00568 2.19922 A47 2.19183 -0.00003 0.00000 -0.00129 -0.00132 2.19052 A48 2.16462 -0.00007 0.00000 -0.00301 -0.00290 2.16172 A49 2.39577 0.00018 0.00000 0.00717 0.00708 2.40284 A50 1.96400 0.00014 0.00000 0.00573 0.00574 1.96974 A51 2.01137 0.00019 0.00000 0.00793 0.00798 2.01936 A52 2.51050 0.00018 0.00000 0.00714 0.00715 2.51764 A53 2.36978 0.00013 0.00000 0.00537 0.00539 2.37518 A54 1.94323 0.00047 0.00000 0.01901 0.01900 1.96223 A55 2.00987 0.00047 0.00000 0.01912 0.01914 2.02901 A56 2.52351 0.00039 0.00000 0.01569 0.01568 2.53919 A57 3.05249 -0.00014 0.00000 -0.00575 -0.00572 3.04677 A58 1.17171 -0.00033 0.00000 -0.01327 -0.01329 1.15842 A59 1.17368 -0.00035 0.00000 -0.01436 -0.01434 1.15933 A60 1.17250 -0.00032 0.00000 -0.01294 -0.01298 1.15952 A61 1.17231 -0.00049 0.00000 -0.02006 -0.02001 1.15230 A62 1.17142 -0.00039 0.00000 -0.01584 -0.01582 1.15559 A63 3.18505 -0.00016 0.00000 -0.00643 -0.00636 3.17869 A64 3.20068 0.00013 0.00000 0.00517 0.00530 3.20598 D1 -3.05595 0.00006 0.00000 0.00246 0.00245 -3.05350 D2 0.11269 -0.00004 0.00000 -0.00146 -0.00145 0.11124 D3 -0.93789 0.00011 0.00000 0.00447 0.00447 -0.93342 D4 2.23075 0.00001 0.00000 0.00055 0.00056 2.23131 D5 1.13688 -0.00001 0.00000 -0.00021 -0.00023 1.13665 D6 -1.97766 -0.00010 0.00000 -0.00413 -0.00413 -1.98180 D7 0.04636 -0.00002 0.00000 -0.00068 -0.00054 0.04583 D8 -3.11625 -0.00002 0.00000 -0.00086 -0.00084 -3.11709 D9 1.62604 -0.00020 0.00000 -0.00822 -0.00839 1.61764 D10 -3.12228 0.00008 0.00000 0.00305 0.00320 -3.11908 D11 -0.00171 0.00007 0.00000 0.00287 0.00290 0.00119 D12 -1.54261 -0.00011 0.00000 -0.00449 -0.00465 -1.54726 D13 3.13148 -0.00009 0.00000 -0.00359 -0.00357 3.12791 D14 0.02214 -0.00042 0.00000 -0.01700 -0.01700 0.00515 D15 0.00806 -0.00009 0.00000 -0.00355 -0.00341 0.00465 D16 -3.10127 -0.00042 0.00000 -0.01695 -0.01684 -3.11812 D17 -3.13213 -0.00001 0.00000 -0.00048 -0.00050 -3.13263 D18 0.00179 0.00009 0.00000 0.00369 0.00365 0.00544 D19 -0.00794 -0.00001 0.00000 -0.00026 -0.00038 -0.00832 D20 3.12598 0.00010 0.00000 0.00391 0.00377 3.12975 D21 -1.05345 -0.00038 0.00000 -0.01544 -0.01520 -1.06865 D22 2.08047 -0.00028 0.00000 -0.01127 -0.01105 2.06942 D23 -1.03142 0.00017 0.00000 0.00682 0.00683 -1.02459 D24 -0.34745 0.00005 0.00000 0.00189 0.00185 -0.34560 D25 0.41753 -0.00005 0.00000 -0.00211 -0.00218 0.41535 D26 1.07696 -0.00039 0.00000 -0.01605 -0.01618 1.06077 D27 -3.10306 -0.00006 0.00000 -0.00238 -0.00227 -3.10533 D28 -2.41910 -0.00018 0.00000 -0.00732 -0.00724 -2.42634 D29 -1.65412 -0.00028 0.00000 -0.01132 -0.01127 -1.66539 D30 -0.99469 -0.00062 0.00000 -0.02525 -0.02528 -1.01997 D31 -0.00512 0.00014 0.00000 0.00583 0.00584 0.00072 D32 -3.11859 -0.00008 0.00000 -0.00338 -0.00338 -3.12197 D33 3.10440 0.00047 0.00000 0.01898 0.01908 3.12348 D34 -0.00907 0.00024 0.00000 0.00977 0.00986 0.00080 D35 1.04129 0.00045 0.00000 0.01822 0.01828 1.05958 D36 -2.07217 0.00022 0.00000 0.00901 0.00906 -2.06310 D37 1.10352 0.00030 0.00000 0.01229 0.01214 1.11566 D38 1.78349 0.00028 0.00000 0.01146 0.01123 1.79472 D39 2.54098 0.00032 0.00000 0.01317 0.01306 2.55404 D40 -3.09885 0.00043 0.00000 0.01732 0.01736 -3.08149 D41 0.52655 0.00015 0.00000 0.00612 0.00606 0.53261 D42 -1.00211 0.00006 0.00000 0.00262 0.00257 -0.99954 D43 -0.32214 0.00004 0.00000 0.00179 0.00167 -0.32047 D44 0.43535 0.00009 0.00000 0.00349 0.00350 0.43885 D45 1.07870 0.00019 0.00000 0.00765 0.00780 1.08650 D46 -1.57908 -0.00009 0.00000 -0.00355 -0.00350 -1.58259 D47 0.00020 -0.00015 0.00000 -0.00616 -0.00610 -0.00590 D48 -3.11170 -0.00016 0.00000 -0.00670 -0.00667 -3.11837 D49 3.11368 0.00007 0.00000 0.00300 0.00308 3.11677 D50 0.00178 0.00006 0.00000 0.00246 0.00251 0.00429 D51 0.00483 0.00010 0.00000 0.00393 0.00395 0.00878 D52 -3.12886 -0.00001 0.00000 -0.00031 -0.00030 -3.12916 D53 3.11666 0.00011 0.00000 0.00436 0.00441 3.12107 D54 -0.01702 0.00000 0.00000 0.00011 0.00015 -0.01687 D55 -0.00328 -0.00001 0.00000 -0.00034 -0.00030 -0.00358 D56 -3.11959 -0.00002 0.00000 -0.00078 -0.00077 -3.12036 D57 3.11978 -0.00001 0.00000 -0.00057 -0.00058 3.11919 D58 0.00347 -0.00003 0.00000 -0.00102 -0.00106 0.00242 D59 0.00554 -0.00002 0.00000 -0.00087 -0.00092 0.00461 D60 3.11200 0.00006 0.00000 0.00224 0.00219 3.11419 D61 -3.11752 -0.00002 0.00000 -0.00066 -0.00066 -3.11819 D62 -0.01106 0.00006 0.00000 0.00245 0.00245 -0.00861 D63 -0.96114 0.00026 0.00000 0.01041 0.01046 -0.95069 D64 -2.76214 -0.00009 0.00000 -0.00353 -0.00352 -2.76566 D65 2.76091 -0.00005 0.00000 -0.00196 -0.00198 2.75892 D66 -0.00022 0.00004 0.00000 0.00145 0.00143 0.00121 D67 -3.12450 0.00002 0.00000 0.00066 0.00063 -3.12386 D68 3.11601 0.00005 0.00000 0.00185 0.00186 3.11787 D69 -0.00826 0.00003 0.00000 0.00107 0.00107 -0.00719 D70 -0.96460 -0.00010 0.00000 -0.00415 -0.00416 -0.96876 D71 -0.29040 0.00027 0.00000 0.01082 0.01084 -0.27956 D72 -2.76372 -0.00004 0.00000 -0.00151 -0.00150 -2.76522 D73 2.75923 0.00010 0.00000 0.00395 0.00392 2.76315 D74 0.00364 -0.00005 0.00000 -0.00199 -0.00199 0.00164 D75 -3.11186 0.00002 0.00000 0.00085 0.00087 -3.11099 D76 3.12791 -0.00003 0.00000 -0.00111 -0.00111 3.12680 D77 0.01241 0.00004 0.00000 0.00173 0.00176 0.01416 D78 -0.30542 0.00005 0.00000 0.00201 0.00209 -0.30333 D79 0.46810 0.00008 0.00000 0.00324 0.00325 0.47135 D80 2.76134 0.00007 0.00000 0.00301 0.00295 2.76428 D81 -2.76084 -0.00007 0.00000 -0.00269 -0.00268 -2.76352 D82 -0.00567 0.00004 0.00000 0.00176 0.00180 -0.00387 D83 -3.11246 -0.00003 0.00000 -0.00121 -0.00118 -3.11364 D84 3.10973 -0.00003 0.00000 -0.00105 -0.00103 3.10870 D85 0.00293 -0.00010 0.00000 -0.00402 -0.00401 -0.00108 D86 0.43543 0.00011 0.00000 0.00460 0.00472 0.44015 D87 1.09722 -0.00006 0.00000 -0.00260 -0.00266 1.09455 D88 -2.76525 -0.00001 0.00000 -0.00057 -0.00058 -2.76583 D89 2.75760 0.00020 0.00000 0.00825 0.00824 2.76584 D90 1.05644 0.00040 0.00000 0.01628 0.01642 1.07286 D91 -1.47828 0.00035 0.00000 0.01418 0.01416 -1.46412 D92 -2.76982 0.00011 0.00000 0.00459 0.00459 -2.76523 D93 2.75489 0.00008 0.00000 0.00332 0.00325 2.75815 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.101799 0.001800 NO RMS Displacement 0.026194 0.001200 NO Predicted change in Energy=-5.359133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085154 -0.301386 -0.053883 2 6 0 -0.079221 -0.072040 1.455434 3 6 0 1.252684 0.005070 2.134234 4 6 0 2.558877 -0.056333 1.560375 5 6 0 3.519973 0.078255 2.596951 6 6 0 2.840121 0.225813 3.841612 7 6 0 1.438665 0.189318 3.565632 8 1 0 0.633585 0.283039 4.274133 9 1 0 3.301853 0.367875 4.804402 10 1 0 4.589921 0.086583 2.461742 11 1 0 2.777966 -0.167031 0.515002 12 8 0 -1.142975 0.020742 2.092854 13 1 0 -1.106747 -0.247059 -0.428894 14 1 0 0.535761 0.436585 -0.572244 15 1 0 0.327490 -1.287894 -0.285871 16 6 0 3.378959 3.537786 2.685799 17 6 0 3.037573 3.350188 1.339471 18 6 0 1.632684 3.323384 1.237505 19 6 0 1.101384 3.497565 2.532170 20 6 0 2.180917 3.632460 3.421202 21 1 0 2.100812 3.755330 4.490542 22 1 0 0.054952 3.497433 2.794508 23 1 0 1.061282 3.178902 0.334680 24 1 0 3.734475 3.223180 0.526311 25 1 0 4.378287 3.582606 3.089866 26 26 0 2.274014 1.780036 2.468447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526653 0.000000 3 C 2.582940 1.496893 0.000000 4 C 3.107535 2.640232 1.428014 0.000000 5 C 4.490878 3.778869 2.315181 1.419968 0.000000 6 C 4.900005 3.782211 2.341756 2.315761 1.425887 7 C 3.957740 2.612513 1.455142 2.310039 2.298374 8 H 4.426043 2.929034 2.244931 3.344608 3.344564 9 H 5.960089 4.779203 3.385339 3.354949 2.237029 10 H 5.323082 4.778986 3.354259 2.226662 1.078489 11 H 2.922180 3.009478 2.231147 1.073806 2.223793 12 O 2.414794 1.243577 2.396067 3.740746 4.690470 13 H 1.089605 2.153400 3.492866 4.174969 5.537879 14 H 1.094913 2.179077 2.832880 2.980609 4.367805 15 H 1.094208 2.162373 2.895626 3.147134 4.513200 16 C 5.851938 5.148170 4.159970 3.854453 3.463543 17 C 5.002685 4.630281 3.873925 3.447076 3.538292 18 C 4.213978 3.808808 3.458285 3.519172 3.992596 19 C 4.746321 3.910916 3.518347 3.962179 4.188729 20 C 5.717205 4.764010 3.959275 4.148822 3.886494 21 H 6.472031 5.349130 4.509541 4.829542 4.372710 22 H 4.750157 3.814743 3.750617 4.519068 4.871979 23 H 3.684794 3.622908 3.653525 3.769863 4.558184 24 H 5.229604 5.125039 4.370462 3.634078 3.771487 25 H 6.700064 5.991426 4.845760 4.346432 3.641448 26 Fe 4.032386 3.161344 2.074926 2.068331 2.113052 6 7 8 9 10 6 C 0.000000 7 C 1.428837 0.000000 8 H 2.249255 1.076527 0.000000 9 H 1.077192 2.244527 2.721771 0.000000 10 H 2.232762 3.340590 4.356139 2.688178 0.000000 11 H 3.350303 3.350681 4.351092 4.354255 2.671572 12 O 4.354912 2.976971 2.825410 5.218188 5.745128 13 H 5.834261 4.756657 5.042641 6.870319 6.396805 14 H 4.983636 4.242452 4.849795 6.046843 5.075804 15 H 5.063668 4.272112 4.832718 6.123666 5.254224 16 C 3.549002 3.968764 4.544586 3.813497 3.664346 17 C 4.007670 4.183707 4.878402 4.579278 3.784230 18 C 4.223059 3.908989 4.411690 4.923811 4.552020 19 C 3.929657 3.482284 3.685980 4.449727 4.879513 20 C 3.495216 3.525198 3.786865 3.718502 4.392847 21 H 3.664039 3.743039 3.775764 3.607750 4.875592 22 H 4.422340 3.667822 3.585588 4.937224 5.684239 23 H 4.917680 4.418041 4.907977 5.735891 5.151516 24 H 4.557993 4.869552 5.683847 5.161589 3.783638 25 H 3.768174 4.514657 5.129563 3.799058 3.558301 26 Fe 2.149807 2.105234 2.862256 2.916735 2.869016 11 12 13 14 15 11 H 0.000000 12 O 4.230680 0.000000 13 H 3.998542 2.536187 0.000000 14 H 2.563970 3.177078 1.784867 0.000000 15 H 2.811150 3.087577 1.777872 1.760459 0.000000 16 C 4.335807 5.759259 6.644391 5.321285 6.436573 17 C 3.621874 5.397201 5.765648 4.289849 5.612316 18 C 3.743886 4.398108 4.798900 3.579392 5.028727 19 C 4.506568 4.161543 5.259843 4.396238 5.607217 20 C 4.820643 5.085004 6.378295 5.372873 6.433309 21 H 5.625689 5.497109 7.106926 6.252620 7.168884 22 H 5.102867 3.743625 5.075538 4.575477 5.697576 23 H 3.764942 4.233663 4.125604 2.935811 4.569005 24 H 3.522579 6.041455 6.032612 4.382203 5.711127 25 H 4.821901 6.645693 7.558677 6.170373 7.178184 26 Fe 2.803745 3.861606 4.892161 3.751291 4.559322 16 17 18 19 20 16 C 0.000000 17 C 1.401548 0.000000 18 C 2.278816 1.408840 0.000000 19 C 2.283105 2.278833 1.410239 0.000000 20 C 1.408931 2.268732 2.272580 1.404980 0.000000 21 H 2.222180 3.312237 3.314811 2.213712 1.079352 22 H 3.326029 3.321873 2.223463 1.078814 2.220519 23 H 3.320871 2.223661 1.078178 2.220837 3.314501 24 H 2.211054 1.078440 2.221118 3.321434 3.310808 25 H 1.078858 2.217073 3.322164 3.325109 2.222769 26 Fe 2.087542 2.079179 2.075679 2.080631 2.085158 21 22 23 24 25 21 H 0.000000 22 H 2.669941 0.000000 23 H 4.322509 2.676736 0.000000 24 H 4.320552 4.331145 2.680418 0.000000 25 H 2.679295 4.334249 4.330883 2.667489 0.000000 26 Fe 2.832076 2.824890 2.824979 2.826217 2.839610 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.056514 -1.034258 -1.061545 2 6 0 2.446537 -0.441211 0.206088 3 6 0 1.384568 0.599993 0.036363 4 6 0 0.803107 1.102985 -1.167018 5 6 0 -0.179805 2.070649 -0.829644 6 6 0 -0.236383 2.196980 0.589509 7 6 0 0.721214 1.287102 1.134215 8 1 0 0.935606 1.114401 2.174946 9 1 0 -0.900345 2.838990 1.143874 10 1 0 -0.796362 2.608388 -1.532376 11 1 0 1.054456 0.787660 -2.162233 12 8 0 2.839214 -0.795560 1.331577 13 1 0 3.744945 -1.836186 -0.796566 14 1 0 2.283344 -1.421356 -1.733258 15 1 0 3.603286 -0.262781 -1.612140 16 6 0 -2.680445 -0.246395 -0.217891 17 6 0 -1.944883 -0.978082 -1.160186 18 6 0 -1.042715 -1.810890 -0.469280 19 6 0 -1.223640 -1.592926 0.912217 20 6 0 -2.235994 -0.630408 1.062767 21 1 0 -2.587655 -0.232157 2.002305 22 1 0 -0.664202 -2.060270 1.707490 23 1 0 -0.327734 -2.484355 -0.913933 24 1 0 -2.038692 -0.896445 -2.231432 25 1 0 -3.437147 0.491756 -0.433456 26 26 0 -0.645833 0.175985 -0.018439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1052768 0.6176598 0.5305481 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1248.4413597735 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.24D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 0.004395 -0.001330 -0.000883 Ang= 0.54 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 2 forward-backward iterations SCF Done: E(RB3LYP) = -1803.60498912 A.U. after 17 cycles NFock= 17 Conv=0.57D-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 -0.000444171 0.001697669 0.004225079 2 6 -0.018980626 0.001699222 0.015433875 3 6 -0.010258446 0.001040870 0.014860898 4 6 0.002130951 -0.000219163 -0.001763066 5 6 -0.000632535 0.001456401 0.000117493 6 6 -0.014574549 0.001634529 -0.014185756 7 6 0.004590904 0.001163331 -0.009749239 8 1 -0.000551068 0.000539160 0.000691172 9 1 -0.000201543 0.000988988 0.000773899 10 1 0.000450458 0.000380724 -0.000420765 11 1 0.001739288 -0.001213967 -0.003087802 12 8 0.033669576 -0.002606509 -0.018538571 13 1 0.000614684 0.000189239 0.001217861 14 1 -0.000733817 -0.000668091 0.001430286 15 1 -0.000000607 0.000040406 0.000873242 16 6 0.012166023 0.001327728 0.009191245 17 6 0.009741530 -0.002287011 -0.017969704 18 6 -0.007882146 -0.002153878 -0.012004384 19 6 -0.014661647 0.000055507 0.002133371 20 6 -0.000994151 0.001979816 0.018323027 21 1 0.000419499 -0.000092359 -0.000024978 22 1 0.000084339 0.000049934 0.000076355 23 1 0.000003338 0.000246223 -0.000675697 24 1 0.000064641 0.000136289 -0.000801655 25 1 -0.000029463 -0.000098466 0.000020236 26 26 0.004269539 -0.005286591 0.009853576 ------------------------------------------------------------------- Cartesian Forces: Max 0.033669576 RMS 0.007657347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038496661 RMS 0.004265422 Search for a local minimum. Step number 30 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 27 30 26 ITU= 0 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00964079 RMS(Int)= 0.00002025 Iteration 2 RMS(Cart)= 0.00003247 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88496 -0.00785 0.00000 -0.01019 -0.01019 2.87476 R2 2.05905 -0.00099 0.00000 -0.00128 -0.00128 2.05777 R3 2.06909 -0.00154 0.00000 -0.00201 -0.00201 2.06708 R4 2.06775 -0.00022 0.00000 -0.00029 -0.00029 2.06747 R5 2.82872 -0.01469 0.00000 -0.01908 -0.01908 2.80964 R6 2.35002 -0.03850 0.00000 -0.05000 -0.05000 2.30002 R7 2.69856 0.00307 0.00000 0.00398 0.00398 2.70253 R8 2.74982 -0.01620 0.00000 -0.02104 -0.02105 2.72877 R9 3.92104 -0.00145 0.00000 -0.00188 -0.00189 3.91915 R10 2.68335 -0.00678 0.00000 -0.00881 -0.00881 2.67454 R11 2.02920 0.00349 0.00000 0.00453 0.00453 2.03373 R12 3.90858 0.00075 0.00000 0.00097 0.00099 3.90957 R13 2.69454 -0.00433 0.00000 -0.00562 -0.00562 2.68892 R14 2.03805 0.00050 0.00000 0.00065 0.00065 2.03870 R15 2.70011 -0.01303 0.00000 -0.01692 -0.01693 2.68318 R16 2.03560 0.00074 0.00000 0.00096 0.00096 2.03655 R17 2.03434 0.00092 0.00000 0.00119 0.00119 2.03553 R18 2.64854 0.01332 0.00000 0.01730 0.01730 2.66585 R19 2.66249 0.00924 0.00000 0.01200 0.01200 2.67450 R20 2.03875 -0.00002 0.00000 -0.00003 -0.00003 2.03872 R21 3.94488 0.00166 0.00000 0.00215 0.00214 3.94703 R22 2.66232 0.00881 0.00000 0.01144 0.01144 2.67376 R23 2.03796 0.00063 0.00000 0.00082 0.00082 2.03878 R24 3.92908 0.00350 0.00000 0.00455 0.00456 3.93364 R25 2.66497 0.00960 0.00000 0.01247 0.01247 2.67744 R26 2.03746 0.00053 0.00000 0.00069 0.00069 2.03815 R27 3.92247 0.00296 0.00000 0.00385 0.00385 3.92631 R28 2.65503 0.01004 0.00000 0.01305 0.01305 2.66807 R29 2.03866 -0.00006 0.00000 -0.00008 -0.00008 2.03858 R30 3.93182 0.00228 0.00000 0.00296 0.00296 3.93478 R31 2.03968 -0.00007 0.00000 -0.00009 -0.00009 2.03959 R32 3.94038 0.00268 0.00000 0.00348 0.00349 3.94387 A1 1.91391 -0.00103 0.00000 -0.00134 -0.00134 1.91257 A2 1.94399 -0.00075 0.00000 -0.00098 -0.00098 1.94301 A3 1.92153 -0.00082 0.00000 -0.00107 -0.00107 1.92046 A4 1.91256 0.00088 0.00000 0.00114 0.00114 1.91370 A5 1.90240 0.00093 0.00000 0.00120 0.00120 1.90360 A6 1.86861 0.00089 0.00000 0.00115 0.00115 1.86976 A7 2.04825 0.00247 0.00000 0.00320 0.00320 2.05145 A8 2.11138 0.00044 0.00000 0.00057 0.00057 2.11195 A9 2.12332 -0.00291 0.00000 -0.00377 -0.00377 2.11954 A10 2.25161 -0.00256 0.00000 -0.00332 -0.00332 2.24829 A11 2.17283 -0.00017 0.00000 -0.00022 -0.00021 2.17262 A12 2.15926 0.00428 0.00000 0.00556 0.00556 2.16482 A13 1.85859 0.00271 0.00000 0.00352 0.00350 1.86210 A14 1.23484 -0.00447 0.00000 -0.00581 -0.00579 1.22906 A15 1.89829 -0.00305 0.00000 -0.00396 -0.00397 1.89432 A16 2.19232 0.00140 0.00000 0.00181 0.00181 2.19413 A17 2.19241 0.00163 0.00000 0.00211 0.00213 2.19454 A18 1.25410 -0.00662 0.00000 -0.00860 -0.00859 1.24551 A19 2.14962 0.00520 0.00000 0.00675 0.00674 2.15636 A20 1.90108 -0.00423 0.00000 -0.00549 -0.00548 1.89561 A21 2.19038 0.00180 0.00000 0.00234 0.00233 2.19271 A22 2.19156 0.00240 0.00000 0.00312 0.00311 2.19467 A23 1.87173 0.00584 0.00000 0.00759 0.00759 1.87932 A24 2.20120 -0.00236 0.00000 -0.00306 -0.00307 2.19813 A25 2.20985 -0.00350 0.00000 -0.00455 -0.00455 2.20530 A26 1.89504 -0.00127 0.00000 -0.00164 -0.00164 1.89340 A27 2.16861 0.00084 0.00000 0.00109 0.00108 2.16970 A28 2.21953 0.00043 0.00000 0.00055 0.00055 2.22008 A29 1.87892 0.00074 0.00000 0.00096 0.00096 1.87988 A30 2.20304 -0.00068 0.00000 -0.00088 -0.00088 2.20216 A31 2.20106 -0.00007 0.00000 -0.00009 -0.00010 2.20096 A32 2.17034 0.00134 0.00000 0.00174 0.00174 2.17207 A33 1.89122 -0.00149 0.00000 -0.00193 -0.00193 1.88929 A34 2.19280 0.00135 0.00000 0.00175 0.00174 2.19455 A35 2.19887 0.00013 0.00000 0.00017 0.00017 2.19904 A36 2.16253 0.00208 0.00000 0.00270 0.00270 2.16523 A37 1.88272 0.00085 0.00000 0.00111 0.00111 1.88383 A38 2.20388 -0.00095 0.00000 -0.00123 -0.00123 2.20265 A39 2.19645 0.00009 0.00000 0.00011 0.00011 2.19656 A40 2.16601 0.00192 0.00000 0.00249 0.00249 2.16851 A41 1.87895 0.00073 0.00000 0.00095 0.00095 1.87989 A42 2.20020 -0.00025 0.00000 -0.00033 -0.00033 2.19988 A43 2.20364 -0.00050 0.00000 -0.00065 -0.00064 2.20299 A44 2.15799 0.00160 0.00000 0.00208 0.00208 2.16007 A45 1.89296 -0.00084 0.00000 -0.00109 -0.00109 1.89187 A46 2.19922 -0.00011 0.00000 -0.00015 -0.00014 2.19908 A47 2.19052 0.00093 0.00000 0.00121 0.00120 2.19172 A48 2.16172 0.00168 0.00000 0.00219 0.00219 2.16391 A49 2.40284 -0.00291 0.00000 -0.00378 -0.00378 2.39906 A50 1.96974 -0.00355 0.00000 -0.00461 -0.00461 1.96513 A51 2.01936 -0.00321 0.00000 -0.00417 -0.00417 2.01518 A52 2.51764 -0.00182 0.00000 -0.00236 -0.00236 2.51529 A53 2.37518 -0.00126 0.00000 -0.00164 -0.00163 2.37354 A54 1.96223 -0.00460 0.00000 -0.00597 -0.00597 1.95626 A55 2.02901 -0.00475 0.00000 -0.00617 -0.00617 2.02283 A56 2.53919 -0.00328 0.00000 -0.00425 -0.00425 2.53493 A57 3.04677 0.00110 0.00000 0.00143 0.00143 3.04820 A58 1.15842 0.00398 0.00000 0.00517 0.00517 1.16359 A59 1.15933 0.00370 0.00000 0.00481 0.00481 1.16414 A60 1.15952 0.00397 0.00000 0.00516 0.00516 1.16467 A61 1.15230 0.00485 0.00000 0.00630 0.00630 1.15860 A62 1.15559 0.00423 0.00000 0.00549 0.00549 1.16109 A63 3.17869 0.00049 0.00000 0.00064 0.00064 3.17932 A64 3.20598 -0.00034 0.00000 -0.00044 -0.00043 3.20554 D1 -3.05350 0.00007 0.00000 0.00009 0.00009 -3.05341 D2 0.11124 0.00002 0.00000 0.00002 0.00002 0.11126 D3 -0.93342 -0.00002 0.00000 -0.00002 -0.00002 -0.93344 D4 2.23131 -0.00007 0.00000 -0.00009 -0.00009 2.23123 D5 1.13665 0.00008 0.00000 0.00011 0.00011 1.13676 D6 -1.98180 0.00004 0.00000 0.00005 0.00005 -1.98175 D7 0.04583 -0.00038 0.00000 -0.00050 -0.00049 0.04534 D8 -3.11709 -0.00154 0.00000 -0.00200 -0.00200 -3.11909 D9 1.61764 0.00184 0.00000 0.00239 0.00239 1.62003 D10 -3.11908 -0.00028 0.00000 -0.00037 -0.00036 -3.11944 D11 0.00119 -0.00144 0.00000 -0.00188 -0.00187 -0.00068 D12 -1.54726 0.00194 0.00000 0.00252 0.00251 -1.54475 D13 3.12791 -0.00118 0.00000 -0.00154 -0.00153 3.12638 D14 0.00515 0.00015 0.00000 0.00020 0.00019 0.00534 D15 0.00465 -0.00017 0.00000 -0.00022 -0.00021 0.00444 D16 -3.11812 0.00117 0.00000 0.00151 0.00151 -3.11660 D17 -3.13263 0.00137 0.00000 0.00178 0.00178 -3.13085 D18 0.00544 -0.00019 0.00000 -0.00025 -0.00025 0.00519 D19 -0.00832 0.00038 0.00000 0.00050 0.00049 -0.00783 D20 3.12975 -0.00118 0.00000 -0.00154 -0.00154 3.12821 D21 -1.06865 0.00393 0.00000 0.00510 0.00512 -1.06353 D22 2.06942 0.00236 0.00000 0.00307 0.00308 2.07250 D23 -1.02459 -0.00101 0.00000 -0.00132 -0.00132 -1.02591 D24 -0.34560 -0.00043 0.00000 -0.00055 -0.00056 -0.34616 D25 0.41535 0.00069 0.00000 0.00090 0.00089 0.41625 D26 1.06077 0.00175 0.00000 0.00228 0.00227 1.06304 D27 -3.10533 0.00185 0.00000 0.00240 0.00241 -3.10293 D28 -2.42634 0.00244 0.00000 0.00316 0.00317 -2.42317 D29 -1.66539 0.00355 0.00000 0.00461 0.00462 -1.66077 D30 -1.01997 0.00462 0.00000 0.00599 0.00600 -1.01397 D31 0.00072 -0.00010 0.00000 -0.00013 -0.00014 0.00058 D32 -3.12197 0.00136 0.00000 0.00176 0.00176 -3.12021 D33 3.12348 -0.00144 0.00000 -0.00187 -0.00187 3.12161 D34 0.00080 0.00002 0.00000 0.00003 0.00003 0.00082 D35 1.05958 -0.00364 0.00000 -0.00472 -0.00472 1.05486 D36 -2.06310 -0.00218 0.00000 -0.00283 -0.00283 -2.06593 D37 1.11566 -0.00183 0.00000 -0.00238 -0.00239 1.11326 D38 1.79472 -0.00137 0.00000 -0.00178 -0.00180 1.79292 D39 2.55404 -0.00104 0.00000 -0.00135 -0.00136 2.55268 D40 -3.08149 -0.00137 0.00000 -0.00178 -0.00179 -3.08328 D41 0.53261 -0.00119 0.00000 -0.00154 -0.00155 0.53106 D42 -0.99954 -0.00010 0.00000 -0.00013 -0.00013 -0.99966 D43 -0.32047 0.00036 0.00000 0.00047 0.00047 -0.32000 D44 0.43885 0.00069 0.00000 0.00090 0.00090 0.43975 D45 1.08650 0.00036 0.00000 0.00047 0.00048 1.08698 D46 -1.58259 0.00055 0.00000 0.00071 0.00072 -1.58187 D47 -0.00590 0.00033 0.00000 0.00043 0.00043 -0.00547 D48 -3.11837 0.00108 0.00000 0.00140 0.00140 -3.11697 D49 3.11677 -0.00114 0.00000 -0.00148 -0.00148 3.11529 D50 0.00429 -0.00039 0.00000 -0.00051 -0.00051 0.00378 D51 0.00878 -0.00042 0.00000 -0.00055 -0.00055 0.00823 D52 -3.12916 0.00120 0.00000 0.00156 0.00156 -3.12760 D53 3.12107 -0.00115 0.00000 -0.00149 -0.00149 3.11958 D54 -0.01687 0.00048 0.00000 0.00062 0.00062 -0.01625 D55 -0.00358 0.00003 0.00000 0.00004 0.00004 -0.00353 D56 -3.12036 0.00063 0.00000 0.00082 0.00083 -3.11953 D57 3.11919 -0.00062 0.00000 -0.00081 -0.00081 3.11839 D58 0.00242 -0.00002 0.00000 -0.00003 -0.00003 0.00239 D59 0.00461 -0.00002 0.00000 -0.00003 -0.00004 0.00458 D60 3.11419 -0.00070 0.00000 -0.00091 -0.00091 3.11327 D61 -3.11819 0.00064 0.00000 0.00083 0.00083 -3.11736 D62 -0.00861 -0.00004 0.00000 -0.00005 -0.00005 -0.00866 D63 -0.95069 -0.00174 0.00000 -0.00226 -0.00225 -0.95294 D64 -2.76566 0.00111 0.00000 0.00144 0.00144 -2.76422 D65 2.75892 0.00010 0.00000 0.00014 0.00013 2.75906 D66 0.00121 -0.00003 0.00000 -0.00004 -0.00004 0.00117 D67 -3.12386 0.00053 0.00000 0.00069 0.00069 -3.12317 D68 3.11787 -0.00061 0.00000 -0.00080 -0.00080 3.11708 D69 -0.00719 -0.00005 0.00000 -0.00007 -0.00007 -0.00726 D70 -0.96876 0.00064 0.00000 0.00083 0.00083 -0.96793 D71 -0.27956 -0.00153 0.00000 -0.00198 -0.00198 -0.28154 D72 -2.76522 0.00081 0.00000 0.00105 0.00105 -2.76417 D73 2.76315 -0.00016 0.00000 -0.00021 -0.00021 2.76294 D74 0.00164 0.00001 0.00000 0.00002 0.00002 0.00166 D75 -3.11099 0.00063 0.00000 0.00082 0.00082 -3.11017 D76 3.12680 -0.00056 0.00000 -0.00073 -0.00073 3.12608 D77 0.01416 0.00006 0.00000 0.00008 0.00008 0.01424 D78 -0.30333 -0.00001 0.00000 -0.00002 -0.00002 -0.30335 D79 0.47135 -0.00045 0.00000 -0.00058 -0.00057 0.47077 D80 2.76428 -0.00008 0.00000 -0.00010 -0.00010 2.76418 D81 -2.76352 0.00081 0.00000 0.00106 0.00106 -2.76246 D82 -0.00387 0.00001 0.00000 0.00001 0.00001 -0.00386 D83 -3.11364 0.00070 0.00000 0.00091 0.00091 -3.11273 D84 3.10870 -0.00061 0.00000 -0.00079 -0.00079 3.10791 D85 -0.00108 0.00009 0.00000 0.00011 0.00011 -0.00096 D86 0.44015 0.00039 0.00000 0.00051 0.00051 0.44066 D87 1.09455 0.00023 0.00000 0.00030 0.00031 1.09486 D88 -2.76583 0.00073 0.00000 0.00095 0.00095 -2.76488 D89 2.76584 -0.00140 0.00000 -0.00182 -0.00183 2.76401 D90 1.07286 0.00001 0.00000 0.00002 0.00002 1.07288 D91 -1.46412 -0.00070 0.00000 -0.00091 -0.00091 -1.46503 D92 -2.76523 0.00045 0.00000 0.00059 0.00059 -2.76464 D93 2.75815 0.00007 0.00000 0.00009 0.00008 2.75823 Item Value Threshold Converged? Maximum Force 0.038497 0.000450 NO RMS Force 0.004265 0.000300 NO Maximum Displacement 0.058426 0.001800 NO RMS Displacement 0.009632 0.001200 NO Predicted change in Energy=-1.357913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082943 -0.305202 -0.044726 2 6 0 -0.072986 -0.072684 1.458626 3 6 0 1.249597 0.007300 2.133120 4 6 0 2.556075 -0.055230 1.554810 5 6 0 3.512785 0.085216 2.588288 6 6 0 2.826060 0.236564 3.825294 7 6 0 1.433136 0.196564 3.552853 8 1 0 0.627853 0.293605 4.261631 9 1 0 3.284447 0.385245 4.789249 10 1 0 4.583458 0.096585 2.456331 11 1 0 2.774578 -0.169131 0.507197 12 8 0 -1.112057 0.019205 2.085734 13 1 0 -1.105453 -0.252264 -0.415447 14 1 0 0.535623 0.431585 -0.565333 15 1 0 0.329756 -1.292133 -0.274081 16 6 0 3.385906 3.532676 2.693749 17 6 0 3.043369 3.345823 1.338078 18 6 0 1.632312 3.320843 1.237014 19 6 0 1.098560 3.494851 2.537885 20 6 0 2.182581 3.628237 3.432603 21 1 0 2.102779 3.749117 4.502145 22 1 0 0.052081 3.494823 2.799849 23 1 0 1.060785 3.177417 0.333664 24 1 0 3.739738 3.218189 0.523984 25 1 0 4.385232 3.575160 3.098030 26 26 0 2.274868 1.778042 2.471432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521259 0.000000 3 C 2.572224 1.486797 0.000000 4 C 3.096033 2.630878 1.430119 0.000000 5 C 4.473751 3.762821 2.309820 1.415308 0.000000 6 C 4.871639 3.755159 2.324059 2.305024 1.422913 7 C 3.936094 2.593586 1.444004 2.305769 2.295152 8 H 4.405509 2.912419 2.235865 3.341648 3.341607 9 H 5.931555 4.751327 3.367266 3.344569 2.233021 10 H 5.309616 4.765138 3.350682 2.223976 1.078834 11 H 2.913514 3.003854 2.236140 1.076201 2.222742 12 O 2.388132 1.217118 2.362159 3.707103 4.652535 13 H 1.088927 2.147181 3.479774 4.162634 5.519460 14 H 1.093852 2.172809 2.823371 2.968875 4.350723 15 H 1.094056 2.156740 2.886044 3.135485 4.496879 16 C 5.853330 5.146658 4.160096 3.854721 3.451406 17 C 5.001596 4.627352 3.872395 3.442613 3.523483 18 C 4.211076 3.804363 3.453845 3.514570 3.978870 19 C 4.744073 3.906997 3.514208 3.961548 4.178114 20 C 5.718073 4.762456 3.958573 4.151329 3.877539 21 H 6.472166 5.348190 4.510144 4.833769 4.367510 22 H 4.748687 3.813349 3.747184 4.519180 4.862783 23 H 3.685095 3.621344 3.650114 3.765249 4.545035 24 H 5.229781 5.122525 4.370347 3.630280 3.758774 25 H 6.700650 5.989167 4.846946 4.348227 3.633279 26 Fe 4.028676 3.156483 2.073925 2.068855 2.100418 6 7 8 9 10 6 C 0.000000 7 C 1.419880 0.000000 8 H 2.241820 1.077156 0.000000 9 H 1.077698 2.234195 2.710032 0.000000 10 H 2.232062 3.337197 4.352555 2.685750 0.000000 11 H 3.343203 3.348017 4.349520 4.347789 2.672410 12 O 4.310693 2.943111 2.799484 5.174189 5.708084 13 H 5.803415 4.732154 5.017707 6.838604 6.382203 14 H 4.955980 4.221400 4.829816 6.019113 5.062376 15 H 5.037194 4.251951 4.814157 6.097631 5.241915 16 C 3.529615 3.959926 4.533948 3.782557 3.646536 17 C 3.987601 4.173237 4.868050 4.553429 3.765622 18 C 4.199644 3.894085 4.395613 4.895473 4.537823 19 C 3.906164 3.467103 3.666175 4.417737 4.868201 20 C 3.474438 3.514613 3.771503 3.683964 4.380626 21 H 3.649561 3.737675 3.764813 3.576927 4.866222 22 H 4.400313 3.654154 3.565966 4.906667 5.674452 23 H 4.894517 4.403102 4.892108 5.709040 5.138723 24 H 4.541316 4.860523 5.675124 5.140559 3.766994 25 H 3.755817 4.509617 5.122545 3.774587 3.542818 26 Fe 2.124361 2.092620 2.849741 2.886418 2.856066 11 12 13 14 15 11 H 0.000000 12 O 4.199188 0.000000 13 H 3.989088 2.515878 0.000000 14 H 2.554232 3.148502 1.784165 0.000000 15 H 2.801550 3.060581 1.777958 1.760231 0.000000 16 C 4.342593 5.739846 6.645689 5.325645 6.436370 17 C 3.621811 5.375216 5.764877 4.290052 5.610115 18 C 3.743972 4.376380 4.795110 3.577568 5.025894 19 C 4.511928 4.143837 5.255541 4.396642 5.604769 20 C 4.829955 5.068906 6.377848 5.377225 6.432924 21 H 5.635920 5.485113 7.105387 6.256304 7.167298 22 H 5.108112 3.734314 5.071358 4.576209 5.695709 23 H 3.763853 4.214889 4.125102 2.936594 4.569534 24 H 3.522181 6.017681 6.033445 4.383848 5.710333 25 H 4.829735 6.624934 7.559188 6.174284 7.176947 26 Fe 2.810590 3.835823 4.887002 3.749648 4.554919 16 17 18 19 20 16 C 0.000000 17 C 1.410705 0.000000 18 C 2.289551 1.414893 0.000000 19 C 2.292962 2.289985 1.416839 0.000000 20 C 1.415283 2.282049 2.284272 1.411884 0.000000 21 H 2.227904 3.325459 3.326535 2.220682 1.079306 22 H 3.335728 3.332684 2.229316 1.078770 2.226479 23 H 3.332026 2.228868 1.078544 2.227281 3.326423 24 H 2.220807 1.078874 2.227150 3.332891 3.324597 25 H 1.078842 2.224999 3.332660 3.335030 2.228548 26 Fe 2.088677 2.081591 2.077715 2.082198 2.087004 21 22 23 24 25 21 H 0.000000 22 H 2.677283 0.000000 23 H 4.334608 2.683337 0.000000 24 H 4.334431 4.342224 2.686015 0.000000 25 H 2.685403 4.344141 4.341874 2.677649 0.000000 26 Fe 2.835233 2.827716 2.828834 2.830622 2.841812 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.057466 -1.029074 -1.048304 2 6 0 2.441719 -0.440466 0.212102 3 6 0 1.386444 0.593239 0.043538 4 6 0 0.811017 1.098226 -1.164399 5 6 0 -0.172274 2.058696 -0.827154 6 6 0 -0.229077 2.172040 0.590100 7 6 0 0.722128 1.268628 1.133346 8 1 0 0.930944 1.091338 2.175089 9 1 0 -0.896916 2.808148 1.147586 10 1 0 -0.789747 2.598737 -1.527842 11 1 0 1.068093 0.785257 -2.161480 12 8 0 2.819483 -0.788009 1.315681 13 1 0 3.744367 -1.830014 -0.779185 14 1 0 2.288592 -1.415379 -1.723665 15 1 0 3.606369 -0.255644 -1.593710 16 6 0 -2.682282 -0.231921 -0.222884 17 6 0 -1.942243 -0.968436 -1.171556 18 6 0 -1.041063 -1.808202 -0.475432 19 6 0 -1.225748 -1.591053 0.912433 20 6 0 -2.240423 -0.621081 1.064105 21 1 0 -2.592925 -0.222672 2.003208 22 1 0 -0.669132 -2.061080 1.708045 23 1 0 -0.326336 -2.482785 -0.919683 24 1 0 -2.031880 -0.884834 -2.243445 25 1 0 -3.435675 0.509371 -0.439183 26 26 0 -0.644831 0.179233 -0.017175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1165844 0.6194211 0.5336589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1251.4010976044 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 2.13D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000808 0.000966 0.000819 Ang= -0.17 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) = -1803.60791508 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000636013 0.000755238 0.000748342 2 6 0.003572033 -0.000447739 -0.001160350 3 6 -0.003638742 0.000593457 0.009265580 4 6 0.000000272 -0.000544292 -0.004445086 5 6 0.002824764 0.000545492 0.000102443 6 6 -0.007206835 0.001359495 -0.006065872 7 6 -0.000425607 0.000519193 -0.004959317 8 1 -0.000206160 0.000375450 0.000485015 9 1 -0.000086181 0.000643559 0.000602285 10 1 0.000192493 0.000248315 -0.000169269 11 1 0.001158165 -0.000842725 -0.001459047 12 8 0.001303848 0.000097020 0.000285788 13 1 0.000235810 0.000152829 0.000829692 14 1 -0.000408403 -0.000402281 0.000700438 15 1 0.000019290 -0.000009942 0.000432566 16 6 0.006008602 0.000574252 0.004964213 17 6 0.005602308 -0.001347459 -0.010523675 18 6 -0.004534091 -0.001105637 -0.006431451 19 6 -0.007918696 -0.000082809 0.000682456 20 6 -0.000530365 0.000838769 0.010857070 21 1 0.000360049 -0.000085323 -0.000115325 22 1 0.000103794 0.000022739 0.000044778 23 1 0.000087616 0.000220209 -0.000351823 24 1 -0.000114619 0.000133372 -0.000361003 25 1 -0.000081731 -0.000094177 -0.000005792 26 26 0.003046373 -0.002117004 0.006047342 ------------------------------------------------------------------- Cartesian Forces: Max 0.010857070 RMS 0.003140700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008143305 RMS 0.001660319 Search for a local minimum. Step number 31 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 27 31 26 ITU= 0 0 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02071246 RMS(Int)= 0.00012445 Iteration 2 RMS(Cart)= 0.00018651 RMS(Int)= 0.00004195 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87476 -0.00276 0.00000 -0.01695 -0.01695 2.85781 R2 2.05777 -0.00050 0.00000 -0.00305 -0.00305 2.05473 R3 2.06708 -0.00084 0.00000 -0.00513 -0.00513 2.06195 R4 2.06747 -0.00007 0.00000 -0.00046 -0.00046 2.06701 R5 2.80964 -0.00561 0.00000 -0.03442 -0.03442 2.77522 R6 2.30002 -0.00096 0.00000 -0.00588 -0.00588 2.29414 R7 2.70253 0.00274 0.00000 0.01680 0.01678 2.71932 R8 2.72877 -0.00814 0.00000 -0.05000 -0.05003 2.67875 R9 3.91915 -0.00062 0.00000 -0.00383 -0.00393 3.91522 R10 2.67454 -0.00112 0.00000 -0.00686 -0.00680 2.66775 R11 2.03373 0.00174 0.00000 0.01071 0.01071 2.04443 R12 3.90957 0.00115 0.00000 0.00706 0.00722 3.91679 R13 2.68892 -0.00045 0.00000 -0.00276 -0.00278 2.68614 R14 2.03870 0.00021 0.00000 0.00131 0.00131 2.04001 R15 2.68318 -0.00522 0.00000 -0.03203 -0.03211 2.65108 R16 2.03655 0.00059 0.00000 0.00363 0.00363 2.04018 R17 2.03553 0.00051 0.00000 0.00312 0.00312 2.03865 R18 2.66585 0.00751 0.00000 0.04609 0.04612 2.71196 R19 2.67450 0.00506 0.00000 0.03108 0.03107 2.70557 R20 2.03872 -0.00008 0.00000 -0.00050 -0.00050 2.03822 R21 3.94703 0.00049 0.00000 0.00304 0.00297 3.95000 R22 2.67376 0.00482 0.00000 0.02961 0.02960 2.70336 R23 2.03878 0.00018 0.00000 0.00113 0.00113 2.03991 R24 3.93364 0.00205 0.00000 0.01257 0.01264 3.94627 R25 2.67744 0.00518 0.00000 0.03182 0.03180 2.70924 R26 2.03815 0.00022 0.00000 0.00135 0.00135 2.03950 R27 3.92631 0.00175 0.00000 0.01076 0.01075 3.93706 R28 2.66807 0.00571 0.00000 0.03506 0.03507 2.70314 R29 2.03858 -0.00009 0.00000 -0.00056 -0.00056 2.03802 R30 3.93478 0.00111 0.00000 0.00684 0.00681 3.94160 R31 2.03959 -0.00015 0.00000 -0.00093 -0.00093 2.03866 R32 3.94387 0.00128 0.00000 0.00789 0.00793 3.95179 A1 1.91257 -0.00090 0.00000 -0.00551 -0.00552 1.90705 A2 1.94301 -0.00023 0.00000 -0.00139 -0.00140 1.94162 A3 1.92046 -0.00037 0.00000 -0.00227 -0.00227 1.91819 A4 1.91370 0.00054 0.00000 0.00329 0.00328 1.91698 A5 1.90360 0.00059 0.00000 0.00361 0.00361 1.90721 A6 1.86976 0.00042 0.00000 0.00260 0.00260 1.87235 A7 2.05145 0.00030 0.00000 0.00182 0.00182 2.05327 A8 2.11195 0.00092 0.00000 0.00567 0.00567 2.11763 A9 2.11954 -0.00122 0.00000 -0.00749 -0.00749 2.11206 A10 2.24829 -0.00156 0.00000 -0.00959 -0.00958 2.23871 A11 2.17262 -0.00049 0.00000 -0.00298 -0.00293 2.16969 A12 2.16482 0.00229 0.00000 0.01406 0.01403 2.17885 A13 1.86210 0.00204 0.00000 0.01251 0.01244 1.87454 A14 1.22906 -0.00218 0.00000 -0.01337 -0.01321 1.21584 A15 1.89432 -0.00183 0.00000 -0.01126 -0.01129 1.88303 A16 2.19413 0.00101 0.00000 0.00620 0.00614 2.20026 A17 2.19454 0.00081 0.00000 0.00497 0.00507 2.19960 A18 1.24551 -0.00355 0.00000 -0.02177 -0.02166 1.22385 A19 2.15636 0.00302 0.00000 0.01852 0.01843 2.17479 A20 1.89561 -0.00271 0.00000 -0.01664 -0.01651 1.87909 A21 2.19271 0.00124 0.00000 0.00763 0.00756 2.20026 A22 2.19467 0.00145 0.00000 0.00890 0.00883 2.20350 A23 1.87932 0.00323 0.00000 0.01981 0.01980 1.89912 A24 2.19813 -0.00125 0.00000 -0.00765 -0.00765 2.19048 A25 2.20530 -0.00199 0.00000 -0.01222 -0.01222 2.19308 A26 1.89340 -0.00072 0.00000 -0.00441 -0.00442 1.88898 A27 2.16970 0.00062 0.00000 0.00383 0.00383 2.17353 A28 2.22008 0.00009 0.00000 0.00054 0.00054 2.22062 A29 1.87988 0.00067 0.00000 0.00414 0.00414 1.88401 A30 2.20216 -0.00052 0.00000 -0.00317 -0.00315 2.19901 A31 2.20096 -0.00017 0.00000 -0.00102 -0.00103 2.19993 A32 2.17207 0.00065 0.00000 0.00398 0.00398 2.17605 A33 1.88929 -0.00104 0.00000 -0.00641 -0.00637 1.88292 A34 2.19455 0.00094 0.00000 0.00579 0.00575 2.20030 A35 2.19904 0.00009 0.00000 0.00057 0.00057 2.19960 A36 2.16523 0.00125 0.00000 0.00770 0.00770 2.17292 A37 1.88383 0.00058 0.00000 0.00355 0.00353 1.88736 A38 2.20265 -0.00062 0.00000 -0.00383 -0.00383 2.19883 A39 2.19656 0.00004 0.00000 0.00025 0.00026 2.19682 A40 2.16851 0.00117 0.00000 0.00718 0.00716 2.17567 A41 1.87989 0.00052 0.00000 0.00322 0.00321 1.88310 A42 2.19988 -0.00017 0.00000 -0.00103 -0.00104 2.19884 A43 2.20299 -0.00037 0.00000 -0.00225 -0.00224 2.20076 A44 2.16007 0.00089 0.00000 0.00548 0.00548 2.16554 A45 1.89187 -0.00073 0.00000 -0.00450 -0.00451 1.88737 A46 2.19908 0.00003 0.00000 0.00019 0.00023 2.19931 A47 2.19172 0.00069 0.00000 0.00424 0.00421 2.19593 A48 2.16391 0.00092 0.00000 0.00565 0.00567 2.16958 A49 2.39906 -0.00162 0.00000 -0.00995 -0.00998 2.38908 A50 1.96513 -0.00199 0.00000 -0.01221 -0.01223 1.95290 A51 2.01518 -0.00192 0.00000 -0.01181 -0.01182 2.00337 A52 2.51529 -0.00121 0.00000 -0.00746 -0.00744 2.50785 A53 2.37354 -0.00072 0.00000 -0.00445 -0.00443 2.36911 A54 1.95626 -0.00270 0.00000 -0.01660 -0.01661 1.93965 A55 2.02283 -0.00272 0.00000 -0.01670 -0.01670 2.00613 A56 2.53493 -0.00190 0.00000 -0.01167 -0.01166 2.52327 A57 3.04820 0.00062 0.00000 0.00379 0.00380 3.05200 A58 1.16359 0.00217 0.00000 0.01330 0.01330 1.17689 A59 1.16414 0.00204 0.00000 0.01251 0.01250 1.17664 A60 1.16467 0.00221 0.00000 0.01357 0.01356 1.17823 A61 1.15860 0.00285 0.00000 0.01748 0.01750 1.17610 A62 1.16109 0.00242 0.00000 0.01485 0.01486 1.17594 A63 3.17932 0.00011 0.00000 0.00069 0.00068 3.18001 A64 3.20554 -0.00027 0.00000 -0.00166 -0.00161 3.20394 D1 -3.05341 0.00004 0.00000 0.00024 0.00024 -3.05318 D2 0.11126 0.00000 0.00000 0.00002 0.00002 0.11128 D3 -0.93344 -0.00004 0.00000 -0.00026 -0.00026 -0.93371 D4 2.23123 -0.00008 0.00000 -0.00048 -0.00048 2.23075 D5 1.13676 0.00010 0.00000 0.00063 0.00063 1.13740 D6 -1.98175 0.00007 0.00000 0.00041 0.00041 -1.98134 D7 0.04534 -0.00022 0.00000 -0.00136 -0.00132 0.04402 D8 -3.11909 -0.00083 0.00000 -0.00509 -0.00506 -3.12415 D9 1.62003 0.00096 0.00000 0.00590 0.00584 1.62587 D10 -3.11944 -0.00015 0.00000 -0.00095 -0.00091 -3.12035 D11 -0.00068 -0.00076 0.00000 -0.00469 -0.00466 -0.00534 D12 -1.54475 0.00103 0.00000 0.00631 0.00624 -1.53851 D13 3.12638 -0.00064 0.00000 -0.00394 -0.00390 3.12248 D14 0.00534 0.00004 0.00000 0.00028 0.00025 0.00559 D15 0.00444 -0.00010 0.00000 -0.00061 -0.00054 0.00389 D16 -3.11660 0.00059 0.00000 0.00360 0.00361 -3.11300 D17 -3.13085 0.00081 0.00000 0.00495 0.00493 -3.12592 D18 0.00519 -0.00017 0.00000 -0.00104 -0.00106 0.00413 D19 -0.00783 0.00028 0.00000 0.00170 0.00163 -0.00619 D20 3.12821 -0.00070 0.00000 -0.00429 -0.00436 3.12385 D21 -1.06353 0.00232 0.00000 0.01425 0.01438 -1.04916 D22 2.07250 0.00135 0.00000 0.00826 0.00839 2.08089 D23 -1.02591 -0.00044 0.00000 -0.00271 -0.00272 -1.02863 D24 -0.34616 -0.00019 0.00000 -0.00120 -0.00122 -0.34738 D25 0.41625 0.00037 0.00000 0.00226 0.00225 0.41849 D26 1.06304 0.00107 0.00000 0.00658 0.00651 1.06955 D27 -3.10293 0.00147 0.00000 0.00903 0.00909 -3.09384 D28 -2.42317 0.00172 0.00000 0.01054 0.01059 -2.41259 D29 -1.66077 0.00228 0.00000 0.01400 0.01405 -1.64672 D30 -1.01397 0.00298 0.00000 0.01832 0.01832 -0.99566 D31 0.00058 -0.00011 0.00000 -0.00069 -0.00072 -0.00014 D32 -3.12021 0.00080 0.00000 0.00494 0.00490 -3.11531 D33 3.12161 -0.00079 0.00000 -0.00488 -0.00485 3.11676 D34 0.00082 0.00012 0.00000 0.00074 0.00077 0.00159 D35 1.05486 -0.00226 0.00000 -0.01389 -0.01387 1.04099 D36 -2.06593 -0.00135 0.00000 -0.00827 -0.00825 -2.07418 D37 1.11326 -0.00095 0.00000 -0.00585 -0.00595 1.10731 D38 1.79292 -0.00076 0.00000 -0.00469 -0.00485 1.78807 D39 2.55268 -0.00066 0.00000 -0.00407 -0.00416 2.54852 D40 -3.08328 -0.00096 0.00000 -0.00592 -0.00595 -3.08924 D41 0.53106 -0.00067 0.00000 -0.00412 -0.00418 0.52688 D42 -0.99966 0.00008 0.00000 0.00051 0.00053 -0.99913 D43 -0.32000 0.00027 0.00000 0.00167 0.00163 -0.31838 D44 0.43975 0.00037 0.00000 0.00229 0.00232 0.44207 D45 1.08698 0.00007 0.00000 0.00045 0.00053 1.08750 D46 -1.58187 0.00036 0.00000 0.00224 0.00230 -1.57957 D47 -0.00547 0.00028 0.00000 0.00173 0.00174 -0.00373 D48 -3.11697 0.00068 0.00000 0.00416 0.00418 -3.11280 D49 3.11529 -0.00064 0.00000 -0.00392 -0.00391 3.11138 D50 0.00378 -0.00024 0.00000 -0.00149 -0.00148 0.00231 D51 0.00823 -0.00034 0.00000 -0.00207 -0.00204 0.00619 D52 -3.12760 0.00067 0.00000 0.00413 0.00414 -3.12346 D53 3.11958 -0.00072 0.00000 -0.00440 -0.00438 3.11520 D54 -0.01625 0.00029 0.00000 0.00179 0.00180 -0.01445 D55 -0.00353 0.00006 0.00000 0.00037 0.00039 -0.00314 D56 -3.11953 0.00037 0.00000 0.00227 0.00228 -3.11725 D57 3.11839 -0.00033 0.00000 -0.00202 -0.00201 3.11638 D58 0.00239 -0.00002 0.00000 -0.00012 -0.00012 0.00227 D59 0.00458 -0.00005 0.00000 -0.00030 -0.00033 0.00425 D60 3.11327 -0.00041 0.00000 -0.00254 -0.00255 3.11072 D61 -3.11736 0.00034 0.00000 0.00211 0.00211 -3.11525 D62 -0.00866 -0.00002 0.00000 -0.00012 -0.00011 -0.00878 D63 -0.95294 -0.00108 0.00000 -0.00663 -0.00660 -0.95954 D64 -2.76422 0.00065 0.00000 0.00400 0.00401 -2.76021 D65 2.75906 0.00012 0.00000 0.00073 0.00071 2.75977 D66 0.00117 -0.00005 0.00000 -0.00031 -0.00032 0.00085 D67 -3.12317 0.00027 0.00000 0.00164 0.00162 -3.12155 D68 3.11708 -0.00035 0.00000 -0.00212 -0.00211 3.11497 D69 -0.00726 -0.00003 0.00000 -0.00017 -0.00017 -0.00743 D70 -0.96793 0.00021 0.00000 0.00131 0.00127 -0.96667 D71 -0.28154 -0.00084 0.00000 -0.00516 -0.00513 -0.28666 D72 -2.76417 0.00052 0.00000 0.00319 0.00323 -2.76094 D73 2.76294 -0.00007 0.00000 -0.00045 -0.00046 2.76248 D74 0.00166 0.00002 0.00000 0.00012 0.00011 0.00177 D75 -3.11017 0.00037 0.00000 0.00226 0.00227 -3.10790 D76 3.12608 -0.00030 0.00000 -0.00187 -0.00188 3.12420 D77 0.01424 0.00004 0.00000 0.00027 0.00028 0.01452 D78 -0.30335 -0.00016 0.00000 -0.00101 -0.00101 -0.30436 D79 0.47077 -0.00019 0.00000 -0.00116 -0.00112 0.46965 D80 2.76418 -0.00002 0.00000 -0.00015 -0.00018 2.76400 D81 -2.76246 0.00051 0.00000 0.00315 0.00316 -2.75930 D82 -0.00386 0.00002 0.00000 0.00012 0.00013 -0.00372 D83 -3.11273 0.00040 0.00000 0.00243 0.00244 -3.11029 D84 3.10791 -0.00033 0.00000 -0.00201 -0.00200 3.10591 D85 -0.00096 0.00005 0.00000 0.00031 0.00031 -0.00065 D86 0.44066 0.00012 0.00000 0.00076 0.00080 0.44146 D87 1.09486 0.00029 0.00000 0.00177 0.00178 1.09664 D88 -2.76488 0.00039 0.00000 0.00242 0.00241 -2.76248 D89 2.76401 -0.00086 0.00000 -0.00528 -0.00530 2.75871 D90 1.07288 -0.00001 0.00000 -0.00005 0.00003 1.07291 D91 -1.46503 -0.00036 0.00000 -0.00223 -0.00223 -1.46726 D92 -2.76464 0.00028 0.00000 0.00170 0.00171 -2.76292 D93 2.75823 0.00014 0.00000 0.00084 0.00079 2.75903 Item Value Threshold Converged? Maximum Force 0.008143 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.085607 0.001800 NO RMS Displacement 0.020671 0.001200 NO Predicted change in Energy=-1.753251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073654 -0.315490 -0.028694 2 6 0 -0.062001 -0.074556 1.464233 3 6 0 1.244002 0.012934 2.130138 4 6 0 2.553238 -0.052669 1.536572 5 6 0 3.505046 0.103280 2.567430 6 6 0 2.795719 0.264300 3.788670 7 6 0 1.419256 0.214397 3.522293 8 1 0 0.612976 0.319791 4.231257 9 1 0 3.243727 0.430546 4.756775 10 1 0 4.577379 0.123302 2.444629 11 1 0 2.769799 -0.174661 0.483646 12 8 0 -1.094053 0.019407 2.096572 13 1 0 -1.097309 -0.266625 -0.392006 14 1 0 0.540558 0.418640 -0.552500 15 1 0 0.341183 -1.303149 -0.249754 16 6 0 3.403572 3.519910 2.713141 17 6 0 3.058638 3.335675 1.332338 18 6 0 1.631545 3.314562 1.235079 19 6 0 1.091849 3.486413 2.552119 20 6 0 2.187469 3.616085 3.462592 21 1 0 2.109107 3.730718 4.532431 22 1 0 0.045465 3.485437 2.813243 23 1 0 1.059600 3.174226 0.330657 24 1 0 3.752667 3.207709 0.515509 25 1 0 4.402844 3.556865 3.117395 26 26 0 2.279517 1.773357 2.478215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512288 0.000000 3 C 2.550419 1.468581 0.000000 4 C 3.069152 2.616332 1.439001 0.000000 5 C 4.440982 3.737980 2.304714 1.411710 0.000000 6 C 4.810584 3.699243 2.285112 2.287183 1.421442 7 C 3.888324 2.552102 1.417531 2.302244 2.296656 8 H 4.361447 2.875330 2.215187 3.341357 3.343541 9 H 5.870460 4.692953 3.327540 3.328660 2.229041 10 H 5.286017 4.745965 3.349998 2.225462 1.079528 11 H 2.892672 2.998444 2.252596 1.081867 2.227105 12 O 2.381203 1.214007 2.338306 3.690736 4.623901 13 H 1.087315 2.134098 3.452695 4.134209 5.484229 14 H 1.091135 2.161835 2.802853 2.938918 4.315276 15 H 1.093813 2.147033 2.865492 3.106099 4.463698 16 C 5.858246 5.146859 4.159630 3.856255 3.421242 17 C 4.999466 4.624442 3.869109 3.431911 3.488999 18 C 4.205009 3.795620 3.442683 3.504091 3.949367 19 C 4.740617 3.898123 3.502324 3.961325 4.155640 20 C 5.723550 4.761762 3.955788 4.159698 3.857087 21 H 6.476118 5.348613 4.510137 4.846281 4.355248 22 H 4.747403 3.808533 3.736496 4.520731 4.844390 23 H 3.686666 3.619056 3.642239 3.754735 4.518193 24 H 5.229704 5.121038 4.371157 3.620947 3.729501 25 H 6.703136 5.987905 4.848959 4.353019 3.610506 26 Fe 4.023094 3.150500 2.071844 2.072675 2.073412 6 7 8 9 10 6 C 0.000000 7 C 1.402889 0.000000 8 H 2.227853 1.078807 0.000000 9 H 1.079619 2.213451 2.685012 0.000000 10 H 2.236210 3.338173 4.352831 2.686828 0.000000 11 H 3.334148 3.347941 4.352121 4.341718 2.683577 12 O 4.248941 2.896105 2.749738 5.105101 5.683053 13 H 5.737212 4.678270 4.964223 6.770568 6.356149 14 H 4.894418 4.173459 4.785326 5.957825 5.036461 15 H 4.979007 4.206367 4.773601 6.041176 5.219179 16 C 3.482133 3.939372 4.509198 3.707582 3.603730 17 C 3.941579 4.150404 4.845673 4.494531 3.723320 18 C 4.144904 3.858424 4.356973 4.828977 4.508335 19 C 3.848928 3.428486 3.616119 4.339287 4.844687 20 C 3.422099 3.487864 3.733018 3.596978 4.352867 21 H 3.611188 3.723008 3.736782 3.496974 4.844041 22 H 4.346387 3.617976 3.514847 4.831000 5.654916 23 H 4.841449 4.367662 4.854065 5.647009 5.113882 24 H 4.504774 4.842052 5.657253 5.095095 3.730311 25 H 3.724841 4.498647 5.107096 3.715506 3.503202 26 Fe 2.064222 2.064098 2.821944 2.815081 2.829131 11 12 13 14 15 11 H 0.000000 12 O 4.191486 0.000000 13 H 3.966075 2.504964 0.000000 14 H 2.528858 3.138300 1.782682 0.000000 15 H 2.776606 3.051935 1.778729 1.759534 0.000000 16 C 4.361442 5.732566 6.651144 5.336585 6.435750 17 C 3.623005 5.369035 5.763837 4.289806 5.604129 18 C 3.746324 4.362236 4.787374 3.573802 5.019264 19 C 4.527423 4.123812 5.248388 4.399297 5.599455 20 C 4.856231 5.056727 6.381467 5.390449 6.433439 21 H 5.664023 5.474256 7.107034 6.267913 7.164822 22 H 5.123020 3.718264 5.065325 4.580240 5.692096 23 H 3.763406 4.208273 4.124797 2.939834 4.571639 24 H 3.522423 6.012963 6.034636 4.386022 5.707160 25 H 4.850541 6.616008 7.562185 6.183352 7.173180 26 Fe 2.830805 3.821383 4.878795 3.747596 4.545750 16 17 18 19 20 16 C 0.000000 17 C 1.435110 0.000000 18 C 2.316660 1.430558 0.000000 19 C 2.317566 2.319234 1.433667 0.000000 20 C 1.431724 2.318523 2.315552 1.430440 0.000000 21 H 2.242743 3.361289 3.357645 2.239673 1.078813 22 H 3.359775 3.360762 2.243981 1.078474 2.242075 23 H 3.360049 2.241781 1.079257 2.243523 3.358027 24 H 2.246981 1.079473 2.242399 3.362352 3.361832 25 H 1.078578 2.245494 3.358857 3.359641 2.242890 26 Fe 2.090249 2.088278 2.083403 2.085804 2.091200 21 22 23 24 25 21 H 0.000000 22 H 2.697107 0.000000 23 H 4.366469 2.699733 0.000000 24 H 4.371555 4.370362 2.699611 0.000000 25 H 2.700700 4.368565 4.369165 2.704525 0.000000 26 Fe 2.842553 2.834511 2.839478 2.842490 2.845693 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.058893 -0.990295 -1.051235 2 6 0 2.436032 -0.430824 0.208150 3 6 0 1.386241 0.584809 0.055976 4 6 0 0.816861 1.102836 -1.159828 5 6 0 -0.176322 2.042261 -0.807701 6 6 0 -0.224338 2.107719 0.611421 7 6 0 0.723182 1.217010 1.137674 8 1 0 0.925084 1.018804 2.178719 9 1 0 -0.902049 2.718815 1.188349 10 1 0 -0.803747 2.591083 -1.493640 11 1 0 1.084703 0.806645 -2.165296 12 8 0 2.805402 -0.788688 1.307838 13 1 0 3.748287 -1.788373 -0.786546 14 1 0 2.297242 -1.370238 -1.733955 15 1 0 3.604120 -0.202354 -1.578781 16 6 0 -2.687664 -0.206892 -0.225151 17 6 0 -1.938061 -0.943281 -1.202579 18 6 0 -1.030786 -1.801669 -0.505070 19 6 0 -1.217488 -1.599504 0.901938 20 6 0 -2.242924 -0.616884 1.072519 21 1 0 -2.593859 -0.227772 2.015532 22 1 0 -0.660388 -2.079927 1.690569 23 1 0 -0.315959 -2.471260 -0.958353 24 1 0 -2.023753 -0.846561 -2.274290 25 1 0 -3.437855 0.539838 -0.432370 26 26 0 -0.645646 0.185734 -0.012666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1344513 0.6196963 0.5391793 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1255.1224611753 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.89D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006516 0.000545 -0.000318 Ang= -0.75 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) = -1803.60777314 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000866024 -0.000797264 -0.001508410 2 6 0.001439352 -0.000120565 -0.004299212 3 6 0.004255452 -0.001412037 -0.007158016 4 6 -0.003300213 -0.000209250 -0.005722138 5 6 0.004174081 -0.001869900 -0.000061330 6 6 0.010687820 -0.000406223 0.011059947 7 6 -0.008751654 -0.000695954 0.008468410 8 1 0.000642788 -0.000120114 -0.000313389 9 1 0.000098890 -0.000396126 -0.000220776 10 1 -0.000523614 -0.000126636 0.000312091 11 1 -0.000231703 0.000120376 0.002412230 12 8 -0.006178367 0.000334737 0.002782388 13 1 -0.000538299 -0.000062105 -0.000418819 14 1 0.000396799 0.000549825 -0.000451882 15 1 -0.000074453 -0.000116921 -0.000109725 16 6 -0.008416649 -0.001124739 -0.004983786 17 6 -0.005306966 0.001028248 0.008154676 18 6 0.003976282 0.001463731 0.007077347 19 6 0.008586776 -0.000277010 -0.002281462 20 6 0.000466482 -0.001865101 -0.008518743 21 1 0.000162570 -0.000031319 -0.000121563 22 1 0.000007031 -0.000163672 -0.000042955 23 1 0.000148583 0.000074350 0.000388651 24 1 -0.000292555 0.000073839 0.000557741 25 1 -0.000020173 -0.000076018 -0.000007426 26 26 -0.000542236 0.006225849 -0.004993851 ------------------------------------------------------------------- Cartesian Forces: Max 0.011059947 RMS 0.003721939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012215015 RMS 0.002093692 Search for a local minimum. Step number 32 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 27 32 26 ITU= 0 0 0 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99142. Iteration 1 RMS(Cart)= 0.18231252 RMS(Int)= 0.01262060 Iteration 2 RMS(Cart)= 0.01733744 RMS(Int)= 0.00008339 Iteration 3 RMS(Cart)= 0.00010124 RMS(Int)= 0.00003743 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85781 0.00253 0.00747 0.00000 0.00747 2.86528 R2 2.05473 0.00064 0.00158 0.00000 0.00158 2.05631 R3 2.06195 0.00081 0.00205 0.00000 0.00205 2.06400 R4 2.06701 0.00010 -0.00006 0.00000 -0.00006 2.06695 R5 2.77522 0.00701 0.01808 0.00000 0.01808 2.79329 R6 2.29414 0.00673 0.00903 0.00000 0.00903 2.30317 R7 2.71932 -0.00036 -0.00982 0.00000 -0.00985 2.70947 R8 2.67875 0.01222 0.02549 0.00000 0.02548 2.70422 R9 3.91522 0.00117 0.02310 0.00000 0.02312 3.93834 R10 2.66775 0.00731 0.01096 0.00000 0.01098 2.67873 R11 2.04443 -0.00241 -0.00694 0.00000 -0.00694 2.03750 R12 3.91679 0.00132 0.02813 0.00000 0.02813 3.94492 R13 2.68614 0.00570 0.00761 0.00000 0.00760 2.69374 R14 2.04001 -0.00056 -0.00128 0.00000 -0.00128 2.03873 R15 2.65108 0.01130 0.02597 0.00000 0.02594 2.67702 R16 2.04018 -0.00022 -0.00185 0.00000 -0.00185 2.03833 R17 2.03865 -0.00070 -0.00198 0.00000 -0.00198 2.03667 R18 2.71196 -0.00671 -0.02035 0.00000 -0.02039 2.69157 R19 2.70557 -0.00532 -0.00878 0.00000 -0.00887 2.69670 R20 2.03822 -0.00002 0.00013 0.00000 0.00013 2.03835 R21 3.95000 -0.00200 -0.02355 0.00000 -0.02347 3.92652 R22 2.70336 -0.00514 -0.01758 0.00000 -0.01757 2.68579 R23 2.03991 -0.00062 -0.00117 0.00000 -0.00117 2.03874 R24 3.94627 -0.00164 -0.00662 0.00000 -0.00661 3.93966 R25 2.70924 -0.00570 -0.01943 0.00000 -0.01941 2.68983 R26 2.03950 -0.00041 -0.00082 0.00000 -0.00082 2.03868 R27 3.93706 -0.00115 -0.00364 0.00000 -0.00367 3.93339 R28 2.70314 -0.00524 -0.01350 0.00000 -0.01351 2.68963 R29 2.03802 -0.00002 -0.00003 0.00000 -0.00003 2.03799 R30 3.94160 -0.00160 -0.02324 0.00000 -0.02323 3.91837 R31 2.03866 -0.00014 -0.00008 0.00000 -0.00008 2.03858 R32 3.95179 -0.00217 -0.03057 0.00000 -0.03054 3.92125 A1 1.90705 0.00027 -0.00370 0.00000 -0.00370 1.90335 A2 1.94162 0.00004 0.00173 0.00000 0.00173 1.94335 A3 1.91819 0.00008 0.00056 0.00000 0.00056 1.91875 A4 1.91698 -0.00015 0.00027 0.00000 0.00027 1.91725 A5 1.90721 -0.00022 -0.00160 0.00000 -0.00160 1.90561 A6 1.87235 -0.00003 0.00280 0.00000 0.00280 1.87515 A7 2.05327 0.00123 0.00666 0.00000 0.00666 2.05993 A8 2.11763 -0.00162 -0.00738 0.00000 -0.00738 2.11024 A9 2.11206 0.00038 0.00072 0.00000 0.00072 2.11278 A10 2.23871 0.00064 -0.01443 0.00000 -0.01446 2.22425 A11 2.16969 -0.00058 0.01868 0.00000 0.01866 2.18835 A12 2.17885 -0.00305 0.00035 0.00000 0.00034 2.17919 A13 1.87454 -0.00005 -0.00407 0.00000 -0.00402 1.87052 A14 1.21584 0.00342 0.00166 0.00000 0.00169 1.21753 A15 1.88303 0.00122 0.00732 0.00000 0.00726 1.89029 A16 2.20026 -0.00004 0.00885 0.00000 0.00891 2.20918 A17 2.19960 -0.00116 -0.01672 0.00000 -0.01673 2.18287 A18 1.22385 0.00425 0.00638 0.00000 0.00637 1.23021 A19 2.17479 -0.00281 -0.01897 0.00000 -0.01897 2.15582 A20 1.87909 0.00254 0.00615 0.00000 0.00618 1.88527 A21 2.20026 -0.00104 0.00057 0.00000 0.00056 2.20082 A22 2.20350 -0.00148 -0.00644 0.00000 -0.00646 2.19704 A23 1.89912 -0.00339 -0.01137 0.00000 -0.01138 1.88774 A24 2.19048 0.00150 0.00678 0.00000 0.00679 2.19727 A25 2.19308 0.00190 0.00474 0.00000 0.00475 2.19783 A26 1.88898 -0.00032 0.00197 0.00000 0.00195 1.89093 A27 2.17353 0.00034 0.00264 0.00000 0.00265 2.17618 A28 2.22062 -0.00001 -0.00456 0.00000 -0.00455 2.21606 A29 1.88401 0.00006 0.00213 0.00000 0.00210 1.88611 A30 2.19901 0.00012 -0.00034 0.00000 -0.00034 2.19867 A31 2.19993 -0.00017 -0.00164 0.00000 -0.00161 2.19832 A32 2.17605 -0.00100 0.00501 0.00000 0.00502 2.18108 A33 1.88292 0.00031 0.00060 0.00000 0.00061 1.88353 A34 2.20030 -0.00030 0.00248 0.00000 0.00247 2.20277 A35 2.19960 0.00000 -0.00277 0.00000 -0.00276 2.19684 A36 2.17292 -0.00088 0.01593 0.00000 0.01592 2.18884 A37 1.88736 -0.00019 0.00020 0.00000 0.00021 1.88758 A38 2.19883 0.00026 -0.00198 0.00000 -0.00199 2.19684 A39 2.19682 -0.00006 0.00173 0.00000 0.00173 2.19855 A40 2.17567 -0.00074 0.00246 0.00000 0.00243 2.17810 A41 1.88310 -0.00009 0.00326 0.00000 0.00318 1.88629 A42 2.19884 0.00004 -0.01017 0.00000 -0.01019 2.18865 A43 2.20076 0.00006 0.00719 0.00000 0.00729 2.20804 A44 2.16554 -0.00091 0.00585 0.00000 0.00585 2.17139 A45 1.88737 -0.00008 -0.00619 0.00000 -0.00610 1.88127 A46 2.19931 0.00015 0.00791 0.00000 0.00791 2.20722 A47 2.19593 -0.00006 -0.00147 0.00000 -0.00156 2.19437 A48 2.16958 -0.00104 0.00108 0.00000 0.00107 2.17065 A49 2.38908 0.00153 -0.11340 0.00000 -0.11345 2.27563 A50 1.95290 0.00205 -0.03399 0.00000 -0.03408 1.91882 A51 2.00337 0.00163 0.06609 0.00000 0.06603 2.06940 A52 2.50785 0.00068 0.12484 0.00000 0.12487 2.63271 A53 2.36911 0.00073 -0.09806 0.00000 -0.09815 2.27096 A54 1.93965 0.00222 -0.00273 0.00000 -0.00286 1.93679 A55 2.00613 0.00239 0.09796 0.00000 0.09788 2.10401 A56 2.52327 0.00147 0.14075 0.00000 0.14075 2.66402 A57 3.05200 -0.00045 -0.14195 0.00000 -0.14198 2.91002 A58 1.17689 -0.00224 -0.00447 0.00000 -0.00448 1.17240 A59 1.17664 -0.00204 -0.00057 0.00000 -0.00057 1.17607 A60 1.17823 -0.00222 -0.00401 0.00000 -0.00400 1.17424 A61 1.17610 -0.00229 0.00013 0.00000 0.00008 1.17618 A62 1.17594 -0.00218 -0.00076 0.00000 -0.00080 1.17515 A63 3.18001 -0.00041 0.06552 0.00000 0.06546 3.24547 A64 3.20394 -0.00003 0.13996 0.00000 0.14001 3.34394 D1 -3.05318 -0.00003 0.00039 0.00000 0.00039 -3.05279 D2 0.11128 -0.00001 0.00055 0.00000 0.00055 0.11182 D3 -0.93371 -0.00002 -0.00063 0.00000 -0.00063 -0.93434 D4 2.23075 0.00001 -0.00047 0.00000 -0.00047 2.23027 D5 1.13740 0.00002 0.00429 0.00000 0.00429 1.14169 D6 -1.98134 0.00004 0.00445 0.00000 0.00445 -1.97689 D7 0.04402 0.00034 -0.02469 0.00000 -0.02468 0.01934 D8 -3.12415 0.00102 -0.01147 0.00000 -0.01146 -3.13562 D9 1.62587 -0.00132 -0.02664 0.00000 -0.02666 1.59921 D10 -3.12035 0.00029 -0.02496 0.00000 -0.02495 3.13788 D11 -0.00534 0.00097 -0.01174 0.00000 -0.01173 -0.01708 D12 -1.53851 -0.00137 -0.02691 0.00000 -0.02693 -1.56544 D13 3.12248 0.00077 0.00846 0.00000 0.00848 3.13095 D14 0.00559 -0.00032 0.02654 0.00000 0.02653 0.03212 D15 0.00389 0.00019 -0.00315 0.00000 -0.00313 0.00077 D16 -3.11300 -0.00090 0.01493 0.00000 0.01493 -3.09807 D17 -3.12592 -0.00080 -0.00941 0.00000 -0.00941 -3.13533 D18 0.00413 0.00006 -0.00336 0.00000 -0.00336 0.00077 D19 -0.00619 -0.00023 0.00137 0.00000 0.00135 -0.00484 D20 3.12385 0.00063 0.00741 0.00000 0.00740 3.13125 D21 -1.04916 -0.00250 -0.00868 0.00000 -0.00868 -1.05784 D22 2.08089 -0.00164 -0.00264 0.00000 -0.00263 2.07826 D23 -1.02863 0.00093 0.18170 0.00000 0.18168 -0.84695 D24 -0.34738 0.00052 0.20342 0.00000 0.20341 -0.14397 D25 0.41849 -0.00023 0.19083 0.00000 0.19087 0.60937 D26 1.06955 -0.00035 0.16491 0.00000 0.16486 1.23441 D27 -3.09384 -0.00052 0.15796 0.00000 0.15794 -2.93590 D28 -2.41259 -0.00093 0.17968 0.00000 0.17967 -2.23291 D29 -1.64672 -0.00168 0.16709 0.00000 0.16713 -1.47958 D30 -0.99566 -0.00181 0.14117 0.00000 0.14112 -0.85453 D31 -0.00014 -0.00007 0.00373 0.00000 0.00371 0.00357 D32 -3.11531 -0.00079 -0.01228 0.00000 -0.01230 -3.12761 D33 3.11676 0.00103 -0.01355 0.00000 -0.01355 3.10320 D34 0.00159 0.00031 -0.02957 0.00000 -0.02956 -0.02797 D35 1.04099 0.00181 0.00547 0.00000 0.00548 1.04647 D36 -2.07418 0.00109 -0.01055 0.00000 -0.01052 -2.08470 D37 1.10731 0.00152 0.13306 0.00000 0.13308 1.24039 D38 1.78807 0.00128 0.17570 0.00000 0.17572 1.96379 D39 2.54852 0.00080 0.17076 0.00000 0.17080 2.71932 D40 -3.08924 0.00069 0.18069 0.00000 0.18056 -2.90868 D41 0.52688 0.00081 0.03565 0.00000 0.03554 0.56241 D42 -0.99913 0.00040 0.14920 0.00000 0.14924 -0.84989 D43 -0.31838 0.00017 0.19184 0.00000 0.19188 -0.12649 D44 0.44207 -0.00032 0.18691 0.00000 0.18697 0.62904 D45 1.08750 -0.00043 0.19683 0.00000 0.19672 1.28423 D46 -1.57957 -0.00031 0.05180 0.00000 0.05170 -1.52787 D47 -0.00373 -0.00007 -0.00287 0.00000 -0.00286 -0.00659 D48 -3.11280 -0.00049 -0.00847 0.00000 -0.00847 -3.12126 D49 3.11138 0.00066 0.01323 0.00000 0.01324 3.12462 D50 0.00231 0.00023 0.00763 0.00000 0.00763 0.00994 D51 0.00619 0.00017 0.00089 0.00000 0.00089 0.00708 D52 -3.12346 -0.00072 -0.00540 0.00000 -0.00540 -3.12886 D53 3.11520 0.00059 0.00654 0.00000 0.00655 3.12175 D54 -0.01445 -0.00031 0.00026 0.00000 0.00026 -0.01419 D55 -0.00314 0.00003 0.00213 0.00000 0.00211 -0.00103 D56 -3.11725 -0.00034 -0.01520 0.00000 -0.01522 -3.13247 D57 3.11638 0.00036 0.01127 0.00000 0.01128 3.12765 D58 0.00227 -0.00000 -0.00606 0.00000 -0.00606 -0.00379 D59 0.00425 0.00000 -0.00141 0.00000 -0.00137 0.00288 D60 3.11072 0.00035 0.00723 0.00000 0.00725 3.11797 D61 -3.11525 -0.00034 -0.01057 0.00000 -0.01055 -3.12581 D62 -0.00878 0.00001 -0.00193 0.00000 -0.00194 -0.01072 D63 -0.95954 0.00064 0.14436 0.00000 0.14434 -0.81520 D64 -2.76021 -0.00054 -0.00106 0.00000 -0.00105 -2.76126 D65 2.75977 0.00015 0.00115 0.00000 0.00114 2.76091 D66 0.00085 -0.00004 -0.00205 0.00000 -0.00206 -0.00121 D67 -3.12155 -0.00032 0.00057 0.00000 0.00057 -3.12098 D68 3.11497 0.00032 0.01531 0.00000 0.01531 3.13027 D69 -0.00743 0.00004 0.01794 0.00000 0.01794 0.01051 D70 -0.96667 -0.00042 0.11138 0.00000 0.11137 -0.85530 D71 -0.28666 0.00066 0.15743 0.00000 0.15745 -0.12921 D72 -2.76094 -0.00032 0.00444 0.00000 0.00444 -2.75650 D73 2.76248 0.00010 0.00232 0.00000 0.00232 2.76480 D74 0.00177 0.00004 0.00119 0.00000 0.00123 0.00300 D75 -3.10790 -0.00027 -0.01028 0.00000 -0.01028 -3.11818 D76 3.12420 0.00033 -0.00148 0.00000 -0.00146 3.12274 D77 0.01452 0.00001 -0.01296 0.00000 -0.01296 0.00156 D78 -0.30436 -0.00017 0.14188 0.00000 0.14188 -0.16248 D79 0.46965 0.00022 0.12132 0.00000 0.12139 0.59104 D80 2.76400 0.00012 -0.00371 0.00000 -0.00372 2.76028 D81 -2.75930 -0.00029 0.00007 0.00000 0.00002 -2.75928 D82 -0.00372 -0.00003 0.00015 0.00000 0.00010 -0.00363 D83 -3.11029 -0.00038 -0.00866 0.00000 -0.00868 -3.11896 D84 3.10591 0.00029 0.01137 0.00000 0.01136 3.11727 D85 -0.00065 -0.00007 0.00257 0.00000 0.00258 0.00193 D86 0.44146 -0.00039 0.12654 0.00000 0.12654 0.56800 D87 1.09664 0.00013 0.04485 0.00000 0.04502 1.14165 D88 -2.76248 -0.00037 -0.01342 0.00000 -0.01347 -2.77595 D89 2.75871 0.00054 -0.01121 0.00000 -0.01124 2.74748 D90 1.07291 -0.00019 0.10185 0.00000 0.10190 1.17482 D91 -1.46726 0.00063 0.19041 0.00000 0.19052 -1.27675 D92 -2.76292 -0.00025 -0.00749 0.00000 -0.00752 -2.77045 D93 2.75903 0.00025 -0.00343 0.00000 -0.00348 2.75554 Item Value Threshold Converged? Maximum Force 0.012215 0.000450 NO RMS Force 0.002094 0.000300 NO Maximum Displacement 0.829140 0.001800 NO RMS Displacement 0.188090 0.001200 NO Predicted change in Energy=-6.736181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087271 -0.335259 -0.157689 2 6 0 -0.023285 -0.079236 1.332683 3 6 0 1.226880 0.017130 2.115449 4 6 0 2.571136 -0.082568 1.626789 5 6 0 3.456251 0.082767 2.721595 6 6 0 2.672871 0.281011 3.895890 7 6 0 1.305910 0.246962 3.525672 8 1 0 0.455182 0.375021 4.174843 9 1 0 3.055340 0.454128 4.889473 10 1 0 4.534030 0.071462 2.674933 11 1 0 2.873418 -0.216893 0.600587 12 8 0 -1.111840 0.019505 1.871877 13 1 0 -0.905541 -0.288930 -0.600697 14 1 0 0.742512 0.394187 -0.638850 15 1 0 0.514121 -1.326555 -0.335158 16 6 0 3.450448 3.488256 2.487676 17 6 0 2.838365 3.319837 1.212658 18 6 0 1.429371 3.345463 1.397209 19 6 0 1.167109 3.527804 2.784304 20 6 0 2.415614 3.619552 3.461481 21 1 0 2.547869 3.740073 4.525308 22 1 0 0.188193 3.567199 3.235130 23 1 0 0.688104 3.225280 0.622650 24 1 0 3.350447 3.185941 0.272566 25 1 0 4.510866 3.501204 2.684725 26 26 0 2.257496 1.787064 2.500876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516239 0.000000 3 C 2.567109 1.478148 0.000000 4 C 3.068844 2.611040 1.433790 0.000000 5 C 4.451410 3.749998 2.311237 1.417520 0.000000 6 C 4.847331 3.737520 2.308785 2.300295 1.425466 7 C 3.923164 2.585027 1.431013 2.305460 2.301622 8 H 4.405757 2.917731 2.228162 3.343536 3.347202 9 H 5.908165 4.734254 3.351035 3.341796 2.235695 10 H 5.287991 4.753259 3.354582 2.230535 1.078849 11 H 2.889916 2.990953 2.249592 1.078196 2.219946 12 O 2.383876 1.218783 2.351370 3.692532 4.646877 13 H 1.088153 2.135487 3.466748 4.134194 5.495544 14 H 1.092222 2.167375 2.821869 2.950301 4.330583 15 H 1.093784 2.150884 2.884266 3.102910 4.470576 16 C 5.738309 5.111539 4.139024 3.776917 3.413518 17 C 4.775573 4.444901 3.784149 3.437917 3.624540 18 C 4.215051 3.720610 3.410963 3.620460 4.062933 19 C 4.974398 4.066323 3.574321 4.043009 4.136711 20 C 5.844665 4.915388 4.025212 4.134728 3.760213 21 H 6.677824 5.602750 4.627389 4.797347 4.177849 22 H 5.172097 4.118315 3.864653 4.646071 4.804704 23 H 3.694234 3.453990 3.579239 3.936491 4.684398 24 H 4.819988 4.813242 4.236404 3.622761 3.954570 25 H 6.508914 5.933472 4.821557 4.210131 3.577608 26 Fe 4.035109 3.170128 2.084080 2.087563 2.095317 6 7 8 9 10 6 C 0.000000 7 C 1.416616 0.000000 8 H 2.237141 1.077757 0.000000 9 H 1.078638 2.227863 2.697736 0.000000 10 H 2.235746 3.342951 4.356476 2.690194 0.000000 11 H 3.338734 3.350875 4.355862 4.344870 2.672769 12 O 4.299889 2.938075 2.808131 5.163348 5.702933 13 H 5.774872 4.712177 5.009808 6.810482 6.359919 14 H 4.929803 4.205037 4.822299 5.992922 5.045881 15 H 5.014601 4.243689 4.820679 6.076626 5.212942 16 C 3.588052 4.022744 4.637929 3.889816 3.589387 17 C 4.057288 4.140170 4.808955 4.666726 3.945310 18 C 4.144944 3.761157 4.181844 4.816586 4.689410 19 C 3.747614 3.366425 3.518591 4.176678 4.826430 20 C 3.376500 3.551046 3.857352 3.531051 4.206576 21 H 3.518082 3.839734 3.978158 3.344783 4.563708 22 H 4.172441 3.515349 3.338315 4.544072 5.605382 23 H 4.829297 4.204711 4.560296 5.611494 5.380481 24 H 4.693209 4.837399 5.613520 5.372683 4.107581 25 H 3.900614 4.644247 5.333109 4.032882 3.429834 26 Fe 2.094468 2.080297 2.836260 2.849327 2.855905 11 12 13 14 15 11 H 0.000000 12 O 4.189790 0.000000 13 H 3.965956 2.500263 0.000000 14 H 2.539760 3.143685 1.784428 0.000000 15 H 2.770063 3.053953 1.778375 1.762198 0.000000 16 C 4.197880 5.764192 6.540628 5.165399 6.306569 17 C 3.589472 5.189496 5.507112 4.047234 5.420959 18 C 3.925590 4.212488 4.759438 3.650663 5.066214 19 C 4.658633 4.281856 5.506502 4.660238 5.807085 20 C 4.807557 5.284894 6.542751 5.478591 6.518751 21 H 5.582740 5.854638 7.377996 6.412705 7.309649 22 H 5.335785 4.016799 5.547932 5.038154 6.066466 23 H 4.077332 3.882957 4.047956 3.099908 4.654768 24 H 3.451729 5.700536 5.563339 3.927581 5.364391 25 H 4.566082 6.663165 7.382179 5.907639 6.957077 26 Fe 2.829540 3.856465 4.892270 3.754086 4.558186 16 17 18 19 20 16 C 0.000000 17 C 1.424318 0.000000 18 C 2.300926 1.421260 0.000000 19 C 2.302865 2.303566 1.423398 0.000000 20 C 1.427030 2.307759 2.304131 1.423289 0.000000 21 H 2.242767 3.351811 3.345408 2.232185 1.078770 22 H 3.347720 3.342902 2.228821 1.078458 2.239505 23 H 3.343355 2.231742 1.078824 2.234662 3.346446 24 H 2.237880 1.078856 2.231771 3.345544 3.351285 25 H 1.078649 2.235428 3.343287 3.345346 2.237730 26 Fe 2.077827 2.084780 2.081461 2.073512 2.075036 21 22 23 24 25 21 H 0.000000 22 H 2.694905 0.000000 23 H 4.353674 2.681767 0.000000 24 H 4.363142 4.349942 2.685550 0.000000 25 H 2.701511 4.358074 4.352218 2.695269 0.000000 26 Fe 2.827876 2.826664 2.838871 2.848994 2.837209 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.062509 -1.004461 -1.050779 2 6 0 2.445080 -0.432834 0.210572 3 6 0 1.386073 0.587985 0.064446 4 6 0 0.837333 1.106376 -1.154533 5 6 0 -0.162940 2.055004 -0.824502 6 6 0 -0.240752 2.137471 0.596447 7 6 0 0.703964 1.234663 1.143488 8 1 0 0.890837 1.046064 2.188030 9 1 0 -0.920234 2.759510 1.157544 10 1 0 -0.767747 2.610490 -1.524187 11 1 0 1.099418 0.805504 -2.156180 12 8 0 2.828718 -0.787568 1.311670 13 1 0 3.753372 -1.800050 -0.779074 14 1 0 2.297730 -1.392325 -1.727257 15 1 0 3.607901 -0.222278 -1.586597 16 6 0 -2.610029 -0.307381 -0.536399 17 6 0 -1.707230 -1.205348 -1.174593 18 6 0 -0.965387 -1.872474 -0.162372 19 6 0 -1.405560 -1.388500 1.101779 20 6 0 -2.425323 -0.422095 0.873969 21 1 0 -2.943016 0.139034 1.636119 22 1 0 -1.012653 -1.693344 2.058736 23 1 0 -0.188217 -2.602688 -0.325644 24 1 0 -1.596246 -1.348822 -2.238091 25 1 0 -3.303144 0.353515 -1.032676 26 26 0 -0.655930 0.181365 -0.026508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1247061 0.6174158 0.5349183 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1252.1647297164 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.95D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 -0.000137 0.000019 Ang= -0.03 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999410 0.030675 0.015431 -0.000798 Ang= 3.94 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) = -1803.60910043 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050265 -0.000074618 0.000292694 2 6 -0.002083160 0.000798452 0.001859533 3 6 0.002014524 -0.000186787 -0.001367016 4 6 0.002961502 0.002819803 -0.001050809 5 6 -0.000458907 -0.000213430 0.000971963 6 6 -0.000705558 0.000279664 -0.000946491 7 6 -0.001325755 0.000162786 0.001197048 8 1 -0.000071462 0.000080599 -0.000087686 9 1 0.000029552 0.000014395 0.000069185 10 1 -0.000056906 0.000280502 -0.000327538 11 1 -0.000674641 -0.001172049 -0.000228320 12 8 0.001225578 -0.000041591 -0.000474040 13 1 0.000031256 0.000036416 -0.000054608 14 1 0.000121531 0.000000805 -0.000041715 15 1 0.000134626 0.000006921 -0.000084832 16 6 -0.000439669 0.000607700 0.001410100 17 6 0.000518408 0.000452450 0.000509834 18 6 0.000061641 0.000166072 0.000199421 19 6 -0.001122921 0.000954567 -0.000388835 20 6 0.000539212 0.000029446 -0.002986599 21 1 0.000716704 -0.000074755 -0.000235553 22 1 0.000240086 -0.000228040 0.000710806 23 1 -0.000378973 -0.000130511 0.000352646 24 1 0.000370773 -0.000325039 0.000338193 25 1 0.000061035 -0.000275167 0.000068799 26 26 -0.001658211 -0.003968591 0.000293819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003968591 RMS 0.000996595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001355242 RMS 0.000350708 Search for a local minimum. Step number 33 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 24 27 26 33 ITU= 0 0 0 0 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00229 0.00292 0.00455 0.01480 Eigenvalues --- 0.01686 0.01774 0.01798 0.01990 0.02258 Eigenvalues --- 0.03013 0.03145 0.03214 0.03379 0.03592 Eigenvalues --- 0.03623 0.03797 0.03852 0.04161 0.04222 Eigenvalues --- 0.04632 0.04945 0.05177 0.05436 0.05720 Eigenvalues --- 0.06220 0.07030 0.07190 0.07690 0.09995 Eigenvalues --- 0.11463 0.11798 0.12725 0.14388 0.15777 Eigenvalues --- 0.15907 0.15989 0.16003 0.16066 0.16417 Eigenvalues --- 0.17286 0.18102 0.19755 0.22996 0.24168 Eigenvalues --- 0.25013 0.26448 0.28557 0.31063 0.31463 Eigenvalues --- 0.32011 0.33870 0.34768 0.34821 0.34852 Eigenvalues --- 0.35198 0.35995 0.36134 0.36146 0.36150 Eigenvalues --- 0.36152 0.36154 0.36158 0.36173 0.36178 Eigenvalues --- 0.36261 0.36606 0.38948 0.41081 0.48176 Eigenvalues --- 0.61216 0.85554 RFO step: Lambda=-4.66843525D-04 EMin= 8.26660071D-05 Quartic linear search produced a step of -0.01415. Maximum step size ( 0.146) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.06881168 RMS(Int)= 0.00263524 Iteration 2 RMS(Cart)= 0.00243160 RMS(Int)= 0.00086717 Iteration 3 RMS(Cart)= 0.00002949 RMS(Int)= 0.00086708 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00086708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86528 -0.00008 0.00000 -0.00086 -0.00086 2.86442 R2 2.05631 -0.00001 0.00000 -0.00009 -0.00009 2.05622 R3 2.06400 0.00009 0.00000 -0.00017 -0.00017 2.06383 R4 2.06695 0.00006 -0.00000 0.00004 0.00004 2.06699 R5 2.79329 -0.00032 0.00000 -0.00114 -0.00114 2.79216 R6 2.30317 -0.00131 0.00000 -0.00302 -0.00302 2.30015 R7 2.70947 0.00072 -0.00000 0.00064 0.00106 2.71053 R8 2.70422 0.00036 0.00000 -0.00119 -0.00173 2.70249 R9 3.93834 -0.00121 0.00000 -0.00177 -0.00168 3.93666 R10 2.67873 -0.00010 0.00000 0.00127 0.00178 2.68050 R11 2.03750 0.00018 -0.00000 0.00030 0.00030 2.03780 R12 3.94492 -0.00108 0.00000 -0.00250 -0.00290 3.94202 R13 2.69374 0.00002 0.00000 0.00016 0.00054 2.69428 R14 2.03873 -0.00004 -0.00000 0.00006 0.00006 2.03879 R15 2.67702 -0.00057 0.00000 -0.00167 -0.00194 2.67508 R16 2.03833 0.00008 -0.00000 0.00006 0.00006 2.03839 R17 2.03667 0.00001 -0.00000 0.00017 0.00017 2.03684 R18 2.69157 -0.00032 -0.00000 0.00147 0.00130 2.69287 R19 2.69670 -0.00136 0.00000 0.00108 -0.00068 2.69601 R20 2.03835 0.00007 0.00000 0.00002 0.00002 2.03837 R21 3.92652 0.00019 -0.00000 0.00038 0.00151 3.92803 R22 2.68579 0.00070 -0.00000 0.00186 0.00273 2.68852 R23 2.03874 -0.00008 -0.00000 -0.00005 -0.00005 2.03869 R24 3.93966 -0.00027 -0.00000 -0.00427 -0.00453 3.93514 R25 2.68983 -0.00018 -0.00000 0.00129 0.00241 2.69224 R26 2.03868 0.00002 -0.00000 0.00006 0.00006 2.03874 R27 3.93339 -0.00008 0.00000 -0.00674 -0.00791 3.92548 R28 2.68963 0.00008 -0.00000 0.00228 0.00301 2.69263 R29 2.03799 0.00007 -0.00000 -0.00017 -0.00017 2.03782 R30 3.91837 0.00050 -0.00000 -0.00329 -0.00378 3.91459 R31 2.03858 -0.00015 -0.00000 -0.00002 -0.00002 2.03856 R32 3.92125 -0.00019 -0.00000 0.00218 0.00243 3.92368 A1 1.90335 0.00010 -0.00000 0.00048 0.00048 1.90383 A2 1.94335 -0.00004 0.00000 -0.00034 -0.00034 1.94300 A3 1.91875 0.00009 0.00000 -0.00002 -0.00002 1.91873 A4 1.91725 -0.00003 0.00000 0.00049 0.00049 1.91774 A5 1.90561 -0.00000 -0.00000 0.00000 0.00000 1.90561 A6 1.87515 -0.00013 0.00000 -0.00062 -0.00062 1.87453 A7 2.05993 -0.00049 0.00000 0.00010 0.00010 2.06003 A8 2.11024 0.00039 -0.00000 0.00022 0.00021 2.11046 A9 2.11278 0.00010 0.00000 -0.00028 -0.00028 2.11250 A10 2.22425 0.00068 -0.00000 0.00022 -0.00155 2.22270 A11 2.18835 -0.00099 0.00000 -0.00118 -0.00117 2.18719 A12 2.17919 0.00014 0.00000 -0.00126 -0.00099 2.17820 A13 1.87052 0.00031 -0.00000 0.00094 0.00268 1.87320 A14 1.21753 0.00006 -0.00000 0.00037 0.00085 1.21838 A15 1.89029 -0.00050 0.00000 -0.00147 -0.00330 1.88699 A16 2.20918 0.00000 0.00000 0.00735 0.00913 2.21830 A17 2.18287 0.00051 -0.00000 -0.00588 -0.00580 2.17707 A18 1.23021 -0.00044 0.00000 -0.00103 -0.00187 1.22835 A19 2.15582 0.00057 -0.00000 0.00054 0.00074 2.15656 A20 1.88527 0.00013 0.00000 0.00004 0.00085 1.88613 A21 2.20082 -0.00035 0.00000 -0.00063 -0.00103 2.19979 A22 2.19704 0.00022 -0.00000 0.00058 0.00018 2.19721 A23 1.88774 0.00048 -0.00000 0.00037 0.00044 1.88818 A24 2.19727 -0.00025 0.00000 0.00002 -0.00002 2.19725 A25 2.19783 -0.00024 0.00000 -0.00036 -0.00039 2.19744 A26 1.89093 -0.00042 0.00000 0.00012 -0.00067 1.89026 A27 2.17618 0.00010 0.00000 -0.00104 -0.00064 2.17553 A28 2.21606 0.00031 -0.00000 0.00091 0.00130 2.21737 A29 1.88611 -0.00010 0.00000 0.00034 0.00004 1.88616 A30 2.19867 0.00006 -0.00000 -0.00031 -0.00047 2.19821 A31 2.19832 0.00004 -0.00000 -0.00002 0.00043 2.19875 A32 2.18108 -0.00013 0.00000 0.00189 0.00237 2.18344 A33 1.88353 -0.00003 -0.00000 -0.00049 -0.00033 1.88319 A34 2.20277 -0.00017 0.00000 0.00206 0.00178 2.20455 A35 2.19684 0.00020 -0.00000 -0.00157 -0.00144 2.19540 A36 2.18884 -0.00029 0.00000 0.00085 0.00084 2.18968 A37 1.88758 -0.00012 -0.00000 0.00057 0.00060 1.88818 A38 2.19684 0.00031 -0.00000 -0.00009 -0.00012 2.19672 A39 2.19855 -0.00020 0.00000 -0.00056 -0.00058 2.19796 A40 2.17810 -0.00019 0.00000 -0.00367 -0.00399 2.17411 A41 1.88629 -0.00050 0.00000 -0.00057 -0.00202 1.88426 A42 2.18865 0.00026 -0.00000 -0.00094 -0.00106 2.18760 A43 2.20804 0.00023 -0.00000 0.00153 0.00312 2.21116 A44 2.17139 -0.00004 0.00000 0.00112 0.00115 2.17254 A45 1.88127 0.00075 -0.00000 0.00014 0.00170 1.88297 A46 2.20722 -0.00064 0.00000 -0.00219 -0.00177 2.20545 A47 2.19437 -0.00011 0.00000 0.00214 0.00014 2.19450 A48 2.17065 -0.00018 0.00000 0.00585 0.00589 2.17654 A49 2.27563 0.00042 -0.00001 -0.05140 -0.05115 2.22448 A50 1.91882 0.00016 -0.00000 -0.01623 -0.01498 1.90383 A51 2.06940 -0.00001 0.00001 0.02983 0.03126 2.10065 A52 2.63271 0.00007 0.00001 0.05699 0.05865 2.69136 A53 2.27096 -0.00013 -0.00001 -0.04580 -0.04602 2.22494 A54 1.93679 0.00015 0.00000 -0.01594 -0.01611 1.92068 A55 2.10401 0.00044 0.00001 0.02399 0.02365 2.12766 A56 2.66402 0.00047 0.00002 0.04878 0.04858 2.71260 A57 2.91002 -0.00049 -0.00002 -0.05411 -0.05460 2.85542 A58 1.17240 0.00006 -0.00000 0.00166 0.00192 1.17432 A59 1.17607 -0.00007 -0.00000 0.00139 0.00179 1.17786 A60 1.17424 0.00003 -0.00000 0.00234 0.00298 1.17721 A61 1.17618 -0.00039 0.00000 0.00115 0.00053 1.17671 A62 1.17515 -0.00022 0.00000 0.00139 0.00130 1.17644 A63 3.24547 -0.00007 0.00001 0.03123 0.03304 3.27851 A64 3.34394 -0.00042 0.00002 0.06174 0.06207 3.40602 D1 -3.05279 0.00004 0.00000 0.00211 0.00211 -3.05068 D2 0.11182 0.00003 0.00000 0.00026 0.00026 0.11208 D3 -0.93434 0.00005 -0.00000 0.00282 0.00282 -0.93152 D4 2.23027 0.00004 -0.00000 0.00097 0.00097 2.23124 D5 1.14169 -0.00007 0.00000 0.00182 0.00182 1.14351 D6 -1.97689 -0.00008 0.00000 -0.00003 -0.00003 -1.97692 D7 0.01934 -0.00007 -0.00000 -0.00108 -0.00045 0.01889 D8 -3.13562 -0.00021 -0.00000 -0.00383 -0.00372 -3.13933 D9 1.59921 0.00029 -0.00000 -0.00268 -0.00343 1.59578 D10 3.13788 -0.00005 -0.00000 0.00078 0.00140 3.13928 D11 -0.01708 -0.00019 -0.00000 -0.00198 -0.00186 -0.01894 D12 -1.56544 0.00031 -0.00000 -0.00082 -0.00157 -1.56701 D13 3.13095 -0.00029 0.00000 -0.00233 -0.00199 3.12896 D14 0.03212 -0.00047 0.00000 -0.00237 -0.00250 0.02962 D15 0.00077 -0.00016 -0.00000 0.00004 0.00082 0.00158 D16 -3.09807 -0.00034 0.00000 -0.00001 0.00031 -3.09776 D17 -3.13533 0.00029 -0.00000 0.00246 0.00226 -3.13307 D18 0.00077 0.00001 -0.00000 0.00033 0.00032 0.00109 D19 -0.00484 0.00017 0.00000 0.00017 -0.00048 -0.00532 D20 3.13125 -0.00010 0.00000 -0.00196 -0.00242 3.12883 D21 -1.05784 0.00052 -0.00000 0.00117 0.00160 -1.05624 D22 2.07826 0.00025 -0.00000 -0.00096 -0.00035 2.07791 D23 -0.84695 -0.00056 0.00002 0.04525 0.04570 -0.80125 D24 -0.14397 -0.00030 0.00002 0.05570 0.05620 -0.08777 D25 0.60937 -0.00033 0.00002 0.04903 0.04878 0.65814 D26 1.23441 -0.00046 0.00002 0.03122 0.02830 1.26272 D27 -2.93590 0.00062 0.00002 0.04644 0.04659 -2.88931 D28 -2.23291 0.00088 0.00002 0.05688 0.05709 -2.17582 D29 -1.47958 0.00085 0.00002 0.05021 0.04967 -1.42991 D30 -0.85453 0.00072 0.00002 0.03240 0.02920 -0.82534 D31 0.00357 0.00009 0.00000 -0.00023 -0.00084 0.00272 D32 -3.12761 0.00017 -0.00000 -0.00010 -0.00051 -3.12812 D33 3.10320 0.00025 -0.00000 0.00021 0.00011 3.10331 D34 -0.02797 0.00033 -0.00000 0.00034 0.00044 -0.02753 D35 1.04647 -0.00016 0.00000 0.00000 0.00013 1.04660 D36 -2.08470 -0.00008 -0.00000 0.00013 0.00047 -2.08424 D37 1.24039 -0.00019 0.00002 0.06024 0.06205 1.30244 D38 1.96379 -0.00012 0.00002 0.06508 0.06595 2.02974 D39 2.71932 0.00018 0.00002 0.05799 0.05791 2.77724 D40 -2.90868 0.00028 0.00002 0.04368 0.04129 -2.86738 D41 0.56241 0.00076 0.00001 0.10938 0.10592 0.66833 D42 -0.84989 -0.00054 0.00002 0.06789 0.07008 -0.77982 D43 -0.12649 -0.00047 0.00002 0.07273 0.07398 -0.05251 D44 0.62904 -0.00017 0.00002 0.06563 0.06594 0.69498 D45 1.28423 -0.00007 0.00003 0.05132 0.04932 1.33355 D46 -1.52787 0.00041 0.00001 0.11702 0.11395 -1.41392 D47 -0.00659 0.00002 -0.00000 0.00034 0.00054 -0.00605 D48 -3.12126 0.00004 -0.00000 -0.00088 -0.00064 -3.12191 D49 3.12462 -0.00007 0.00000 0.00020 0.00020 3.12482 D50 0.00994 -0.00005 0.00000 -0.00102 -0.00098 0.00896 D51 0.00708 -0.00012 0.00000 -0.00032 -0.00004 0.00704 D52 -3.12886 0.00016 -0.00000 0.00188 0.00197 -3.12689 D53 3.12175 -0.00014 0.00000 0.00091 0.00115 3.12290 D54 -0.01419 0.00014 0.00000 0.00311 0.00316 -0.01103 D55 -0.00103 0.00003 0.00000 -0.00028 -0.00060 -0.00163 D56 -3.13247 0.00018 -0.00000 -0.00117 -0.00144 -3.13391 D57 3.12765 -0.00015 0.00000 0.00013 0.00007 3.12773 D58 -0.00379 0.00001 -0.00000 -0.00076 -0.00077 -0.00456 D59 0.00288 -0.00008 -0.00000 0.00092 0.00163 0.00451 D60 3.11797 -0.00007 0.00000 0.00458 0.00468 3.12265 D61 -3.12581 0.00010 -0.00000 0.00051 0.00097 -3.12484 D62 -0.01072 0.00011 -0.00000 0.00416 0.00402 -0.00670 D63 -0.81520 0.00039 0.00002 0.03883 0.03821 -0.77700 D64 -2.76126 -0.00025 -0.00000 0.00057 0.00084 -2.76042 D65 2.76091 -0.00015 0.00000 -0.00033 -0.00046 2.76046 D66 -0.00121 0.00003 -0.00000 -0.00047 -0.00066 -0.00188 D67 -3.12098 0.00011 0.00000 0.00361 0.00364 -3.11734 D68 3.13027 -0.00013 0.00000 0.00045 0.00020 3.13047 D69 0.01051 -0.00005 0.00000 0.00452 0.00450 0.01501 D70 -0.85530 -0.00026 0.00001 0.05157 0.05251 -0.80279 D71 -0.12921 0.00027 0.00002 0.05838 0.05820 -0.07101 D72 -2.75650 -0.00021 0.00000 0.00262 0.00254 -2.75397 D73 2.76480 -0.00026 0.00000 0.00241 0.00209 2.76689 D74 0.00300 -0.00008 -0.00000 0.00104 0.00167 0.00467 D75 -3.11818 0.00015 -0.00000 -0.00036 -0.00026 -3.11844 D76 3.12274 -0.00015 -0.00000 -0.00303 -0.00263 3.12011 D77 0.00156 0.00008 -0.00000 -0.00443 -0.00456 -0.00301 D78 -0.16248 -0.00010 0.00002 0.06498 0.06579 -0.09669 D79 0.59104 0.00041 0.00001 0.05555 0.05588 0.64691 D80 2.76028 0.00024 -0.00000 0.00029 0.00008 2.76036 D81 -2.75928 -0.00013 0.00000 -0.00016 -0.00106 -2.76034 D82 -0.00363 0.00010 0.00000 -0.00121 -0.00203 -0.00566 D83 -3.11896 0.00010 -0.00000 -0.00474 -0.00502 -3.12399 D84 3.11727 -0.00014 0.00000 0.00017 -0.00013 3.11713 D85 0.00193 -0.00014 0.00000 -0.00337 -0.00312 -0.00120 D86 0.56800 -0.00000 0.00002 0.06023 0.05999 0.62799 D87 1.14165 0.00026 0.00000 0.04606 0.04856 1.19021 D88 -2.77595 0.00042 -0.00000 -0.00151 -0.00208 -2.77803 D89 2.74748 0.00050 -0.00000 -0.00172 -0.00199 2.74549 D90 1.17482 0.00024 0.00001 0.05633 0.05782 1.23264 D91 -1.27675 -0.00011 0.00002 -0.02188 -0.01882 -1.29557 D92 -2.77045 0.00051 -0.00000 0.00332 0.00232 -2.76813 D93 2.75554 0.00016 0.00000 0.00208 0.00056 2.75610 Item Value Threshold Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.307538 0.001800 NO RMS Displacement 0.069113 0.001200 NO Predicted change in Energy=-1.813980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147833 -0.330520 -0.195513 2 6 0 -0.003318 -0.077294 1.291308 3 6 0 1.224443 0.017817 2.107826 4 6 0 2.581388 -0.081626 1.653766 5 6 0 3.434828 0.085118 2.774422 6 6 0 2.618425 0.284457 3.926167 7 6 0 1.263252 0.249295 3.518533 8 1 0 0.393933 0.379267 4.142353 9 1 0 2.972707 0.458037 4.930101 10 1 0 4.513526 0.074153 2.757983 11 1 0 2.919402 -0.216648 0.638696 12 8 0 -1.104610 0.022125 1.800046 13 1 0 -0.832015 -0.281509 -0.666115 14 1 0 0.818036 0.398278 -0.656419 15 1 0 0.577848 -1.322190 -0.363107 16 6 0 3.458432 3.470629 2.402957 17 6 0 2.753618 3.296058 1.176825 18 6 0 1.360706 3.341897 1.462804 19 6 0 1.200903 3.542036 2.864270 20 6 0 2.498511 3.626606 3.446801 21 1 0 2.710611 3.761189 4.495905 22 1 0 0.256995 3.598745 3.382631 23 1 0 0.563914 3.219655 0.745791 24 1 0 3.193120 3.145962 0.203082 25 1 0 4.530452 3.472107 2.522454 26 26 0 2.245197 1.786761 2.518412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515786 0.000000 3 C 2.566281 1.477547 0.000000 4 C 3.066589 2.610000 1.434350 0.000000 5 C 4.449450 3.747913 2.309693 1.418462 0.000000 6 C 4.844611 3.734552 2.306652 2.301998 1.425751 7 C 3.921030 2.582903 1.430098 2.307454 2.301390 8 H 4.402436 2.914569 2.227037 3.345212 3.347357 9 H 5.905391 4.731185 3.348948 3.343461 2.235973 10 H 5.286414 4.751416 3.353200 2.230856 1.078879 11 H 2.896629 2.997935 2.255261 1.078356 2.217669 12 O 2.382274 1.217187 2.349306 3.690359 4.643262 13 H 1.088105 2.135404 3.466030 4.131964 5.493420 14 H 1.092132 2.166664 2.819746 2.945619 4.326239 15 H 1.093805 2.150491 2.884305 3.101766 4.470676 16 C 5.671053 5.080081 4.123071 3.734837 3.405910 17 C 4.671777 4.358131 3.735239 3.415536 3.650548 18 C 4.208055 3.685219 3.388824 3.639649 4.077859 19 C 5.046575 4.126003 3.604564 4.062264 4.116889 20 C 5.869496 4.962275 4.054561 4.119809 3.724368 21 H 6.731963 5.689359 4.682356 4.781389 4.123287 22 H 5.315463 4.237293 3.922261 4.683685 4.776412 23 H 3.696338 3.389574 3.541639 3.974050 4.709863 24 H 4.638812 4.668065 4.158008 3.591103 4.004869 25 H 6.407391 5.888041 4.799347 4.145176 3.568693 26 Fe 4.030781 3.168012 2.083190 2.086026 2.091973 6 7 8 9 10 6 C 0.000000 7 C 1.415590 0.000000 8 H 2.236982 1.077850 0.000000 9 H 1.078670 2.226731 2.697559 0.000000 10 H 2.236133 3.342663 4.356675 2.690648 0.000000 11 H 3.339036 3.354608 4.359899 4.344445 2.667804 12 O 4.295369 2.934548 2.803495 5.158660 5.699457 13 H 5.771907 4.709902 5.006090 6.807383 6.358125 14 H 4.924880 4.201265 4.817513 5.987936 5.041810 15 H 5.014293 4.243403 4.819539 6.076397 5.213496 16 C 3.630078 4.054666 4.687554 3.962082 3.574257 17 C 4.080061 4.121596 4.782273 4.710567 3.997251 18 C 4.122857 3.714795 4.109964 4.789294 4.721855 19 C 3.707940 3.357692 3.505396 4.113149 4.796976 20 C 3.378481 3.596838 3.931698 3.530562 4.141820 21 H 3.524311 3.922182 4.114534 3.341861 4.457030 22 H 4.105641 3.499977 3.310735 4.431005 5.561564 23 H 4.790740 4.123131 4.430951 5.562128 5.435305 24 H 4.730734 4.807004 5.568474 5.442263 4.207969 25 H 3.973332 4.696092 5.412995 4.160283 3.406149 26 Fe 2.092365 2.080447 2.836441 2.847986 2.852322 11 12 13 14 15 11 H 0.000000 12 O 4.195047 0.000000 13 H 3.972388 2.499691 0.000000 14 H 2.543854 3.142018 1.784621 0.000000 15 H 2.776455 3.052390 1.778355 1.761742 0.000000 16 C 4.123007 5.751264 6.473459 5.076496 6.238588 17 C 3.557552 5.098330 5.390007 3.937561 5.332315 18 C 3.971389 4.148784 4.740189 3.667491 5.069569 19 C 4.694052 4.340247 5.587117 4.735509 5.870678 20 C 4.778410 5.355985 6.578894 5.484752 6.534136 21 H 5.544804 5.983659 7.452521 6.437193 7.348430 22 H 5.401372 4.141347 5.712675 5.183789 6.192665 23 H 4.167490 3.757609 4.024953 3.160844 4.675276 24 H 3.401739 5.547895 5.357683 3.732229 5.208128 25 H 4.444203 6.646666 7.280978 5.773706 6.850899 26 Fe 2.828698 3.853725 4.887554 3.747562 4.555083 16 17 18 19 20 16 C 0.000000 17 C 1.425004 0.000000 18 C 2.302371 1.422705 0.000000 19 C 2.305286 2.306273 1.424675 0.000000 20 C 1.426669 2.308058 2.304756 1.424879 0.000000 21 H 2.241449 3.351789 3.346304 2.233714 1.078758 22 H 3.350428 3.345194 2.229323 1.078368 2.242608 23 H 3.344760 2.233032 1.078855 2.235539 3.347197 24 H 2.239475 1.078827 2.232271 3.347794 3.351897 25 H 1.078660 2.235810 3.344712 3.347778 2.237648 26 Fe 2.078624 2.082385 2.077277 2.071511 2.076320 21 22 23 24 25 21 H 0.000000 22 H 2.699259 0.000000 23 H 4.354874 2.681572 0.000000 24 H 4.363445 4.351479 2.685645 0.000000 25 H 2.699981 4.361006 4.353583 2.697093 0.000000 26 Fe 2.832924 2.825439 2.832328 2.847233 2.839507 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.053355 -1.009867 -1.049139 2 6 0 2.441903 -0.429230 0.210462 3 6 0 1.383634 0.591144 0.061982 4 6 0 0.831673 1.101023 -1.159789 5 6 0 -0.168565 2.050934 -0.829295 6 6 0 -0.241728 2.139735 0.591805 7 6 0 0.705029 1.241333 1.139912 8 1 0 0.895132 1.055802 2.184516 9 1 0 -0.919399 2.764294 1.152355 10 1 0 -0.776180 2.602609 -1.529609 11 1 0 1.085767 0.800321 -2.163714 12 8 0 2.827829 -0.777581 1.311033 13 1 0 3.743096 -1.805707 -0.775519 14 1 0 2.285014 -1.398943 -1.720722 15 1 0 3.598766 -0.232272 -1.591617 16 6 0 -2.565732 -0.361249 -0.641709 17 6 0 -1.609077 -1.288220 -1.147845 18 6 0 -0.938905 -1.874599 -0.038288 19 6 0 -1.476678 -1.310928 1.154513 20 6 0 -2.486995 -0.377499 0.782693 21 1 0 -3.069352 0.224681 1.462369 22 1 0 -1.153041 -1.545187 2.156141 23 1 0 -0.142952 -2.600861 -0.092438 24 1 0 -1.416461 -1.504052 -2.187163 25 1 0 -3.225421 0.254193 -1.232936 26 26 0 -0.657503 0.183473 -0.023144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1247141 0.6191425 0.5362924 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1252.9272912209 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.80D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999928 0.010705 0.005342 -0.001142 Ang= 1.38 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 11 forward-backward iterations SCF Done: E(RB3LYP) = -1803.60926069 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106681 -0.000253724 0.000043434 2 6 -0.000616618 0.000816193 0.000877818 3 6 0.002196977 -0.000235702 -0.002645760 4 6 0.003633471 0.002882802 0.000825800 5 6 -0.000346731 -0.000392197 0.000813952 6 6 0.000312200 0.000188325 -0.000336313 7 6 -0.001605994 0.000282517 0.001320334 8 1 0.000026111 -0.000027124 -0.000097127 9 1 0.000077057 -0.000022219 0.000042826 10 1 -0.000054736 0.000218820 -0.000245317 11 1 -0.001443660 -0.001175389 -0.000311735 12 8 -0.001060950 0.000065136 0.000541366 13 1 0.000008956 0.000047651 -0.000063285 14 1 0.000111496 0.000072053 -0.000096927 15 1 0.000117798 -0.000008437 -0.000089260 16 6 -0.000902825 0.000599731 0.000855409 17 6 -0.000284845 0.000646649 0.001172583 18 6 0.000479148 0.000505189 0.000862644 19 6 0.000073645 0.001123765 -0.001630512 20 6 -0.000451804 -0.000264681 -0.002654306 21 1 0.000624357 -0.000246730 -0.000214329 22 1 0.000396776 -0.000073589 0.000848002 23 1 -0.000357363 -0.000035545 0.000390032 24 1 0.000521710 -0.000334802 0.000376963 25 1 0.000029726 -0.000279800 0.000139837 26 26 -0.001590584 -0.004098889 -0.000726129 ------------------------------------------------------------------- Cartesian Forces: Max 0.004098889 RMS 0.001044685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001559630 RMS 0.000361746 Search for a local minimum. Step number 34 out of a maximum of 156 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 25 26 33 34 DE= -1.60D-04 DEPred=-1.81D-04 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 2.4573D-01 1.0291D+00 Trust test= 8.83D-01 RLast= 3.43D-01 DXMaxT set to 2.46D-01 ITU= 1 0 0 0 0 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00056 0.00232 0.00293 0.00442 0.01504 Eigenvalues --- 0.01617 0.01791 0.01800 0.02062 0.02149 Eigenvalues --- 0.03007 0.03124 0.03213 0.03381 0.03592 Eigenvalues --- 0.03608 0.03791 0.03849 0.04015 0.04225 Eigenvalues --- 0.04557 0.04953 0.05152 0.05406 0.05674 Eigenvalues --- 0.06190 0.07032 0.07174 0.07628 0.09292 Eigenvalues --- 0.11275 0.11775 0.12519 0.14309 0.15773 Eigenvalues --- 0.15894 0.15985 0.16001 0.16064 0.16416 Eigenvalues --- 0.17118 0.17577 0.19638 0.23058 0.24117 Eigenvalues --- 0.25011 0.26311 0.28593 0.31255 0.31973 Eigenvalues --- 0.32780 0.33812 0.34794 0.34820 0.34848 Eigenvalues --- 0.35401 0.35964 0.36137 0.36147 0.36151 Eigenvalues --- 0.36152 0.36153 0.36155 0.36173 0.36185 Eigenvalues --- 0.36293 0.36839 0.38739 0.40985 0.48790 Eigenvalues --- 0.58655 0.87235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 RFO step: Lambda=-3.32377075D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.22913 -1.22913 Iteration 1 RMS(Cart)= 0.08857674 RMS(Int)= 0.00431343 Iteration 2 RMS(Cart)= 0.00381809 RMS(Int)= 0.00267989 Iteration 3 RMS(Cart)= 0.00008473 RMS(Int)= 0.00267966 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00267966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86442 0.00027 -0.00105 -0.00066 -0.00171 2.86271 R2 2.05622 0.00002 -0.00011 -0.00035 -0.00046 2.05576 R3 2.06383 0.00016 -0.00021 -0.00003 -0.00023 2.06360 R4 2.06699 0.00007 0.00005 0.00013 0.00018 2.06717 R5 2.79216 0.00038 -0.00140 -0.00189 -0.00328 2.78887 R6 2.30015 0.00119 -0.00371 0.00024 -0.00346 2.29669 R7 2.71053 0.00052 0.00130 -0.00522 -0.00466 2.70587 R8 2.70249 0.00105 -0.00212 0.00087 -0.00277 2.69972 R9 3.93666 -0.00117 -0.00207 -0.01285 -0.01362 3.92304 R10 2.68050 0.00010 0.00219 -0.00209 0.00199 2.68249 R11 2.03780 -0.00001 0.00037 0.00019 0.00056 2.03836 R12 3.94202 -0.00124 -0.00357 -0.01810 -0.02204 3.91998 R13 2.69428 -0.00008 0.00066 -0.00655 -0.00534 2.68894 R14 2.03879 -0.00005 0.00007 0.00021 0.00028 2.03907 R15 2.67508 0.00034 -0.00238 -0.00186 -0.00580 2.66928 R16 2.03839 0.00006 0.00007 0.00049 0.00056 2.03896 R17 2.03684 -0.00008 0.00021 -0.00038 -0.00016 2.03668 R18 2.69287 -0.00081 0.00159 -0.00316 -0.00200 2.69087 R19 2.69601 -0.00156 -0.00084 0.00264 -0.00206 2.69395 R20 2.03837 0.00004 0.00003 -0.00007 -0.00005 2.03833 R21 3.92803 -0.00002 0.00185 0.00299 0.00763 3.93566 R22 2.68852 0.00010 0.00336 -0.00216 0.00381 2.69233 R23 2.03869 -0.00008 -0.00007 -0.00002 -0.00009 2.03860 R24 3.93514 -0.00033 -0.00556 0.00273 -0.00332 3.93181 R25 2.69224 -0.00096 0.00297 -0.00612 0.00071 2.69296 R26 2.03874 0.00001 0.00007 0.00008 0.00015 2.03889 R27 3.92548 0.00016 -0.00972 0.01160 -0.00170 3.92378 R28 2.69263 -0.00061 0.00369 -0.00424 0.00267 2.69531 R29 2.03782 0.00006 -0.00021 0.00026 0.00005 2.03787 R30 3.91459 0.00056 -0.00465 0.01745 0.01054 3.92513 R31 2.03856 -0.00012 -0.00003 -0.00018 -0.00021 2.03835 R32 3.92368 -0.00029 0.00298 0.00973 0.01254 3.93621 A1 1.90383 0.00007 0.00059 -0.00066 -0.00007 1.90376 A2 1.94300 -0.00000 -0.00042 -0.00028 -0.00070 1.94230 A3 1.91873 0.00011 -0.00002 0.00020 0.00019 1.91892 A4 1.91774 -0.00006 0.00060 -0.00041 0.00019 1.91793 A5 1.90561 -0.00001 0.00000 0.00080 0.00081 1.90642 A6 1.87453 -0.00011 -0.00076 0.00038 -0.00038 1.87415 A7 2.06003 -0.00066 0.00012 -0.00198 -0.00186 2.05817 A8 2.11046 0.00038 0.00026 0.00131 0.00157 2.11203 A9 2.11250 0.00028 -0.00034 0.00060 0.00026 2.11276 A10 2.22270 0.00091 -0.00190 0.01128 0.00403 2.22673 A11 2.18719 -0.00085 -0.00144 -0.00687 -0.00877 2.17842 A12 2.17820 -0.00003 -0.00122 -0.01240 -0.01325 2.16495 A13 1.87320 -0.00006 0.00330 -0.00459 0.00435 1.87755 A14 1.21838 0.00015 0.00104 0.00209 0.00499 1.22337 A15 1.88699 -0.00008 -0.00406 0.00445 -0.00558 1.88140 A16 2.21830 -0.00031 0.01122 -0.01418 0.00290 2.22120 A17 2.17707 0.00041 -0.00713 0.01114 0.00350 2.18057 A18 1.22835 0.00005 -0.00229 0.00898 0.00429 1.23264 A19 2.15656 0.00033 0.00091 0.02131 0.02235 2.17891 A20 1.88613 0.00025 0.00105 -0.00169 0.00224 1.88836 A21 2.19979 -0.00034 -0.00127 0.00037 -0.00238 2.19741 A22 2.19721 0.00009 0.00022 0.00121 -0.00005 2.19716 A23 1.88818 0.00019 0.00054 0.00051 0.00071 1.88889 A24 2.19725 -0.00016 -0.00003 -0.00153 -0.00140 2.19585 A25 2.19744 -0.00003 -0.00048 0.00102 0.00073 2.19817 A26 1.89026 -0.00029 -0.00083 0.00135 -0.00175 1.88851 A27 2.17553 0.00008 -0.00079 0.00008 0.00043 2.17597 A28 2.21737 0.00021 0.00160 -0.00146 0.00128 2.21864 A29 1.88616 -0.00019 0.00005 -0.00066 -0.00101 1.88515 A30 2.19821 0.00018 -0.00057 0.00285 0.00188 2.20008 A31 2.19875 0.00001 0.00053 -0.00225 -0.00094 2.19781 A32 2.18344 -0.00031 0.00291 -0.00853 -0.00410 2.17934 A33 1.88319 0.00002 -0.00041 -0.00003 -0.00010 1.88309 A34 2.20455 -0.00028 0.00219 -0.00347 -0.00186 2.20269 A35 2.19540 0.00026 -0.00178 0.00348 0.00195 2.19735 A36 2.18968 -0.00042 0.00103 -0.00674 -0.00532 2.18436 A37 1.88818 -0.00015 0.00074 0.00032 0.00148 1.88966 A38 2.19672 0.00028 -0.00015 0.00363 0.00372 2.20044 A39 2.19796 -0.00013 -0.00072 -0.00394 -0.00535 2.19261 A40 2.17411 -0.00019 -0.00490 -0.00136 -0.00694 2.16718 A41 1.88426 -0.00028 -0.00249 0.00228 -0.00445 1.87982 A42 2.18760 0.00017 -0.00130 0.00967 0.00855 2.19615 A43 2.21116 0.00011 0.00383 -0.01204 -0.00414 2.20702 A44 2.17254 -0.00010 0.00141 -0.00244 -0.00088 2.17166 A45 1.88297 0.00061 0.00209 -0.00189 0.00407 1.88704 A46 2.20545 -0.00047 -0.00217 -0.00519 -0.00520 2.20026 A47 2.19450 -0.00014 0.00017 0.00701 0.00111 2.19562 A48 2.17654 -0.00035 0.00724 -0.00560 0.00185 2.17840 A49 2.22448 0.00042 -0.06287 -0.00219 -0.06260 2.16187 A50 1.90383 0.00035 -0.01842 0.00295 -0.01088 1.89296 A51 2.10065 0.00024 0.03842 0.00630 0.04792 2.14857 A52 2.69136 0.00015 0.07209 0.00416 0.07912 2.77048 A53 2.22494 -0.00009 -0.05657 -0.00424 -0.05997 2.16497 A54 1.92068 0.00042 -0.01981 -0.00005 -0.01886 1.90182 A55 2.12766 0.00081 0.02907 0.00565 0.03430 2.16196 A56 2.71260 0.00070 0.05971 0.00668 0.06509 2.77769 A57 2.85542 -0.00054 -0.06711 -0.00450 -0.07221 2.78321 A58 1.17432 -0.00019 0.00236 -0.00380 -0.00061 1.17371 A59 1.17786 -0.00033 0.00220 -0.00479 -0.00096 1.17689 A60 1.17721 -0.00032 0.00366 -0.00532 0.00062 1.17783 A61 1.17671 -0.00058 0.00066 -0.00256 -0.00305 1.17366 A62 1.17644 -0.00050 0.00159 -0.00509 -0.00316 1.17328 A63 3.27851 -0.00010 0.04061 0.00152 0.04695 3.32546 A64 3.40602 -0.00023 0.07629 0.00552 0.08107 3.48708 D1 -3.05068 0.00001 0.00259 -0.01002 -0.00743 -3.05811 D2 0.11208 0.00006 0.00032 -0.00644 -0.00613 0.10596 D3 -0.93152 -0.00002 0.00346 -0.01115 -0.00769 -0.93921 D4 2.23124 0.00003 0.00119 -0.00758 -0.00639 2.22486 D5 1.14351 -0.00009 0.00223 -0.01072 -0.00849 1.13502 D6 -1.97692 -0.00004 -0.00004 -0.00714 -0.00718 -1.98410 D7 0.01889 -0.00005 -0.00056 0.00769 0.00896 0.02785 D8 -3.13933 -0.00013 -0.00457 -0.00793 -0.01205 3.13180 D9 1.59578 0.00026 -0.00421 0.00239 -0.00410 1.59169 D10 3.13928 -0.00009 0.00173 0.00412 0.00767 -3.13623 D11 -0.01894 -0.00017 -0.00229 -0.01151 -0.01335 -0.03228 D12 -1.56701 0.00022 -0.00193 -0.00118 -0.00539 -1.57239 D13 3.12896 -0.00015 -0.00245 -0.00838 -0.00967 3.11929 D14 0.02962 -0.00049 -0.00308 -0.04499 -0.04863 -0.01901 D15 0.00158 -0.00008 0.00100 0.00502 0.00854 0.01012 D16 -3.09776 -0.00042 0.00037 -0.03159 -0.03043 -3.12819 D17 -3.13307 0.00016 0.00278 0.01214 0.01412 -3.11894 D18 0.00109 0.00004 0.00039 0.00960 0.00987 0.01095 D19 -0.00532 0.00010 -0.00059 -0.00073 -0.00332 -0.00864 D20 3.12883 -0.00002 -0.00298 -0.00327 -0.00758 3.12125 D21 -1.05624 0.00023 0.00196 -0.00160 0.00122 -1.05503 D22 2.07791 0.00011 -0.00043 -0.00415 -0.00304 2.07487 D23 -0.80125 -0.00038 0.05617 -0.00757 0.05006 -0.75119 D24 -0.08777 -0.00021 0.06907 -0.00701 0.06329 -0.02448 D25 0.65814 -0.00044 0.05995 -0.01144 0.04825 0.70640 D26 1.26272 -0.00066 0.03479 -0.01315 0.01267 1.27538 D27 -2.88931 0.00056 0.05726 -0.00078 0.05737 -2.83194 D28 -2.17582 0.00073 0.07017 -0.00022 0.07060 -2.10523 D29 -1.42991 0.00050 0.06105 -0.00465 0.05556 -1.37435 D30 -0.82534 0.00028 0.03589 -0.00636 0.01997 -0.80536 D31 0.00272 0.00002 -0.00104 -0.00738 -0.01052 -0.00780 D32 -3.12812 0.00006 -0.00063 0.00387 0.00175 -3.12636 D33 3.10331 0.00033 0.00013 0.02739 0.02729 3.13060 D34 -0.02753 0.00037 0.00054 0.03865 0.03957 0.01204 D35 1.04660 -0.00009 0.00016 -0.00349 -0.00244 1.04417 D36 -2.08424 -0.00005 0.00057 0.00776 0.00983 -2.07440 D37 1.30244 -0.00010 0.07626 0.00524 0.08578 1.38822 D38 2.02974 0.00000 0.08106 0.00473 0.08819 2.11793 D39 2.77724 0.00017 0.07118 0.00168 0.07295 2.85019 D40 -2.86738 0.00011 0.05076 -0.00841 0.03540 -2.83198 D41 0.66833 0.00042 0.13019 0.01243 0.12988 0.79821 D42 -0.77982 -0.00061 0.08613 -0.01240 0.07955 -0.70026 D43 -0.05251 -0.00051 0.09093 -0.01291 0.08196 0.02945 D44 0.69498 -0.00034 0.08105 -0.01596 0.06672 0.76170 D45 1.33355 -0.00040 0.06063 -0.02604 0.02917 1.36272 D46 -1.41392 -0.00009 0.14006 -0.00520 0.12365 -1.29027 D47 -0.00605 0.00004 0.00067 0.00694 0.00850 0.00246 D48 -3.12191 0.00001 -0.00079 0.00677 0.00675 -3.11515 D49 3.12482 -0.00000 0.00025 -0.00430 -0.00379 3.12103 D50 0.00896 -0.00004 -0.00121 -0.00447 -0.00554 0.00342 D51 0.00704 -0.00009 -0.00005 -0.00380 -0.00318 0.00386 D52 -3.12689 0.00004 0.00242 -0.00119 0.00122 -3.12567 D53 3.12290 -0.00006 0.00141 -0.00367 -0.00146 3.12144 D54 -0.01103 0.00007 0.00388 -0.00106 0.00294 -0.00809 D55 -0.00163 0.00006 -0.00073 0.00151 0.00017 -0.00146 D56 -3.13391 0.00015 -0.00177 0.00396 0.00167 -3.13224 D57 3.12773 -0.00010 0.00009 -0.00476 -0.00483 3.12289 D58 -0.00456 -0.00001 -0.00095 -0.00231 -0.00333 -0.00789 D59 0.00451 -0.00011 0.00200 -0.00274 0.00102 0.00552 D60 3.12265 -0.00008 0.00575 -0.00560 0.00029 3.12294 D61 -3.12484 0.00005 0.00119 0.00349 0.00599 -3.11885 D62 -0.00670 0.00007 0.00494 0.00063 0.00526 -0.00144 D63 -0.77700 0.00051 0.04696 0.00053 0.04666 -0.73034 D64 -2.76042 -0.00040 0.00103 -0.00466 -0.00303 -2.76345 D65 2.76046 -0.00013 -0.00056 -0.00131 -0.00261 2.75784 D66 -0.00188 0.00002 -0.00082 0.00030 -0.00129 -0.00317 D67 -3.11734 0.00004 0.00447 -0.00028 0.00427 -3.11306 D68 3.13047 -0.00008 0.00024 -0.00218 -0.00281 3.12766 D69 0.01501 -0.00006 0.00553 -0.00276 0.00275 0.01776 D70 -0.80279 -0.00031 0.06454 -0.00011 0.06670 -0.73609 D71 -0.07101 0.00035 0.07153 0.00243 0.07315 0.00213 D72 -2.75397 -0.00033 0.00312 -0.00490 -0.00166 -2.75563 D73 2.76689 -0.00027 0.00257 -0.00218 -0.00050 2.76640 D74 0.00467 -0.00009 0.00205 -0.00198 0.00189 0.00656 D75 -3.11844 0.00007 -0.00032 0.00343 0.00351 -3.11493 D76 3.12011 -0.00010 -0.00324 -0.00126 -0.00347 3.11664 D77 -0.00301 0.00006 -0.00561 0.00416 -0.00185 -0.00485 D78 -0.09669 -0.00001 0.08087 0.00948 0.09155 -0.00514 D79 0.64691 0.00048 0.06868 0.01189 0.08060 0.72752 D80 2.76036 0.00020 0.00010 0.00442 0.00432 2.76468 D81 -2.76034 -0.00012 -0.00130 0.00541 0.00229 -2.75805 D82 -0.00566 0.00012 -0.00250 0.00292 -0.00180 -0.00745 D83 -3.12399 0.00010 -0.00617 0.00596 -0.00096 -3.12495 D84 3.11713 -0.00004 -0.00016 -0.00229 -0.00326 3.11388 D85 -0.00120 -0.00006 -0.00384 0.00075 -0.00242 -0.00362 D86 0.62799 0.00015 0.07373 0.01787 0.08944 0.71742 D87 1.19021 0.00047 0.05969 0.02697 0.09387 1.28408 D88 -2.77803 0.00038 -0.00256 0.01235 0.00837 -2.76966 D89 2.74549 0.00048 -0.00245 0.01220 0.00934 2.75483 D90 1.23264 0.00033 0.07107 0.01344 0.08854 1.32118 D91 -1.29557 0.00021 -0.02313 0.00114 -0.01089 -1.30646 D92 -2.76813 0.00026 0.00285 0.00678 0.00611 -2.76202 D93 2.75610 0.00003 0.00069 0.00760 0.00342 2.75953 Item Value Threshold Converged? Maximum Force 0.001560 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.396525 0.001800 NO RMS Displacement 0.088428 0.001200 NO Predicted change in Energy=-1.626908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229471 -0.306179 -0.238102 2 6 0 0.029936 -0.068916 1.244717 3 6 0 1.230368 0.012263 2.099343 4 6 0 2.600158 -0.076496 1.691798 5 6 0 3.408064 0.084736 2.847786 6 6 0 2.549996 0.282905 3.965445 7 6 0 1.213788 0.242180 3.509255 8 1 0 0.320964 0.371092 4.099017 9 1 0 2.867246 0.458212 4.981710 10 1 0 4.486828 0.081000 2.871363 11 1 0 2.975504 -0.233676 0.692845 12 8 0 -1.084911 0.027651 1.718928 13 1 0 -0.734828 -0.255951 -0.739148 14 1 0 0.910943 0.430179 -0.669211 15 1 0 0.669631 -1.294107 -0.402026 16 6 0 3.452915 3.444192 2.287741 17 6 0 2.637801 3.259067 1.134944 18 6 0 1.275559 3.335146 1.545236 19 6 0 1.244650 3.562971 2.951620 20 6 0 2.593655 3.636425 3.408899 21 1 0 2.906375 3.786965 4.430184 22 1 0 0.357018 3.643904 3.558655 23 1 0 0.412678 3.210417 0.909639 24 1 0 2.986672 3.081565 0.129684 25 1 0 4.531095 3.425119 2.312621 26 26 0 2.226564 1.779739 2.539036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514879 0.000000 3 C 2.562586 1.475809 0.000000 4 C 3.065522 2.608827 1.431886 0.000000 5 C 4.447355 3.742350 2.303862 1.419512 0.000000 6 C 4.837527 3.725163 2.301522 2.302424 1.422924 7 C 3.913088 2.574183 1.428631 2.307969 2.297210 8 H 4.390634 2.902643 2.225864 3.345111 3.343317 9 H 5.898184 4.721578 3.344589 3.343765 2.232846 10 H 5.286186 4.746824 3.347427 2.230628 1.079028 11 H 2.900451 3.001346 2.254822 1.078655 2.220870 12 O 2.380968 1.215354 2.346373 3.686640 4.632969 13 H 1.087862 2.134378 3.462798 4.130840 5.490512 14 H 1.092009 2.165269 2.818081 2.946953 4.327148 15 H 1.093898 2.149899 2.877130 3.097356 4.467829 16 C 5.552995 5.014639 4.093085 3.671183 3.406113 17 C 4.516226 4.229479 3.667789 3.381935 3.688294 18 C 4.187344 3.637242 3.369070 3.662696 4.099924 19 C 5.116174 4.192810 3.651590 4.082925 4.097470 20 C 5.868058 4.998589 4.087547 4.090752 3.686815 21 H 6.761105 5.769655 4.742383 4.745404 4.057361 22 H 5.480401 4.387064 4.010131 4.728447 4.741508 23 H 3.703691 3.318554 3.508875 4.025001 4.743272 24 H 4.383405 4.462188 4.047811 3.544424 4.067755 25 H 6.239611 5.797339 4.752671 4.046634 3.564514 26 Fe 4.006486 3.149280 2.075984 2.074365 2.089092 6 7 8 9 10 6 C 0.000000 7 C 1.412522 0.000000 8 H 2.234771 1.077764 0.000000 9 H 1.078969 2.224571 2.696347 0.000000 10 H 2.233629 3.338513 4.352667 2.686801 0.000000 11 H 3.340333 3.355926 4.360543 4.345663 2.670030 12 O 4.280717 2.921525 2.785545 5.143021 5.689923 13 H 5.763127 4.700443 4.991566 6.798027 6.357281 14 H 4.918152 4.193642 4.804953 5.980034 5.044258 15 H 5.009745 4.237263 4.811845 6.073281 5.213155 16 C 3.691028 4.093734 4.746976 4.064056 3.566601 17 C 4.108161 4.094725 4.742770 4.763932 4.066222 18 C 4.098509 3.664372 4.027241 4.756004 4.760286 19 C 3.672956 3.367426 3.515367 4.048903 4.758391 20 C 3.399668 3.665378 4.037795 3.556631 4.063753 21 H 3.552664 4.034657 4.296767 3.374360 4.319945 22 H 4.033726 3.508307 3.317317 4.298251 5.497452 23 H 4.740928 4.026190 4.271102 5.493750 5.499118 24 H 4.768254 4.756755 5.496205 5.517100 4.332511 25 H 4.065721 4.750532 5.499409 4.323768 3.390764 26 Fe 2.092788 2.081135 2.837100 2.850186 2.846919 11 12 13 14 15 11 H 0.000000 12 O 4.196202 0.000000 13 H 3.977143 2.499025 0.000000 14 H 2.560920 3.138259 1.784441 0.000000 15 H 2.764111 3.053508 1.778743 1.761472 0.000000 16 C 4.037118 5.708604 6.355337 4.928434 6.118251 17 C 3.536771 4.964038 5.219407 3.773543 5.193012 18 C 4.043869 4.067126 4.707021 3.670907 5.058554 19 C 4.744728 4.409633 5.667827 4.799601 5.930329 20 C 4.743462 5.423199 6.590575 5.453670 6.521898 21 H 5.489812 6.116675 7.505033 6.422896 7.360066 22 H 5.486799 4.305931 5.905262 5.339449 6.337877 23 H 4.298471 3.609393 4.006367 3.235855 4.698641 24 H 3.362751 5.331967 5.073800 3.460742 4.979749 25 H 4.293055 6.590507 7.112912 5.564755 6.674677 26 Fe 2.832520 3.835134 4.864193 3.720890 4.530168 16 17 18 19 20 16 C 0.000000 17 C 1.423946 0.000000 18 C 2.303059 1.424722 0.000000 19 C 2.308956 2.309446 1.425053 0.000000 20 C 1.425579 2.305476 2.302473 1.426294 0.000000 21 H 2.237468 3.348047 3.344642 2.235544 1.078648 22 H 3.352563 3.350291 2.234481 1.078393 2.241657 23 H 3.346169 2.237030 1.078936 2.232970 3.344315 24 H 2.237429 1.078779 2.235173 3.351077 3.348967 25 H 1.078636 2.235857 3.345966 3.350827 2.236101 26 Fe 2.082664 2.080626 2.076377 2.077089 2.082954 21 22 23 24 25 21 H 0.000000 22 H 2.698008 0.000000 23 H 4.352605 2.684827 0.000000 24 H 4.358709 4.357654 2.692652 0.000000 25 H 2.693459 4.361580 4.356123 2.696013 0.000000 26 Fe 2.840341 2.830183 2.827005 2.842093 2.840669 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.020362 -1.034878 -1.045483 2 6 0 2.425989 -0.428689 0.209155 3 6 0 1.380051 0.600386 0.050940 4 6 0 0.816542 1.092350 -1.170013 5 6 0 -0.174586 2.051690 -0.834835 6 6 0 -0.236354 2.149828 0.583357 7 6 0 0.713682 1.258645 1.129658 8 1 0 0.912110 1.079303 2.173707 9 1 0 -0.910137 2.779081 1.143920 10 1 0 -0.790914 2.595460 -1.533946 11 1 0 1.078608 0.800082 -2.174701 12 8 0 2.815503 -0.762441 1.310959 13 1 0 3.708410 -1.829439 -0.764940 14 1 0 2.242313 -1.431467 -1.701104 15 1 0 3.563419 -0.270068 -1.608304 16 6 0 -2.493626 -0.441983 -0.762350 17 6 0 -1.481821 -1.387416 -1.094054 18 6 0 -0.914156 -1.865827 0.121969 19 6 0 -1.569595 -1.215254 1.207294 20 6 0 -2.551565 -0.338531 0.658289 21 1 0 -3.206194 0.307569 1.221758 22 1 0 -1.344672 -1.350759 2.253228 23 1 0 -0.105420 -2.574561 0.209981 24 1 0 -1.187420 -1.683030 -2.088893 25 1 0 -3.098703 0.112260 -1.462459 26 26 0 -0.653652 0.189353 -0.018442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1203350 0.6253894 0.5398950 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1254.6006661151 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.70D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999876 0.014420 0.006327 -0.000800 Ang= 1.81 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) = -1803.60937988 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039094 -0.000347533 -0.000428321 2 6 0.001402895 -0.000264281 -0.000743325 3 6 -0.000483738 0.000239957 -0.002748804 4 6 0.004730697 -0.000155676 0.001749198 5 6 0.001968674 0.000135820 -0.001221393 6 6 0.001691510 0.000294334 0.002237855 7 6 -0.002890055 0.000740559 0.001600405 8 1 -0.000030594 -0.000052668 -0.000144799 9 1 0.000016886 -0.000070955 -0.000088515 10 1 -0.000070911 -0.000030593 -0.000119823 11 1 -0.001454208 -0.000058609 -0.000172634 12 8 -0.003872960 0.000368022 0.001420441 13 1 -0.000093512 0.000017065 -0.000264943 14 1 0.000156541 0.000148388 -0.000149496 15 1 0.000040631 0.000022396 -0.000097267 16 6 -0.001338757 0.000329978 0.001267899 17 6 -0.001214691 0.000671161 0.001144315 18 6 0.000046852 0.000377948 0.001123896 19 6 0.002646501 0.000612705 -0.002292571 20 6 -0.001084506 -0.001072697 -0.001181051 21 1 0.000341728 -0.000244022 -0.000011839 22 1 0.000230630 0.000088961 0.000182112 23 1 -0.000022263 -0.000002879 0.000015873 24 1 0.000285018 -0.000185237 0.000209088 25 1 0.000032709 -0.000082099 0.000028442 26 26 -0.001074169 -0.001480045 -0.001314745 ------------------------------------------------------------------- Cartesian Forces: Max 0.004730697 RMS 0.001190515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004132818 RMS 0.000576155 Search for a local minimum. Step number 35 out of a maximum of 156 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 25 34 35 DE= -1.19D-04 DEPred=-1.63D-04 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 4.1327D-01 1.3103D+00 Trust test= 7.33D-01 RLast= 4.37D-01 DXMaxT set to 4.13D-01 ITU= 1 1 0 0 0 0 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00092 0.00233 0.00293 0.00683 0.01359 Eigenvalues --- 0.01706 0.01795 0.01814 0.01977 0.02210 Eigenvalues --- 0.02987 0.03078 0.03206 0.03388 0.03590 Eigenvalues --- 0.03628 0.03785 0.03849 0.04020 0.04225 Eigenvalues --- 0.04483 0.04978 0.05112 0.05369 0.05652 Eigenvalues --- 0.06142 0.07038 0.07130 0.07505 0.09352 Eigenvalues --- 0.11184 0.11784 0.12489 0.14370 0.15783 Eigenvalues --- 0.15898 0.15985 0.15999 0.16060 0.16415 Eigenvalues --- 0.16760 0.17715 0.19674 0.23114 0.24098 Eigenvalues --- 0.25022 0.26254 0.28586 0.30849 0.31953 Eigenvalues --- 0.32949 0.33367 0.34761 0.34820 0.34840 Eigenvalues --- 0.35182 0.35953 0.36139 0.36150 0.36151 Eigenvalues --- 0.36153 0.36156 0.36159 0.36173 0.36183 Eigenvalues --- 0.36213 0.36933 0.38854 0.40644 0.50623 Eigenvalues --- 0.55818 0.91831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 RFO step: Lambda=-2.07951293D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91783 -0.90666 0.98883 Iteration 1 RMS(Cart)= 0.07275154 RMS(Int)= 0.00312575 Iteration 2 RMS(Cart)= 0.00380760 RMS(Int)= 0.00218578 Iteration 3 RMS(Cart)= 0.00002681 RMS(Int)= 0.00218569 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00218569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86271 0.00097 0.00099 0.00063 0.00162 2.86433 R2 2.05576 0.00020 0.00013 0.00031 0.00043 2.05619 R3 2.06360 0.00026 0.00019 0.00031 0.00050 2.06409 R4 2.06717 0.00001 -0.00005 0.00004 -0.00001 2.06716 R5 2.78887 0.00203 0.00139 0.00229 0.00368 2.79256 R6 2.29669 0.00413 0.00327 -0.00029 0.00298 2.29966 R7 2.70587 0.00221 -0.00066 0.00383 0.00299 2.70886 R8 2.69972 0.00240 0.00194 0.00319 0.00639 2.70611 R9 3.92304 -0.00012 0.00278 -0.00248 -0.00034 3.92270 R10 2.68249 0.00063 -0.00192 0.00024 -0.00306 2.67943 R11 2.03836 -0.00034 -0.00035 -0.00031 -0.00065 2.03771 R12 3.91998 -0.00038 0.00468 0.00154 0.00685 3.92683 R13 2.68894 0.00151 -0.00009 0.00251 0.00176 2.69070 R14 2.03907 -0.00007 -0.00008 -0.00007 -0.00015 2.03891 R15 2.66928 0.00264 0.00239 0.00361 0.00696 2.67624 R16 2.03896 -0.00009 -0.00011 -0.00011 -0.00022 2.03874 R17 2.03668 -0.00006 -0.00016 -0.00001 -0.00017 2.03651 R18 2.69087 -0.00041 -0.00112 0.00038 -0.00041 2.69045 R19 2.69395 -0.00155 0.00084 -0.00087 0.00366 2.69762 R20 2.03833 0.00003 -0.00002 0.00007 0.00005 2.03837 R21 3.93566 -0.00038 -0.00212 -0.00179 -0.00642 3.92924 R22 2.69233 -0.00061 -0.00301 -0.00087 -0.00616 2.68617 R23 2.03860 -0.00007 0.00006 -0.00011 -0.00005 2.03855 R24 3.93181 -0.00028 0.00475 -0.00101 0.00423 3.93605 R25 2.69296 -0.00121 -0.00244 -0.00140 -0.00725 2.68571 R26 2.03889 0.00001 -0.00007 0.00005 -0.00002 2.03887 R27 3.92378 0.00022 0.00796 -0.00085 0.01023 3.93401 R28 2.69531 -0.00125 -0.00319 -0.00200 -0.00776 2.68754 R29 2.03787 -0.00008 0.00017 -0.00025 -0.00008 2.03779 R30 3.92513 -0.00028 0.00287 0.00037 0.00508 3.93021 R31 2.03835 0.00005 0.00004 0.00021 0.00025 2.03860 R32 3.93621 -0.00056 -0.00343 -0.00305 -0.00654 3.92967 A1 1.90376 0.00026 -0.00047 0.00192 0.00145 1.90521 A2 1.94230 -0.00001 0.00040 -0.00113 -0.00073 1.94156 A3 1.91892 0.00010 -0.00000 0.00019 0.00019 1.91910 A4 1.91793 -0.00014 -0.00050 -0.00006 -0.00056 1.91738 A5 1.90642 -0.00011 -0.00007 0.00001 -0.00006 1.90635 A6 1.87415 -0.00010 0.00065 -0.00096 -0.00032 1.87384 A7 2.05817 -0.00039 0.00006 -0.00037 -0.00032 2.05786 A8 2.11203 -0.00004 -0.00034 0.00020 -0.00014 2.11189 A9 2.11276 0.00042 0.00025 0.00020 0.00045 2.11321 A10 2.22673 0.00099 0.00120 0.00641 0.01190 2.23863 A11 2.17842 -0.00040 0.00188 -0.00397 -0.00193 2.17649 A12 2.16495 0.00012 0.00207 -0.00098 0.00063 2.16558 A13 1.87755 -0.00059 -0.00301 -0.00249 -0.00987 1.86769 A14 1.22337 0.00003 -0.00125 -0.00244 -0.00507 1.21830 A15 1.88140 0.00058 0.00372 0.00316 0.01150 1.89291 A16 2.22120 -0.00038 -0.00926 -0.00255 -0.01631 2.20489 A17 2.18057 -0.00020 0.00545 -0.00062 0.00475 2.18533 A18 1.23264 0.00049 0.00149 -0.00103 0.00238 1.23502 A19 2.17891 0.00001 -0.00257 0.00212 -0.00073 2.17818 A20 1.88836 0.00026 -0.00103 -0.00178 -0.00495 1.88341 A21 2.19741 -0.00025 0.00121 -0.00016 0.00215 2.19956 A22 2.19716 -0.00001 -0.00017 0.00194 0.00285 2.20001 A23 1.88889 -0.00015 -0.00049 0.00099 0.00054 1.88944 A24 2.19585 0.00002 0.00014 -0.00073 -0.00060 2.19525 A25 2.19817 0.00013 0.00032 -0.00030 -0.00002 2.19815 A26 1.88851 -0.00010 0.00081 0.00015 0.00282 1.89133 A27 2.17597 -0.00009 0.00060 -0.00155 -0.00188 2.17408 A28 2.21864 0.00019 -0.00139 0.00137 -0.00095 2.21770 A29 1.88515 -0.00010 0.00004 0.00028 0.00065 1.88579 A30 2.20008 0.00022 0.00031 0.00002 0.00059 2.20067 A31 2.19781 -0.00012 -0.00035 -0.00034 -0.00129 2.19652 A32 2.17934 -0.00027 -0.00200 -0.00135 -0.00464 2.17470 A33 1.88309 0.00001 0.00034 0.00002 0.00006 1.88315 A34 2.20269 -0.00006 -0.00161 0.00017 -0.00079 2.20190 A35 2.19735 0.00004 0.00127 -0.00022 0.00070 2.19804 A36 2.18436 -0.00025 -0.00039 -0.00178 -0.00244 2.18192 A37 1.88966 -0.00041 -0.00072 -0.00119 -0.00211 1.88754 A38 2.20044 0.00012 -0.00019 0.00055 0.00031 2.20075 A39 2.19261 0.00030 0.00102 0.00065 0.00196 2.19457 A40 2.16718 -0.00003 0.00451 -0.00096 0.00419 2.17137 A41 1.87982 0.00042 0.00237 0.00211 0.00807 1.88788 A42 2.19615 -0.00033 0.00034 -0.00036 0.00012 2.19627 A43 2.20702 -0.00009 -0.00274 -0.00184 -0.00836 2.19867 A44 2.17166 -0.00021 -0.00106 -0.00144 -0.00263 2.16904 A45 1.88704 0.00008 -0.00202 -0.00119 -0.00663 1.88041 A46 2.20026 -0.00006 0.00217 -0.00307 -0.00251 2.19774 A47 2.19562 -0.00002 -0.00023 0.00433 0.00917 2.20479 A48 2.17840 -0.00032 -0.00598 0.00031 -0.00589 2.17251 A49 2.16187 0.00026 0.05572 -0.00122 0.05281 2.21468 A50 1.89296 0.00009 0.01571 -0.00090 0.01090 1.90386 A51 2.14857 0.00006 -0.03484 0.00096 -0.03713 2.11144 A52 2.77048 -0.00017 -0.06450 0.00051 -0.06718 2.70331 A53 2.16497 0.00001 0.05044 -0.00040 0.04982 2.21479 A54 1.90182 0.00053 0.01748 0.00203 0.01873 1.92055 A55 2.16196 0.00083 -0.02620 0.00332 -0.02293 2.13903 A56 2.77769 0.00081 -0.05339 0.00376 -0.04928 2.72842 A57 2.78321 -0.00054 0.05992 -0.00256 0.05849 2.84170 A58 1.17371 -0.00022 -0.00185 0.00034 -0.00224 1.17148 A59 1.17689 -0.00054 -0.00169 -0.00104 -0.00399 1.17290 A60 1.17783 -0.00056 -0.00299 -0.00103 -0.00592 1.17192 A61 1.17366 -0.00039 -0.00028 0.00070 0.00151 1.17517 A62 1.17328 -0.00034 -0.00102 0.00085 -0.00043 1.17285 A63 3.32546 -0.00048 -0.03653 -0.00008 -0.04112 3.28434 A64 3.48708 -0.00014 -0.06804 0.00139 -0.06662 3.42047 D1 -3.05811 0.00004 -0.00147 0.00342 0.00195 -3.05616 D2 0.10596 0.00001 0.00025 0.00165 0.00190 0.10786 D3 -0.93921 0.00003 -0.00215 0.00391 0.00175 -0.93746 D4 2.22486 0.00001 -0.00043 0.00214 0.00170 2.22656 D5 1.13502 -0.00004 -0.00110 0.00212 0.00102 1.13604 D6 -1.98410 -0.00006 0.00062 0.00035 0.00097 -1.98313 D7 0.02785 -0.00006 -0.00029 0.00423 0.00251 0.03036 D8 3.13180 -0.00004 0.00467 0.00232 0.00663 3.13843 D9 1.59169 0.00010 0.00372 0.00896 0.01447 1.60615 D10 -3.13623 -0.00004 -0.00202 0.00600 0.00255 -3.13368 D11 -0.03228 -0.00002 0.00294 0.00409 0.00668 -0.02561 D12 -1.57239 0.00012 0.00199 0.01073 0.01451 -1.55788 D13 3.11929 -0.00003 0.00277 -0.00499 -0.00317 3.11612 D14 -0.01901 0.00001 0.00647 -0.00209 0.00493 -0.01408 D15 0.01012 -0.00005 -0.00151 -0.00329 -0.00678 0.00334 D16 -3.12819 -0.00001 0.00220 -0.00038 0.00132 -3.12686 D17 -3.11894 -0.00006 -0.00340 0.00309 0.00028 -3.11866 D18 0.01095 -0.00004 -0.00113 0.00048 -0.00059 0.01036 D19 -0.00864 -0.00001 0.00075 0.00169 0.00405 -0.00459 D20 3.12125 0.00001 0.00302 -0.00093 0.00318 3.12444 D21 -1.05503 0.00012 -0.00168 0.00059 -0.00187 -1.05690 D22 2.07487 0.00014 0.00059 -0.00202 -0.00274 2.07213 D23 -0.75119 0.00024 -0.04930 -0.00196 -0.05262 -0.80381 D24 -0.02448 0.00004 -0.06077 -0.00230 -0.06439 -0.08887 D25 0.70640 -0.00031 -0.05220 -0.00347 -0.05548 0.65092 D26 1.27538 -0.00062 -0.02903 -0.00243 -0.02358 1.25180 D27 -2.83194 0.00071 -0.05078 0.00420 -0.04737 -2.87931 D28 -2.10523 0.00051 -0.06225 0.00386 -0.05914 -2.16437 D29 -1.37435 0.00016 -0.05368 0.00269 -0.05023 -1.42459 D30 -0.80536 -0.00015 -0.03051 0.00373 -0.01834 -0.82370 D31 -0.00780 0.00009 0.00170 0.00366 0.00695 -0.00084 D32 -3.12636 0.00008 0.00036 0.00338 0.00481 -3.12156 D33 3.13060 0.00005 -0.00235 0.00083 -0.00109 3.12952 D34 0.01204 0.00004 -0.00369 0.00055 -0.00323 0.00880 D35 1.04417 -0.00026 0.00007 -0.00114 -0.00162 1.04254 D36 -2.07440 -0.00027 -0.00127 -0.00142 -0.00377 -2.07817 D37 1.38822 -0.00042 -0.06840 -0.00287 -0.07501 1.31321 D38 2.11793 -0.00015 -0.07246 -0.00105 -0.07553 2.04239 D39 2.85019 -0.00021 -0.06326 -0.00064 -0.06380 2.78638 D40 -2.83198 -0.00056 -0.04374 0.00028 -0.03697 -2.86896 D41 0.79821 -0.00062 -0.11541 -0.00931 -0.11602 0.68220 D42 -0.70026 -0.00047 -0.07583 -0.00148 -0.08223 -0.78250 D43 0.02945 -0.00021 -0.07989 0.00034 -0.08275 -0.05331 D44 0.76170 -0.00026 -0.07069 0.00075 -0.07102 0.69068 D45 1.36272 -0.00061 -0.05117 0.00167 -0.04419 1.31853 D46 -1.29027 -0.00067 -0.12284 -0.00793 -0.12324 -1.41350 D47 0.00246 -0.00011 -0.00123 -0.00265 -0.00449 -0.00203 D48 -3.11515 -0.00004 0.00008 -0.00086 -0.00141 -3.11656 D49 3.12103 -0.00010 0.00011 -0.00240 -0.00235 3.11868 D50 0.00342 -0.00004 0.00143 -0.00062 0.00073 0.00415 D51 0.00386 0.00008 0.00030 0.00059 0.00026 0.00412 D52 -3.12567 0.00006 -0.00205 0.00331 0.00116 -3.12450 D53 3.12144 0.00001 -0.00102 -0.00120 -0.00284 3.11860 D54 -0.00809 -0.00001 -0.00337 0.00151 -0.00193 -0.01003 D55 -0.00146 0.00007 0.00057 0.00061 0.00175 0.00029 D56 -3.13224 0.00009 0.00129 0.00327 0.00502 -3.12722 D57 3.12289 -0.00000 0.00032 -0.00179 -0.00130 3.12159 D58 -0.00789 0.00002 0.00104 0.00088 0.00197 -0.00592 D59 0.00552 -0.00016 -0.00169 -0.00293 -0.00614 -0.00062 D60 3.12294 -0.00005 -0.00465 0.00025 -0.00450 3.11844 D61 -3.11885 -0.00009 -0.00145 -0.00055 -0.00313 -3.12198 D62 -0.00144 0.00002 -0.00441 0.00263 -0.00148 -0.00292 D63 -0.73034 0.00060 -0.04161 0.00444 -0.03678 -0.76711 D64 -2.76345 -0.00029 -0.00058 0.00018 -0.00083 -2.76428 D65 2.75784 -0.00006 0.00067 0.00042 0.00183 2.75968 D66 -0.00317 0.00005 0.00076 0.00195 0.00332 0.00015 D67 -3.11306 -0.00003 -0.00395 0.00172 -0.00230 -3.11537 D68 3.12766 0.00003 0.00003 -0.00070 0.00004 3.12770 D69 0.01776 -0.00006 -0.00468 -0.00093 -0.00558 0.01218 D70 -0.73609 -0.00054 -0.05740 0.00016 -0.05954 -0.79563 D71 0.00213 0.00052 -0.06356 0.00307 -0.06026 -0.05812 D72 -2.75563 -0.00028 -0.00237 -0.00061 -0.00277 -2.75840 D73 2.76640 -0.00016 -0.00203 -0.00036 -0.00136 2.76504 D74 0.00656 -0.00015 -0.00180 -0.00375 -0.00710 -0.00053 D75 -3.11493 -0.00009 -0.00003 0.00087 0.00055 -3.11438 D76 3.11664 -0.00007 0.00289 -0.00352 -0.00154 3.11510 D77 -0.00485 -0.00002 0.00466 0.00110 0.00611 0.00125 D78 -0.00514 -0.00026 -0.07258 0.00151 -0.07253 -0.07767 D79 0.72752 0.00039 -0.06188 0.00152 -0.06084 0.66668 D80 2.76468 0.00017 -0.00044 0.00078 0.00070 2.76538 D81 -2.75805 -0.00010 0.00086 0.00082 0.00356 -2.75449 D82 -0.00745 0.00019 0.00216 0.00412 0.00817 0.00071 D83 -3.12495 0.00008 0.00505 0.00108 0.00672 -3.11823 D84 3.11388 0.00013 0.00040 -0.00052 0.00063 3.11451 D85 -0.00362 0.00002 0.00329 -0.00356 -0.00082 -0.00444 D86 0.71742 0.00001 -0.06667 0.00263 -0.06257 0.65485 D87 1.28408 0.00052 -0.05573 -0.00004 -0.06251 1.22157 D88 -2.76966 0.00014 0.00137 0.00124 0.00404 -2.76561 D89 2.75483 0.00002 0.00120 0.00050 0.00229 2.75712 D90 1.32118 0.00032 -0.06445 0.00474 -0.06405 1.25713 D91 -1.30646 0.00064 0.01951 0.01346 0.02513 -1.28134 D92 -2.76202 -0.00024 -0.00280 0.00371 0.00365 -2.75837 D93 2.75953 -0.00019 -0.00083 0.00404 0.00713 2.76666 Item Value Threshold Converged? Maximum Force 0.004133 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.342033 0.001800 NO RMS Displacement 0.075391 0.001200 NO Predicted change in Energy=-6.862209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156162 -0.316190 -0.202204 2 6 0 0.005059 -0.067776 1.285383 3 6 0 1.234331 0.012014 2.101648 4 6 0 2.596778 -0.082832 1.666245 5 6 0 3.440819 0.084027 2.793266 6 6 0 2.613136 0.284405 3.934385 7 6 0 1.261223 0.244372 3.514426 8 1 0 0.385932 0.375950 4.129193 9 1 0 2.958668 0.463209 4.940646 10 1 0 4.519722 0.080841 2.784084 11 1 0 2.934560 -0.242282 0.654696 12 8 0 -1.095103 0.038687 1.794527 13 1 0 -0.822545 -0.261918 -0.674570 14 1 0 0.829443 0.412701 -0.658787 15 1 0 0.584295 -1.308141 -0.373484 16 6 0 3.450562 3.464838 2.383671 17 6 0 2.731179 3.287076 1.167988 18 6 0 1.343175 3.337399 1.470421 19 6 0 1.202162 3.545902 2.869170 20 6 0 2.502770 3.624882 3.439079 21 1 0 2.735586 3.758619 4.483914 22 1 0 0.269866 3.605531 3.407787 23 1 0 0.534495 3.212973 0.767116 24 1 0 3.161035 3.127963 0.191455 25 1 0 4.523591 3.459366 2.493618 26 26 0 2.241240 1.778788 2.518305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515736 0.000000 3 C 2.564742 1.477757 0.000000 4 C 3.082558 2.619597 1.433468 0.000000 5 C 4.463405 3.755157 2.313463 1.417894 0.000000 6 C 4.848588 3.734074 2.309594 2.297736 1.423855 7 C 3.917745 2.577599 1.432011 2.303593 2.301396 8 H 4.392363 2.903311 2.227817 3.341322 3.346977 9 H 5.908503 4.729345 3.352137 3.339285 2.233268 10 H 5.302471 4.759241 3.356225 2.230262 1.078947 11 H 2.908476 3.001699 2.247023 1.078310 2.221769 12 O 2.382967 1.216929 2.349744 3.696106 4.644795 13 H 1.088091 2.136360 3.466001 4.147681 5.506527 14 H 1.092271 2.165702 2.818596 2.962229 4.340965 15 H 1.093892 2.150781 2.879520 3.116403 4.486220 16 C 5.642339 5.055402 4.112567 3.718819 3.405546 17 C 4.635910 4.324413 3.719987 3.409194 3.661234 18 C 4.189914 3.663333 3.386514 3.647992 4.090777 19 C 5.044126 4.123118 3.616419 4.069360 4.123339 20 C 5.856412 4.951029 4.055918 4.110830 3.719497 21 H 6.724373 5.685743 4.686790 4.766054 4.105882 22 H 5.331497 4.250636 3.943292 4.695903 4.778448 23 H 3.679363 3.363364 3.537921 3.990461 4.726765 24 H 4.587637 4.622727 4.131605 3.578072 4.014130 25 H 6.371555 5.858131 4.780910 4.116348 3.557400 26 Fe 4.017170 3.151254 2.075803 2.077990 2.094470 6 7 8 9 10 6 C 0.000000 7 C 1.416205 0.000000 8 H 2.237580 1.077676 0.000000 9 H 1.078853 2.227849 2.699081 0.000000 10 H 2.236001 3.343345 4.357135 2.689582 0.000000 11 H 3.337226 3.348872 4.353142 4.343692 2.674218 12 O 4.288403 2.924488 2.785297 5.148917 5.701513 13 H 5.774499 4.705965 4.994340 6.808379 6.373350 14 H 4.929021 4.198866 4.808618 5.990809 5.057830 15 H 5.020970 4.240799 4.811405 6.084021 5.233268 16 C 3.636090 4.055023 4.688286 3.973644 3.571396 17 C 4.084473 4.113951 4.769022 4.717936 4.011309 18 C 4.123674 3.708300 4.093355 4.786778 4.735117 19 C 3.709837 3.364512 3.507489 4.108445 4.797926 20 C 3.378801 3.602078 3.938631 3.529691 4.130053 21 H 3.519537 3.932376 4.133902 3.334381 4.427032 22 H 4.098548 3.505931 3.311207 4.410612 5.556413 23 H 4.788408 4.109555 4.401628 5.554833 5.455314 24 H 4.732393 4.792340 5.548022 5.449465 4.225247 25 H 3.975680 4.692684 5.413204 4.172994 3.390991 26 Fe 2.092073 2.075361 2.829325 2.848365 2.853969 11 12 13 14 15 11 H 0.000000 12 O 4.197182 0.000000 13 H 3.985369 2.502217 0.000000 14 H 2.566273 3.140463 1.784496 0.000000 15 H 2.777941 3.055256 1.778885 1.761474 0.000000 16 C 4.122906 5.722645 6.442126 5.044042 6.212787 17 C 3.572282 5.058163 5.349704 3.900736 5.301063 18 C 4.001503 4.114820 4.716610 3.653944 5.055386 19 C 4.717567 4.328145 5.581847 4.733112 5.870119 20 C 4.784787 5.339479 6.564072 5.469062 6.523105 21 H 5.541634 5.978702 7.445466 6.424633 7.341282 22 H 5.430080 4.145856 5.728539 5.200414 6.208144 23 H 4.208531 3.713119 3.999361 3.156219 4.663038 24 H 3.409462 5.498015 5.301905 3.678570 5.161178 25 H 4.428188 6.615096 7.243379 5.732936 6.816704 26 Fe 2.835217 3.831839 4.872957 3.735409 4.542802 16 17 18 19 20 16 C 0.000000 17 C 1.423726 0.000000 18 C 2.300293 1.421462 0.000000 19 C 2.301648 2.301935 1.421217 0.000000 20 C 1.427518 2.307409 2.302808 1.422187 0.000000 21 H 2.237971 3.349288 3.346248 2.236970 1.078781 22 H 3.344463 3.343078 2.230980 1.078350 2.233208 23 H 3.343670 2.234191 1.078926 2.230527 3.344123 24 H 2.236766 1.078754 2.232539 3.343952 3.350717 25 H 1.078661 2.236005 3.343181 3.343714 2.237188 26 Fe 2.079267 2.082866 2.081790 2.079779 2.079492 21 22 23 24 25 21 H 0.000000 22 H 2.694673 0.000000 23 H 4.353976 2.682773 0.000000 24 H 4.359350 4.351059 2.690227 0.000000 25 H 2.692173 4.353303 4.353666 2.695615 0.000000 26 Fe 2.833324 2.830987 2.834877 2.842627 2.834445 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.044279 -1.012281 -1.048347 2 6 0 2.431192 -0.429628 0.209467 3 6 0 1.381840 0.599309 0.054819 4 6 0 0.819405 1.118505 -1.157176 5 6 0 -0.180640 2.064905 -0.818559 6 6 0 -0.248777 2.140834 0.601637 7 6 0 0.704207 1.242279 1.140204 8 1 0 0.896991 1.047735 2.182495 9 1 0 -0.929026 2.757225 1.168423 10 1 0 -0.795713 2.614532 -1.514060 11 1 0 1.094086 0.836469 -2.161047 12 8 0 2.808571 -0.781305 1.311658 13 1 0 3.730900 -1.810624 -0.774223 14 1 0 2.275386 -1.398844 -1.720975 15 1 0 3.592262 -0.236242 -1.590638 16 6 0 -2.548713 -0.377355 -0.659382 17 6 0 -1.581547 -1.301809 -1.146178 18 6 0 -0.925304 -1.878436 -0.024839 19 6 0 -1.483815 -1.313562 1.153651 20 6 0 -2.488151 -0.383885 0.766836 21 1 0 -3.083555 0.225720 1.428382 22 1 0 -1.178526 -1.532187 2.164513 23 1 0 -0.124005 -2.600116 -0.059173 24 1 0 -1.372223 -1.517528 -2.182208 25 1 0 -3.200035 0.236689 -1.261247 26 26 0 -0.650729 0.185167 -0.023320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1192569 0.6240069 0.5383420 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.8512008482 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.80D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999876 -0.014863 -0.005187 -0.000293 Ang= -1.80 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) = -1803.60940178 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110430 -0.000049670 -0.000065378 2 6 0.000617591 -0.000383318 -0.000270760 3 6 0.001409117 0.000185366 0.001776479 4 6 0.002594691 0.000341836 -0.002861284 5 6 -0.000872406 0.000204058 -0.000286780 6 6 -0.000531807 0.000324957 0.000785563 7 6 -0.001779093 0.000307481 0.001127756 8 1 0.000001390 -0.000062513 0.000093476 9 1 -0.000133583 -0.000021906 0.000021973 10 1 -0.000156309 -0.000003900 -0.000159350 11 1 -0.000310902 -0.000039005 -0.000317002 12 8 -0.001096042 0.000227148 0.000621210 13 1 -0.000017036 0.000012482 -0.000079646 14 1 0.000104586 0.000046900 -0.000099454 15 1 0.000041194 0.000005226 -0.000025888 16 6 -0.000410711 0.000188169 0.001945072 17 6 0.001052582 0.000224572 0.000045584 18 6 -0.000658502 0.000013690 -0.000543807 19 6 -0.001545394 0.000176494 0.001991381 20 6 0.002627602 -0.000375337 -0.003430864 21 1 -0.000260436 -0.000002751 -0.000135571 22 1 -0.000239329 -0.000114776 -0.000069739 23 1 -0.000076477 0.000065546 0.000154062 24 1 0.000294243 -0.000061479 0.000169812 25 1 0.000072953 -0.000029565 -0.000151763 26 26 -0.000838352 -0.001179708 -0.000235081 ------------------------------------------------------------------- Cartesian Forces: Max 0.003430864 RMS 0.000897130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001476568 RMS 0.000359773 Search for a local minimum. Step number 36 out of a maximum of 156 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 25 26 33 34 35 36 DE= -2.19D-05 DEPred=-6.86D-05 R= 3.19D-01 Trust test= 3.19D-01 RLast= 3.77D-01 DXMaxT set to 4.13D-01 ITU= 0 1 1 0 0 0 0 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00113 0.00233 0.00293 0.00614 0.01336 Eigenvalues --- 0.01774 0.01797 0.01887 0.02143 0.02567 Eigenvalues --- 0.03011 0.03088 0.03219 0.03442 0.03599 Eigenvalues --- 0.03619 0.03793 0.03862 0.04126 0.04245 Eigenvalues --- 0.04346 0.04961 0.05125 0.05347 0.05644 Eigenvalues --- 0.06230 0.07032 0.07103 0.07452 0.09659 Eigenvalues --- 0.11130 0.11813 0.12469 0.14467 0.15743 Eigenvalues --- 0.15899 0.15988 0.16002 0.16064 0.16417 Eigenvalues --- 0.17090 0.17409 0.19692 0.23070 0.24247 Eigenvalues --- 0.25018 0.26223 0.28590 0.29885 0.31876 Eigenvalues --- 0.32570 0.33819 0.34501 0.34819 0.34832 Eigenvalues --- 0.34916 0.35969 0.36136 0.36150 0.36150 Eigenvalues --- 0.36152 0.36156 0.36162 0.36173 0.36183 Eigenvalues --- 0.36268 0.36815 0.38710 0.40591 0.49495 Eigenvalues --- 0.55151 0.90005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 RFO step: Lambda=-1.59298941D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.68923 0.61531 -0.43060 0.12607 Iteration 1 RMS(Cart)= 0.04516185 RMS(Int)= 0.00105774 Iteration 2 RMS(Cart)= 0.00099760 RMS(Int)= 0.00051018 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00051018 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86433 0.00029 -0.00092 0.00106 0.00014 2.86447 R2 2.05619 0.00005 -0.00026 0.00027 0.00001 2.05620 R3 2.06409 0.00014 -0.00020 0.00032 0.00011 2.06421 R4 2.06716 0.00002 0.00005 -0.00005 0.00000 2.06716 R5 2.79256 0.00015 -0.00200 0.00180 -0.00020 2.79235 R6 2.29966 0.00127 -0.00160 0.00195 0.00035 2.30001 R7 2.70886 0.00096 -0.00248 0.00516 0.00286 2.71172 R8 2.70611 0.00082 -0.00261 0.00215 -0.00016 2.70595 R9 3.92270 -0.00037 -0.00383 0.00055 -0.00358 3.91912 R10 2.67943 -0.00022 0.00133 -0.00083 0.00013 2.67956 R11 2.03771 0.00021 0.00034 -0.00018 0.00015 2.03786 R12 3.92683 -0.00026 -0.00847 0.00222 -0.00617 3.92067 R13 2.69070 0.00126 -0.00224 0.00359 0.00124 2.69194 R14 2.03891 -0.00015 0.00013 -0.00024 -0.00012 2.03879 R15 2.67624 -0.00032 -0.00368 0.00334 -0.00003 2.67621 R16 2.03874 -0.00003 0.00023 -0.00016 0.00007 2.03881 R17 2.03651 0.00004 -0.00002 -0.00001 -0.00003 2.03648 R18 2.69045 -0.00012 -0.00064 0.00050 -0.00001 2.69045 R19 2.69762 -0.00148 -0.00168 -0.00267 -0.00359 2.69403 R20 2.03837 0.00005 -0.00003 0.00002 -0.00001 2.03837 R21 3.92924 0.00015 0.00413 -0.00141 0.00218 3.93143 R22 2.68617 0.00098 0.00273 -0.00003 0.00233 2.68851 R23 2.03855 -0.00003 -0.00001 -0.00000 -0.00001 2.03854 R24 3.93605 0.00004 -0.00176 0.00077 -0.00098 3.93506 R25 2.68571 0.00057 0.00217 -0.00071 0.00079 2.68650 R26 2.03887 -0.00005 0.00005 -0.00005 -0.00000 2.03887 R27 3.93401 0.00010 -0.00270 0.00194 -0.00017 3.93385 R28 2.68754 0.00061 0.00285 -0.00117 0.00096 2.68850 R29 2.03779 0.00017 0.00006 -0.00001 0.00005 2.03784 R30 3.93021 0.00025 0.00211 -0.00060 0.00197 3.93218 R31 2.03860 -0.00019 -0.00014 0.00008 -0.00006 2.03854 R32 3.92967 -0.00057 0.00555 -0.00297 0.00264 3.93231 A1 1.90521 0.00009 -0.00053 0.00066 0.00012 1.90533 A2 1.94156 0.00005 0.00006 -0.00043 -0.00037 1.94119 A3 1.91910 0.00000 0.00000 0.00029 0.00029 1.91939 A4 1.91738 -0.00005 0.00017 -0.00032 -0.00015 1.91723 A5 1.90635 -0.00002 0.00026 -0.00006 0.00020 1.90656 A6 1.87384 -0.00007 0.00006 -0.00014 -0.00008 1.87376 A7 2.05786 -0.00040 -0.00048 -0.00019 -0.00067 2.05719 A8 2.11189 0.00033 0.00050 0.00000 0.00050 2.11239 A9 2.11321 0.00006 -0.00003 0.00021 0.00018 2.11339 A10 2.23863 -0.00016 -0.00228 -0.00050 -0.00171 2.23692 A11 2.17649 -0.00067 -0.00192 0.00077 -0.00110 2.17539 A12 2.16558 0.00023 -0.00411 0.00286 -0.00128 2.16430 A13 1.86769 0.00083 0.00405 -0.00021 0.00270 1.87039 A14 1.21830 0.00034 0.00299 -0.00125 0.00134 1.21964 A15 1.89291 -0.00098 -0.00486 0.00050 -0.00317 1.88974 A16 2.20489 0.00035 0.00480 -0.00275 0.00082 2.20571 A17 2.18533 0.00063 0.00032 0.00217 0.00240 2.18773 A18 1.23502 -0.00065 0.00080 -0.00156 -0.00032 1.23470 A19 2.17818 0.00022 0.00694 -0.00276 0.00419 2.18238 A20 1.88341 0.00066 0.00211 0.00003 0.00158 1.88499 A21 2.19956 -0.00049 -0.00126 -0.00015 -0.00113 2.19842 A22 2.20001 -0.00016 -0.00092 0.00017 -0.00048 2.19953 A23 1.88944 -0.00000 -0.00001 0.00042 0.00049 1.88993 A24 2.19525 0.00013 -0.00024 0.00015 -0.00012 2.19513 A25 2.19815 -0.00013 0.00028 -0.00060 -0.00036 2.19779 A26 1.89133 -0.00050 -0.00132 -0.00074 -0.00161 1.88972 A27 2.17408 0.00032 0.00080 0.00038 0.00095 2.17503 A28 2.21770 0.00017 0.00052 0.00038 0.00067 2.21836 A29 1.88579 0.00000 -0.00051 -0.00034 -0.00085 1.88495 A30 2.20067 -0.00013 0.00045 -0.00047 0.00002 2.20069 A31 2.19652 0.00013 0.00006 0.00082 0.00083 2.19735 A32 2.17470 0.00007 -0.00011 0.00007 -0.00030 2.17440 A33 1.88315 0.00001 -0.00001 0.00028 0.00018 1.88332 A34 2.20190 -0.00005 -0.00055 -0.00055 -0.00095 2.20095 A35 2.19804 0.00004 0.00056 0.00028 0.00078 2.19882 A36 2.18192 0.00001 -0.00097 0.00047 -0.00059 2.18133 A37 1.88754 -0.00015 0.00103 -0.00112 -0.00013 1.88741 A38 2.20075 0.00032 0.00105 -0.00052 0.00052 2.20127 A39 2.19457 -0.00017 -0.00216 0.00166 -0.00043 2.19414 A40 2.17137 0.00005 -0.00291 0.00128 -0.00151 2.16986 A41 1.88788 -0.00077 -0.00361 0.00064 -0.00224 1.88565 A42 2.19627 0.00017 0.00270 -0.00226 0.00041 2.19668 A43 2.19867 0.00060 0.00095 0.00164 0.00189 2.20056 A44 2.16904 0.00008 0.00040 0.00089 0.00130 2.17034 A45 1.88041 0.00091 0.00308 0.00054 0.00304 1.88345 A46 2.19774 -0.00054 -0.00058 0.00009 -0.00098 2.19676 A47 2.20479 -0.00038 -0.00253 -0.00062 -0.00207 2.20272 A48 2.17251 -0.00016 0.00165 -0.00091 0.00071 2.17322 A49 2.21468 0.00052 -0.02903 0.00063 -0.02885 2.18584 A50 1.90386 0.00015 -0.00481 0.00288 -0.00280 1.90106 A51 2.11144 -0.00017 0.02219 0.00409 0.02553 2.13697 A52 2.70331 0.00002 0.03758 0.00330 0.04030 2.74361 A53 2.21479 -0.00009 -0.02794 -0.00318 -0.03095 2.18384 A54 1.92055 -0.00006 -0.00953 0.00206 -0.00735 1.91320 A55 2.13903 -0.00000 0.01459 0.00597 0.02070 2.15972 A56 2.72842 0.00008 0.02901 0.00714 0.03617 2.76459 A57 2.84170 -0.00033 -0.03328 -0.00652 -0.03933 2.80237 A58 1.17148 0.00018 0.00027 0.00016 0.00032 1.17180 A59 1.17290 0.00016 0.00072 -0.00035 0.00012 1.17302 A60 1.17192 0.00026 0.00165 -0.00075 0.00054 1.17246 A61 1.17517 -0.00030 -0.00146 -0.00033 -0.00158 1.17359 A62 1.17285 0.00000 -0.00099 0.00002 -0.00106 1.17179 A63 3.28434 -0.00001 0.02291 0.00375 0.02565 3.30999 A64 3.42047 -0.00063 0.03756 -0.00024 0.03757 3.45804 D1 -3.05616 0.00003 -0.00313 -0.00018 -0.00332 -3.05948 D2 0.10786 -0.00002 -0.00249 -0.00134 -0.00382 0.10403 D3 -0.93746 0.00005 -0.00324 -0.00042 -0.00366 -0.94113 D4 2.22656 0.00001 -0.00260 -0.00158 -0.00417 2.22238 D5 1.13604 -0.00000 -0.00313 -0.00068 -0.00381 1.13222 D6 -1.98313 -0.00005 -0.00248 -0.00184 -0.00432 -1.98746 D7 0.03036 -0.00001 0.00201 -0.00016 0.00154 0.03190 D8 3.13843 0.00009 -0.00526 0.00247 -0.00287 3.13556 D9 1.60615 -0.00010 -0.00531 0.00178 -0.00314 1.60301 D10 -3.13368 0.00004 0.00137 0.00100 0.00206 -3.13162 D11 -0.02561 0.00013 -0.00590 0.00363 -0.00236 -0.02796 D12 -1.55788 -0.00005 -0.00595 0.00293 -0.00263 -1.56051 D13 3.11612 -0.00010 -0.00171 0.00076 -0.00128 3.11484 D14 -0.01408 0.00007 -0.01603 0.00775 -0.00809 -0.02217 D15 0.00334 -0.00016 0.00460 -0.00152 0.00257 0.00591 D16 -3.12686 0.00001 -0.00972 0.00548 -0.00424 -3.13110 D17 -3.11866 0.00005 0.00393 -0.00205 0.00201 -3.11665 D18 0.01036 -0.00008 0.00315 -0.00075 0.00238 0.01275 D19 -0.00459 0.00011 -0.00221 0.00010 -0.00168 -0.00627 D20 3.12444 -0.00002 -0.00299 0.00140 -0.00131 3.12313 D21 -1.05690 0.00056 0.00075 0.00066 0.00128 -1.05561 D22 2.07213 0.00043 -0.00003 0.00197 0.00166 2.07379 D23 -0.80381 -0.00025 0.02584 0.00473 0.03035 -0.77345 D24 -0.08887 0.00001 0.03220 0.00633 0.03822 -0.05065 D25 0.65092 0.00025 0.02579 0.00684 0.03246 0.68338 D26 1.25180 0.00032 0.00762 0.01198 0.02157 1.27337 D27 -2.87931 0.00038 0.02632 0.00463 0.03086 -2.84845 D28 -2.16437 0.00064 0.03268 0.00624 0.03873 -2.12564 D29 -1.42459 0.00088 0.02627 0.00675 0.03297 -1.39161 D30 -0.82370 0.00095 0.00810 0.01189 0.02207 -0.80163 D31 -0.00084 0.00014 -0.00526 0.00236 -0.00248 -0.00333 D32 -3.12156 0.00008 -0.00090 -0.00001 -0.00063 -3.12219 D33 3.12952 -0.00003 0.00864 -0.00458 0.00423 3.13374 D34 0.00880 -0.00009 0.01300 -0.00695 0.00608 0.01488 D35 1.04254 0.00011 -0.00026 -0.00025 -0.00072 1.04182 D36 -2.07817 0.00005 0.00411 -0.00262 0.00113 -2.07704 D37 1.31321 -0.00002 0.04161 -0.00311 0.03801 1.35122 D38 2.04239 -0.00010 0.04201 -0.00045 0.04120 2.08359 D39 2.78638 0.00016 0.03474 -0.00057 0.03415 2.82053 D40 -2.86896 0.00040 0.01706 0.00168 0.02005 -2.84891 D41 0.68220 0.00103 0.06225 -0.00805 0.05656 0.73876 D42 -0.78250 -0.00040 0.04095 -0.00482 0.03527 -0.74723 D43 -0.05331 -0.00048 0.04135 -0.00217 0.03846 -0.01485 D44 0.69068 -0.00021 0.03408 -0.00228 0.03140 0.72208 D45 1.31853 0.00002 0.01640 -0.00003 0.01731 1.33583 D46 -1.41350 0.00065 0.06159 -0.00976 0.05381 -1.35969 D47 -0.00203 -0.00007 0.00392 -0.00230 0.00144 -0.00059 D48 -3.11656 -0.00004 0.00257 -0.00125 0.00116 -3.11540 D49 3.11868 -0.00002 -0.00045 0.00007 -0.00042 3.11826 D50 0.00415 0.00002 -0.00179 0.00111 -0.00070 0.00345 D51 0.00412 -0.00002 -0.00104 0.00136 0.00016 0.00429 D52 -3.12450 0.00011 -0.00024 0.00001 -0.00022 -3.12473 D53 3.11860 -0.00006 0.00029 0.00033 0.00045 3.11905 D54 -0.01003 0.00008 0.00110 -0.00102 0.00006 -0.00997 D55 0.00029 -0.00000 -0.00042 -0.00015 -0.00048 -0.00019 D56 -3.12722 0.00004 -0.00087 -0.00017 -0.00097 -3.12819 D57 3.12159 -0.00002 -0.00108 0.00050 -0.00056 3.12103 D58 -0.00592 0.00003 -0.00153 0.00047 -0.00105 -0.00697 D59 -0.00062 0.00002 0.00201 -0.00028 0.00146 0.00084 D60 3.11844 0.00002 0.00090 0.00010 0.00099 3.11943 D61 -3.12198 0.00003 0.00267 -0.00090 0.00155 -3.12043 D62 -0.00292 0.00004 0.00155 -0.00052 0.00108 -0.00184 D63 -0.76711 0.00013 0.02082 0.00869 0.02955 -0.73756 D64 -2.76428 0.00000 -0.00077 0.00070 -0.00017 -2.76445 D65 2.75968 -0.00007 -0.00131 0.00101 -0.00015 2.75953 D66 0.00015 -0.00001 -0.00134 0.00052 -0.00068 -0.00053 D67 -3.11537 0.00003 0.00156 -0.00052 0.00104 -3.11433 D68 3.12770 -0.00006 -0.00089 0.00054 -0.00021 3.12749 D69 0.01218 -0.00002 0.00200 -0.00050 0.00151 0.01369 D70 -0.79563 -0.00018 0.03220 0.00365 0.03538 -0.76025 D71 -0.05812 0.00003 0.03366 0.00641 0.04007 -0.01805 D72 -2.75840 -0.00005 0.00003 -0.00093 -0.00086 -2.75926 D73 2.76504 -0.00028 0.00001 -0.00112 -0.00086 2.76418 D74 -0.00053 0.00002 0.00257 -0.00070 0.00158 0.00105 D75 -3.11438 0.00006 0.00093 -0.00171 -0.00083 -3.11520 D76 3.11510 -0.00001 -0.00025 0.00030 -0.00011 3.11499 D77 0.00125 0.00003 -0.00189 -0.00071 -0.00252 -0.00127 D78 -0.07767 -0.00026 0.04213 0.00158 0.04350 -0.03417 D79 0.66668 0.00021 0.03641 0.00350 0.03971 0.70639 D80 2.76538 0.00018 0.00109 -0.00091 0.00026 2.76564 D81 -2.75449 -0.00024 -0.00028 -0.00129 -0.00117 -2.75566 D82 0.00071 -0.00003 -0.00283 0.00061 -0.00188 -0.00116 D83 -3.11823 -0.00003 -0.00175 0.00021 -0.00143 -3.11966 D84 3.11451 -0.00007 -0.00117 0.00154 0.00051 3.11502 D85 -0.00444 -0.00008 -0.00009 0.00115 0.00096 -0.00348 D86 0.65485 -0.00043 0.03912 -0.00167 0.03796 0.69281 D87 1.22157 -0.00007 0.04189 -0.00174 0.03879 1.26037 D88 -2.76561 0.00020 0.00155 -0.00142 0.00038 -2.76523 D89 2.75712 0.00033 0.00238 -0.00182 0.00061 2.75774 D90 1.25713 -0.00031 0.03958 -0.00603 0.03250 1.28963 D91 -1.28134 -0.00061 -0.00875 0.00969 -0.00094 -1.28228 D92 -2.75837 0.00037 0.00043 -0.00106 0.00009 -2.75828 D93 2.76666 0.00004 -0.00124 -0.00083 -0.00116 2.76549 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.200190 0.001800 NO RMS Displacement 0.045320 0.001200 NO Predicted change in Energy=-8.165444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197783 -0.315583 -0.225912 2 6 0 0.018624 -0.068978 1.258935 3 6 0 1.232814 0.011147 2.097249 4 6 0 2.603758 -0.080467 1.683371 5 6 0 3.425512 0.087197 2.826710 6 6 0 2.576936 0.287688 3.953191 7 6 0 1.232584 0.245319 3.509900 8 1 0 0.346183 0.376055 4.108691 9 1 0 2.904349 0.467852 4.965290 10 1 0 4.504344 0.086040 2.837208 11 1 0 2.958908 -0.243795 0.678324 12 8 0 -1.090884 0.036292 1.748090 13 1 0 -0.772373 -0.265268 -0.716034 14 1 0 0.875823 0.417042 -0.669430 15 1 0 0.633783 -1.305260 -0.390377 16 6 0 3.451746 3.450040 2.328311 17 6 0 2.673843 3.273828 1.148987 18 6 0 1.301053 3.341685 1.516282 19 6 0 1.228466 3.558630 2.919390 20 6 0 2.556930 3.627002 3.423931 21 1 0 2.840434 3.764802 4.455597 22 1 0 0.323528 3.632412 3.501236 23 1 0 0.458505 3.221804 0.853090 24 1 0 3.056285 3.104908 0.154548 25 1 0 4.528624 3.432439 2.387682 26 26 0 2.230583 1.777572 2.527720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515810 0.000000 3 C 2.564200 1.477650 0.000000 4 C 3.080480 2.619770 1.434983 0.000000 5 C 4.460826 3.753557 2.312103 1.417961 0.000000 6 C 4.846567 3.732451 2.308172 2.299639 1.424513 7 C 3.916850 2.576689 1.431929 2.307047 2.302322 8 H 4.391943 2.902836 2.228266 3.344732 3.348012 9 H 5.906593 4.727860 3.350860 3.340958 2.233838 10 H 5.300045 4.757800 3.355004 2.229639 1.078884 11 H 2.906305 3.002156 2.248943 1.078391 2.223249 12 O 2.383519 1.217113 2.349919 3.697054 4.643689 13 H 1.088096 2.136517 3.465796 4.146029 5.504317 14 H 1.092331 2.165547 2.818990 2.961241 4.339666 15 H 1.093895 2.151057 2.877508 3.111488 4.481332 16 C 5.593948 5.031240 4.099151 3.687752 3.399678 17 C 4.572209 4.270437 3.690644 3.397319 3.678910 18 C 4.198577 3.652872 3.381518 3.665527 4.101493 19 C 5.095563 4.168977 3.641507 4.081936 4.109312 20 C 5.867786 4.979004 4.072810 4.095982 3.693417 21 H 6.749050 5.734033 4.715525 4.746298 4.064526 22 H 5.430848 4.338337 3.988928 4.721182 4.758765 23 H 3.707470 3.344765 3.529279 4.024485 4.745953 24 H 4.473874 4.529968 4.082951 3.562120 4.047636 25 H 6.295611 5.820145 4.759406 4.067145 3.549683 26 Fe 4.011990 3.148385 2.073911 2.074727 2.091559 6 7 8 9 10 6 C 0.000000 7 C 1.416187 0.000000 8 H 2.237912 1.077659 0.000000 9 H 1.078889 2.227662 2.699334 0.000000 10 H 2.236287 3.343995 4.357876 2.689701 0.000000 11 H 3.339631 3.352202 4.356371 4.345975 2.675434 12 O 4.287024 2.923383 2.784427 5.147670 5.700459 13 H 5.772806 4.705217 4.994039 6.806849 6.371239 14 H 4.927387 4.198043 4.807560 5.988953 5.056900 15 H 5.017960 4.239696 4.811564 6.081330 5.228219 16 C 3.661420 4.073214 4.718438 4.018302 3.561382 17 C 4.097558 4.101586 4.751309 4.742447 4.045098 18 C 4.110147 3.683298 4.053063 4.767089 4.754487 19 C 3.685943 3.365523 3.510219 4.067825 4.774622 20 C 3.381055 3.632776 3.990608 3.532239 4.083513 21 H 3.523090 3.983251 4.221994 3.336728 4.349836 22 H 4.058238 3.506972 3.312608 4.338033 5.522401 23 H 4.765230 4.064148 4.325487 5.520561 5.489859 24 H 4.753545 4.770904 5.516025 5.488204 4.290351 25 H 4.018627 4.720274 5.458586 4.251012 3.376544 26 Fe 2.090857 2.075688 2.831022 2.847995 2.850799 11 12 13 14 15 11 H 0.000000 12 O 4.198055 0.000000 13 H 3.983360 2.502857 0.000000 14 H 2.567564 3.139636 1.784453 0.000000 15 H 2.770386 3.057333 1.779020 1.761471 0.000000 16 C 4.075508 5.711901 6.396462 4.982058 6.159957 17 C 3.560401 5.001373 5.280143 3.834154 5.244000 18 C 4.038109 4.086651 4.721487 3.675825 5.067021 19 C 4.740806 4.377007 5.642859 4.782631 5.913175 20 C 4.762669 5.385925 6.585844 5.466769 6.524926 21 H 5.509145 6.057032 7.485960 6.429081 7.352436 22 H 5.471658 4.243366 5.846218 5.295100 6.294563 23 H 4.277024 3.653645 4.017074 3.218526 4.698005 24 H 3.390816 5.399518 5.174420 3.557805 5.061131 25 H 4.347482 6.597102 7.169843 5.637508 6.732993 26 Fe 2.834898 3.830408 4.869587 3.729367 4.535297 16 17 18 19 20 16 C 0.000000 17 C 1.423724 0.000000 18 C 2.301437 1.422696 0.000000 19 C 2.303072 2.303163 1.421636 0.000000 20 C 1.425620 2.305162 2.301687 1.422693 0.000000 21 H 2.235648 3.347011 3.344891 2.236265 1.078748 22 H 3.345857 3.344494 2.231619 1.078379 2.234747 23 H 3.344826 2.235617 1.078926 2.230670 3.343172 24 H 2.236236 1.078751 2.234104 3.345316 3.348254 25 H 1.078657 2.236008 3.344367 3.345098 2.235899 26 Fe 2.080421 2.082346 2.081702 2.080820 2.080887 21 22 23 24 25 21 H 0.000000 22 H 2.695023 0.000000 23 H 4.352756 2.683188 0.000000 24 H 4.356727 4.352762 2.692598 0.000000 25 H 2.690116 4.354632 4.354906 2.694799 0.000000 26 Fe 2.835086 2.832848 2.833805 2.841751 2.835346 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.037476 -1.016519 -1.048864 2 6 0 2.429845 -0.428058 0.208983 3 6 0 1.381101 0.601176 0.053226 4 6 0 0.814701 1.113244 -1.161745 5 6 0 -0.183557 2.061212 -0.821966 6 6 0 -0.248393 2.142214 0.598764 7 6 0 0.706350 1.246500 1.138900 8 1 0 0.902034 1.055856 2.181355 9 1 0 -0.927662 2.760372 1.164870 10 1 0 -0.801156 2.607807 -1.517520 11 1 0 1.090056 0.829624 -2.165073 12 8 0 2.810440 -0.775668 1.311561 13 1 0 3.726919 -1.812208 -0.774091 14 1 0 2.265491 -1.408274 -1.715013 15 1 0 3.580953 -0.242597 -1.598667 16 6 0 -2.514182 -0.411909 -0.723606 17 6 0 -1.521803 -1.352680 -1.119994 18 6 0 -0.920212 -1.876444 0.058065 19 6 0 -1.537577 -1.261435 1.181306 20 6 0 -2.524278 -0.356077 0.700885 21 1 0 -3.154070 0.278943 1.304051 22 1 0 -1.283103 -1.433605 2.214990 23 1 0 -0.115913 -2.594588 0.096197 24 1 0 -1.261619 -1.612976 -2.134022 25 1 0 -3.135821 0.172129 -1.383882 26 26 0 -0.649479 0.186058 -0.021131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1192463 0.6246963 0.5390125 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1254.1539900654 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.74D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999970 0.006996 0.003438 -0.000308 Ang= 0.89 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 10 forward-backward iterations SCF Done: E(RB3LYP) = -1803.60950719 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022132 -0.000048160 -0.000064238 2 6 0.000486060 -0.000382378 -0.000210765 3 6 0.001275467 0.000233975 0.000973487 4 6 0.001432034 -0.000162251 -0.001521396 5 6 -0.000577663 0.000168171 -0.000158589 6 6 -0.000240041 0.000184471 0.000675379 7 6 -0.001073871 0.000163569 0.000732134 8 1 -0.000000818 -0.000043966 0.000034695 9 1 -0.000071898 -0.000024815 -0.000020154 10 1 -0.000078572 -0.000019348 -0.000072126 11 1 -0.000318125 0.000140241 -0.000195171 12 8 -0.000928497 0.000166595 0.000430234 13 1 -0.000011662 0.000010158 -0.000087166 14 1 0.000076928 0.000045514 -0.000071873 15 1 0.000021562 0.000010826 -0.000020304 16 6 -0.000369001 0.000113880 0.001125381 17 6 0.000471002 0.000180357 0.000040631 18 6 -0.000269178 -0.000019668 -0.000356019 19 6 -0.000741933 0.000186347 0.001011147 20 6 0.001643808 -0.000491954 -0.001729389 21 1 -0.000219504 -0.000026476 -0.000033781 22 1 -0.000121446 -0.000059823 -0.000025127 23 1 -0.000031185 0.000035366 0.000097096 24 1 0.000193682 -0.000059477 0.000111700 25 1 0.000044428 0.000004286 -0.000113192 26 26 -0.000613709 -0.000305443 -0.000552593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729389 RMS 0.000527702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030387 RMS 0.000215863 Search for a local minimum. Step number 37 out of a maximum of 156 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 25 34 35 36 37 DE= -1.05D-04 DEPred=-8.17D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 6.9503D-01 6.2896D-01 Trust test= 1.29D+00 RLast= 2.10D-01 DXMaxT set to 6.29D-01 ITU= 1 0 1 1 0 0 0 0 -1 0 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00095 0.00232 0.00294 0.00637 0.01273 Eigenvalues --- 0.01774 0.01796 0.01855 0.02176 0.02502 Eigenvalues --- 0.02999 0.03061 0.03213 0.03428 0.03592 Eigenvalues --- 0.03618 0.03785 0.03857 0.04107 0.04240 Eigenvalues --- 0.04306 0.04967 0.05104 0.05298 0.05605 Eigenvalues --- 0.06180 0.07016 0.07074 0.07404 0.09692 Eigenvalues --- 0.11110 0.11796 0.12403 0.14563 0.15721 Eigenvalues --- 0.15896 0.15984 0.16002 0.16065 0.16415 Eigenvalues --- 0.16999 0.17339 0.19736 0.22954 0.24146 Eigenvalues --- 0.25013 0.25937 0.28578 0.29770 0.31583 Eigenvalues --- 0.32237 0.33696 0.34150 0.34817 0.34827 Eigenvalues --- 0.34878 0.35962 0.36132 0.36150 0.36151 Eigenvalues --- 0.36153 0.36157 0.36166 0.36174 0.36180 Eigenvalues --- 0.36250 0.36708 0.38528 0.40424 0.47569 Eigenvalues --- 0.50182 0.86020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 RFO step: Lambda=-8.34311880D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.53341 -1.56096 -0.12236 -0.07474 0.22465 Iteration 1 RMS(Cart)= 0.04309450 RMS(Int)= 0.00078451 Iteration 2 RMS(Cart)= 0.00087390 RMS(Int)= 0.00017938 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00017938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86447 0.00025 0.00062 0.00004 0.00066 2.86512 R2 2.05620 0.00005 0.00009 0.00003 0.00012 2.05633 R3 2.06421 0.00011 0.00023 0.00014 0.00037 2.06458 R4 2.06716 0.00001 -0.00003 -0.00002 -0.00005 2.06711 R5 2.79235 0.00028 0.00033 0.00058 0.00092 2.79327 R6 2.30001 0.00103 0.00165 -0.00042 0.00123 2.30124 R7 2.71172 0.00038 0.00477 -0.00263 0.00194 2.71366 R8 2.70595 0.00064 0.00039 0.00018 0.00060 2.70655 R9 3.91912 -0.00019 -0.00305 0.00051 -0.00243 3.91670 R10 2.67956 -0.00001 -0.00042 0.00064 0.00024 2.67980 R11 2.03786 0.00006 0.00010 -0.00022 -0.00012 2.03775 R12 3.92067 -0.00017 -0.00569 0.00102 -0.00459 3.91608 R13 2.69194 0.00078 0.00254 -0.00070 0.00177 2.69371 R14 2.03879 -0.00008 -0.00023 0.00015 -0.00008 2.03871 R15 2.67621 -0.00012 0.00106 -0.00124 -0.00024 2.67596 R16 2.03881 -0.00004 0.00001 -0.00013 -0.00012 2.03869 R17 2.03648 0.00001 -0.00006 -0.00006 -0.00012 2.03636 R18 2.69045 -0.00011 0.00001 -0.00031 -0.00029 2.69016 R19 2.69403 -0.00092 -0.00514 0.00002 -0.00520 2.68883 R20 2.03837 0.00003 -0.00001 0.00003 0.00002 2.03838 R21 3.93143 0.00005 0.00204 -0.00025 0.00191 3.93333 R22 2.68851 0.00043 0.00256 -0.00049 0.00246 2.69097 R23 2.03854 -0.00003 0.00002 -0.00006 -0.00005 2.03850 R24 3.93506 0.00003 -0.00011 -0.00050 -0.00071 3.93435 R25 2.68650 0.00030 0.00076 0.00026 0.00147 2.68797 R26 2.03887 -0.00003 -0.00004 -0.00002 -0.00006 2.03882 R27 3.93385 0.00007 0.00149 -0.00112 -0.00002 3.93383 R28 2.68850 0.00035 0.00060 0.00053 0.00136 2.68986 R29 2.03784 0.00009 0.00012 -0.00004 0.00008 2.03792 R30 3.93218 0.00010 0.00214 0.00036 0.00230 3.93448 R31 2.03854 -0.00010 -0.00007 0.00004 -0.00002 2.03851 R32 3.93231 -0.00036 0.00180 -0.00164 0.00007 3.93238 A1 1.90533 0.00010 0.00005 0.00100 0.00105 1.90639 A2 1.94119 0.00002 -0.00037 -0.00058 -0.00095 1.94025 A3 1.91939 0.00000 0.00041 0.00007 0.00048 1.91987 A4 1.91723 -0.00005 -0.00036 -0.00021 -0.00056 1.91666 A5 1.90656 -0.00003 0.00019 0.00011 0.00030 1.90686 A6 1.87376 -0.00005 0.00008 -0.00041 -0.00033 1.87343 A7 2.05719 -0.00023 -0.00076 -0.00018 -0.00094 2.05625 A8 2.11239 0.00015 0.00048 -0.00003 0.00045 2.11284 A9 2.11339 0.00008 0.00028 0.00023 0.00051 2.11390 A10 2.23692 -0.00009 -0.00321 0.00152 -0.00162 2.23530 A11 2.17539 -0.00041 -0.00006 -0.00232 -0.00241 2.17298 A12 2.16430 0.00014 0.00022 0.00141 0.00156 2.16586 A13 1.87039 0.00050 0.00316 0.00088 0.00404 1.87443 A14 1.21964 0.00024 0.00125 0.00070 0.00201 1.22165 A15 1.88974 -0.00059 -0.00360 -0.00109 -0.00468 1.88505 A16 2.20571 0.00018 -0.00078 0.00076 0.00006 2.20577 A17 2.18773 0.00041 0.00433 0.00032 0.00463 2.19236 A18 1.23470 -0.00039 -0.00078 -0.00081 -0.00154 1.23316 A19 2.18238 0.00005 0.00294 -0.00224 0.00062 2.18300 A20 1.88499 0.00046 0.00203 0.00097 0.00302 1.88801 A21 2.19842 -0.00030 -0.00121 -0.00051 -0.00173 2.19669 A22 2.19953 -0.00015 -0.00084 -0.00046 -0.00132 2.19822 A23 1.88993 -0.00011 0.00053 -0.00084 -0.00037 1.88955 A24 2.19513 0.00011 0.00005 0.00002 0.00010 2.19523 A25 2.19779 -0.00001 -0.00058 0.00081 0.00026 2.19805 A26 1.88972 -0.00027 -0.00213 0.00008 -0.00202 1.88770 A27 2.17503 0.00016 0.00158 -0.00063 0.00093 2.17596 A28 2.21836 0.00011 0.00056 0.00055 0.00110 2.21947 A29 1.88495 0.00004 -0.00117 0.00061 -0.00059 1.88436 A30 2.20069 -0.00009 -0.00017 -0.00053 -0.00074 2.19995 A31 2.19735 0.00005 0.00135 -0.00010 0.00131 2.19866 A32 2.17440 0.00003 -0.00024 -0.00014 -0.00024 2.17416 A33 1.88332 0.00002 0.00036 -0.00008 0.00023 1.88355 A34 2.20095 -0.00003 -0.00155 -0.00010 -0.00160 2.19935 A35 2.19882 0.00001 0.00120 0.00017 0.00137 2.20019 A36 2.18133 -0.00000 -0.00022 -0.00105 -0.00120 2.18013 A37 1.88741 -0.00010 -0.00050 0.00002 -0.00039 1.88702 A38 2.20127 0.00018 0.00026 0.00049 0.00082 2.20210 A39 2.19414 -0.00008 0.00021 -0.00051 -0.00046 2.19367 A40 2.16986 0.00003 -0.00050 -0.00063 -0.00116 2.16869 A41 1.88565 -0.00042 -0.00254 0.00016 -0.00275 1.88290 A42 2.19668 0.00009 -0.00042 0.00075 0.00041 2.19709 A43 2.20056 0.00033 0.00305 -0.00097 0.00237 2.20293 A44 2.17034 0.00003 0.00194 -0.00046 0.00153 2.17187 A45 1.88345 0.00046 0.00385 -0.00070 0.00349 1.88694 A46 2.19676 -0.00026 -0.00026 0.00041 0.00020 2.19696 A47 2.20272 -0.00020 -0.00362 0.00032 -0.00369 2.19903 A48 2.17322 -0.00011 -0.00035 -0.00005 -0.00035 2.17287 A49 2.18584 0.00029 -0.02482 0.00010 -0.02449 2.16134 A50 1.90106 0.00011 0.00040 0.00128 0.00197 1.90303 A51 2.13697 -0.00006 0.02596 0.00210 0.02810 2.16507 A52 2.74361 0.00005 0.03861 0.00159 0.04019 2.78380 A53 2.18384 -0.00004 -0.02949 -0.00090 -0.02994 2.15390 A54 1.91320 -0.00003 -0.00534 -0.00053 -0.00533 1.90787 A55 2.15972 -0.00001 0.02191 0.00013 0.02227 2.18200 A56 2.76459 0.00004 0.03615 0.00091 0.03699 2.80158 A57 2.80237 -0.00019 -0.03883 -0.00126 -0.03984 2.76253 A58 1.17180 0.00007 0.00021 -0.00000 0.00033 1.17212 A59 1.17302 0.00006 0.00004 -0.00022 0.00003 1.17305 A60 1.17246 0.00011 0.00023 -0.00003 0.00052 1.17297 A61 1.17359 -0.00018 -0.00212 0.00058 -0.00153 1.17206 A62 1.17179 0.00001 -0.00144 0.00074 -0.00064 1.17116 A63 3.30999 0.00000 0.02600 0.00187 0.02812 3.33811 A64 3.45804 -0.00034 0.03335 0.00016 0.03327 3.49131 D1 -3.05948 0.00002 -0.00450 0.00031 -0.00419 -3.06366 D2 0.10403 -0.00001 -0.00506 -0.00041 -0.00546 0.09857 D3 -0.94113 0.00004 -0.00515 0.00035 -0.00480 -0.94593 D4 2.22238 0.00000 -0.00571 -0.00037 -0.00608 2.21631 D5 1.13222 -0.00000 -0.00501 -0.00049 -0.00550 1.12672 D6 -1.98746 -0.00004 -0.00557 -0.00120 -0.00678 -1.99423 D7 0.03190 -0.00003 0.00106 -0.00328 -0.00226 0.02964 D8 3.13556 0.00008 -0.00194 0.00013 -0.00182 3.13374 D9 1.60301 -0.00008 -0.00384 -0.00027 -0.00406 1.59895 D10 -3.13162 0.00001 0.00162 -0.00257 -0.00099 -3.13261 D11 -0.02796 0.00012 -0.00138 0.00085 -0.00054 -0.02850 D12 -1.56051 -0.00004 -0.00327 0.00044 -0.00278 -1.56330 D13 3.11484 -0.00002 0.00003 0.00205 0.00213 3.11697 D14 -0.02217 0.00012 -0.00468 0.00486 0.00019 -0.02198 D15 0.00591 -0.00010 0.00267 -0.00083 0.00184 0.00775 D16 -3.13110 0.00004 -0.00204 0.00197 -0.00010 -3.13120 D17 -3.11665 -0.00002 0.00045 -0.00232 -0.00184 -3.11850 D18 0.01275 -0.00008 0.00212 -0.00241 -0.00026 0.01248 D19 -0.00627 0.00007 -0.00209 0.00053 -0.00155 -0.00783 D20 3.12313 0.00001 -0.00042 0.00043 0.00003 3.12315 D21 -1.05561 0.00031 0.00148 -0.00008 0.00134 -1.05427 D22 2.07379 0.00025 0.00315 -0.00017 0.00292 2.07671 D23 -0.77345 -0.00016 0.03022 -0.00408 0.02656 -0.74690 D24 -0.05065 -0.00004 0.03827 -0.00322 0.03502 -0.01563 D25 0.68338 0.00011 0.03312 -0.00273 0.03038 0.71376 D26 1.27337 0.00023 0.02546 0.00133 0.02655 1.29991 D27 -2.84845 0.00020 0.02956 -0.00162 0.02839 -2.82006 D28 -2.12564 0.00033 0.03760 -0.00076 0.03685 -2.08879 D29 -1.39161 0.00048 0.03246 -0.00026 0.03221 -1.35940 D30 -0.80163 0.00059 0.02480 0.00380 0.02838 -0.77325 D31 -0.00333 0.00010 -0.00223 0.00082 -0.00143 -0.00476 D32 -3.12219 0.00004 -0.00125 0.00092 -0.00035 -3.12254 D33 3.13374 -0.00005 0.00240 -0.00195 0.00047 3.13422 D34 0.01488 -0.00010 0.00338 -0.00184 0.00155 0.01643 D35 1.04182 0.00013 -0.00072 0.00130 0.00064 1.04247 D36 -2.07704 0.00008 0.00026 0.00140 0.00172 -2.07532 D37 1.35122 0.00004 0.03355 0.00010 0.03419 1.38540 D38 2.08359 -0.00001 0.03722 -0.00004 0.03744 2.12103 D39 2.82053 0.00010 0.03017 -0.00036 0.02983 2.85036 D40 -2.84891 0.00021 0.01718 -0.00161 0.01492 -2.83398 D41 0.73876 0.00056 0.04666 -0.00067 0.04556 0.78431 D42 -0.74723 -0.00022 0.02868 0.00021 0.02946 -0.71777 D43 -0.01485 -0.00028 0.03234 0.00007 0.03271 0.01786 D44 0.72208 -0.00016 0.02530 -0.00025 0.02510 0.74719 D45 1.33583 -0.00006 0.01230 -0.00150 0.01020 1.34603 D46 -1.35969 0.00030 0.04178 -0.00056 0.04083 -1.31886 D47 -0.00059 -0.00005 0.00093 -0.00049 0.00048 -0.00011 D48 -3.11540 -0.00004 0.00095 -0.00023 0.00071 -3.11469 D49 3.11826 0.00000 -0.00006 -0.00060 -0.00061 3.11765 D50 0.00345 0.00002 -0.00005 -0.00034 -0.00037 0.00307 D51 0.00429 -0.00001 0.00073 -0.00004 0.00067 0.00495 D52 -3.12473 0.00005 -0.00100 0.00007 -0.00096 -3.12569 D53 3.11905 -0.00003 0.00072 -0.00030 0.00043 3.11947 D54 -0.00997 0.00004 -0.00100 -0.00020 -0.00120 -0.01117 D55 -0.00019 0.00001 -0.00068 0.00094 0.00023 0.00005 D56 -3.12819 0.00004 -0.00155 0.00235 0.00077 -3.12742 D57 3.12103 0.00000 -0.00011 -0.00039 -0.00051 3.12052 D58 -0.00697 0.00003 -0.00099 0.00102 0.00003 -0.00694 D59 0.00084 -0.00002 0.00188 -0.00215 -0.00012 0.00071 D60 3.11943 0.00000 0.00055 -0.00063 -0.00009 3.11935 D61 -3.12043 -0.00001 0.00134 -0.00081 0.00065 -3.11978 D62 -0.00184 0.00001 0.00000 0.00070 0.00069 -0.00115 D63 -0.73756 0.00006 0.03075 0.00093 0.03173 -0.70583 D64 -2.76445 0.00003 0.00003 0.00066 0.00069 -2.76376 D65 2.75953 -0.00002 0.00021 0.00047 0.00055 2.76007 D66 -0.00053 0.00000 -0.00079 0.00063 -0.00026 -0.00079 D67 -3.11433 0.00002 0.00020 0.00062 0.00083 -3.11350 D68 3.12749 -0.00003 0.00006 -0.00078 -0.00082 3.12667 D69 0.01369 -0.00002 0.00104 -0.00079 0.00026 0.01395 D70 -0.76025 -0.00009 0.03410 0.00217 0.03611 -0.72413 D71 -0.01805 -0.00001 0.03907 0.00073 0.03974 0.02169 D72 -2.75926 -0.00004 -0.00156 -0.00038 -0.00184 -2.76110 D73 2.76418 -0.00019 -0.00167 -0.00057 -0.00218 2.76201 D74 0.00105 -0.00001 0.00196 -0.00196 0.00018 0.00123 D75 -3.11520 0.00003 -0.00175 0.00044 -0.00124 -3.11645 D76 3.11499 -0.00002 0.00099 -0.00193 -0.00087 3.11412 D77 -0.00127 0.00002 -0.00272 0.00047 -0.00229 -0.00356 D78 -0.03417 -0.00012 0.04020 0.00211 0.04221 0.00804 D79 0.70639 0.00012 0.03793 0.00182 0.03959 0.74597 D80 2.76564 0.00011 -0.00029 0.00072 0.00050 2.76614 D81 -2.75566 -0.00015 -0.00200 0.00080 -0.00120 -2.75686 D82 -0.00116 0.00002 -0.00238 0.00253 -0.00004 -0.00120 D83 -3.11966 0.00000 -0.00110 0.00101 -0.00014 -3.11980 D84 3.11502 -0.00003 0.00128 0.00016 0.00135 3.11637 D85 -0.00348 -0.00005 0.00256 -0.00137 0.00125 -0.00222 D86 0.69281 -0.00024 0.03304 0.00095 0.03366 0.72647 D87 1.26037 -0.00001 0.03623 0.00285 0.03971 1.30008 D88 -2.76523 0.00010 -0.00031 0.00080 0.00038 -2.76485 D89 2.75774 0.00017 -0.00008 0.00077 0.00068 2.75842 D90 1.28963 -0.00026 0.02534 -0.00401 0.02135 1.31097 D91 -1.28228 -0.00032 0.00372 0.00088 0.00528 -1.27700 D92 -2.75828 0.00017 -0.00140 -0.00005 -0.00154 -2.75982 D93 2.76549 0.00002 -0.00262 0.00016 -0.00271 2.76278 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.188483 0.001800 NO RMS Displacement 0.043118 0.001200 NO Predicted change in Energy=-4.185293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236377 -0.319871 -0.247824 2 6 0 0.030789 -0.074987 1.234235 3 6 0 1.231379 0.010649 2.092216 4 6 0 2.609487 -0.076809 1.698146 5 6 0 3.408494 0.092934 2.857349 6 6 0 2.540511 0.291936 3.970415 7 6 0 1.204011 0.246257 3.504683 8 1 0 0.306753 0.374104 4.087599 9 1 0 2.850727 0.473354 4.987628 10 1 0 4.486927 0.095039 2.886859 11 1 0 2.979812 -0.239949 0.698626 12 8 0 -1.087722 0.025796 1.705113 13 1 0 -0.725642 -0.278644 -0.754690 14 1 0 0.914513 0.419945 -0.679588 15 1 0 0.685290 -1.304833 -0.405542 16 6 0 3.452188 3.434833 2.276972 17 6 0 2.620653 3.264544 1.134122 18 6 0 1.265139 3.351459 1.561678 19 6 0 1.257844 3.574045 2.966548 20 6 0 2.610125 3.626451 3.407797 21 1 0 2.940032 3.764117 4.425578 22 1 0 0.380925 3.662634 3.587961 23 1 0 0.392191 3.239531 0.937620 24 1 0 2.958051 3.086782 0.125057 25 1 0 4.530327 3.402958 2.287941 26 26 0 2.218960 1.778127 2.535481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516158 0.000000 3 C 2.564187 1.478134 0.000000 4 C 3.078560 2.620095 1.436009 0.000000 5 C 4.458120 3.751211 2.309119 1.418089 0.000000 6 C 4.845295 3.730954 2.306639 2.303028 1.425452 7 C 3.916392 2.575768 1.432245 2.311560 2.302671 8 H 4.391178 2.901641 2.229033 3.348938 3.348637 9 H 5.905420 4.726593 3.349596 3.343884 2.234706 10 H 5.297694 4.755759 3.352189 2.228755 1.078839 11 H 2.903203 3.001804 2.249869 1.078330 2.225908 12 O 2.384678 1.217764 2.351235 3.698639 4.641994 13 H 1.088161 2.137636 3.466770 4.144905 5.502361 14 H 1.092527 2.165328 2.819720 2.961980 4.340139 15 H 1.093868 2.151689 2.875326 3.104204 4.473930 16 C 5.551021 5.011198 4.085482 3.657433 3.392202 17 C 4.521347 4.227278 3.665495 3.388640 3.694497 18 C 4.220345 3.656688 3.382842 3.684958 4.109831 19 C 5.151521 4.221612 3.669189 4.094449 4.093330 20 C 5.879771 5.007793 4.087263 4.078853 3.664168 21 H 6.769741 5.778155 4.738417 4.722378 4.019500 22 H 5.531228 4.430850 4.037019 4.745663 4.737375 23 H 3.754850 3.347330 3.530298 4.061146 4.762826 24 H 4.376281 4.449261 4.039023 3.550270 4.078167 25 H 6.223147 5.783791 4.735940 4.018241 3.541044 26 Fe 4.009865 3.148867 2.072626 2.072300 2.087694 6 7 8 9 10 6 C 0.000000 7 C 1.416059 0.000000 8 H 2.238338 1.077594 0.000000 9 H 1.078827 2.227637 2.700316 0.000000 10 H 2.236380 3.343966 4.358154 2.689517 0.000000 11 H 3.343724 3.356161 4.359752 4.349827 2.678055 12 O 4.285615 2.922173 2.782466 5.146512 5.698950 13 H 5.772343 4.705459 4.993964 6.806624 6.369568 14 H 4.927757 4.197869 4.805990 5.989083 5.058385 15 H 5.014032 4.238492 4.811490 6.077610 5.220344 16 C 3.684659 4.090060 4.747651 4.059528 3.549207 17 C 4.109426 4.091025 4.736222 4.763736 4.074411 18 C 4.097471 3.663507 4.020375 4.747073 4.768678 19 C 3.664045 3.371448 3.521498 4.029432 4.747295 20 C 3.382363 3.662275 4.042946 3.534937 4.032943 21 H 3.524604 4.029535 4.305877 3.339611 4.268802 22 H 4.021404 3.515116 3.327096 4.269718 5.484390 23 H 4.743568 4.025985 4.259147 5.486227 5.518534 24 H 4.772032 4.750486 5.485412 5.521424 4.349200 25 H 4.058146 4.744428 5.500118 4.323419 3.361981 26 Fe 2.090741 2.077522 2.834940 2.848611 2.846037 11 12 13 14 15 11 H 0.000000 12 O 4.198627 0.000000 13 H 3.980454 2.504879 0.000000 14 H 2.569124 3.138646 1.784314 0.000000 15 H 2.760072 3.060884 1.779241 1.761393 0.000000 16 C 4.027200 5.706079 6.358864 4.926519 6.108686 17 C 3.549665 4.956567 5.226804 3.780503 5.195710 18 C 4.072244 4.076341 4.744093 3.706749 5.087950 19 C 4.759747 4.436549 5.711834 4.833273 5.958378 20 C 4.735538 5.434880 6.610856 5.464751 6.524118 21 H 5.470311 6.131784 7.524378 6.430314 7.356483 22 H 5.507506 4.350704 5.967980 5.386253 6.380943 23 H 4.342773 3.620397 4.060914 3.292149 4.747761 24 H 3.375884 5.313614 5.066522 3.454783 4.973255 25 H 4.266238 6.580834 7.101902 5.547856 6.648493 26 Fe 2.832942 3.833317 4.870956 3.725978 4.528400 16 17 18 19 20 16 C 0.000000 17 C 1.423571 0.000000 18 C 2.302559 1.424000 0.000000 19 C 2.304353 2.304523 1.422412 0.000000 20 C 1.422868 2.302321 2.300600 1.423415 0.000000 21 H 2.233213 3.344437 3.343273 2.234871 1.078735 22 H 3.347125 3.346070 2.232596 1.078420 2.236761 23 H 3.345980 2.237248 1.078895 2.231099 3.342261 24 H 2.235184 1.078726 2.236043 3.346970 3.344948 25 H 1.078666 2.235466 3.345379 3.346479 2.234100 26 Fe 2.081431 2.081970 2.081691 2.082038 2.080925 21 22 23 24 25 21 H 0.000000 22 H 2.694611 0.000000 23 H 4.351153 2.683924 0.000000 24 H 4.353572 4.354870 2.695780 0.000000 25 H 2.688674 4.356033 4.355943 2.692598 0.000000 26 Fe 2.834884 2.835040 2.833009 2.840595 2.836154 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.033632 -1.023369 -1.048564 2 6 0 2.432121 -0.426163 0.208521 3 6 0 1.381066 0.600912 0.049522 4 6 0 0.810927 1.103275 -1.168958 5 6 0 -0.184879 2.053528 -0.827834 6 6 0 -0.245239 2.143577 0.593490 7 6 0 0.711047 1.250978 1.135714 8 1 0 0.911656 1.066428 2.178262 9 1 0 -0.922618 2.765248 1.157891 10 1 0 -0.805541 2.596094 -1.523746 11 1 0 1.084393 0.812379 -2.170653 12 8 0 2.818145 -0.765958 1.312367 13 1 0 3.729000 -1.813575 -0.772642 14 1 0 2.257929 -1.425057 -1.704725 15 1 0 3.568530 -0.252065 -1.610277 16 6 0 -2.480498 -0.443453 -0.780411 17 6 0 -1.471846 -1.399779 -1.088011 18 6 0 -0.926155 -1.871372 0.139832 19 6 0 -1.595087 -1.207393 1.205158 20 6 0 -2.556420 -0.325644 0.635538 21 1 0 -3.212636 0.334549 1.180692 22 1 0 -1.390726 -1.334091 2.256431 23 1 0 -0.124989 -2.585853 0.247836 24 1 0 -1.165499 -1.702735 -2.076959 25 1 0 -3.069069 0.110430 -1.494775 26 26 0 -0.648370 0.185589 -0.018856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1205692 0.6239196 0.5389685 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1254.1422210413 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.73D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999967 0.007577 0.003075 0.000179 Ang= 0.94 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) = -1803.60954102 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014561 0.000017604 0.000006757 2 6 -0.000062490 -0.000144985 0.000001327 3 6 0.000189530 0.000175157 0.000155186 4 6 0.000047309 -0.000315448 0.000253367 5 6 0.000242220 -0.000003519 0.000043476 6 6 0.000009517 0.000046498 -0.000022303 7 6 -0.000120076 -0.000000614 0.000000830 8 1 -0.000029617 0.000016311 -0.000032724 9 1 0.000023882 -0.000003869 -0.000019550 10 1 0.000017379 -0.000022769 0.000021796 11 1 -0.000152607 0.000132806 -0.000047581 12 8 0.000011997 0.000017639 -0.000001677 13 1 0.000002211 0.000005959 -0.000001683 14 1 0.000008174 0.000001535 -0.000009350 15 1 -0.000007376 -0.000003218 -0.000011948 16 6 -0.000044448 -0.000079412 -0.000092840 17 6 -0.000231540 0.000087721 0.000063263 18 6 0.000136706 0.000030620 -0.000018716 19 6 0.000082264 -0.000015574 -0.000384038 20 6 0.000251078 -0.000177964 0.000639270 21 1 -0.000051937 -0.000011074 0.000020515 22 1 0.000029188 -0.000041834 0.000036564 23 1 0.000012489 -0.000013399 -0.000010964 24 1 0.000036449 -0.000015867 0.000020734 25 1 0.000021467 0.000013341 -0.000022212 26 26 -0.000407207 0.000304354 -0.000587501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639270 RMS 0.000151185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159281 RMS 0.000039278 Search for a local minimum. Step number 38 out of a maximum of 156 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 25 34 35 36 37 38 DE= -3.38D-05 DEPred=-4.19D-05 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.0578D+00 5.8411D-01 Trust test= 8.08D-01 RLast= 1.95D-01 DXMaxT set to 6.29D-01 ITU= 1 1 0 1 1 0 0 0 0 -1 0 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00130 0.00232 0.00294 0.00746 0.01134 Eigenvalues --- 0.01774 0.01790 0.01824 0.02118 0.02505 Eigenvalues --- 0.02994 0.03045 0.03214 0.03419 0.03525 Eigenvalues --- 0.03622 0.03773 0.03853 0.04093 0.04233 Eigenvalues --- 0.04345 0.04975 0.05124 0.05273 0.05580 Eigenvalues --- 0.06147 0.06985 0.07061 0.07359 0.09618 Eigenvalues --- 0.11169 0.11751 0.12363 0.14649 0.15753 Eigenvalues --- 0.15899 0.15981 0.16009 0.16052 0.16421 Eigenvalues --- 0.16824 0.17976 0.19805 0.23122 0.24080 Eigenvalues --- 0.25029 0.25730 0.28565 0.30306 0.31775 Eigenvalues --- 0.32331 0.33814 0.34120 0.34816 0.34825 Eigenvalues --- 0.34862 0.35959 0.36110 0.36151 0.36152 Eigenvalues --- 0.36153 0.36158 0.36171 0.36173 0.36175 Eigenvalues --- 0.36247 0.36668 0.38618 0.40190 0.45874 Eigenvalues --- 0.51118 0.85547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 RFO step: Lambda=-1.28845159D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03968 0.27283 -0.21211 -0.25119 0.02483 RFO-DIIS coefs: 0.12596 Iteration 1 RMS(Cart)= 0.01402442 RMS(Int)= 0.00044613 Iteration 2 RMS(Cart)= 0.00012261 RMS(Int)= 0.00043881 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00043881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86512 0.00001 0.00060 -0.00051 0.00008 2.86521 R2 2.05633 -0.00000 0.00013 -0.00014 -0.00000 2.05632 R3 2.06458 0.00001 0.00016 -0.00011 0.00005 2.06463 R4 2.06711 0.00001 -0.00003 0.00002 -0.00001 2.06710 R5 2.79327 0.00005 0.00098 -0.00086 0.00012 2.79338 R6 2.30124 -0.00001 0.00136 -0.00111 0.00025 2.30149 R7 2.71366 -0.00001 0.00184 -0.00191 0.00005 2.71371 R8 2.70655 -0.00002 0.00125 -0.00125 0.00021 2.70676 R9 3.91670 -0.00005 0.00102 -0.00041 0.00041 3.91711 R10 2.67980 0.00014 -0.00078 0.00044 -0.00061 2.67919 R11 2.03775 -0.00003 -0.00015 0.00009 -0.00005 2.03770 R12 3.91608 0.00000 0.00227 -0.00003 0.00227 3.91835 R13 2.69371 0.00000 0.00137 -0.00123 0.00009 2.69380 R14 2.03871 0.00002 -0.00011 0.00012 0.00001 2.03872 R15 2.67596 0.00009 0.00180 -0.00152 0.00051 2.67647 R16 2.03869 -0.00001 -0.00010 0.00007 -0.00003 2.03866 R17 2.03636 0.00001 -0.00003 0.00004 0.00001 2.03637 R18 2.69016 -0.00002 0.00008 0.00001 0.00015 2.69031 R19 2.68883 0.00008 -0.00056 0.00123 0.00130 2.69013 R20 2.03838 0.00002 0.00001 0.00003 0.00003 2.03842 R21 3.93333 -0.00001 -0.00123 -0.00004 -0.00174 3.93159 R22 2.69097 -0.00016 -0.00071 -0.00014 -0.00138 2.68959 R23 2.03850 -0.00001 0.00001 -0.00002 -0.00001 2.03848 R24 3.93435 0.00003 0.00116 -0.00016 0.00110 3.93546 R25 2.68797 -0.00007 -0.00083 0.00042 -0.00118 2.68679 R26 2.03882 0.00000 -0.00003 0.00001 -0.00002 2.03879 R27 3.93383 0.00001 0.00223 -0.00077 0.00215 3.93597 R28 2.68986 0.00007 -0.00121 0.00106 -0.00072 2.68914 R29 2.03792 -0.00000 0.00003 0.00001 0.00004 2.03795 R30 3.93448 -0.00012 0.00010 -0.00078 -0.00025 3.93423 R31 2.03851 0.00000 0.00004 -0.00005 -0.00001 2.03850 R32 3.93238 -0.00000 -0.00203 0.00041 -0.00156 3.93082 A1 1.90639 -0.00000 0.00018 -0.00025 -0.00008 1.90631 A2 1.94025 0.00001 -0.00008 0.00005 -0.00003 1.94022 A3 1.91987 0.00001 0.00010 0.00009 0.00019 1.92006 A4 1.91666 -0.00000 -0.00022 0.00008 -0.00014 1.91653 A5 1.90686 -0.00001 -0.00005 0.00005 0.00000 1.90686 A6 1.87343 -0.00001 0.00007 -0.00001 0.00005 1.87348 A7 2.05625 0.00002 -0.00001 0.00020 0.00019 2.05644 A8 2.11284 -0.00000 -0.00010 0.00007 -0.00003 2.11281 A9 2.11390 -0.00002 0.00012 -0.00027 -0.00015 2.11374 A10 2.23530 0.00002 0.00018 0.00008 0.00097 2.23627 A11 2.17298 -0.00002 0.00084 -0.00058 0.00034 2.17332 A12 2.16586 0.00002 0.00185 -0.00014 0.00167 2.16753 A13 1.87443 0.00001 -0.00098 0.00053 -0.00123 1.87320 A14 1.22165 -0.00000 -0.00087 0.00046 -0.00069 1.22096 A15 1.88505 0.00004 0.00124 -0.00048 0.00159 1.88664 A16 2.20577 -0.00002 -0.00297 0.00082 -0.00298 2.20278 A17 2.19236 -0.00002 0.00161 -0.00033 0.00138 2.19374 A18 1.23316 0.00003 -0.00034 0.00043 0.00041 1.23357 A19 2.18300 -0.00003 -0.00220 -0.00021 -0.00243 2.18056 A20 1.88801 -0.00007 -0.00033 -0.00017 -0.00092 1.88709 A21 2.19669 0.00005 0.00028 0.00017 0.00067 2.19736 A22 2.19822 0.00002 0.00007 -0.00003 0.00026 2.19847 A23 1.88955 0.00004 0.00003 0.00012 0.00020 1.88976 A24 2.19523 -0.00005 0.00012 -0.00033 -0.00023 2.19500 A25 2.19805 0.00001 -0.00017 0.00022 0.00002 2.19808 A26 1.88770 -0.00001 0.00005 0.00001 0.00037 1.88806 A27 2.17596 -0.00004 0.00016 -0.00021 -0.00021 2.17576 A28 2.21947 0.00004 -0.00020 0.00019 -0.00016 2.21931 A29 1.88436 0.00002 -0.00008 0.00033 0.00031 1.88467 A30 2.19995 0.00002 -0.00019 -0.00010 -0.00023 2.19972 A31 2.19866 -0.00004 0.00027 -0.00023 -0.00008 2.19858 A32 2.17416 0.00000 -0.00025 0.00006 -0.00047 2.17369 A33 1.88355 0.00004 0.00013 -0.00002 0.00007 1.88362 A34 2.19935 -0.00002 -0.00038 0.00004 -0.00026 2.19909 A35 2.20019 -0.00002 0.00025 -0.00002 0.00019 2.20037 A36 2.18013 0.00001 0.00022 -0.00008 0.00005 2.18018 A37 1.88702 -0.00000 -0.00057 0.00036 -0.00030 1.88672 A38 2.20210 -0.00001 -0.00032 0.00016 -0.00022 2.20188 A39 2.19367 0.00001 0.00092 -0.00054 0.00054 2.19421 A40 2.16869 -0.00000 0.00145 -0.00041 0.00115 2.16985 A41 1.88290 0.00007 0.00093 -0.00004 0.00166 1.88456 A42 2.19709 -0.00001 -0.00100 0.00079 -0.00026 2.19683 A43 2.20293 -0.00007 0.00008 -0.00076 -0.00143 2.20150 A44 2.17187 -0.00005 0.00019 -0.00062 -0.00047 2.17140 A45 1.88694 -0.00013 -0.00040 -0.00063 -0.00174 1.88520 A46 2.19696 0.00007 0.00045 0.00039 0.00051 2.19746 A47 2.19903 0.00006 -0.00006 0.00023 0.00123 2.20026 A48 2.17287 -0.00000 -0.00140 0.00031 -0.00115 2.17172 A49 2.16134 0.00001 0.01120 0.00030 0.01105 2.17240 A50 1.90303 0.00001 0.00382 0.00058 0.00359 1.90662 A51 2.16507 -0.00001 -0.00580 0.00036 -0.00593 2.15913 A52 2.78380 -0.00001 -0.01187 0.00022 -0.01219 2.77161 A53 2.15390 0.00000 0.00898 -0.00013 0.00852 2.16242 A54 1.90787 0.00003 0.00425 -0.00013 0.00368 1.91155 A55 2.18200 0.00000 -0.00310 -0.00011 -0.00332 2.17867 A56 2.80158 -0.00001 -0.00811 -0.00008 -0.00801 2.79357 A57 2.76253 -0.00001 0.00977 -0.00009 0.00966 2.77219 A58 1.17212 -0.00002 -0.00026 0.00009 -0.00034 1.17179 A59 1.17305 -0.00000 -0.00044 0.00040 -0.00036 1.17269 A60 1.17297 -0.00005 -0.00087 0.00040 -0.00092 1.17205 A61 1.17206 0.00002 -0.00001 0.00042 0.00058 1.17264 A62 1.17116 0.00003 -0.00009 0.00040 0.00023 1.17139 A63 3.33811 -0.00001 -0.00624 0.00077 -0.00629 3.33182 A64 3.49131 0.00001 -0.01367 -0.00043 -0.01400 3.47731 D1 -3.06366 0.00001 -0.00015 0.00084 0.00069 -3.06298 D2 0.09857 -0.00000 -0.00033 0.00087 0.00054 0.09910 D3 -0.94593 0.00001 -0.00035 0.00080 0.00045 -0.94548 D4 2.21631 -0.00000 -0.00053 0.00083 0.00030 2.21660 D5 1.12672 0.00001 -0.00026 0.00087 0.00062 1.12734 D6 -1.99423 0.00000 -0.00044 0.00090 0.00046 -1.99377 D7 0.02964 -0.00004 -0.00065 -0.00089 -0.00180 0.02784 D8 3.13374 0.00001 0.00198 -0.00026 0.00165 3.13539 D9 1.59895 0.00001 0.00136 -0.00042 0.00127 1.60022 D10 -3.13261 -0.00003 -0.00047 -0.00091 -0.00165 -3.13426 D11 -0.02850 0.00002 0.00216 -0.00029 0.00180 -0.02670 D12 -1.56330 0.00003 0.00153 -0.00044 0.00142 -1.56188 D13 3.11697 0.00004 0.00108 0.00095 0.00188 3.11885 D14 -0.02198 0.00008 0.00562 0.00027 0.00596 -0.01602 D15 0.00775 0.00000 -0.00119 0.00043 -0.00112 0.00663 D16 -3.13120 0.00004 0.00335 -0.00025 0.00297 -3.12823 D17 -3.11850 -0.00003 -0.00183 -0.00028 -0.00199 -3.12049 D18 0.01248 -0.00003 -0.00085 -0.00112 -0.00195 0.01053 D19 -0.00783 0.00001 0.00038 0.00023 0.00088 -0.00694 D20 3.12315 0.00000 0.00136 -0.00061 0.00093 3.12408 D21 -1.05427 -0.00001 -0.00012 -0.00016 -0.00038 -1.05465 D22 2.07671 -0.00001 0.00086 -0.00100 -0.00034 2.07637 D23 -0.74690 0.00002 -0.00805 -0.00134 -0.00973 -0.75663 D24 -0.01563 -0.00003 -0.00975 -0.00099 -0.01092 -0.02655 D25 0.71376 -0.00004 -0.00764 -0.00040 -0.00794 0.70581 D26 1.29991 0.00008 -0.00005 0.00165 0.00291 1.30282 D27 -2.82006 0.00005 -0.00850 -0.00090 -0.00968 -2.82974 D28 -2.08879 -0.00000 -0.01021 -0.00055 -0.01087 -2.09966 D29 -1.35940 -0.00001 -0.00810 0.00004 -0.00789 -1.36729 D30 -0.77325 0.00011 -0.00051 0.00209 0.00297 -0.77028 D31 -0.00476 -0.00001 0.00156 -0.00092 0.00093 -0.00382 D32 -3.12254 0.00001 0.00007 0.00017 0.00046 -3.12208 D33 3.13422 -0.00005 -0.00290 -0.00025 -0.00313 3.13109 D34 0.01643 -0.00003 -0.00439 0.00084 -0.00361 0.01282 D35 1.04247 -0.00004 -0.00001 -0.00026 -0.00040 1.04207 D36 -2.07532 -0.00002 -0.00150 0.00083 -0.00088 -2.07620 D37 1.38540 -0.00002 -0.01505 0.00020 -0.01567 1.36973 D38 2.12103 -0.00001 -0.01483 0.00017 -0.01512 2.10591 D39 2.85036 -0.00004 -0.01285 0.00018 -0.01273 2.83763 D40 -2.83398 -0.00005 -0.00739 0.00106 -0.00511 -2.83909 D41 0.78431 -0.00014 -0.02509 -0.00068 -0.02378 0.76053 D42 -0.71777 -0.00002 -0.01689 0.00034 -0.01759 -0.73536 D43 0.01786 -0.00001 -0.01667 0.00032 -0.01704 0.00082 D44 0.74719 -0.00004 -0.01469 0.00032 -0.01464 0.73254 D45 1.34603 -0.00004 -0.00924 0.00121 -0.00703 1.33900 D46 -1.31886 -0.00014 -0.02693 -0.00053 -0.02570 -1.34456 D47 -0.00011 0.00002 -0.00133 0.00107 -0.00039 -0.00050 D48 -3.11469 0.00001 -0.00069 0.00058 -0.00021 -3.11490 D49 3.11765 -0.00000 0.00015 -0.00002 0.00009 3.11774 D50 0.00307 -0.00001 0.00080 -0.00051 0.00027 0.00334 D51 0.00495 -0.00001 0.00059 -0.00081 -0.00031 0.00465 D52 -3.12569 -0.00001 -0.00042 0.00006 -0.00035 -3.12604 D53 3.11947 -0.00001 -0.00005 -0.00033 -0.00049 3.11898 D54 -0.01117 -0.00000 -0.00106 0.00054 -0.00054 -0.01170 D55 0.00005 -0.00000 0.00008 -0.00003 0.00015 0.00020 D56 -3.12742 0.00001 0.00016 0.00030 0.00054 -3.12687 D57 3.12052 0.00000 0.00039 -0.00021 0.00021 3.12074 D58 -0.00694 0.00002 0.00047 0.00012 0.00060 -0.00634 D59 0.00071 0.00000 -0.00052 0.00024 -0.00059 0.00012 D60 3.11935 -0.00001 -0.00078 -0.00008 -0.00087 3.11848 D61 -3.11978 -0.00001 -0.00083 0.00042 -0.00065 -3.12043 D62 -0.00115 -0.00001 -0.00108 0.00010 -0.00093 -0.00208 D63 -0.70583 0.00002 -0.00505 0.00012 -0.00491 -0.71074 D64 -2.76376 0.00003 0.00024 0.00018 0.00036 -2.76341 D65 2.76007 0.00003 0.00061 -0.00002 0.00078 2.76086 D66 -0.00079 0.00000 0.00039 -0.00019 0.00035 -0.00044 D67 -3.11350 0.00001 -0.00098 0.00048 -0.00051 -3.11402 D68 3.12667 -0.00001 0.00031 -0.00052 -0.00005 3.12662 D69 0.01395 0.00000 -0.00106 0.00015 -0.00091 0.01304 D70 -0.72413 -0.00003 -0.01016 0.00085 -0.00967 -0.73380 D71 0.02169 -0.00001 -0.01031 0.00012 -0.01006 0.01163 D72 -2.76110 0.00001 -0.00069 0.00023 -0.00049 -2.76158 D73 2.76201 -0.00003 -0.00068 0.00002 -0.00051 2.76150 D74 0.00123 -0.00000 -0.00071 0.00034 -0.00071 0.00052 D75 -3.11645 0.00001 -0.00075 0.00093 0.00010 -3.11635 D76 3.11412 -0.00001 0.00063 -0.00031 0.00013 3.11425 D77 -0.00356 0.00000 0.00059 0.00028 0.00094 -0.00262 D78 0.00804 -0.00001 -0.01411 0.00053 -0.01379 -0.00575 D79 0.74597 -0.00000 -0.01132 0.00034 -0.01090 0.73508 D80 2.76614 -0.00001 -0.00049 0.00025 -0.00022 2.76592 D81 -2.75686 0.00001 -0.00027 0.00050 0.00052 -2.75634 D82 -0.00120 0.00000 0.00076 -0.00036 0.00081 -0.00039 D83 -3.11980 0.00001 0.00100 -0.00004 0.00109 -3.11870 D84 3.11637 -0.00002 0.00078 -0.00092 0.00002 3.11639 D85 -0.00222 -0.00001 0.00103 -0.00061 0.00030 -0.00192 D86 0.72647 0.00001 -0.01413 0.00009 -0.01368 0.71279 D87 1.30008 0.00002 -0.01285 -0.00021 -0.01434 1.28573 D88 -2.76485 -0.00000 -0.00046 0.00052 0.00033 -2.76452 D89 2.75842 -0.00001 -0.00071 0.00063 0.00000 2.75842 D90 1.31097 -0.00012 -0.01606 -0.00256 -0.01918 1.29180 D91 -1.27700 0.00009 0.00645 0.00081 0.00534 -1.27166 D92 -2.75982 -0.00006 -0.00088 0.00002 -0.00032 -2.76014 D93 2.76278 0.00000 -0.00034 0.00011 0.00056 2.76334 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.063804 0.001800 NO RMS Displacement 0.014091 0.001200 NO Predicted change in Energy=-5.758685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223074 -0.324728 -0.241270 2 6 0 0.025889 -0.077385 1.241568 3 6 0 1.231269 0.011044 2.092627 4 6 0 2.607594 -0.077537 1.692525 5 6 0 3.413507 0.093342 2.846372 6 6 0 2.551289 0.293172 3.963821 7 6 0 1.212041 0.247247 3.505243 8 1 0 0.318027 0.375292 4.093091 9 1 0 2.867020 0.475441 4.979167 10 1 0 4.492092 0.095302 2.870026 11 1 0 2.970415 -0.238905 0.689999 12 8 0 -1.090087 0.023277 1.718780 13 1 0 -0.741882 -0.284667 -0.742614 14 1 0 0.898301 0.414758 -0.678198 15 1 0 0.671477 -1.309738 -0.400088 16 6 0 3.453665 3.438185 2.295531 17 6 0 2.638946 3.271558 1.140002 18 6 0 1.277938 3.354922 1.547933 19 6 0 1.250354 3.572050 2.952774 20 6 0 2.594998 3.623973 3.415658 21 1 0 2.909724 3.757065 4.438834 22 1 0 0.364385 3.656975 3.561771 23 1 0 0.414465 3.244865 0.910524 24 1 0 2.991411 3.098075 0.135359 25 1 0 4.531602 3.407778 2.321704 26 26 0 2.220625 1.779042 2.530843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516202 0.000000 3 C 2.564425 1.478196 0.000000 4 C 3.080033 2.620794 1.436036 0.000000 5 C 4.459505 3.752399 2.310209 1.417766 0.000000 6 C 4.846150 3.731704 2.307253 2.302038 1.425497 7 C 3.916831 2.576153 1.432356 2.310627 2.303096 8 H 4.391552 2.901973 2.229024 3.348118 3.349000 9 H 5.906241 4.727292 3.350143 3.342918 2.234606 10 H 5.299161 4.756960 3.353270 2.228837 1.078846 11 H 2.902156 3.000091 2.248214 1.078303 2.226357 12 O 2.384805 1.217895 2.351299 3.699149 4.643139 13 H 1.088160 2.137619 3.466895 4.146299 5.503724 14 H 1.092554 2.165366 2.819809 2.963843 4.341908 15 H 1.093862 2.151862 2.876014 3.105784 4.475139 16 C 5.570600 5.021924 4.089684 3.666027 3.390135 17 C 4.547265 4.248977 3.676956 3.394511 3.689539 18 C 4.225377 3.666364 3.388273 3.683839 4.109076 19 C 5.142188 4.212590 3.663466 4.092654 4.097799 20 C 5.881444 5.002703 4.082086 4.082955 3.668705 21 H 6.766276 5.765589 4.728062 4.726274 4.026487 22 H 5.507908 4.409464 4.025257 4.740533 4.744304 23 H 3.755695 3.361239 3.538663 4.057055 4.761707 24 H 4.418271 4.483477 4.056940 3.557611 4.068928 25 H 6.250108 5.797802 4.741569 4.030521 3.537075 26 Fe 4.012564 3.150463 2.072843 2.073502 2.089046 6 7 8 9 10 6 C 0.000000 7 C 1.416329 0.000000 8 H 2.238507 1.077601 0.000000 9 H 1.078813 2.227887 2.700468 0.000000 10 H 2.236573 3.344447 4.358567 2.689581 0.000000 11 H 3.343154 3.354671 4.358146 4.349476 2.679499 12 O 4.286336 2.922569 2.782814 5.147162 5.700113 13 H 5.773162 4.705851 4.994296 6.807401 6.371031 14 H 4.929046 4.198532 4.806608 5.990436 5.060364 15 H 5.014650 4.238870 4.811747 6.078129 5.221579 16 C 3.672681 4.082936 4.737591 4.040286 3.547287 17 C 4.105170 4.095959 4.742969 4.754942 4.063956 18 C 4.102713 3.673289 4.034534 4.752890 4.764855 19 C 3.669563 3.370609 3.519776 4.038424 4.754313 20 C 3.375890 3.650052 4.024605 3.525878 4.043291 21 H 3.514637 4.009058 4.274672 3.326085 4.286439 22 H 4.032291 3.513967 3.324740 4.288864 5.495634 23 H 4.754064 4.044058 4.286314 5.498963 5.512389 24 H 4.766372 4.759149 5.497652 5.509642 4.329791 25 H 4.039673 4.733837 5.485253 4.293198 3.357784 26 Fe 2.090592 2.076799 2.833905 2.848069 2.847734 11 12 13 14 15 11 H 0.000000 12 O 4.197000 0.000000 13 H 3.979400 2.504902 0.000000 14 H 2.567663 3.138861 1.784249 0.000000 15 H 2.760451 3.060986 1.779236 1.761442 0.000000 16 C 4.041318 5.713136 6.379072 4.951168 6.127781 17 C 3.554676 4.979157 5.255566 3.807494 5.218341 18 C 4.064003 4.091038 4.751094 3.707338 5.091330 19 C 4.754170 4.426533 5.700804 4.824562 5.950516 20 C 4.742571 5.424413 6.610859 5.471517 6.526971 21 H 5.479527 6.110512 7.517794 6.434350 7.355094 22 H 5.496940 4.326185 5.940379 5.364176 6.360729 23 H 4.326448 3.646311 4.065415 3.281408 4.746384 24 H 3.382824 5.349788 5.113831 3.499026 5.009752 25 H 4.289297 6.589519 7.129785 5.581977 6.675603 26 Fe 2.832490 3.834446 4.873486 3.729311 4.531090 16 17 18 19 20 16 C 0.000000 17 C 1.423649 0.000000 18 C 2.302090 1.423270 0.000000 19 C 2.303143 2.303176 1.421789 0.000000 20 C 1.423556 2.303201 2.301180 1.423033 0.000000 21 H 2.234123 3.345344 3.343912 2.235198 1.078728 22 H 3.345875 3.344718 2.231896 1.078439 2.235636 23 H 3.345497 2.236445 1.078883 2.230817 3.342774 24 H 2.235105 1.078720 2.235469 3.345707 3.345754 25 H 1.078684 2.235425 3.344823 3.345418 2.234706 26 Fe 2.080508 2.082554 2.082827 2.081905 2.080101 21 22 23 24 25 21 H 0.000000 22 H 2.694069 0.000000 23 H 4.351739 2.683553 0.000000 24 H 4.354404 4.353612 2.695010 0.000000 25 H 2.689745 4.354947 4.355317 2.692250 0.000000 26 Fe 2.833348 2.834620 2.834833 2.841179 2.834984 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.039103 -1.020053 -1.048764 2 6 0 2.434636 -0.426520 0.208696 3 6 0 1.381933 0.599084 0.050534 4 6 0 0.813142 1.105442 -1.166954 5 6 0 -0.183614 2.054306 -0.826083 6 6 0 -0.245619 2.141026 0.595423 7 6 0 0.710325 1.247255 1.137025 8 1 0 0.909712 1.060790 2.179473 9 1 0 -0.923961 2.761206 1.160281 10 1 0 -0.803407 2.598316 -1.521655 11 1 0 1.087698 0.813473 -2.168008 12 8 0 2.819571 -0.768109 1.312512 13 1 0 3.734917 -1.810058 -0.773397 14 1 0 2.265020 -1.421341 -1.707125 15 1 0 3.574048 -0.246914 -1.607892 16 6 0 -2.492468 -0.427261 -0.762575 17 6 0 -1.493287 -1.384210 -1.098229 18 6 0 -0.932093 -1.875110 0.114114 19 6 0 -1.582020 -1.223067 1.197589 20 6 0 -2.547015 -0.328080 0.656474 21 1 0 -3.191080 0.328227 1.220474 22 1 0 -1.362753 -1.365247 2.243886 23 1 0 -0.133339 -2.595242 0.200089 24 1 0 -1.203119 -1.674586 -2.095786 25 1 0 -3.088763 0.139019 -1.460656 26 26 0 -0.647680 0.183860 -0.019741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1214157 0.6229392 0.5383667 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.9148338509 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.72D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002403 -0.000958 0.000338 Ang= -0.30 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) = -1803.60954868 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005155 0.000053486 0.000027454 2 6 -0.000151892 -0.000075682 0.000074581 3 6 0.000425236 0.000052499 0.000537732 4 6 -0.000171948 -0.000064177 -0.000517570 5 6 -0.000110910 0.000063437 0.000119915 6 6 -0.000176900 0.000039676 -0.000089649 7 6 -0.000202336 -0.000012511 0.000082689 8 1 -0.000017237 0.000006071 -0.000002510 9 1 -0.000002783 -0.000001582 -0.000002202 10 1 -0.000009913 0.000008142 -0.000007777 11 1 0.000067425 0.000017696 -0.000010863 12 8 0.000210021 -0.000001379 -0.000082601 13 1 -0.000002191 -0.000000617 0.000000139 14 1 0.000009444 -0.000009658 -0.000002769 15 1 -0.000005156 -0.000004200 0.000000099 16 6 0.000052069 -0.000014614 0.000168617 17 6 0.000260042 0.000005914 -0.000059643 18 6 -0.000038726 -0.000074692 -0.000238276 19 6 -0.000552756 0.000015872 0.000449692 20 6 0.000647506 -0.000167781 -0.000199847 21 1 -0.000094766 0.000031296 -0.000012347 22 1 -0.000030467 -0.000062274 0.000000728 23 1 -0.000020247 -0.000003945 0.000033512 24 1 0.000040325 -0.000009698 0.000011764 25 1 0.000018008 0.000006298 -0.000028024 26 26 -0.000136692 0.000202423 -0.000252846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647506 RMS 0.000171473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289484 RMS 0.000065683 Search for a local minimum. Step number 39 out of a maximum of 156 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 25 34 35 36 37 38 39 DE= -7.66D-06 DEPred=-5.76D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.50D-02 DXNew= 1.0578D+00 2.2495D-01 Trust test= 1.33D+00 RLast= 7.50D-02 DXMaxT set to 6.29D-01 ITU= 1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00126 0.00233 0.00293 0.00632 0.01130 Eigenvalues --- 0.01756 0.01778 0.01810 0.02027 0.02484 Eigenvalues --- 0.02997 0.03061 0.03215 0.03400 0.03511 Eigenvalues --- 0.03625 0.03759 0.03849 0.04160 0.04238 Eigenvalues --- 0.04365 0.04972 0.05122 0.05274 0.05575 Eigenvalues --- 0.06164 0.07006 0.07078 0.07379 0.09594 Eigenvalues --- 0.11239 0.11660 0.12326 0.14626 0.15761 Eigenvalues --- 0.15903 0.15977 0.15986 0.16052 0.16419 Eigenvalues --- 0.16839 0.18251 0.19820 0.23413 0.24098 Eigenvalues --- 0.25034 0.25677 0.28574 0.30305 0.31848 Eigenvalues --- 0.32773 0.33892 0.34483 0.34818 0.34828 Eigenvalues --- 0.34864 0.36013 0.36099 0.36150 0.36152 Eigenvalues --- 0.36153 0.36157 0.36170 0.36174 0.36176 Eigenvalues --- 0.36269 0.36724 0.38792 0.40210 0.46089 Eigenvalues --- 0.52287 0.89030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 RFO step: Lambda=-3.61585501D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01015 0.21552 -0.38771 0.13130 -0.01866 RFO-DIIS coefs: 0.02688 0.02253 Iteration 1 RMS(Cart)= 0.00196266 RMS(Int)= 0.00019246 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00019246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86521 -0.00003 0.00018 -0.00021 -0.00003 2.86518 R2 2.05632 -0.00000 0.00004 -0.00004 0.00000 2.05632 R3 2.06463 -0.00000 0.00007 -0.00005 0.00002 2.06464 R4 2.06710 0.00001 -0.00002 0.00003 0.00000 2.06710 R5 2.79338 -0.00007 0.00032 -0.00024 0.00007 2.79346 R6 2.30149 -0.00023 0.00037 -0.00045 -0.00008 2.30141 R7 2.71371 -0.00004 0.00009 -0.00021 -0.00005 2.71366 R8 2.70676 -0.00005 0.00014 -0.00045 -0.00022 2.70654 R9 3.91711 -0.00006 0.00076 -0.00039 0.00027 3.91738 R10 2.67919 0.00004 -0.00002 0.00033 0.00020 2.67939 R11 2.03770 0.00003 -0.00007 0.00003 -0.00004 2.03766 R12 3.91835 -0.00005 0.00093 -0.00039 0.00055 3.91890 R13 2.69380 0.00006 0.00040 -0.00019 0.00019 2.69399 R14 2.03872 -0.00001 -0.00001 0.00003 0.00002 2.03874 R15 2.67647 -0.00016 0.00007 -0.00021 -0.00004 2.67644 R16 2.03866 -0.00000 -0.00006 0.00004 -0.00002 2.03864 R17 2.03637 0.00001 -0.00001 0.00002 0.00000 2.03637 R18 2.69031 -0.00001 0.00002 -0.00002 0.00001 2.69032 R19 2.69013 -0.00010 -0.00057 0.00016 -0.00015 2.68998 R20 2.03842 0.00001 0.00001 0.00001 0.00002 2.03844 R21 3.93159 0.00006 -0.00015 0.00017 -0.00018 3.93141 R22 2.68959 0.00018 0.00010 0.00018 0.00003 2.68962 R23 2.03848 0.00000 -0.00000 0.00000 -0.00000 2.03848 R24 3.93546 0.00003 0.00015 -0.00006 0.00014 3.93560 R25 2.68679 0.00021 0.00032 0.00037 0.00034 2.68713 R26 2.03879 0.00000 -0.00002 0.00002 -0.00000 2.03879 R27 3.93597 -0.00004 -0.00001 -0.00058 -0.00028 3.93569 R28 2.68914 0.00029 0.00018 0.00061 0.00052 2.68967 R29 2.03795 0.00003 0.00001 0.00000 0.00002 2.03797 R30 3.93423 0.00001 -0.00039 -0.00063 -0.00083 3.93340 R31 2.03850 -0.00004 0.00001 -0.00004 -0.00004 2.03847 R32 3.93082 -0.00007 -0.00090 0.00008 -0.00078 3.93004 A1 1.90631 0.00000 0.00016 -0.00016 0.00000 1.90632 A2 1.94022 0.00001 -0.00009 0.00011 0.00002 1.94023 A3 1.92006 -0.00001 0.00005 -0.00002 0.00003 1.92009 A4 1.91653 0.00000 -0.00011 0.00011 0.00001 1.91653 A5 1.90686 -0.00000 -0.00000 -0.00005 -0.00005 1.90681 A6 1.87348 -0.00001 -0.00002 0.00001 -0.00001 1.87346 A7 2.05644 -0.00001 -0.00000 0.00008 0.00008 2.05652 A8 2.11281 0.00002 -0.00006 0.00001 -0.00005 2.11276 A9 2.11374 -0.00001 0.00006 -0.00009 -0.00003 2.11372 A10 2.23627 -0.00010 -0.00061 -0.00010 -0.00041 2.23586 A11 2.17332 -0.00009 0.00016 -0.00029 -0.00010 2.17322 A12 2.16753 0.00007 0.00124 -0.00001 0.00123 2.16876 A13 1.87320 0.00019 0.00049 0.00039 0.00055 1.87375 A14 1.22096 0.00004 0.00012 0.00019 0.00019 1.22116 A15 1.88664 -0.00018 -0.00053 -0.00023 -0.00041 1.88623 A16 2.20278 0.00009 0.00000 0.00048 0.00012 2.20290 A17 2.19374 0.00009 0.00048 -0.00025 0.00028 2.19402 A18 1.23357 -0.00017 -0.00053 -0.00004 -0.00045 1.23312 A19 2.18056 0.00005 -0.00166 0.00021 -0.00145 2.17911 A20 1.88709 0.00004 0.00044 -0.00022 0.00005 1.88714 A21 2.19736 -0.00003 -0.00013 0.00013 0.00010 2.19746 A22 2.19847 -0.00001 -0.00031 0.00007 -0.00014 2.19833 A23 1.88976 0.00005 -0.00022 0.00032 0.00012 1.88988 A24 2.19500 -0.00003 0.00013 -0.00033 -0.00021 2.19479 A25 2.19808 -0.00002 0.00009 0.00001 0.00009 2.19817 A26 1.88806 -0.00010 -0.00018 -0.00026 -0.00031 1.88775 A27 2.17576 0.00004 0.00011 -0.00005 -0.00001 2.17575 A28 2.21931 0.00006 0.00008 0.00030 0.00032 2.21963 A29 1.88467 0.00002 0.00004 0.00002 0.00007 1.88475 A30 2.19972 -0.00004 -0.00027 -0.00003 -0.00027 2.19945 A31 2.19858 0.00002 0.00024 0.00001 0.00020 2.19878 A32 2.17369 0.00005 0.00028 0.00014 0.00030 2.17399 A33 1.88362 0.00002 0.00003 0.00006 0.00008 1.88371 A34 2.19909 -0.00001 -0.00013 -0.00007 -0.00017 2.19892 A35 2.20037 -0.00001 0.00010 0.00001 0.00009 2.20046 A36 2.18018 0.00003 0.00014 -0.00003 0.00007 2.18025 A37 1.88672 0.00001 -0.00009 0.00014 0.00001 1.88673 A38 2.20188 0.00005 -0.00009 0.00008 -0.00004 2.20184 A39 2.19421 -0.00006 0.00019 -0.00023 0.00003 2.19425 A40 2.16985 0.00000 0.00030 -0.00025 0.00010 2.16995 A41 1.88456 -0.00017 -0.00022 -0.00032 -0.00020 1.88436 A42 2.19683 0.00007 -0.00038 0.00028 -0.00012 2.19671 A43 2.20150 0.00009 0.00061 0.00003 0.00032 2.20182 A44 2.17140 0.00001 0.00023 -0.00047 -0.00026 2.17113 A45 1.88520 0.00011 0.00024 0.00011 0.00004 1.88524 A46 2.19746 -0.00006 0.00058 0.00010 0.00054 2.19800 A47 2.20026 -0.00005 -0.00083 -0.00021 -0.00058 2.19969 A48 2.17172 0.00001 -0.00025 0.00030 0.00002 2.17174 A49 2.17240 0.00006 0.00188 0.00018 0.00185 2.17424 A50 1.90662 -0.00001 0.00148 0.00023 0.00134 1.90796 A51 2.15913 -0.00006 0.00021 0.00012 0.00012 2.15925 A52 2.77161 0.00002 -0.00075 0.00024 -0.00074 2.77087 A53 2.16242 -0.00002 0.00081 -0.00039 0.00026 2.16267 A54 1.91155 -0.00006 0.00074 -0.00033 0.00018 1.91173 A55 2.17867 -0.00010 0.00012 -0.00019 -0.00015 2.17852 A56 2.79357 -0.00008 -0.00039 0.00002 -0.00030 2.79327 A57 2.77219 -0.00001 0.00048 -0.00030 0.00017 2.77236 A58 1.17179 0.00005 0.00007 0.00014 0.00013 1.17191 A59 1.17269 0.00009 0.00011 0.00032 0.00028 1.17297 A60 1.17205 0.00009 0.00010 0.00032 0.00021 1.17226 A61 1.17264 -0.00001 0.00001 0.00004 0.00011 1.17275 A62 1.17139 0.00006 0.00017 0.00017 0.00029 1.17169 A63 3.33182 0.00003 0.00033 0.00044 0.00040 3.33222 A64 3.47731 -0.00008 -0.00208 -0.00025 -0.00226 3.47505 D1 -3.06298 0.00000 -0.00014 0.00096 0.00082 -3.06216 D2 0.09910 -0.00001 -0.00037 0.00099 0.00062 0.09972 D3 -0.94548 0.00001 -0.00022 0.00106 0.00084 -0.94464 D4 2.21660 0.00000 -0.00045 0.00109 0.00064 2.21724 D5 1.12734 0.00001 -0.00027 0.00113 0.00086 1.12819 D6 -1.99377 -0.00000 -0.00050 0.00115 0.00066 -1.99311 D7 0.02784 -0.00001 -0.00129 -0.00074 -0.00213 0.02571 D8 3.13539 0.00001 0.00055 -0.00074 -0.00023 3.13517 D9 1.60022 -0.00002 -0.00056 -0.00082 -0.00124 1.59897 D10 -3.13426 -0.00000 -0.00106 -0.00076 -0.00193 -3.13618 D11 -0.02670 0.00002 0.00077 -0.00077 -0.00002 -0.02673 D12 -1.56188 -0.00001 -0.00033 -0.00084 -0.00104 -1.56292 D13 3.11885 -0.00001 0.00133 0.00007 0.00133 3.12017 D14 -0.01602 0.00003 0.00372 -0.00026 0.00349 -0.01253 D15 0.00663 -0.00003 -0.00025 0.00008 -0.00031 0.00632 D16 -3.12823 0.00001 0.00215 -0.00024 0.00185 -3.12638 D17 -3.12049 0.00001 -0.00152 0.00016 -0.00132 -3.12181 D18 0.01053 -0.00003 -0.00094 -0.00034 -0.00128 0.00926 D19 -0.00694 0.00003 -0.00002 0.00014 0.00024 -0.00671 D20 3.12408 -0.00001 0.00056 -0.00035 0.00028 3.12436 D21 -1.05465 0.00011 0.00005 0.00028 0.00029 -1.05436 D22 2.07637 0.00008 0.00063 -0.00022 0.00033 2.07670 D23 -0.75663 -0.00007 -0.00091 -0.00070 -0.00178 -0.75841 D24 -0.02655 -0.00003 -0.00081 -0.00046 -0.00135 -0.02790 D25 0.70581 0.00005 -0.00026 -0.00009 -0.00032 0.70549 D26 1.30282 0.00012 0.00199 0.00054 0.00310 1.30593 D27 -2.82974 0.00002 -0.00112 -0.00045 -0.00172 -2.83146 D28 -2.09966 0.00007 -0.00103 -0.00022 -0.00129 -2.10095 D29 -1.36729 0.00015 -0.00047 0.00016 -0.00026 -1.36756 D30 -0.77028 0.00021 0.00178 0.00079 0.00316 -0.76712 D31 -0.00382 0.00002 0.00041 -0.00028 0.00026 -0.00356 D32 -3.12208 0.00002 -0.00019 0.00024 0.00014 -3.12194 D33 3.13109 -0.00002 -0.00193 0.00005 -0.00188 3.12920 D34 0.01282 -0.00002 -0.00254 0.00057 -0.00200 0.01082 D35 1.04207 0.00003 0.00043 -0.00018 0.00018 1.04225 D36 -2.07620 0.00003 -0.00018 0.00034 0.00006 -2.07613 D37 1.36973 0.00000 -0.00193 -0.00027 -0.00258 1.36715 D38 2.10591 -0.00005 -0.00190 -0.00041 -0.00252 2.10339 D39 2.83763 0.00000 -0.00188 -0.00045 -0.00234 2.83529 D40 -2.83909 0.00008 -0.00148 -0.00040 -0.00132 -2.84041 D41 0.76053 0.00014 -0.00436 0.00027 -0.00325 0.75729 D42 -0.73536 -0.00001 -0.00223 0.00006 -0.00264 -0.73800 D43 0.00082 -0.00006 -0.00219 -0.00009 -0.00258 -0.00176 D44 0.73254 -0.00001 -0.00217 -0.00012 -0.00240 0.73014 D45 1.33900 0.00007 -0.00177 -0.00007 -0.00138 1.33762 D46 -1.34456 0.00013 -0.00465 0.00059 -0.00331 -1.34786 D47 -0.00050 -0.00000 -0.00042 0.00037 -0.00011 -0.00062 D48 -3.11490 0.00000 -0.00031 0.00019 -0.00016 -3.11506 D49 3.11774 -0.00000 0.00019 -0.00015 0.00001 3.11775 D50 0.00334 0.00000 0.00031 -0.00033 -0.00003 0.00331 D51 0.00465 -0.00001 0.00027 -0.00032 -0.00008 0.00457 D52 -3.12604 0.00002 -0.00032 0.00020 -0.00012 -3.12616 D53 3.11898 -0.00002 0.00015 -0.00015 -0.00004 3.11894 D54 -0.01170 0.00002 -0.00044 0.00037 -0.00008 -0.01179 D55 0.00020 -0.00001 0.00008 -0.00017 -0.00004 0.00016 D56 -3.12687 0.00001 0.00013 0.00009 0.00025 -3.12662 D57 3.12074 -0.00001 0.00026 -0.00014 0.00013 3.12087 D58 -0.00634 0.00001 0.00030 0.00012 0.00043 -0.00591 D59 0.00012 0.00001 -0.00017 0.00036 0.00006 0.00018 D60 3.11848 0.00001 -0.00017 0.00026 0.00008 3.11856 D61 -3.12043 0.00001 -0.00033 0.00033 -0.00010 -3.12054 D62 -0.00208 0.00001 -0.00033 0.00023 -0.00008 -0.00216 D63 -0.71074 -0.00005 0.00029 -0.00002 0.00026 -0.71048 D64 -2.76341 0.00004 0.00034 0.00009 0.00041 -2.76300 D65 2.76086 0.00000 0.00024 -0.00006 0.00026 2.76112 D66 -0.00044 0.00000 0.00003 -0.00009 0.00001 -0.00043 D67 -3.11402 0.00002 -0.00021 0.00029 0.00007 -3.11394 D68 3.12662 -0.00002 -0.00002 -0.00035 -0.00029 3.12633 D69 0.01304 0.00000 -0.00026 0.00004 -0.00022 0.01282 D70 -0.73380 0.00000 -0.00033 0.00041 -0.00006 -0.73386 D71 0.01163 -0.00005 -0.00070 0.00018 -0.00047 0.01116 D72 -2.76158 0.00003 -0.00017 0.00011 -0.00008 -2.76166 D73 2.76150 -0.00005 -0.00034 -0.00007 -0.00034 2.76115 D74 0.00052 0.00000 -0.00014 0.00032 0.00003 0.00055 D75 -3.11635 0.00003 -0.00033 0.00064 0.00027 -3.11607 D76 3.11425 -0.00001 0.00010 -0.00006 -0.00004 3.11421 D77 -0.00262 0.00002 -0.00009 0.00027 0.00021 -0.00241 D78 -0.00575 -0.00002 -0.00144 0.00020 -0.00132 -0.00706 D79 0.73508 0.00000 -0.00098 0.00042 -0.00053 0.73455 D80 2.76592 0.00002 -0.00017 0.00005 -0.00012 2.76580 D81 -2.75634 -0.00003 -0.00027 0.00002 -0.00014 -2.75648 D82 -0.00039 -0.00001 0.00019 -0.00042 -0.00006 -0.00045 D83 -3.11870 -0.00000 0.00017 -0.00032 -0.00010 -3.11880 D84 3.11639 -0.00004 0.00037 -0.00074 -0.00031 3.11608 D85 -0.00192 -0.00003 0.00035 -0.00064 -0.00035 -0.00228 D86 0.71279 -0.00006 -0.00254 -0.00015 -0.00251 0.71028 D87 1.28573 -0.00006 -0.00128 0.00035 -0.00151 1.28422 D88 -2.76452 0.00002 -0.00046 0.00010 -0.00025 -2.76477 D89 2.75842 0.00007 -0.00043 0.00022 -0.00018 2.75825 D90 1.29180 -0.00011 -0.00435 -0.00109 -0.00569 1.28610 D91 -1.27166 -0.00013 0.00159 -0.00072 0.00003 -1.27162 D92 -2.76014 0.00006 -0.00083 -0.00006 -0.00066 -2.76080 D93 2.76334 0.00002 -0.00082 -0.00015 -0.00061 2.76273 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008682 0.001800 NO RMS Displacement 0.001965 0.001200 NO Predicted change in Energy=-1.436683D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221417 -0.326213 -0.240449 2 6 0 0.025015 -0.079443 1.242575 3 6 0 1.230908 0.011208 2.092740 4 6 0 2.606845 -0.077120 1.691343 5 6 0 3.413408 0.094435 2.844764 6 6 0 2.551735 0.294011 3.962804 7 6 0 1.212183 0.247444 3.505237 8 1 0 0.318357 0.375016 4.093476 9 1 0 2.868230 0.476494 4.977864 10 1 0 4.492012 0.096912 2.867896 11 1 0 2.968888 -0.236852 0.688295 12 8 0 -1.090732 0.019213 1.720640 13 1 0 -0.743939 -0.287113 -0.741099 14 1 0 0.895526 0.414113 -0.677699 15 1 0 0.670771 -1.310697 -0.399857 16 6 0 3.454664 3.438010 2.297907 17 6 0 2.641784 3.272798 1.140872 18 6 0 1.280088 3.356429 1.546509 19 6 0 1.250144 3.572357 2.951669 20 6 0 2.594357 3.623261 3.416763 21 1 0 2.906965 3.755413 4.440690 22 1 0 0.363072 3.656899 3.559128 23 1 0 0.417703 3.247268 0.907477 24 1 0 2.996006 3.099794 0.136766 25 1 0 4.532563 3.407131 2.325536 26 26 0 2.220169 1.779633 2.530133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516189 0.000000 3 C 2.564507 1.478234 0.000000 4 C 3.079632 2.620542 1.436009 0.000000 5 C 4.459180 3.752126 2.309929 1.417870 0.000000 6 C 4.845864 3.731411 2.306881 2.302241 1.425596 7 C 3.916741 2.576017 1.432238 2.310981 2.303264 8 H 4.391358 2.901762 2.228913 3.348410 3.349230 9 H 5.905993 4.727084 3.349815 3.343058 2.234570 10 H 5.298945 4.756767 3.353060 2.228995 1.078855 11 H 2.901576 2.999732 2.248237 1.078283 2.226591 12 O 2.384727 1.217854 2.351284 3.698947 4.642907 13 H 1.088160 2.137611 3.466938 4.145916 5.503410 14 H 1.092563 2.165373 2.819600 2.963492 4.341621 15 H 1.093864 2.151876 2.876495 3.105352 4.474820 16 C 5.573734 5.024808 4.090251 3.666450 3.388251 17 C 4.551824 4.253862 3.678939 3.395024 3.687905 18 C 4.227985 3.670532 3.389881 3.683819 4.108177 19 C 5.142640 4.213975 3.663320 4.092401 4.097204 20 C 5.882550 5.003861 4.081539 4.082897 3.667511 21 H 6.766454 5.765388 4.726639 4.726235 4.025696 22 H 5.506545 4.409190 4.024239 4.739835 4.744050 23 H 3.758461 3.366527 3.540938 4.056889 4.761059 24 H 4.424721 4.489671 4.059651 3.558221 4.066898 25 H 6.253648 5.800602 4.742089 4.031203 3.534977 26 Fe 4.013193 3.151614 2.072988 2.073793 2.088708 6 7 8 9 10 6 C 0.000000 7 C 1.416311 0.000000 8 H 2.238663 1.077602 0.000000 9 H 1.078803 2.227911 2.700795 0.000000 10 H 2.236592 3.344568 4.358759 2.689370 0.000000 11 H 3.343387 3.354953 4.358320 4.349643 2.679919 12 O 4.286068 2.922378 2.782532 5.147038 5.699935 13 H 5.772857 4.705692 4.993997 6.807158 6.370832 14 H 4.928664 4.198214 4.806118 5.990063 5.060294 15 H 5.014571 4.239185 4.812054 6.078056 5.221250 16 C 3.670407 4.082411 4.737343 4.036911 3.544560 17 C 4.104215 4.097163 4.744821 4.753220 4.061060 18 C 4.102922 3.675189 4.037424 4.752938 4.763084 19 C 3.669344 3.370894 3.520645 4.038321 4.753466 20 C 3.374000 3.648887 4.023582 3.523377 4.041965 21 H 3.512245 4.006646 4.271830 3.322855 4.286103 22 H 4.032644 3.514012 3.325400 4.289942 5.495403 23 H 4.755086 4.047036 4.290722 5.500030 5.510715 24 H 4.765329 4.760727 5.499980 5.507655 4.326015 25 H 4.036811 4.732889 5.484420 4.288762 3.354601 26 Fe 2.090348 2.077129 2.834410 2.847726 2.847262 11 12 13 14 15 11 H 0.000000 12 O 4.196643 0.000000 13 H 3.978791 2.504847 0.000000 14 H 2.566812 3.138980 1.784259 0.000000 15 H 2.760173 3.060729 1.779207 1.761443 0.000000 16 C 4.041218 5.716820 6.382818 4.954531 6.130107 17 C 3.553797 4.985340 5.260979 3.811654 5.221797 18 C 4.062050 4.097331 4.754496 3.708398 5.093297 19 C 4.752580 4.429443 5.701615 4.824166 5.950850 20 C 4.741865 5.426405 6.612342 5.472594 6.527688 21 H 5.479278 6.110601 7.518115 6.434912 7.355062 22 H 5.494839 4.327395 5.939079 5.361891 6.359659 23 H 4.323850 3.654716 4.069283 3.281443 4.748496 24 H 3.382030 5.357243 5.121422 3.505460 5.014690 25 H 4.290018 6.592824 7.133944 5.586199 6.678256 26 Fe 2.831812 3.836199 4.874252 3.729546 4.531624 16 17 18 19 20 16 C 0.000000 17 C 1.423657 0.000000 18 C 2.302180 1.423288 0.000000 19 C 2.303337 2.303341 1.421969 0.000000 20 C 1.423476 2.303205 2.301381 1.423311 0.000000 21 H 2.234332 3.345450 3.343980 2.235118 1.078710 22 H 3.346122 3.344850 2.232003 1.078448 2.236075 23 H 3.345566 2.236440 1.078883 2.231000 3.343010 24 H 2.235014 1.078719 2.235534 3.345898 3.345702 25 H 1.078695 2.235289 3.344853 3.345686 2.234755 26 Fe 2.080413 2.082630 2.082680 2.081467 2.079686 21 22 23 24 25 21 H 0.000000 22 H 2.694113 0.000000 23 H 4.351808 2.683661 0.000000 24 H 4.354484 4.353765 2.695068 0.000000 25 H 2.690306 4.355317 4.355286 2.691873 0.000000 26 Fe 2.832954 2.834038 2.834758 2.841295 2.835097 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.039799 -1.021011 -1.048516 2 6 0 2.436124 -0.426040 0.208629 3 6 0 1.382175 0.598277 0.050065 4 6 0 0.813507 1.103489 -1.167925 5 6 0 -0.183381 2.052509 -0.827441 6 6 0 -0.244985 2.140376 0.594110 7 6 0 0.711118 1.247167 1.136311 8 1 0 0.911036 1.061493 2.178800 9 1 0 -0.923266 2.761065 1.158465 10 1 0 -0.803482 2.595994 -1.523161 11 1 0 1.086858 0.809405 -2.168669 12 8 0 2.822503 -0.765617 1.312517 13 1 0 3.736090 -1.810427 -0.772667 14 1 0 2.265341 -1.423403 -1.705775 15 1 0 3.574094 -0.248457 -1.609078 16 6 0 -2.494403 -0.424364 -0.760186 17 6 0 -1.497359 -1.382719 -1.098209 18 6 0 -0.934776 -1.875404 0.112787 19 6 0 -1.581774 -1.223008 1.198038 20 6 0 -2.546431 -0.326003 0.658935 21 1 0 -3.188305 0.330725 1.224904 22 1 0 -1.360599 -1.366209 2.243803 23 1 0 -0.136997 -2.596849 0.196767 24 1 0 -1.209348 -1.672603 -2.096532 25 1 0 -3.090939 0.143134 -1.457087 26 26 0 -0.647623 0.183133 -0.019596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1222095 0.6223813 0.5381472 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.8552254942 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.72D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000188 -0.000218 0.000152 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) = -1803.60955061 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007928 0.000045210 0.000012786 2 6 -0.000114668 -0.000005226 0.000063289 3 6 0.000287001 -0.000035326 0.000333563 4 6 -0.000162465 0.000098769 -0.000327118 5 6 -0.000133496 0.000020013 0.000100617 6 6 -0.000122998 0.000012215 -0.000087417 7 6 -0.000101392 0.000000166 0.000048249 8 1 -0.000005401 0.000005651 0.000003174 9 1 -0.000006482 0.000000850 0.000007026 10 1 -0.000015762 0.000010337 -0.000011332 11 1 0.000072849 -0.000061712 0.000000544 12 8 0.000155323 -0.000000164 -0.000056079 13 1 -0.000003103 -0.000001435 0.000002780 14 1 0.000003793 -0.000012888 -0.000000542 15 1 -0.000005498 -0.000004615 0.000001477 16 6 0.000045458 0.000006927 0.000126691 17 6 0.000215659 -0.000011361 -0.000041138 18 6 -0.000044790 -0.000058913 -0.000147946 19 6 -0.000409355 0.000021955 0.000330951 20 6 0.000379830 -0.000118528 -0.000193670 21 1 -0.000042846 0.000024389 -0.000013945 22 1 -0.000005665 -0.000039805 0.000013167 23 1 -0.000021469 0.000003379 0.000032424 24 1 0.000029283 -0.000008383 0.000006176 25 1 0.000009745 -0.000005763 -0.000004775 26 26 -0.000011481 0.000114259 -0.000198952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409355 RMS 0.000117982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177769 RMS 0.000046261 Search for a local minimum. Step number 40 out of a maximum of 156 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 25 34 35 36 37 38 39 40 DE= -1.93D-06 DEPred=-1.44D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 1.0578D+00 4.2513D-02 Trust test= 1.34D+00 RLast= 1.42D-02 DXMaxT set to 6.29D-01 ITU= 1 1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 1 0 Eigenvalues --- 0.00129 0.00233 0.00297 0.00546 0.01129 Eigenvalues --- 0.01753 0.01788 0.01821 0.02013 0.02613 Eigenvalues --- 0.03019 0.03060 0.03211 0.03370 0.03514 Eigenvalues --- 0.03624 0.03737 0.03838 0.04139 0.04232 Eigenvalues --- 0.04380 0.04940 0.05057 0.05300 0.05590 Eigenvalues --- 0.06134 0.06990 0.07047 0.07369 0.09619 Eigenvalues --- 0.11099 0.11565 0.12230 0.14500 0.15768 Eigenvalues --- 0.15902 0.15927 0.15986 0.16053 0.16424 Eigenvalues --- 0.16904 0.18287 0.19739 0.22752 0.23883 Eigenvalues --- 0.25042 0.25553 0.28572 0.29765 0.31120 Eigenvalues --- 0.32477 0.33696 0.33941 0.34810 0.34828 Eigenvalues --- 0.34867 0.35994 0.36102 0.36150 0.36151 Eigenvalues --- 0.36155 0.36158 0.36172 0.36176 0.36186 Eigenvalues --- 0.36253 0.36690 0.38807 0.39395 0.45572 Eigenvalues --- 0.49902 0.85322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.08307238D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56148 -0.44002 -0.15073 0.11211 -0.09493 RFO-DIIS coefs: 0.04161 0.04376 -0.07327 Iteration 1 RMS(Cart)= 0.00852067 RMS(Int)= 0.00030099 Iteration 2 RMS(Cart)= 0.00003433 RMS(Int)= 0.00029958 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00029958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86518 -0.00002 -0.00014 0.00010 -0.00005 2.86513 R2 2.05632 -0.00000 -0.00003 0.00002 -0.00001 2.05632 R3 2.06464 -0.00001 -0.00001 -0.00001 -0.00002 2.06462 R4 2.06710 0.00001 0.00001 0.00001 0.00002 2.06712 R5 2.79346 -0.00007 -0.00021 0.00016 -0.00005 2.79341 R6 2.30141 -0.00017 -0.00038 0.00019 -0.00019 2.30122 R7 2.71366 -0.00005 0.00006 -0.00029 -0.00032 2.71334 R8 2.70654 -0.00004 -0.00042 0.00016 -0.00038 2.70615 R9 3.91738 -0.00005 -0.00054 0.00022 -0.00019 3.91719 R10 2.67939 0.00000 0.00027 0.00009 0.00052 2.67991 R11 2.03766 0.00004 0.00004 -0.00001 0.00002 2.03768 R12 3.91890 -0.00005 -0.00074 -0.00024 -0.00100 3.91790 R13 2.69399 0.00001 0.00003 -0.00002 0.00004 2.69402 R14 2.03874 -0.00001 0.00002 -0.00003 -0.00002 2.03872 R15 2.67644 -0.00014 -0.00035 0.00007 -0.00043 2.67601 R16 2.03864 0.00001 0.00002 0.00000 0.00002 2.03866 R17 2.03637 0.00000 0.00001 -0.00004 -0.00002 2.03635 R18 2.69032 -0.00000 0.00007 -0.00011 -0.00007 2.69025 R19 2.68998 -0.00008 -0.00023 -0.00020 -0.00086 2.68912 R20 2.03844 0.00000 0.00001 -0.00001 -0.00000 2.03844 R21 3.93141 0.00004 0.00023 0.00002 0.00057 3.93198 R22 2.68962 0.00016 0.00036 0.00015 0.00091 2.69053 R23 2.03848 0.00000 -0.00001 0.00001 0.00001 2.03849 R24 3.93560 0.00001 -0.00033 -0.00003 -0.00045 3.93515 R25 2.68713 0.00014 0.00036 0.00012 0.00102 2.68815 R26 2.03879 0.00000 0.00001 0.00000 0.00001 2.03880 R27 3.93569 -0.00003 -0.00066 -0.00011 -0.00127 3.93442 R28 2.68967 0.00018 0.00064 0.00011 0.00113 2.69080 R29 2.03797 0.00001 0.00001 -0.00001 -0.00000 2.03797 R30 3.93340 0.00003 -0.00043 0.00010 -0.00061 3.93279 R31 2.03847 -0.00002 -0.00004 -0.00000 -0.00004 2.03843 R32 3.93004 -0.00005 0.00021 -0.00049 -0.00031 3.92973 A1 1.90632 -0.00000 -0.00001 -0.00000 -0.00002 1.90630 A2 1.94023 0.00001 -0.00003 0.00013 0.00010 1.94033 A3 1.92009 -0.00001 0.00005 -0.00013 -0.00008 1.92002 A4 1.91653 0.00001 0.00004 0.00006 0.00010 1.91663 A5 1.90681 -0.00000 0.00001 -0.00009 -0.00009 1.90672 A6 1.87346 -0.00000 -0.00005 0.00003 -0.00002 1.87344 A7 2.05652 -0.00002 -0.00000 -0.00004 -0.00004 2.05648 A8 2.11276 0.00002 0.00006 -0.00003 0.00003 2.11279 A9 2.11372 -0.00001 -0.00005 0.00006 0.00001 2.11373 A10 2.23586 -0.00006 -0.00035 -0.00020 -0.00099 2.23487 A11 2.17322 -0.00006 -0.00036 0.00003 -0.00037 2.17285 A12 2.16876 0.00004 0.00027 0.00010 0.00038 2.16914 A13 1.87375 0.00012 0.00071 0.00016 0.00136 1.87512 A14 1.22116 0.00002 0.00035 0.00005 0.00057 1.22173 A15 1.88623 -0.00013 -0.00071 -0.00018 -0.00140 1.88482 A16 2.20290 0.00006 0.00072 0.00013 0.00138 2.20429 A17 2.19402 0.00006 0.00001 0.00005 0.00003 2.19405 A18 1.23312 -0.00012 -0.00022 -0.00009 -0.00051 1.23261 A19 2.17911 0.00005 -0.00006 0.00040 0.00035 2.17946 A20 1.88714 0.00004 0.00014 0.00023 0.00063 1.88777 A21 2.19746 -0.00003 -0.00008 -0.00007 -0.00028 2.19717 A22 2.19833 -0.00001 -0.00007 -0.00015 -0.00036 2.19798 A23 1.88988 0.00002 0.00019 -0.00018 -0.00002 1.88986 A24 2.19479 -0.00001 -0.00020 0.00006 -0.00011 2.19467 A25 2.19817 -0.00002 0.00001 0.00011 0.00014 2.19831 A26 1.88775 -0.00006 -0.00034 -0.00004 -0.00057 1.88718 A27 2.17575 0.00003 0.00001 0.00008 0.00019 2.17594 A28 2.21963 0.00003 0.00033 -0.00003 0.00039 2.22001 A29 1.88475 0.00001 -0.00001 -0.00001 -0.00006 1.88469 A30 2.19945 -0.00003 -0.00014 0.00005 -0.00014 2.19930 A31 2.19878 0.00001 0.00015 -0.00005 0.00020 2.19899 A32 2.17399 0.00003 0.00020 0.00005 0.00045 2.17444 A33 1.88371 0.00001 0.00003 0.00000 0.00005 1.88376 A34 2.19892 -0.00000 -0.00008 -0.00007 -0.00019 2.19873 A35 2.20046 -0.00000 0.00004 0.00007 0.00013 2.20059 A36 2.18025 0.00002 -0.00003 0.00002 0.00005 2.18030 A37 1.88673 0.00000 0.00008 0.00002 0.00018 1.88690 A38 2.20184 0.00004 0.00007 0.00015 0.00026 2.20210 A39 2.19425 -0.00005 -0.00016 -0.00017 -0.00045 2.19380 A40 2.16995 0.00000 -0.00044 0.00006 -0.00047 2.16948 A41 1.88436 -0.00012 -0.00039 -0.00021 -0.00115 1.88321 A42 2.19671 0.00005 0.00010 0.00017 0.00031 2.19702 A43 2.20182 0.00006 0.00030 0.00002 0.00084 2.20266 A44 2.17113 0.00001 -0.00005 -0.00008 -0.00009 2.17104 A45 1.88524 0.00010 0.00029 0.00019 0.00099 1.88623 A46 2.19800 -0.00005 0.00002 0.00016 0.00038 2.19838 A47 2.19969 -0.00004 -0.00031 -0.00034 -0.00136 2.19832 A48 2.17174 0.00001 0.00050 -0.00000 0.00054 2.17228 A49 2.17424 0.00004 -0.00553 0.00012 -0.00512 2.16913 A50 1.90796 -0.00000 -0.00065 0.00007 -0.00003 1.90793 A51 2.15925 -0.00004 0.00479 0.00001 0.00514 2.16438 A52 2.77087 0.00001 0.00771 0.00001 0.00807 2.77894 A53 2.16267 -0.00001 -0.00625 0.00002 -0.00596 2.15672 A54 1.91173 -0.00004 -0.00187 -0.00008 -0.00160 1.91013 A55 2.17852 -0.00006 0.00359 -0.00015 0.00353 2.18205 A56 2.79327 -0.00005 0.00685 -0.00014 0.00657 2.79984 A57 2.77236 -0.00000 -0.00766 0.00006 -0.00755 2.76480 A58 1.17191 0.00004 0.00020 0.00003 0.00035 1.17227 A59 1.17297 0.00006 0.00027 0.00005 0.00055 1.17352 A60 1.17226 0.00007 0.00034 0.00007 0.00074 1.17301 A61 1.17275 -0.00001 -0.00002 0.00001 -0.00013 1.17262 A62 1.17169 0.00003 0.00013 0.00006 0.00024 1.17193 A63 3.33222 0.00002 0.00506 0.00005 0.00569 3.33791 A64 3.47505 -0.00006 0.00692 -0.00012 0.00671 3.48176 D1 -3.06216 -0.00000 0.00030 0.00024 0.00054 -3.06161 D2 0.09972 -0.00001 0.00007 0.00044 0.00051 0.10023 D3 -0.94464 0.00001 0.00032 0.00040 0.00072 -0.94391 D4 2.21724 0.00001 0.00009 0.00060 0.00069 2.21793 D5 1.12819 0.00001 0.00027 0.00043 0.00071 1.12890 D6 -1.99311 0.00000 0.00004 0.00063 0.00067 -1.99244 D7 0.02571 0.00000 -0.00102 0.00058 -0.00028 0.02542 D8 3.13517 0.00000 -0.00082 0.00050 -0.00028 3.13489 D9 1.59897 -0.00001 -0.00123 0.00035 -0.00108 1.59789 D10 -3.13618 0.00001 -0.00078 0.00038 -0.00025 -3.13643 D11 -0.02673 0.00001 -0.00058 0.00030 -0.00025 -0.02697 D12 -1.56292 -0.00000 -0.00100 0.00015 -0.00105 -1.56396 D13 3.12017 -0.00001 0.00041 0.00016 0.00068 3.12085 D14 -0.01253 -0.00001 0.00033 -0.00058 -0.00030 -0.01283 D15 0.00632 -0.00001 0.00024 0.00023 0.00069 0.00702 D16 -3.12638 -0.00001 0.00016 -0.00051 -0.00028 -3.12666 D17 -3.12181 0.00001 -0.00018 -0.00019 -0.00044 -3.12225 D18 0.00926 -0.00001 -0.00043 0.00011 -0.00032 0.00894 D19 -0.00671 0.00001 -0.00003 -0.00026 -0.00047 -0.00717 D20 3.12436 -0.00001 -0.00028 0.00004 -0.00035 3.12401 D21 -1.05436 0.00007 0.00036 -0.00004 0.00038 -1.05399 D22 2.07670 0.00005 0.00011 0.00026 0.00049 2.07720 D23 -0.75841 -0.00006 0.00502 -0.00006 0.00524 -0.75317 D24 -0.02790 -0.00002 0.00682 0.00002 0.00694 -0.02096 D25 0.70549 0.00004 0.00632 0.00010 0.00634 0.71183 D26 1.30593 0.00007 0.00584 0.00036 0.00536 1.31128 D27 -2.83146 0.00001 0.00526 -0.00013 0.00538 -2.82609 D28 -2.10095 0.00005 0.00707 -0.00004 0.00708 -2.09387 D29 -1.36756 0.00010 0.00657 0.00004 0.00647 -1.36108 D30 -0.76712 0.00013 0.00608 0.00029 0.00549 -0.76163 D31 -0.00356 0.00001 -0.00036 -0.00011 -0.00065 -0.00421 D32 -3.12194 0.00001 0.00005 -0.00015 -0.00023 -3.12218 D33 3.12920 0.00001 -0.00028 0.00062 0.00032 3.12953 D34 0.01082 0.00001 0.00013 0.00058 0.00074 0.01156 D35 1.04225 0.00002 -0.00007 0.00018 0.00021 1.04246 D36 -2.07613 0.00002 0.00034 0.00014 0.00063 -2.07550 D37 1.36715 0.00000 0.00678 0.00007 0.00749 1.37464 D38 2.10339 -0.00003 0.00741 -0.00002 0.00773 2.11113 D39 2.83529 0.00001 0.00626 0.00003 0.00632 2.84161 D40 -2.84041 0.00007 0.00438 -0.00001 0.00352 -2.83689 D41 0.75729 0.00010 0.01164 0.00019 0.01047 0.76776 D42 -0.73800 -0.00001 0.00692 0.00006 0.00776 -0.73024 D43 -0.00176 -0.00004 0.00755 -0.00003 0.00800 0.00625 D44 0.73014 0.00001 0.00640 0.00002 0.00659 0.73673 D45 1.33762 0.00007 0.00451 -0.00002 0.00379 1.34141 D46 -1.34786 0.00009 0.01177 0.00018 0.01074 -1.33712 D47 -0.00062 -0.00000 0.00034 -0.00005 0.00037 -0.00025 D48 -3.11506 0.00000 0.00013 0.00004 0.00024 -3.11481 D49 3.11775 -0.00000 -0.00007 -0.00001 -0.00005 3.11770 D50 0.00331 0.00000 -0.00028 0.00009 -0.00018 0.00313 D51 0.00457 -0.00001 -0.00019 0.00020 0.00006 0.00463 D52 -3.12616 0.00002 0.00007 -0.00012 -0.00006 -3.12622 D53 3.11894 -0.00001 0.00002 0.00010 0.00018 3.11912 D54 -0.01179 0.00001 0.00027 -0.00022 0.00006 -0.01172 D55 0.00016 -0.00000 -0.00011 0.00015 -0.00003 0.00013 D56 -3.12662 0.00001 -0.00001 0.00015 0.00008 -3.12654 D57 3.12087 -0.00001 -0.00005 0.00001 -0.00006 3.12080 D58 -0.00591 0.00000 0.00005 0.00001 0.00005 -0.00586 D59 0.00018 0.00000 0.00031 -0.00030 0.00023 0.00041 D60 3.11856 0.00000 0.00043 0.00001 0.00045 3.11902 D61 -3.12054 0.00001 0.00026 -0.00016 0.00027 -3.12027 D62 -0.00216 0.00001 0.00038 0.00015 0.00049 -0.00167 D63 -0.71048 -0.00003 0.00569 -0.00026 0.00538 -0.70510 D64 -2.76300 0.00002 0.00022 -0.00009 0.00018 -2.76282 D65 2.76112 -0.00001 0.00008 -0.00012 -0.00016 2.76096 D66 -0.00043 0.00000 -0.00013 0.00005 -0.00018 -0.00062 D67 -3.11394 0.00001 0.00046 -0.00008 0.00040 -3.11354 D68 3.12633 -0.00001 -0.00023 0.00005 -0.00030 3.12603 D69 0.01282 0.00000 0.00036 -0.00008 0.00028 0.01310 D70 -0.73386 0.00001 0.00720 -0.00003 0.00736 -0.72650 D71 0.01116 -0.00004 0.00782 -0.00021 0.00751 0.01867 D72 -2.76166 0.00002 0.00005 -0.00006 0.00002 -2.76164 D73 2.76115 -0.00003 -0.00011 -0.00012 -0.00030 2.76085 D74 0.00055 -0.00000 0.00032 -0.00024 0.00032 0.00087 D75 -3.11607 0.00002 0.00021 0.00013 0.00040 -3.11567 D76 3.11421 -0.00001 -0.00027 -0.00011 -0.00024 3.11397 D77 -0.00241 0.00001 -0.00037 0.00027 -0.00016 -0.00257 D78 -0.00706 -0.00001 0.00835 0.00009 0.00857 0.00151 D79 0.73455 -0.00000 0.00772 0.00008 0.00772 0.74227 D80 2.76580 0.00002 0.00004 0.00014 0.00017 2.76597 D81 -2.75648 -0.00002 -0.00013 0.00011 -0.00021 -2.75669 D82 -0.00045 -0.00000 -0.00039 0.00034 -0.00034 -0.00079 D83 -3.11880 -0.00000 -0.00051 0.00001 -0.00059 -3.11940 D84 3.11608 -0.00002 -0.00028 -0.00004 -0.00043 3.11565 D85 -0.00228 -0.00003 -0.00041 -0.00036 -0.00068 -0.00296 D86 0.71028 -0.00003 0.00688 0.00002 0.00663 0.71691 D87 1.28422 -0.00005 0.00654 0.00016 0.00757 1.29179 D88 -2.76477 0.00003 -0.00004 0.00014 -0.00007 -2.76484 D89 2.75825 0.00006 0.00003 0.00019 0.00018 2.75842 D90 1.28610 -0.00006 0.00417 -0.00062 0.00386 1.28996 D91 -1.27162 -0.00008 -0.00157 -0.00048 -0.00071 -1.27233 D92 -2.76080 0.00005 -0.00005 -0.00022 -0.00062 -2.76142 D93 2.76273 0.00001 -0.00024 -0.00027 -0.00105 2.76168 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.037853 0.001800 NO RMS Displacement 0.008517 0.001200 NO Predicted change in Energy=-3.342016D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229263 -0.326651 -0.244542 2 6 0 0.027611 -0.080395 1.237837 3 6 0 1.230555 0.011383 2.092005 4 6 0 2.607339 -0.075868 1.693902 5 6 0 3.409547 0.095661 2.850700 6 6 0 2.544205 0.294798 3.966007 7 6 0 1.206367 0.247626 3.504211 8 1 0 0.310374 0.374650 4.089241 9 1 0 2.857495 0.477278 4.982073 10 1 0 4.488053 0.098750 2.877645 11 1 0 2.973274 -0.235535 0.692245 12 8 0 -1.089734 0.016987 1.712158 13 1 0 -0.734386 -0.287945 -0.748494 14 1 0 0.904590 0.414004 -0.679320 15 1 0 0.679562 -1.310934 -0.402592 16 6 0 3.454937 3.435242 2.287489 17 6 0 2.631562 3.270641 1.137856 18 6 0 1.273195 3.357586 1.555467 19 6 0 1.255764 3.574788 2.961188 20 6 0 2.605123 3.623387 3.413282 21 1 0 2.926573 3.756303 4.434346 22 1 0 0.374319 3.661418 3.576488 23 1 0 0.404839 3.249332 0.924405 24 1 0 2.976740 3.095813 0.130916 25 1 0 4.532969 3.402015 2.305505 26 26 0 2.218003 1.780070 2.531961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516164 0.000000 3 C 2.564431 1.478208 0.000000 4 C 3.078263 2.619735 1.435839 0.000000 5 C 4.457923 3.750975 2.308836 1.418147 0.000000 6 C 4.844985 3.730539 2.306054 2.303007 1.425616 7 C 3.916335 2.575561 1.432034 2.311837 2.303079 8 H 4.390908 2.901297 2.228822 3.349129 3.349133 9 H 5.905202 4.726367 3.349102 3.343743 2.234534 10 H 5.297764 4.755691 3.352037 2.229085 1.078847 11 H 2.900943 2.999778 2.248859 1.078294 2.226871 12 O 2.384641 1.217753 2.351182 3.698284 4.641766 13 H 1.088157 2.137575 3.466847 4.144563 5.502139 14 H 1.092552 2.165413 2.819326 2.961673 4.340183 15 H 1.093875 2.151808 2.876653 3.104352 4.473840 16 C 5.564890 5.020760 4.087652 3.660418 3.387044 17 C 4.541208 4.244996 3.673687 3.392476 3.690473 18 C 4.231244 3.670432 3.389212 3.686151 4.108744 19 C 5.152827 4.223583 3.667964 4.093904 4.093325 20 C 5.884487 5.009404 4.084334 4.079309 3.661755 21 H 6.770376 5.774244 4.731539 4.722020 4.017648 22 H 5.525034 4.426133 4.032317 4.743186 4.738565 23 H 3.766287 3.365653 3.539690 4.062030 4.762827 24 H 4.404867 4.473357 4.050769 3.555128 4.072525 25 H 6.239197 5.793560 4.737922 4.022161 3.534302 26 Fe 4.012770 3.151809 2.072888 2.073266 2.087727 6 7 8 9 10 6 C 0.000000 7 C 1.416083 0.000000 8 H 2.238653 1.077589 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 3.355974 4.359237 4.350188 2.679976 12 O 4.285152 2.921768 2.781860 5.146341 5.698837 13 H 5.771938 4.705195 4.993419 6.806363 6.369638 14 H 4.927637 4.197700 4.805602 5.989091 5.058911 15 H 5.013974 4.239074 4.811866 6.077476 5.220322 16 C 3.675492 4.086242 4.743607 4.045648 3.542286 17 C 4.106301 4.095050 4.741872 4.757302 4.066240 18 C 4.099614 3.670684 4.030500 4.748453 4.764816 19 C 3.664433 3.371546 3.522378 4.030395 4.747368 20 C 3.374718 3.655209 4.034487 3.524599 4.031798 21 H 3.513909 4.016849 4.289425 3.325173 4.270741 22 H 4.024209 3.514471 3.327137 4.275579 5.486692 23 H 4.749474 4.038327 4.276553 5.492220 5.514884 24 H 4.768720 4.756628 5.493866 5.514043 4.337161 25 H 4.045645 4.738497 5.493356 4.304105 3.352748 26 Fe 2.090198 2.077754 2.835379 2.847678 2.845955 11 12 13 14 15 11 H 0.000000 12 O 4.196668 0.000000 13 H 3.978093 2.504808 0.000000 14 H 2.565647 3.139126 1.784310 0.000000 15 H 2.759759 3.060384 1.779158 1.761427 0.000000 16 C 4.031303 5.715724 6.374147 4.943087 6.120901 17 C 3.550859 4.976357 5.248948 3.800649 5.212879 18 C 4.067670 4.094824 4.756944 3.714137 5.097202 19 C 4.755681 4.440651 5.713418 4.833960 5.959639 20 C 4.736123 5.436167 6.615982 5.471868 6.528109 21 H 5.471770 6.125643 7.524652 6.434979 7.356760 22 H 5.500879 4.347534 5.960886 5.379478 6.375777 23 H 4.335327 3.647239 4.075384 3.295568 4.757354 24 H 3.378310 5.340009 5.098592 3.484592 4.998107 25 H 4.273994 6.589785 7.119533 5.567991 6.662914 26 Fe 2.831546 3.836881 4.873876 3.728741 4.531303 16 17 18 19 20 16 C 0.000000 17 C 1.423621 0.000000 18 C 2.302582 1.423770 0.000000 19 C 2.304280 2.304314 1.422509 0.000000 20 C 1.423022 2.302758 2.301338 1.423910 0.000000 21 H 2.234109 3.345108 3.343737 2.234893 1.078688 22 H 3.347071 3.345860 2.232671 1.078446 2.237089 23 H 3.345992 2.237032 1.078889 2.231251 3.343004 24 H 2.234881 1.078722 2.236054 3.346881 3.345200 25 H 1.078695 2.235176 3.345244 3.346617 2.234450 26 Fe 2.080713 2.082393 2.082007 2.081141 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 2.695898 0.000000 25 H 2.690353 4.356267 4.355710 2.691551 0.000000 26 Fe 2.833132 2.833668 2.833819 2.841105 2.835676 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.038575 -1.022806 -1.048178 2 6 0 2.436364 -0.425490 0.208527 3 6 0 1.381983 0.598227 0.049208 4 6 0 0.812813 1.100145 -1.169709 5 6 0 -0.183446 2.050262 -0.829288 6 6 0 -0.244012 2.140700 0.592167 7 6 0 0.712273 1.248535 1.135169 8 1 0 0.913278 1.064476 2.177723 9 1 0 -0.921819 2.762588 1.155791 10 1 0 -0.804216 2.592671 -1.525238 11 1 0 1.085086 0.804766 -2.170377 12 8 0 2.824152 -0.762744 1.312521 13 1 0 3.734992 -1.811869 -0.771649 14 1 0 2.263408 -1.426071 -1.704046 15 1 0 3.572556 -0.251331 -1.610541 16 6 0 -2.487861 -0.431344 -0.771274 17 6 0 -1.487377 -1.392219 -1.091352 18 6 0 -0.935392 -1.873629 0.129581 19 6 0 -1.592436 -1.211338 1.203449 20 6 0 -2.552796 -0.320062 0.645904 21 1 0 -3.200180 0.341046 1.200339 22 1 0 -1.380515 -1.344417 2.252460 23 1 0 -0.137864 -2.593578 0.227687 24 1 0 -1.190224 -1.690941 -2.084380 25 1 0 -3.078171 0.129359 -1.478896 26 26 0 -0.647757 0.183053 -0.019010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1227435 0.6222573 0.5382309 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.9226754600 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.72D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001725 0.000568 0.000022 Ang= 0.21 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) = -1803.60955024 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001520 0.000016392 -0.000007199 2 6 -0.000036619 0.000031353 0.000020282 3 6 -0.000104254 -0.000050796 -0.000096236 4 6 -0.000023468 0.000039104 0.000268478 5 6 0.000096649 -0.000027016 -0.000004892 6 6 0.000053957 -0.000017727 -0.000030270 7 6 0.000006206 0.000013981 -0.000017933 8 1 -0.000009049 0.000009755 -0.000010054 9 1 0.000001070 -0.000000963 -0.000001056 10 1 0.000005560 0.000001401 -0.000000850 11 1 -0.000003855 -0.000057422 0.000019892 12 8 -0.000008128 0.000002563 -0.000007245 13 1 -0.000002626 0.000003792 -0.000002678 14 1 -0.000003044 -0.000005666 -0.000000080 15 1 -0.000006396 -0.000001878 0.000000044 16 6 -0.000024701 -0.000000122 -0.000047588 17 6 -0.000116635 0.000015260 0.000064380 18 6 0.000044618 0.000009328 0.000093016 19 6 0.000182378 -0.000006492 -0.000241656 20 6 -0.000180061 -0.000052463 0.000243228 21 1 0.000043112 -0.000001463 0.000001545 22 1 0.000037281 -0.000002930 0.000021924 23 1 0.000007357 -0.000001957 -0.000008417 24 1 0.000000108 -0.000006461 0.000000229 25 1 0.000005076 -0.000013299 0.000018594 26 26 0.000036984 0.000103726 -0.000275458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275458 RMS 0.000074168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106263 RMS 0.000025297 Search for a local minimum. Step number 41 out of a maximum of 156 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 25 34 35 36 37 38 39 40 41 DE= 3.76D-07 DEPred=-3.34D-07 R=-1.12D+00 Trust test=-1.12D+00 RLast= 4.05D-02 DXMaxT set to 3.14D-01 ITU= -1 1 1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 1 ITU= 0 Eigenvalues --- 0.00123 0.00231 0.00294 0.00532 0.01140 Eigenvalues --- 0.01758 0.01792 0.01861 0.02049 0.02745 Eigenvalues --- 0.03023 0.03058 0.03213 0.03394 0.03521 Eigenvalues --- 0.03628 0.03711 0.03828 0.04084 0.04224 Eigenvalues --- 0.04310 0.04882 0.05024 0.05308 0.05585 Eigenvalues --- 0.06103 0.06936 0.07032 0.07362 0.09512 Eigenvalues --- 0.11054 0.11595 0.12195 0.14432 0.15756 Eigenvalues --- 0.15906 0.15933 0.15986 0.16051 0.16415 Eigenvalues --- 0.16839 0.18387 0.19756 0.21951 0.23934 Eigenvalues --- 0.25059 0.25494 0.28572 0.29548 0.30960 Eigenvalues --- 0.32294 0.33603 0.33816 0.34809 0.34829 Eigenvalues --- 0.34868 0.35991 0.36105 0.36150 0.36151 Eigenvalues --- 0.36155 0.36158 0.36170 0.36177 0.36184 Eigenvalues --- 0.36253 0.36697 0.38697 0.38808 0.44822 Eigenvalues --- 0.48693 0.83010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.27725612D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 11 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.52757 0.16020 0.31224 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00520126 RMS(Int)= 0.00001215 Iteration 2 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86513 0.00001 0.00003 -0.00003 -0.00000 2.86513 R2 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 R3 2.06462 -0.00001 0.00000 -0.00002 -0.00002 2.06461 R4 2.06712 0.00000 -0.00001 0.00002 0.00001 2.06713 R5 2.79341 0.00003 0.00000 0.00003 0.00003 2.79344 R6 2.30122 0.00000 0.00011 -0.00014 -0.00002 2.30120 R7 2.71334 0.00004 0.00017 -0.00024 -0.00007 2.71327 R8 2.70615 -0.00000 0.00025 -0.00014 0.00011 2.70626 R9 3.91719 0.00001 0.00000 0.00024 0.00025 3.91744 R10 2.67991 0.00001 -0.00031 0.00012 -0.00018 2.67973 R11 2.03768 -0.00001 0.00000 -0.00000 -0.00000 2.03768 R12 3.91790 -0.00000 0.00030 0.00029 0.00059 3.91850 R13 2.69402 -0.00005 -0.00008 -0.00001 -0.00008 2.69394 R14 2.03872 0.00001 0.00000 0.00000 0.00000 2.03873 R15 2.67601 0.00006 0.00021 -0.00007 0.00014 2.67615 R16 2.03866 -0.00000 -0.00000 0.00001 0.00000 2.03866 R17 2.03635 -0.00000 0.00001 -0.00001 0.00000 2.03635 R18 2.69025 -0.00000 0.00003 0.00001 0.00004 2.69029 R19 2.68912 0.00003 0.00045 0.00009 0.00054 2.68966 R20 2.03844 0.00000 -0.00001 0.00001 0.00001 2.03844 R21 3.93198 -0.00002 -0.00021 -0.00038 -0.00059 3.93138 R22 2.69053 -0.00009 -0.00044 -0.00001 -0.00046 2.69008 R23 2.03849 -0.00000 -0.00000 -0.00000 -0.00000 2.03849 R24 3.93515 -0.00002 0.00017 -0.00003 0.00014 3.93529 R25 2.68815 -0.00010 -0.00059 0.00016 -0.00042 2.68773 R26 2.03880 0.00000 -0.00001 0.00000 -0.00000 2.03880 R27 3.93442 -0.00001 0.00069 -0.00033 0.00036 3.93478 R28 2.69080 -0.00009 -0.00070 0.00037 -0.00032 2.69048 R29 2.03797 -0.00001 -0.00000 -0.00000 -0.00000 2.03796 R30 3.93279 -0.00004 0.00055 -0.00073 -0.00019 3.93260 R31 2.03843 0.00001 0.00003 -0.00003 0.00000 2.03843 R32 3.92973 0.00001 0.00039 -0.00092 -0.00053 3.92920 A1 1.90630 0.00000 0.00001 -0.00002 -0.00001 1.90629 A2 1.94033 0.00001 -0.00005 0.00013 0.00008 1.94041 A3 1.92002 -0.00000 0.00003 -0.00009 -0.00006 1.91996 A4 1.91663 -0.00000 -0.00005 0.00007 0.00002 1.91665 A5 1.90672 -0.00000 0.00006 -0.00010 -0.00004 1.90668 A6 1.87344 -0.00000 0.00002 -0.00001 0.00001 1.87344 A7 2.05648 0.00000 -0.00000 0.00006 0.00005 2.05653 A8 2.11279 -0.00001 0.00000 -0.00004 -0.00004 2.11276 A9 2.11373 0.00001 0.00000 -0.00002 -0.00002 2.11371 A10 2.23487 0.00005 0.00060 -0.00009 0.00049 2.23536 A11 2.17285 0.00001 0.00021 -0.00017 0.00003 2.17288 A12 2.16914 -0.00001 -0.00056 0.00067 0.00010 2.16924 A13 1.87512 -0.00006 -0.00082 0.00029 -0.00052 1.87460 A14 1.22173 -0.00002 -0.00033 0.00010 -0.00023 1.22150 A15 1.88482 0.00006 0.00079 -0.00016 0.00061 1.88544 A16 2.20429 -0.00001 -0.00069 0.00006 -0.00062 2.20367 A17 2.19405 -0.00005 -0.00010 0.00011 0.00000 2.19405 A18 1.23261 0.00005 0.00038 -0.00021 0.00016 1.23277 A19 2.17946 0.00001 0.00029 -0.00042 -0.00013 2.17933 A20 1.88777 -0.00004 -0.00031 -0.00003 -0.00034 1.88743 A21 2.19717 0.00002 0.00010 0.00008 0.00018 2.19735 A22 2.19798 0.00002 0.00021 -0.00005 0.00016 2.19814 A23 1.88986 0.00002 -0.00003 0.00009 0.00006 1.88992 A24 2.19467 -0.00001 0.00012 -0.00017 -0.00005 2.19463 A25 2.19831 -0.00000 -0.00009 0.00007 -0.00002 2.19829 A26 1.88718 0.00002 0.00037 -0.00018 0.00018 1.88736 A27 2.17594 -0.00002 -0.00009 -0.00002 -0.00011 2.17583 A28 2.22001 0.00000 -0.00028 0.00020 -0.00007 2.21994 A29 1.88469 -0.00001 0.00001 0.00012 0.00012 1.88481 A30 2.19930 0.00002 0.00015 -0.00013 0.00003 2.19933 A31 2.19899 -0.00002 -0.00016 0.00001 -0.00015 2.19883 A32 2.17444 -0.00001 -0.00031 0.00012 -0.00018 2.17426 A33 1.88376 0.00000 -0.00005 0.00004 -0.00001 1.88374 A34 2.19873 0.00000 0.00014 -0.00009 0.00005 2.19878 A35 2.20059 -0.00000 -0.00009 0.00005 -0.00004 2.20056 A36 2.18030 -0.00001 -0.00005 0.00006 0.00001 2.18032 A37 1.88690 -0.00001 -0.00008 -0.00000 -0.00009 1.88682 A38 2.20210 -0.00001 -0.00011 0.00009 -0.00002 2.20208 A39 2.19380 0.00002 0.00020 -0.00009 0.00012 2.19391 A40 2.16948 -0.00001 0.00019 0.00010 0.00029 2.16977 A41 1.88321 0.00008 0.00061 -0.00000 0.00060 1.88381 A42 2.19702 -0.00002 -0.00011 0.00011 -0.00000 2.19702 A43 2.20266 -0.00006 -0.00049 -0.00012 -0.00062 2.20204 A44 2.17104 -0.00002 0.00013 -0.00044 -0.00032 2.17072 A45 1.88623 -0.00006 -0.00048 -0.00015 -0.00063 1.88559 A46 2.19838 0.00002 -0.00035 0.00031 -0.00003 2.19836 A47 2.19832 0.00003 0.00082 -0.00016 0.00066 2.19898 A48 2.17228 0.00000 -0.00026 0.00010 -0.00016 2.17213 A49 2.16913 0.00000 0.00184 0.00198 0.00383 2.17296 A50 1.90793 0.00000 -0.00040 0.00122 0.00083 1.90876 A51 2.16438 0.00001 -0.00246 -0.00018 -0.00264 2.16175 A52 2.77894 -0.00003 -0.00358 -0.00122 -0.00480 2.77415 A53 2.15672 0.00002 0.00273 0.00071 0.00343 2.16015 A54 1.91013 0.00004 0.00070 0.00056 0.00126 1.91138 A55 2.18205 0.00004 -0.00162 0.00001 -0.00161 2.18044 A56 2.79984 0.00002 -0.00301 -0.00042 -0.00342 2.79642 A57 2.76480 0.00001 0.00352 0.00052 0.00402 2.76883 A58 1.17227 -0.00002 -0.00021 0.00014 -0.00007 1.17220 A59 1.17352 -0.00003 -0.00035 0.00023 -0.00012 1.17340 A60 1.17301 -0.00004 -0.00042 0.00016 -0.00025 1.17275 A61 1.17262 0.00000 0.00003 0.00024 0.00027 1.17289 A62 1.17193 -0.00001 -0.00021 0.00034 0.00014 1.17207 A63 3.33791 -0.00003 -0.00281 0.00005 -0.00276 3.33515 A64 3.48176 0.00001 -0.00246 -0.00250 -0.00497 3.47679 D1 -3.06161 -0.00000 -0.00051 0.00119 0.00068 -3.06093 D2 0.10023 -0.00000 -0.00043 0.00114 0.00071 0.10094 D3 -0.94391 0.00000 -0.00060 0.00136 0.00076 -0.94316 D4 2.21793 0.00000 -0.00052 0.00130 0.00078 2.21871 D5 1.12890 0.00000 -0.00060 0.00137 0.00077 1.12967 D6 -1.99244 0.00000 -0.00052 0.00132 0.00080 -1.99164 D7 0.02542 -0.00000 0.00080 -0.00113 -0.00032 0.02510 D8 3.13489 -0.00001 0.00020 -0.00010 0.00011 3.13499 D9 1.59789 0.00001 0.00090 -0.00056 0.00033 1.59823 D10 -3.13643 -0.00000 0.00072 -0.00107 -0.00035 -3.13678 D11 -0.02697 -0.00001 0.00012 -0.00004 0.00008 -0.02689 D12 -1.56396 0.00001 0.00082 -0.00051 0.00031 -1.56366 D13 3.12085 0.00000 -0.00073 0.00076 0.00003 3.12088 D14 -0.01283 -0.00003 -0.00095 0.00140 0.00045 -0.01238 D15 0.00702 0.00001 -0.00023 -0.00012 -0.00034 0.00667 D16 -3.12666 -0.00002 -0.00044 0.00051 0.00007 -3.12659 D17 -3.12225 -0.00000 0.00062 -0.00074 -0.00012 -3.12237 D18 0.00894 0.00000 0.00055 -0.00081 -0.00026 0.00868 D19 -0.00717 -0.00001 0.00015 0.00010 0.00024 -0.00693 D20 3.12401 -0.00000 0.00008 0.00003 0.00011 3.12412 D21 -1.05399 -0.00002 -0.00027 0.00013 -0.00014 -1.05412 D22 2.07720 -0.00002 -0.00034 0.00006 -0.00027 2.07693 D23 -0.75317 0.00002 -0.00192 -0.00164 -0.00357 -0.75674 D24 -0.02096 -0.00000 -0.00286 -0.00130 -0.00416 -0.02511 D25 0.71183 -0.00003 -0.00289 -0.00033 -0.00322 0.70861 D26 1.31128 -0.00002 -0.00350 0.00321 -0.00031 1.31097 D27 -2.82609 0.00002 -0.00200 -0.00146 -0.00347 -2.82956 D28 -2.09387 -0.00001 -0.00294 -0.00112 -0.00406 -2.09793 D29 -1.36108 -0.00003 -0.00298 -0.00015 -0.00312 -1.36420 D30 -0.76163 -0.00003 -0.00358 0.00339 -0.00021 -0.76184 D31 -0.00421 -0.00001 0.00023 0.00009 0.00031 -0.00390 D32 -3.12218 -0.00000 0.00007 0.00019 0.00026 -3.12192 D33 3.12953 0.00002 0.00044 -0.00054 -0.00010 3.12942 D34 0.01156 0.00003 0.00027 -0.00043 -0.00016 0.01140 D35 1.04246 -0.00002 -0.00016 0.00012 -0.00004 1.04242 D36 -2.07550 -0.00001 -0.00032 0.00022 -0.00010 -2.07560 D37 1.37464 -0.00003 -0.00273 -0.00264 -0.00537 1.36927 D38 2.11113 -0.00000 -0.00287 -0.00240 -0.00527 2.10586 D39 2.84161 -0.00001 -0.00225 -0.00200 -0.00425 2.83736 D40 -2.83689 -0.00003 -0.00125 -0.00021 -0.00147 -2.83836 D41 0.76776 -0.00011 -0.00393 -0.00434 -0.00829 0.75947 D42 -0.73024 0.00000 -0.00284 -0.00263 -0.00548 -0.73572 D43 0.00625 0.00003 -0.00298 -0.00240 -0.00537 0.00088 D44 0.73673 0.00002 -0.00236 -0.00200 -0.00435 0.73238 D45 1.34141 0.00000 -0.00136 -0.00021 -0.00157 1.33985 D46 -1.33712 -0.00008 -0.00404 -0.00434 -0.00840 -1.34552 D47 -0.00025 0.00000 -0.00014 -0.00003 -0.00016 -0.00041 D48 -3.11481 0.00000 -0.00007 0.00006 -0.00000 -3.11482 D49 3.11770 -0.00000 0.00002 -0.00013 -0.00011 3.11759 D50 0.00313 -0.00000 0.00009 -0.00004 0.00005 0.00319 D51 0.00463 0.00000 -0.00000 -0.00005 -0.00005 0.00458 D52 -3.12622 -0.00000 0.00007 0.00002 0.00009 -3.12613 D53 3.11912 0.00000 -0.00007 -0.00014 -0.00021 3.11891 D54 -0.01172 -0.00000 -0.00000 -0.00007 -0.00007 -0.01180 D55 0.00013 0.00000 0.00003 0.00007 0.00010 0.00023 D56 -3.12654 0.00000 -0.00012 0.00034 0.00023 -3.12631 D57 3.12080 -0.00000 -0.00001 -0.00003 -0.00004 3.12076 D58 -0.00586 -0.00000 -0.00016 0.00024 0.00008 -0.00578 D59 0.00041 -0.00001 -0.00013 -0.00018 -0.00031 0.00010 D60 3.11902 -0.00000 -0.00024 0.00010 -0.00014 3.11887 D61 -3.12027 -0.00000 -0.00009 -0.00008 -0.00017 -3.12044 D62 -0.00167 0.00000 -0.00021 0.00020 -0.00000 -0.00167 D63 -0.70510 0.00002 -0.00262 0.00019 -0.00242 -0.70752 D64 -2.76282 -0.00002 -0.00021 0.00020 -0.00001 -2.76283 D65 2.76096 0.00000 -0.00001 0.00011 0.00010 2.76106 D66 -0.00062 0.00000 0.00008 0.00006 0.00015 -0.00047 D67 -3.11354 -0.00000 -0.00021 0.00009 -0.00012 -3.11367 D68 3.12603 0.00000 0.00023 -0.00021 0.00002 3.12605 D69 0.01310 -0.00000 -0.00006 -0.00018 -0.00025 0.01285 D70 -0.72650 -0.00002 -0.00346 -0.00042 -0.00387 -0.73037 D71 0.01867 0.00002 -0.00340 -0.00065 -0.00405 0.01463 D72 -2.76164 -0.00000 0.00001 -0.00003 -0.00002 -2.76166 D73 2.76085 0.00001 0.00025 -0.00024 0.00000 2.76085 D74 0.00087 -0.00001 -0.00016 -0.00017 -0.00034 0.00053 D75 -3.11567 -0.00000 -0.00028 0.00052 0.00024 -3.11543 D76 3.11397 -0.00000 0.00012 -0.00020 -0.00007 3.11390 D77 -0.00257 0.00000 0.00001 0.00050 0.00051 -0.00206 D78 0.00151 -0.00001 -0.00364 -0.00154 -0.00518 -0.00367 D79 0.74227 -0.00000 -0.00348 -0.00088 -0.00436 0.73791 D80 2.76597 0.00001 -0.00004 0.00006 0.00002 2.76598 D81 -2.75669 0.00002 0.00014 0.00014 0.00028 -2.75641 D82 -0.00079 0.00001 0.00018 0.00022 0.00040 -0.00039 D83 -3.11940 0.00000 0.00031 -0.00007 0.00024 -3.11915 D84 3.11565 0.00000 0.00030 -0.00047 -0.00017 3.11547 D85 -0.00296 -0.00000 0.00043 -0.00076 -0.00033 -0.00329 D86 0.71691 0.00002 -0.00235 -0.00240 -0.00475 0.71216 D87 1.29179 0.00001 -0.00311 -0.00236 -0.00546 1.28634 D88 -2.76484 0.00001 0.00011 0.00010 0.00021 -2.76463 D89 2.75842 -0.00001 -0.00003 0.00012 0.00009 2.75851 D90 1.28996 -0.00000 -0.00004 -0.00554 -0.00556 1.28440 D91 -1.27233 0.00008 0.00032 0.00154 0.00188 -1.27045 D92 -2.76142 -0.00003 0.00050 -0.00031 0.00018 -2.76124 D93 2.76168 -0.00001 0.00069 -0.00024 0.00044 2.76212 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.023586 0.001800 NO RMS Displacement 0.005208 0.001200 NO Predicted change in Energy=-1.136357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224328 -0.327297 -0.242028 2 6 0 0.025930 -0.080689 1.240731 3 6 0 1.230715 0.011320 2.092302 4 6 0 2.606799 -0.076268 1.691998 5 6 0 3.411579 0.095635 2.846836 6 6 0 2.548418 0.295012 3.963732 7 6 0 1.209595 0.247786 3.504578 8 1 0 0.314814 0.375044 4.091413 9 1 0 2.863715 0.477828 4.979117 10 1 0 4.490141 0.098767 2.871516 11 1 0 2.970454 -0.236125 0.689543 12 8 0 -1.090378 0.016760 1.717442 13 1 0 -0.740351 -0.288034 -0.743966 14 1 0 0.899277 0.412764 -0.678382 15 1 0 0.673570 -1.311949 -0.400810 16 6 0 3.455177 3.436709 2.294125 17 6 0 2.638195 3.272675 1.139832 18 6 0 1.277735 3.357831 1.550114 19 6 0 1.252617 3.573528 2.955723 20 6 0 2.599056 3.622646 3.415860 21 1 0 2.914987 3.754502 4.438785 22 1 0 0.367829 3.658450 3.566442 23 1 0 0.412929 3.249600 0.914194 24 1 0 2.988943 3.099246 0.134578 25 1 0 4.533128 3.404451 2.317986 26 26 0 2.218938 1.780211 2.530317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516163 0.000000 3 C 2.564482 1.478223 0.000000 4 C 3.078903 2.620028 1.435800 0.000000 5 C 4.458533 3.751437 2.309242 1.418052 0.000000 6 C 4.845315 3.730794 2.306312 2.302614 1.425571 7 C 3.916443 2.575648 1.432092 2.311415 2.303151 8 H 4.390920 2.901298 2.228815 3.348742 3.349178 9 H 5.905501 4.726573 3.349332 3.343378 2.234468 10 H 5.298381 4.756137 3.352414 2.229097 1.078849 11 H 2.901266 2.999698 2.248478 1.078293 2.226785 12 O 2.384606 1.217741 2.351175 3.698435 4.642130 13 H 1.088159 2.137569 3.466861 4.145140 5.502689 14 H 1.092544 2.165462 2.819166 2.962008 4.340437 15 H 1.093879 2.151766 2.876988 3.105500 4.474952 16 C 5.571194 5.024088 4.089285 3.663784 3.386764 17 C 4.549295 4.251959 3.677585 3.394302 3.688572 18 C 4.231029 3.672350 3.390474 3.685048 4.108126 19 C 5.147759 4.218916 3.665419 4.092899 4.094961 20 C 5.884006 5.006680 4.082381 4.080897 3.663848 21 H 6.768363 5.769132 4.728020 4.723835 4.020971 22 H 5.514636 4.416671 4.027309 4.740743 4.740875 23 H 3.763856 3.368564 3.541634 4.059488 4.761775 24 H 4.418837 4.484976 4.057010 3.557454 4.068985 25 H 6.248629 5.798405 4.740274 4.027158 3.533528 26 Fe 4.013222 3.152025 2.073022 2.073579 2.088151 6 7 8 9 10 6 C 0.000000 7 C 1.416157 0.000000 8 H 2.238682 1.077591 0.000000 9 H 1.078815 2.227846 2.701015 0.000000 10 H 2.236456 3.344392 4.358650 2.689039 0.000000 11 H 3.343731 3.355476 4.358747 4.349893 2.680039 12 O 4.285333 2.921833 2.781846 5.146451 5.699193 13 H 5.772206 4.705265 4.993389 6.806579 6.370194 14 H 4.927753 4.197699 4.805618 5.989203 5.059118 15 H 5.014639 4.239358 4.811935 6.078129 5.221537 16 C 3.671520 4.083757 4.739823 4.039058 3.542088 17 C 4.104746 4.096690 4.744069 4.754170 4.062280 18 C 4.101347 3.673820 4.035150 4.750559 4.763103 19 C 3.666585 3.371001 3.521301 4.033995 4.750012 20 C 3.372814 3.650774 4.027537 3.521888 4.036116 21 H 3.511142 4.009758 4.278119 3.321322 4.278065 22 H 4.028092 3.513549 3.325531 4.282692 5.490694 23 H 4.752850 4.044212 4.285722 5.496605 5.512033 24 H 4.766572 4.759601 5.498071 5.509725 4.329815 25 H 4.039327 4.734808 5.487852 4.293446 3.351983 26 Fe 2.090228 2.077567 2.834996 2.847554 2.846407 11 12 13 14 15 11 H 0.000000 12 O 4.196532 0.000000 13 H 3.978406 2.504785 0.000000 14 H 2.565551 3.139350 1.784320 0.000000 15 H 2.760787 3.060061 1.779138 1.761428 0.000000 16 C 4.037246 5.717577 6.380138 4.951027 6.127787 17 C 3.553144 4.983660 5.257558 3.809045 5.220355 18 C 4.064776 4.098624 4.756870 3.712526 5.096859 19 C 4.753945 4.435489 5.707125 4.829285 5.955627 20 C 4.739288 5.431295 6.614318 5.473153 6.528759 21 H 5.475856 6.117138 7.520938 6.435503 7.356260 22 H 5.497083 4.336712 5.948312 5.369865 6.366902 23 H 4.329166 3.654640 4.073623 3.289449 4.754462 24 H 3.381276 5.352386 5.114014 3.499256 5.010613 25 H 4.283406 6.592490 7.128785 5.579721 6.673265 26 Fe 2.831755 3.836939 4.874009 3.729231 4.532232 16 17 18 19 20 16 C 0.000000 17 C 1.423643 0.000000 18 C 2.302396 1.423529 0.000000 19 C 2.303845 2.303866 1.422284 0.000000 20 C 1.423307 2.303109 2.301526 1.423741 0.000000 21 H 2.234360 3.345424 3.344003 2.235106 1.078691 22 H 3.346592 3.345418 2.232460 1.078443 2.236590 23 H 3.345817 2.236795 1.078887 2.231108 3.343149 24 H 2.234927 1.078720 2.235809 3.346436 3.345559 25 H 1.078697 2.235214 3.345053 3.346199 2.234630 26 Fe 2.080399 2.082467 2.082197 2.081041 2.079241 21 22 23 24 25 21 H 0.000000 22 H 2.694109 0.000000 23 H 4.351776 2.683954 0.000000 24 H 4.354426 4.354382 2.695599 0.000000 25 H 2.690484 4.355786 4.355530 2.691640 0.000000 26 Fe 2.832765 2.833362 2.834188 2.841184 2.835262 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.039815 -1.021899 -1.048197 2 6 0 2.436811 -0.425543 0.208584 3 6 0 1.382220 0.598010 0.049457 4 6 0 0.813335 1.101268 -1.168994 5 6 0 -0.183380 2.050773 -0.828594 6 6 0 -0.244428 2.140019 0.592870 7 6 0 0.711864 1.247551 1.135555 8 1 0 0.912404 1.062704 2.178060 9 1 0 -0.922646 2.761230 1.156748 10 1 0 -0.804000 2.593503 -1.524431 11 1 0 1.086215 0.806509 -2.169678 12 8 0 2.824176 -0.763400 1.312529 13 1 0 3.735784 -1.811418 -0.771836 14 1 0 2.265095 -1.424292 -1.705114 15 1 0 3.574523 -0.250046 -1.609358 16 6 0 -2.492167 -0.426230 -0.764369 17 6 0 -1.494599 -1.386557 -1.095111 18 6 0 -0.936315 -1.874790 0.119954 19 6 0 -1.586588 -1.217509 1.200703 20 6 0 -2.548943 -0.321963 0.653978 21 1 0 -3.192361 0.337155 1.215362 22 1 0 -1.368807 -1.356050 2.247802 23 1 0 -0.139132 -2.596196 0.209777 24 1 0 -1.203339 -1.680424 -2.091327 25 1 0 -3.085853 0.138817 -1.465687 26 26 0 -0.647579 0.182574 -0.019445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1228701 0.6221059 0.5381171 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.8869589093 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.72D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000888 -0.000378 0.000049 Ang= -0.11 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) = -1803.60955181 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005471 0.000015273 -0.000005436 2 6 -0.000002251 0.000024377 0.000002792 3 6 -0.000017157 -0.000056157 0.000078481 4 6 -0.000013876 0.000070067 -0.000020529 5 6 -0.000014115 -0.000009804 0.000007107 6 6 -0.000013925 -0.000000636 -0.000019716 7 6 -0.000041064 0.000017800 0.000003464 8 1 -0.000005659 0.000005048 0.000001425 9 1 -0.000009077 -0.000000869 0.000002202 10 1 -0.000003970 -0.000000463 -0.000006795 11 1 0.000031888 -0.000061460 0.000014765 12 8 -0.000013139 0.000008553 0.000006055 13 1 -0.000002136 0.000003251 -0.000001975 14 1 0.000000128 -0.000003515 -0.000000904 15 1 -0.000005293 -0.000001761 0.000000336 16 6 0.000005375 0.000012607 0.000067132 17 6 0.000043322 0.000000129 0.000016216 18 6 -0.000028224 -0.000006827 0.000009025 19 6 -0.000044520 -0.000003021 0.000073438 20 6 0.000017910 -0.000038328 -0.000087668 21 1 0.000008230 0.000005280 -0.000006530 22 1 0.000003544 -0.000004279 0.000002849 23 1 0.000000672 0.000005111 0.000003223 24 1 0.000012083 -0.000003411 0.000002360 25 1 0.000007006 -0.000012955 0.000005425 26 26 0.000078778 0.000035993 -0.000146742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146742 RMS 0.000031788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048671 RMS 0.000011017 Search for a local minimum. Step number 42 out of a maximum of 156 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 25 34 35 36 37 38 39 40 41 42 DE= -1.57D-06 DEPred=-1.14D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.2889D-01 7.8141D-02 Trust test= 1.38D+00 RLast= 2.60D-02 DXMaxT set to 3.14D-01 ITU= 1 -1 1 1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 ITU= 1 0 Eigenvalues --- 0.00127 0.00229 0.00293 0.00489 0.01123 Eigenvalues --- 0.01758 0.01790 0.01831 0.02126 0.02457 Eigenvalues --- 0.02994 0.03057 0.03213 0.03394 0.03535 Eigenvalues --- 0.03631 0.03679 0.03815 0.03978 0.04204 Eigenvalues --- 0.04268 0.04840 0.05000 0.05260 0.05578 Eigenvalues --- 0.06107 0.06899 0.07026 0.07358 0.09407 Eigenvalues --- 0.11059 0.11630 0.12201 0.14482 0.15755 Eigenvalues --- 0.15914 0.15941 0.15986 0.16053 0.16420 Eigenvalues --- 0.16860 0.18389 0.19791 0.21861 0.23972 Eigenvalues --- 0.25069 0.25471 0.28570 0.29582 0.31021 Eigenvalues --- 0.32313 0.33691 0.34144 0.34808 0.34827 Eigenvalues --- 0.34868 0.35997 0.36104 0.36149 0.36151 Eigenvalues --- 0.36154 0.36156 0.36169 0.36177 0.36187 Eigenvalues --- 0.36252 0.36682 0.38379 0.38960 0.45418 Eigenvalues --- 0.48653 0.83172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.97355004D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81497 -0.58908 -0.36067 0.02727 0.02782 RFO-DIIS coefs: 0.21907 -0.14537 -0.00149 0.00748 0.00000 Iteration 1 RMS(Cart)= 0.00212707 RMS(Int)= 0.00007880 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00007878 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86513 0.00001 -0.00005 0.00007 0.00002 2.86516 R2 2.05632 0.00000 -0.00001 0.00001 0.00000 2.05632 R3 2.06461 -0.00000 -0.00004 0.00001 -0.00003 2.06458 R4 2.06713 0.00000 0.00001 0.00000 0.00002 2.06715 R5 2.79344 -0.00000 -0.00011 0.00009 -0.00002 2.79342 R6 2.30120 0.00001 -0.00012 0.00013 0.00002 2.30121 R7 2.71327 0.00004 0.00013 -0.00002 0.00008 2.71335 R8 2.70626 -0.00001 -0.00008 0.00004 -0.00006 2.70620 R9 3.91744 -0.00000 -0.00012 0.00011 0.00003 3.91747 R10 2.67973 -0.00001 0.00001 0.00000 0.00005 2.67978 R11 2.03768 0.00001 0.00004 -0.00003 0.00001 2.03769 R12 3.91850 -0.00000 -0.00043 0.00003 -0.00040 3.91810 R13 2.69394 0.00000 -0.00003 0.00002 -0.00001 2.69393 R14 2.03873 -0.00000 -0.00001 0.00002 0.00000 2.03873 R15 2.67615 -0.00001 -0.00002 0.00003 -0.00002 2.67613 R16 2.03866 -0.00000 0.00003 -0.00002 0.00000 2.03867 R17 2.03635 0.00000 0.00000 -0.00000 -0.00000 2.03635 R18 2.69029 -0.00000 0.00004 -0.00005 -0.00001 2.69028 R19 2.68966 -0.00005 0.00003 -0.00017 -0.00025 2.68941 R20 2.03844 0.00000 -0.00000 0.00000 -0.00000 2.03844 R21 3.93138 0.00001 -0.00001 0.00004 0.00011 3.93149 R22 2.69008 0.00004 0.00012 0.00002 0.00026 2.69034 R23 2.03849 -0.00000 0.00000 -0.00000 0.00000 2.03849 R24 3.93529 -0.00001 -0.00021 0.00004 -0.00020 3.93510 R25 2.68773 0.00000 -0.00000 -0.00001 0.00015 2.68787 R26 2.03880 0.00000 0.00001 -0.00000 0.00000 2.03880 R27 3.93478 -0.00001 -0.00026 0.00009 -0.00031 3.93447 R28 2.69048 -0.00000 0.00005 -0.00006 0.00010 2.69058 R29 2.03796 0.00000 -0.00001 0.00001 0.00000 2.03796 R30 3.93260 0.00001 -0.00017 0.00018 -0.00008 3.93252 R31 2.03843 -0.00000 -0.00001 0.00000 -0.00000 2.03843 R32 3.92920 -0.00002 0.00008 -0.00010 -0.00004 3.92916 A1 1.90629 0.00000 -0.00008 0.00007 -0.00001 1.90628 A2 1.94041 0.00000 0.00012 -0.00002 0.00011 1.94052 A3 1.91996 -0.00000 -0.00009 -0.00001 -0.00011 1.91985 A4 1.91665 0.00000 0.00008 -0.00002 0.00006 1.91671 A5 1.90668 -0.00000 -0.00005 -0.00002 -0.00007 1.90662 A6 1.87344 -0.00000 0.00002 -0.00000 0.00001 1.87346 A7 2.05653 -0.00001 -0.00000 -0.00004 -0.00004 2.05649 A8 2.11276 0.00001 0.00001 0.00000 0.00001 2.11277 A9 2.11371 0.00000 -0.00001 0.00004 0.00002 2.11374 A10 2.23536 0.00000 -0.00008 -0.00003 -0.00020 2.23516 A11 2.17288 -0.00001 0.00004 -0.00000 0.00002 2.17290 A12 2.16924 0.00001 -0.00038 0.00005 -0.00033 2.16891 A13 1.87460 0.00001 0.00003 0.00003 0.00016 1.87476 A14 1.22150 -0.00001 0.00001 -0.00003 0.00003 1.22153 A15 1.88544 -0.00002 -0.00003 -0.00005 -0.00019 1.88524 A16 2.20367 0.00002 0.00030 -0.00005 0.00037 2.20403 A17 2.19405 0.00000 -0.00026 0.00010 -0.00017 2.19389 A18 1.23277 -0.00002 0.00007 -0.00002 0.00000 1.23278 A19 2.17933 0.00003 0.00080 0.00014 0.00094 2.18027 A20 1.88743 0.00000 -0.00005 0.00007 0.00009 1.88752 A21 2.19735 -0.00001 -0.00002 -0.00004 -0.00009 2.19726 A22 2.19814 0.00001 0.00006 -0.00004 -0.00000 2.19813 A23 1.88992 0.00001 0.00009 -0.00006 0.00002 1.88994 A24 2.19463 -0.00000 -0.00002 0.00004 0.00002 2.19465 A25 2.19829 -0.00001 -0.00008 0.00002 -0.00005 2.19824 A26 1.88736 -0.00001 -0.00005 0.00000 -0.00008 1.88728 A27 2.17583 0.00001 0.00004 0.00001 0.00007 2.17590 A28 2.21994 0.00000 0.00000 -0.00001 0.00001 2.21995 A29 1.88481 -0.00001 -0.00002 -0.00004 -0.00008 1.88473 A30 2.19933 0.00000 0.00009 -0.00000 0.00008 2.19941 A31 2.19883 0.00001 -0.00007 0.00004 0.00000 2.19883 A32 2.17426 0.00000 0.00000 -0.00001 0.00005 2.17431 A33 1.88374 -0.00000 -0.00001 0.00002 0.00000 1.88375 A34 2.19878 0.00000 0.00006 -0.00007 -0.00001 2.19877 A35 2.20056 -0.00000 -0.00005 0.00005 0.00000 2.20056 A36 2.18032 -0.00000 0.00008 -0.00002 0.00008 2.18039 A37 1.88682 -0.00001 0.00002 -0.00002 0.00002 1.88683 A38 2.20208 0.00002 0.00004 0.00002 0.00008 2.20216 A39 2.19391 -0.00001 -0.00006 0.00000 -0.00010 2.19381 A40 2.16977 -0.00000 -0.00010 0.00004 -0.00008 2.16969 A41 1.88381 -0.00002 -0.00003 -0.00007 -0.00025 1.88356 A42 2.19702 0.00001 0.00007 0.00001 0.00010 2.19712 A43 2.20204 0.00001 -0.00005 0.00005 0.00015 2.20219 A44 2.17072 0.00000 -0.00011 0.00004 -0.00005 2.17067 A45 1.88559 0.00003 0.00004 0.00011 0.00030 1.88590 A46 2.19836 -0.00002 -0.00016 0.00004 -0.00008 2.19828 A47 2.19898 -0.00001 0.00012 -0.00015 -0.00022 2.19876 A48 2.17213 -0.00000 0.00026 -0.00008 0.00019 2.17232 A49 2.17296 0.00002 -0.00139 0.00005 -0.00126 2.17170 A50 1.90876 0.00000 -0.00043 0.00001 -0.00027 1.90849 A51 2.16175 -0.00001 0.00082 -0.00001 0.00089 2.16264 A52 2.77415 -0.00001 0.00155 -0.00001 0.00163 2.77577 A53 2.16015 0.00001 -0.00127 0.00007 -0.00111 2.15904 A54 1.91138 0.00001 -0.00033 0.00006 -0.00015 1.91124 A55 2.18044 0.00000 0.00085 0.00002 0.00091 2.18135 A56 2.79642 0.00000 0.00150 -0.00002 0.00145 2.79787 A57 2.76883 -0.00000 -0.00161 0.00004 -0.00153 2.76730 A58 1.17220 0.00001 0.00008 -0.00002 0.00010 1.17230 A59 1.17340 0.00000 0.00007 -0.00004 0.00010 1.17351 A60 1.17275 0.00001 0.00010 -0.00004 0.00016 1.17291 A61 1.17289 -0.00001 0.00003 -0.00006 -0.00006 1.17283 A62 1.17207 -0.00000 0.00003 -0.00005 -0.00000 1.17206 A63 3.33515 -0.00001 0.00089 -0.00004 0.00100 3.33615 A64 3.47679 -0.00003 0.00166 -0.00003 0.00159 3.47839 D1 -3.06093 -0.00000 0.00041 0.00009 0.00049 -3.06044 D2 0.10094 -0.00000 0.00049 0.00008 0.00057 0.10151 D3 -0.94316 0.00000 0.00054 0.00010 0.00063 -0.94253 D4 2.21871 0.00000 0.00061 0.00009 0.00070 2.21941 D5 1.12967 0.00000 0.00057 0.00007 0.00064 1.13032 D6 -1.99164 0.00000 0.00065 0.00007 0.00072 -1.99093 D7 0.02510 0.00000 0.00047 -0.00007 0.00043 0.02553 D8 3.13499 -0.00001 -0.00033 -0.00007 -0.00039 3.13460 D9 1.59823 0.00000 -0.00011 -0.00007 -0.00022 1.59801 D10 -3.13678 0.00000 0.00039 -0.00006 0.00036 -3.13642 D11 -0.02689 -0.00001 -0.00041 -0.00006 -0.00046 -0.02735 D12 -1.56366 0.00000 -0.00019 -0.00006 -0.00029 -1.56395 D13 3.12088 -0.00001 -0.00046 0.00008 -0.00035 3.12053 D14 -0.01238 -0.00002 -0.00162 -0.00014 -0.00178 -0.01416 D15 0.00667 0.00000 0.00023 0.00008 0.00036 0.00703 D16 -3.12659 -0.00002 -0.00094 -0.00014 -0.00107 -3.12766 D17 -3.12237 0.00001 0.00051 -0.00008 0.00042 -3.12195 D18 0.00868 0.00000 0.00038 0.00006 0.00044 0.00912 D19 -0.00693 -0.00000 -0.00014 -0.00008 -0.00026 -0.00719 D20 3.12412 -0.00001 -0.00027 0.00006 -0.00024 3.12388 D21 -1.05412 0.00001 0.00005 -0.00003 0.00003 -1.05409 D22 2.07693 0.00001 -0.00008 0.00011 0.00006 2.07698 D23 -0.75674 -0.00000 0.00162 0.00007 0.00179 -0.75495 D24 -0.02511 0.00001 0.00199 0.00006 0.00207 -0.02304 D25 0.70861 0.00001 0.00178 0.00004 0.00180 0.71041 D26 1.31097 -0.00000 0.00116 -0.00003 0.00094 1.31191 D27 -2.82956 0.00001 0.00155 0.00010 0.00174 -2.82781 D28 -2.09793 0.00002 0.00192 0.00009 0.00202 -2.09591 D29 -1.36420 0.00003 0.00172 0.00006 0.00175 -1.36246 D30 -0.76184 0.00002 0.00110 -0.00000 0.00088 -0.76096 D31 -0.00390 -0.00000 -0.00022 -0.00005 -0.00032 -0.00421 D32 -3.12192 0.00000 -0.00001 -0.00010 -0.00015 -3.12207 D33 3.12942 0.00002 0.00093 0.00017 0.00110 3.13052 D34 0.01140 0.00002 0.00114 0.00012 0.00127 0.01267 D35 1.04242 -0.00001 -0.00009 0.00001 -0.00006 1.04237 D36 -2.07560 -0.00001 0.00012 -0.00004 0.00011 -2.07548 D37 1.36927 -0.00002 0.00173 0.00006 0.00198 1.37125 D38 2.10586 -0.00001 0.00197 0.00006 0.00213 2.10799 D39 2.83736 0.00000 0.00187 0.00009 0.00196 2.83931 D40 -2.83836 0.00002 0.00189 0.00011 0.00176 -2.83660 D41 0.75947 0.00000 0.00258 0.00009 0.00234 0.76180 D42 -0.73572 -0.00001 0.00200 -0.00005 0.00218 -0.73354 D43 0.00088 -0.00000 0.00225 -0.00005 0.00233 0.00320 D44 0.73238 0.00001 0.00214 -0.00003 0.00215 0.73453 D45 1.33985 0.00003 0.00217 -0.00000 0.00196 1.34180 D46 -1.34552 0.00001 0.00285 -0.00002 0.00253 -1.34299 D47 -0.00041 0.00000 0.00013 0.00000 0.00015 -0.00026 D48 -3.11482 0.00000 0.00016 0.00001 0.00018 -3.11464 D49 3.11759 -0.00000 -0.00008 0.00005 -0.00002 3.11758 D50 0.00319 0.00000 -0.00005 0.00006 0.00001 0.00320 D51 0.00458 0.00000 0.00001 0.00005 0.00007 0.00465 D52 -3.12613 0.00000 0.00014 -0.00009 0.00005 -3.12608 D53 3.11891 -0.00000 -0.00002 0.00004 0.00004 3.11895 D54 -0.01180 0.00000 0.00012 -0.00010 0.00002 -0.01178 D55 0.00023 -0.00000 -0.00003 0.00002 -0.00003 0.00020 D56 -3.12631 -0.00000 -0.00013 0.00002 -0.00013 -3.12644 D57 3.12076 -0.00000 -0.00008 0.00001 -0.00008 3.12069 D58 -0.00578 -0.00000 -0.00018 0.00001 -0.00017 -0.00595 D59 0.00010 0.00000 0.00010 -0.00008 0.00008 0.00018 D60 3.11887 0.00000 0.00024 -0.00004 0.00020 3.11908 D61 -3.12044 0.00000 0.00014 -0.00007 0.00012 -3.12032 D62 -0.00167 0.00000 0.00028 -0.00003 0.00025 -0.00142 D63 -0.70752 0.00000 0.00120 0.00000 0.00119 -0.70634 D64 -2.76283 -0.00001 -0.00011 -0.00000 -0.00010 -2.76293 D65 2.76106 -0.00001 -0.00013 0.00001 -0.00015 2.76091 D66 -0.00047 0.00000 -0.00004 0.00004 -0.00003 -0.00050 D67 -3.11367 0.00000 0.00010 -0.00005 0.00005 -3.11362 D68 3.12605 0.00000 0.00005 0.00005 0.00006 3.12611 D69 0.01285 0.00000 0.00019 -0.00005 0.00014 0.01300 D70 -0.73037 -0.00001 0.00147 -0.00012 0.00138 -0.72899 D71 0.01463 0.00000 0.00178 -0.00012 0.00163 0.01626 D72 -2.76166 0.00000 0.00011 -0.00008 0.00004 -2.76162 D73 2.76085 -0.00000 0.00010 -0.00008 0.00001 2.76086 D74 0.00053 -0.00000 0.00011 -0.00009 0.00008 0.00061 D75 -3.11543 0.00000 0.00020 -0.00006 0.00015 -3.11528 D76 3.11390 -0.00000 -0.00003 0.00000 0.00001 3.11391 D77 -0.00206 0.00000 0.00006 0.00003 0.00008 -0.00198 D78 -0.00367 -0.00001 0.00183 -0.00004 0.00181 -0.00186 D79 0.73791 -0.00000 0.00157 -0.00006 0.00148 0.73939 D80 2.76598 0.00001 0.00005 0.00001 0.00006 2.76604 D81 -2.75641 -0.00000 0.00004 -0.00003 -0.00004 -2.75645 D82 -0.00039 0.00000 -0.00013 0.00011 -0.00010 -0.00049 D83 -3.11915 -0.00000 -0.00026 0.00006 -0.00022 -3.11938 D84 3.11547 -0.00000 -0.00021 0.00008 -0.00017 3.11530 D85 -0.00329 -0.00001 -0.00035 0.00003 -0.00030 -0.00358 D86 0.71216 -0.00001 0.00175 -0.00000 0.00166 0.71382 D87 1.28634 -0.00002 0.00092 -0.00005 0.00112 1.28746 D88 -2.76463 0.00002 0.00009 0.00003 0.00007 -2.76456 D89 2.75851 0.00002 0.00009 0.00003 0.00011 2.75862 D90 1.28440 -0.00000 0.00172 -0.00004 0.00174 1.28614 D91 -1.27045 -0.00000 0.00017 -0.00013 0.00040 -1.27005 D92 -2.76124 0.00001 0.00020 -0.00011 0.00001 -2.76122 D93 2.76212 -0.00000 0.00013 -0.00012 -0.00013 2.76199 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.009547 0.001800 NO RMS Displacement 0.002127 0.001200 NO Predicted change in Energy=-1.868561D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226401 -0.326908 -0.243059 2 6 0 0.026646 -0.080427 1.239552 3 6 0 1.230667 0.011210 2.092224 4 6 0 2.607065 -0.076197 1.692811 5 6 0 3.410851 0.095656 2.848381 6 6 0 2.546821 0.295209 3.964567 7 6 0 1.208359 0.247960 3.504401 8 1 0 0.313130 0.375364 4.090519 9 1 0 2.861301 0.478182 4.980178 10 1 0 4.489394 0.098778 2.873909 11 1 0 2.971752 -0.237094 0.690891 12 8 0 -1.090096 0.017140 1.715243 13 1 0 -0.737736 -0.286876 -0.745977 14 1 0 0.902408 0.412616 -0.678652 15 1 0 0.674980 -1.311936 -0.401453 16 6 0 3.454973 3.436217 2.291438 17 6 0 2.635402 3.272064 1.139007 18 6 0 1.275740 3.357661 1.552313 19 6 0 1.253752 3.573714 2.957998 20 6 0 2.601373 3.622674 3.414840 21 1 0 2.919604 3.754916 4.437000 22 1 0 0.370387 3.658881 3.570741 23 1 0 0.409451 3.249436 0.918412 24 1 0 2.983891 3.098364 0.133015 25 1 0 4.532963 3.403659 2.313013 26 26 0 2.218659 1.780139 2.530669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516176 0.000000 3 C 2.564453 1.478213 0.000000 4 C 3.078637 2.619928 1.435843 0.000000 5 C 4.458282 3.751290 2.309136 1.418079 0.000000 6 C 4.845151 3.730696 2.306206 2.302705 1.425568 7 C 3.916397 2.575621 1.432058 2.311561 2.303157 8 H 4.390968 2.901350 2.228826 3.348888 3.349183 9 H 5.905343 4.726479 3.349226 3.343465 2.234479 10 H 5.298094 4.755981 3.352313 2.229074 1.078849 11 H 2.901255 2.999870 2.248726 1.078299 2.226723 12 O 2.384634 1.217750 2.351189 3.698407 4.642057 13 H 1.088160 2.137575 3.466822 4.144849 5.502410 14 H 1.092530 2.165538 2.818977 2.961187 4.339667 15 H 1.093889 2.151708 2.877139 3.105792 4.475235 16 C 5.568524 5.022617 4.088753 3.662562 3.386958 17 C 4.545986 4.249107 3.676285 3.393870 3.689560 18 C 4.230901 3.671309 3.390025 3.685587 4.108427 19 C 5.149472 4.220378 3.666269 4.093166 4.094140 20 C 5.883869 5.007400 4.082992 4.080082 3.662785 21 H 6.768868 5.770852 4.729251 4.722889 4.019356 22 H 5.518361 4.419844 4.028846 4.741325 4.739494 23 H 3.764672 3.367144 3.540951 4.060670 4.762302 24 H 4.413351 4.480450 4.054974 3.557077 4.070843 25 H 6.244766 5.796384 4.739475 4.025312 3.533927 26 Fe 4.012768 3.151763 2.073035 2.073367 2.088001 6 7 8 9 10 6 C 0.000000 7 C 1.416145 0.000000 8 H 2.238675 1.077591 0.000000 9 H 1.078816 2.227811 2.700971 0.000000 10 H 2.236450 3.344393 4.358649 2.689053 0.000000 11 H 3.343781 3.355693 4.358996 4.349921 2.679854 12 O 4.285317 2.921859 2.781960 5.146446 5.699112 13 H 5.772033 4.705215 4.993453 6.806412 6.369866 14 H 4.927206 4.197457 4.805583 5.988649 5.058226 15 H 5.014862 4.239512 4.812040 6.078362 5.221864 16 C 3.672878 4.084548 4.740960 4.041255 3.542287 17 C 4.105277 4.095942 4.742915 4.755145 4.064101 18 C 4.100394 3.672251 4.032767 4.749280 4.763875 19 C 3.665216 3.370646 3.520912 4.031842 4.748856 20 C 3.373011 3.652013 4.029593 3.522169 4.034238 21 H 3.511656 4.012086 4.281954 3.321961 4.274908 22 H 4.025699 3.512973 3.324896 4.278786 5.488727 23 H 4.751302 4.041590 4.281569 5.494485 5.513307 24 H 4.767547 4.758525 5.496320 5.511386 4.333192 25 H 4.041640 4.736120 5.489726 4.297283 3.352423 26 Fe 2.090161 2.077602 2.835060 2.847486 2.846230 11 12 13 14 15 11 H 0.000000 12 O 4.196730 0.000000 13 H 3.978363 2.504833 0.000000 14 H 2.565142 3.139619 1.784347 0.000000 15 H 2.761098 3.059794 1.779105 1.761432 0.000000 16 C 4.035898 5.716620 6.377000 4.947645 6.125764 17 C 3.553608 4.980553 5.253311 3.805732 5.218173 18 C 4.067035 4.096683 4.755931 3.713472 5.097378 19 C 4.755371 4.437035 5.708731 4.831273 5.957387 20 C 4.738660 5.432812 6.614124 5.472443 6.528818 21 H 5.474687 6.120181 7.521666 6.435055 7.356762 22 H 5.499024 4.340295 5.952393 5.373883 6.370253 23 H 4.332787 3.651208 4.073295 3.292593 4.755909 24 H 3.381812 5.347407 5.107150 3.493510 5.006743 25 H 4.280624 6.591254 7.124447 5.574704 6.670023 26 Fe 2.832166 3.836789 4.873319 3.728589 4.532242 16 17 18 19 20 16 C 0.000000 17 C 1.423636 0.000000 18 C 2.302506 1.423667 0.000000 19 C 2.304036 2.304056 1.422361 0.000000 20 C 1.423177 2.302933 2.301421 1.423792 0.000000 21 H 2.234194 3.345246 3.343877 2.235027 1.078689 22 H 3.346770 3.345631 2.232588 1.078444 2.236719 23 H 3.345937 2.236969 1.078889 2.231123 3.343050 24 H 2.234917 1.078721 2.235939 3.346620 3.345385 25 H 1.078697 2.235251 3.345188 3.346364 2.234510 26 Fe 2.080456 2.082363 2.082031 2.081001 2.079222 21 22 23 24 25 21 H 0.000000 22 H 2.694092 0.000000 23 H 4.351648 2.684031 0.000000 24 H 4.354249 4.354601 2.695815 0.000000 25 H 2.690284 4.355923 4.355692 2.691695 0.000000 26 Fe 2.832871 2.833290 2.833980 2.841134 2.835347 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.039238 -1.021970 -1.048298 2 6 0 2.436526 -0.425462 0.208565 3 6 0 1.382171 0.598329 0.049508 4 6 0 0.813104 1.101176 -1.169078 5 6 0 -0.183554 2.050752 -0.828603 6 6 0 -0.244609 2.140064 0.592854 7 6 0 0.711754 1.247732 1.135605 8 1 0 0.912276 1.062938 2.178123 9 1 0 -0.922893 2.761213 1.156723 10 1 0 -0.804241 2.593378 -1.524463 11 1 0 1.086452 0.807227 -2.169879 12 8 0 2.823990 -0.763345 1.312477 13 1 0 3.734674 -1.811993 -0.772032 14 1 0 2.264384 -1.423639 -1.705479 15 1 0 3.574592 -0.250304 -1.609119 16 6 0 -2.490414 -0.428381 -0.767104 17 6 0 -1.491687 -1.388926 -1.093660 18 6 0 -0.935718 -1.874353 0.123750 19 6 0 -1.588606 -1.215035 1.201779 20 6 0 -2.550220 -0.321237 0.650773 21 1 0 -3.195282 0.338631 1.209376 22 1 0 -1.372965 -1.351081 2.249650 23 1 0 -0.138362 -2.595149 0.216901 24 1 0 -1.198215 -1.684830 -2.088624 25 1 0 -3.082858 0.134970 -1.470832 26 26 0 -0.647592 0.182664 -0.019489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1228161 0.6222195 0.5382021 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.9250970464 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.72D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000297 0.000156 -0.000046 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) = -1803.60955172 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004683 0.000002989 0.000000436 2 6 -0.000013554 0.000014040 0.000005350 3 6 -0.000027545 -0.000019594 0.000001094 4 6 -0.000010457 -0.000015502 0.000076266 5 6 0.000015347 -0.000008030 0.000001917 6 6 0.000007051 -0.000003630 -0.000001335 7 6 -0.000010452 0.000006458 -0.000004655 8 1 -0.000007214 0.000006777 -0.000004011 9 1 -0.000003950 -0.000002155 0.000001132 10 1 -0.000001870 -0.000004680 -0.000000842 11 1 0.000003176 -0.000019859 0.000008222 12 8 -0.000006677 0.000008209 0.000000190 13 1 -0.000001594 0.000005659 -0.000003213 14 1 0.000000136 0.000001036 -0.000000170 15 1 -0.000005067 0.000001763 -0.000000721 16 6 -0.000009345 0.000008621 0.000009551 17 6 -0.000035817 0.000010881 0.000023095 18 6 0.000014474 0.000008640 0.000029221 19 6 0.000049864 -0.000008473 -0.000042541 20 6 -0.000044284 -0.000018531 0.000061958 21 1 0.000016394 -0.000004955 0.000001670 22 1 0.000011339 0.000003836 0.000001091 23 1 0.000009126 0.000000471 -0.000007126 24 1 0.000006725 -0.000006047 0.000001665 25 1 0.000005180 -0.000010069 0.000002394 26 26 0.000043696 0.000042144 -0.000160640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160640 RMS 0.000026124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031213 RMS 0.000007673 Search for a local minimum. Step number 43 out of a maximum of 156 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 25 34 35 36 37 38 39 40 41 42 43 DE= 8.62D-08 DEPred=-1.87D-07 R=-4.61D-01 Trust test=-4.61D-01 RLast= 1.08D-02 DXMaxT set to 1.57D-01 ITU= -1 1 -1 1 1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 ITU= 0 1 0 Eigenvalues --- 0.00127 0.00214 0.00293 0.00454 0.01047 Eigenvalues --- 0.01240 0.01762 0.01797 0.01936 0.02231 Eigenvalues --- 0.02995 0.03050 0.03212 0.03393 0.03496 Eigenvalues --- 0.03630 0.03695 0.03764 0.03908 0.04196 Eigenvalues --- 0.04273 0.04843 0.04996 0.05240 0.05573 Eigenvalues --- 0.06119 0.06931 0.07022 0.07360 0.09409 Eigenvalues --- 0.11105 0.11564 0.12258 0.14473 0.15761 Eigenvalues --- 0.15883 0.15947 0.15987 0.16054 0.16367 Eigenvalues --- 0.16830 0.18407 0.19845 0.20216 0.23770 Eigenvalues --- 0.25032 0.25126 0.28558 0.28831 0.29972 Eigenvalues --- 0.31066 0.32401 0.33840 0.34807 0.34828 Eigenvalues --- 0.34867 0.36005 0.36111 0.36146 0.36151 Eigenvalues --- 0.36154 0.36157 0.36170 0.36178 0.36201 Eigenvalues --- 0.36252 0.36533 0.37214 0.38695 0.43244 Eigenvalues --- 0.48339 0.83259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.54179825D-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: 1.93677 0.01424 -0.85403 -0.05565 -0.04132 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00228953 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86516 0.00000 0.00002 0.00000 0.00002 2.86517 R2 2.05632 0.00000 0.00000 -0.00000 0.00000 2.05633 R3 2.06458 0.00000 -0.00004 0.00001 -0.00003 2.06455 R4 2.06715 0.00000 0.00003 -0.00001 0.00002 2.06717 R5 2.79342 0.00001 0.00001 -0.00001 -0.00000 2.79341 R6 2.30121 0.00000 -0.00003 0.00005 0.00002 2.30124 R7 2.71335 0.00002 -0.00003 0.00003 -0.00000 2.71335 R8 2.70620 -0.00000 -0.00000 -0.00002 -0.00002 2.70618 R9 3.91747 0.00000 0.00026 0.00009 0.00035 3.91782 R10 2.67978 0.00000 -0.00006 -0.00000 -0.00006 2.67972 R11 2.03769 -0.00000 0.00001 -0.00000 0.00001 2.03770 R12 3.91810 0.00001 0.00011 0.00018 0.00030 3.91839 R13 2.69393 -0.00000 -0.00008 0.00005 -0.00003 2.69391 R14 2.03873 0.00000 0.00000 -0.00001 -0.00000 2.03873 R15 2.67613 0.00001 0.00007 -0.00002 0.00005 2.67617 R16 2.03867 0.00000 0.00000 -0.00000 0.00000 2.03867 R17 2.03635 0.00000 0.00000 0.00000 0.00000 2.03635 R18 2.69028 -0.00000 0.00002 0.00001 0.00003 2.69031 R19 2.68941 -0.00001 0.00019 -0.00006 0.00013 2.68954 R20 2.03844 0.00000 0.00001 -0.00000 0.00000 2.03844 R21 3.93149 -0.00000 -0.00042 0.00007 -0.00034 3.93115 R22 2.69034 -0.00003 -0.00010 0.00000 -0.00009 2.69025 R23 2.03849 -0.00000 -0.00000 0.00000 -0.00000 2.03849 R24 3.93510 -0.00000 -0.00009 0.00004 -0.00005 3.93505 R25 2.68787 -0.00003 -0.00015 0.00005 -0.00009 2.68778 R26 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R27 3.93447 0.00000 -0.00009 0.00006 -0.00004 3.93443 R28 2.69058 -0.00003 -0.00008 -0.00000 -0.00007 2.69050 R29 2.03796 -0.00000 -0.00000 0.00000 0.00000 2.03797 R30 3.93252 -0.00001 -0.00034 0.00001 -0.00034 3.93218 R31 2.03843 0.00000 -0.00001 0.00001 0.00000 2.03843 R32 3.92916 0.00001 -0.00060 0.00004 -0.00056 3.92860 A1 1.90628 0.00000 -0.00002 0.00001 -0.00001 1.90628 A2 1.94052 -0.00000 0.00018 -0.00003 0.00015 1.94067 A3 1.91985 0.00000 -0.00016 0.00002 -0.00014 1.91971 A4 1.91671 -0.00000 0.00009 -0.00002 0.00007 1.91679 A5 1.90662 -0.00000 -0.00011 0.00001 -0.00010 1.90652 A6 1.87346 -0.00000 0.00001 0.00001 0.00002 1.87348 A7 2.05649 -0.00000 0.00001 0.00000 0.00001 2.05651 A8 2.11277 0.00000 -0.00002 0.00002 -0.00000 2.11277 A9 2.11374 0.00000 0.00001 -0.00002 -0.00001 2.11373 A10 2.23516 0.00001 0.00017 -0.00011 0.00005 2.23521 A11 2.17290 -0.00000 0.00001 0.00005 0.00006 2.17296 A12 2.16891 -0.00000 -0.00013 0.00003 -0.00010 2.16881 A13 1.87476 -0.00001 -0.00018 0.00006 -0.00011 1.87465 A14 1.22153 -0.00000 -0.00013 -0.00001 -0.00013 1.22140 A15 1.88524 0.00001 0.00025 -0.00010 0.00014 1.88538 A16 2.20403 0.00000 -0.00011 0.00008 -0.00002 2.20402 A17 2.19389 -0.00001 -0.00014 0.00002 -0.00012 2.19377 A18 1.23278 0.00001 0.00009 -0.00006 0.00003 1.23280 A19 2.18027 0.00000 0.00072 -0.00015 0.00057 2.18084 A20 1.88752 -0.00000 -0.00018 0.00009 -0.00008 1.88744 A21 2.19726 -0.00000 0.00006 -0.00004 0.00002 2.19728 A22 2.19813 0.00001 0.00011 -0.00004 0.00006 2.19820 A23 1.88994 0.00000 0.00008 -0.00006 0.00001 1.88996 A24 2.19465 -0.00000 -0.00004 0.00006 0.00002 2.19467 A25 2.19824 -0.00000 -0.00004 0.00000 -0.00004 2.19820 A26 1.88728 0.00000 0.00003 0.00002 0.00004 1.88732 A27 2.17590 -0.00001 -0.00002 0.00001 -0.00000 2.17590 A28 2.21995 0.00000 -0.00001 -0.00003 -0.00004 2.21991 A29 1.88473 -0.00000 0.00004 -0.00001 0.00003 1.88477 A30 2.19941 0.00001 0.00007 -0.00005 0.00003 2.19943 A31 2.19883 -0.00000 -0.00012 0.00005 -0.00006 2.19877 A32 2.17431 -0.00001 -0.00007 0.00005 -0.00002 2.17429 A33 1.88375 0.00000 0.00000 -0.00001 -0.00000 1.88374 A34 2.19877 0.00000 0.00001 -0.00000 0.00001 2.19878 A35 2.20056 -0.00000 -0.00002 0.00001 -0.00000 2.20055 A36 2.18039 -0.00001 0.00009 0.00005 0.00015 2.18054 A37 1.88683 -0.00001 -0.00005 0.00001 -0.00003 1.88680 A38 2.20216 -0.00000 0.00008 -0.00007 0.00000 2.20216 A39 2.19381 0.00001 -0.00003 0.00006 0.00003 2.19384 A40 2.16969 -0.00000 0.00016 0.00004 0.00020 2.16989 A41 1.88356 0.00002 0.00022 -0.00005 0.00016 1.88372 A42 2.19712 -0.00000 0.00012 -0.00008 0.00003 2.19715 A43 2.20219 -0.00002 -0.00035 0.00014 -0.00020 2.20198 A44 2.17067 -0.00001 -0.00037 0.00011 -0.00026 2.17041 A45 1.88590 -0.00001 -0.00022 0.00005 -0.00016 1.88574 A46 2.19828 0.00000 -0.00004 0.00005 0.00001 2.19830 A47 2.19876 0.00001 0.00026 -0.00010 0.00015 2.19891 A48 2.17232 -0.00000 0.00008 -0.00006 0.00003 2.17234 A49 2.17170 0.00001 0.00204 0.00005 0.00211 2.17381 A50 1.90849 0.00000 0.00059 -0.00004 0.00055 1.90904 A51 2.16264 -0.00000 -0.00117 -0.00014 -0.00130 2.16134 A52 2.77577 -0.00001 -0.00229 -0.00013 -0.00241 2.77336 A53 2.15904 0.00001 0.00166 0.00018 0.00184 2.16088 A54 1.91124 0.00002 0.00091 0.00013 0.00104 1.91228 A55 2.18135 0.00001 -0.00035 0.00002 -0.00032 2.18103 A56 2.79787 0.00001 -0.00128 -0.00008 -0.00136 2.79651 A57 2.76730 0.00000 0.00167 0.00014 0.00180 2.76911 A58 1.17230 -0.00001 0.00007 -0.00002 0.00005 1.17234 A59 1.17351 -0.00001 0.00005 -0.00000 0.00005 1.17356 A60 1.17291 -0.00001 -0.00001 0.00001 0.00000 1.17291 A61 1.17283 -0.00000 0.00019 -0.00003 0.00016 1.17299 A62 1.17206 -0.00001 0.00016 -0.00003 0.00014 1.17220 A63 3.33615 -0.00001 -0.00112 -0.00014 -0.00125 3.33490 A64 3.47839 -0.00001 -0.00267 -0.00008 -0.00275 3.47563 D1 -3.06044 0.00000 0.00120 -0.00009 0.00110 -3.05933 D2 0.10151 0.00000 0.00128 -0.00011 0.00117 0.10267 D3 -0.94253 0.00000 0.00141 -0.00013 0.00129 -0.94124 D4 2.21941 0.00000 0.00149 -0.00014 0.00135 2.22077 D5 1.13032 -0.00000 0.00144 -0.00012 0.00132 1.13164 D6 -1.99093 -0.00000 0.00152 -0.00014 0.00138 -1.98954 D7 0.02553 -0.00000 -0.00002 0.00011 0.00010 0.02563 D8 3.13460 -0.00000 -0.00030 0.00016 -0.00014 3.13446 D9 1.59801 0.00000 -0.00004 0.00012 0.00007 1.59808 D10 -3.13642 0.00000 -0.00010 0.00013 0.00003 -3.13639 D11 -0.02735 -0.00000 -0.00038 0.00017 -0.00020 -0.02756 D12 -1.56395 0.00000 -0.00012 0.00013 0.00001 -1.56394 D13 3.12053 -0.00000 -0.00018 0.00003 -0.00014 3.12039 D14 -0.01416 -0.00001 -0.00112 0.00026 -0.00086 -0.01502 D15 0.00703 0.00000 0.00006 -0.00001 0.00006 0.00709 D16 -3.12766 -0.00001 -0.00088 0.00022 -0.00066 -3.12832 D17 -3.12195 0.00000 0.00018 -0.00004 0.00013 -3.12182 D18 0.00912 0.00000 0.00008 0.00001 0.00010 0.00921 D19 -0.00719 -0.00000 -0.00005 -0.00001 -0.00006 -0.00726 D20 3.12388 -0.00000 -0.00014 0.00005 -0.00010 3.12378 D21 -1.05409 -0.00001 -0.00005 -0.00002 -0.00007 -1.05416 D22 2.07698 -0.00000 -0.00015 0.00004 -0.00011 2.07688 D23 -0.75495 0.00001 -0.00128 0.00025 -0.00103 -0.75597 D24 -0.02304 -0.00000 -0.00140 0.00020 -0.00120 -0.02424 D25 0.71041 -0.00001 -0.00077 0.00021 -0.00056 0.70985 D26 1.31191 -0.00001 0.00123 0.00004 0.00125 1.31316 D27 -2.82781 0.00001 -0.00122 0.00019 -0.00102 -2.82884 D28 -2.09591 0.00000 -0.00134 0.00014 -0.00120 -2.09711 D29 -1.36246 -0.00000 -0.00072 0.00016 -0.00056 -1.36302 D30 -0.76096 0.00000 0.00129 -0.00002 0.00125 -0.75971 D31 -0.00421 -0.00000 -0.00005 0.00002 -0.00003 -0.00425 D32 -3.12207 -0.00000 0.00009 -0.00011 -0.00002 -3.12209 D33 3.13052 0.00001 0.00089 -0.00021 0.00068 3.13120 D34 0.01267 0.00001 0.00103 -0.00033 0.00069 0.01337 D35 1.04237 -0.00000 -0.00006 0.00001 -0.00004 1.04232 D36 -2.07548 -0.00000 0.00008 -0.00011 -0.00003 -2.07551 D37 1.37125 -0.00001 -0.00264 0.00010 -0.00254 1.36871 D38 2.10799 0.00000 -0.00237 0.00012 -0.00224 2.10575 D39 2.83931 -0.00000 -0.00169 0.00019 -0.00150 2.83781 D40 -2.83660 0.00000 0.00054 0.00054 0.00107 -2.83553 D41 0.76180 -0.00003 -0.00482 -0.00008 -0.00493 0.75688 D42 -0.73354 0.00000 -0.00253 0.00011 -0.00241 -0.73595 D43 0.00320 0.00001 -0.00226 0.00014 -0.00211 0.00109 D44 0.73453 0.00001 -0.00159 0.00021 -0.00137 0.73315 D45 1.34180 0.00001 0.00065 0.00055 0.00119 1.34299 D46 -1.34299 -0.00002 -0.00471 -0.00007 -0.00480 -1.34778 D47 -0.00026 0.00000 0.00002 -0.00003 -0.00000 -0.00026 D48 -3.11464 0.00000 0.00018 -0.00007 0.00012 -3.11452 D49 3.11758 -0.00000 -0.00012 0.00010 -0.00002 3.11756 D50 0.00320 -0.00000 0.00004 0.00006 0.00010 0.00330 D51 0.00465 0.00000 0.00002 0.00002 0.00004 0.00469 D52 -3.12608 0.00000 0.00012 -0.00004 0.00008 -3.12600 D53 3.11895 0.00000 -0.00015 0.00006 -0.00008 3.11887 D54 -0.01178 0.00000 -0.00005 0.00000 -0.00004 -0.01182 D55 0.00020 0.00000 0.00006 0.00002 0.00008 0.00028 D56 -3.12644 0.00000 0.00011 -0.00008 0.00003 -3.12641 D57 3.12069 -0.00000 -0.00011 0.00009 -0.00003 3.12066 D58 -0.00595 -0.00000 -0.00006 -0.00002 -0.00007 -0.00602 D59 0.00018 -0.00000 -0.00019 0.00003 -0.00016 0.00002 D60 3.11908 -0.00000 0.00010 -0.00006 0.00004 3.11912 D61 -3.12032 -0.00000 -0.00002 -0.00004 -0.00006 -3.12037 D62 -0.00142 0.00000 0.00027 -0.00012 0.00015 -0.00128 D63 -0.70634 0.00001 -0.00066 0.00004 -0.00062 -0.70695 D64 -2.76293 -0.00000 -0.00007 0.00005 -0.00002 -2.76296 D65 2.76091 0.00000 -0.00005 0.00004 -0.00002 2.76089 D66 -0.00050 0.00000 0.00009 -0.00006 0.00003 -0.00047 D67 -3.11362 -0.00000 -0.00003 -0.00007 -0.00011 -3.11373 D68 3.12611 0.00000 0.00004 0.00004 0.00008 3.12619 D69 0.01300 -0.00000 -0.00008 0.00003 -0.00006 0.01294 D70 -0.72899 -0.00001 -0.00168 -0.00018 -0.00185 -0.73085 D71 0.01626 0.00000 -0.00161 -0.00013 -0.00174 0.01452 D72 -2.76162 -0.00000 0.00001 -0.00001 0.00000 -2.76162 D73 2.76086 0.00000 -0.00003 -0.00001 -0.00004 2.76082 D74 0.00061 -0.00000 -0.00021 0.00008 -0.00013 0.00048 D75 -3.11528 -0.00000 0.00043 -0.00013 0.00030 -3.11497 D76 3.11391 -0.00000 -0.00008 0.00009 0.00000 3.11391 D77 -0.00198 -0.00000 0.00055 -0.00012 0.00044 -0.00155 D78 -0.00186 -0.00001 -0.00245 -0.00023 -0.00269 -0.00455 D79 0.73939 -0.00000 -0.00204 -0.00029 -0.00232 0.73707 D80 2.76604 0.00000 0.00008 -0.00008 0.00000 2.76605 D81 -2.75645 0.00000 0.00021 -0.00010 0.00010 -2.75635 D82 -0.00049 0.00000 0.00025 -0.00007 0.00018 -0.00031 D83 -3.11938 0.00000 -0.00004 0.00002 -0.00002 -3.11940 D84 3.11530 0.00000 -0.00038 0.00013 -0.00025 3.11506 D85 -0.00358 0.00000 -0.00067 0.00022 -0.00045 -0.00403 D86 0.71382 -0.00000 -0.00242 -0.00021 -0.00264 0.71118 D87 1.28746 -0.00000 -0.00347 -0.00060 -0.00405 1.28340 D88 -2.76456 0.00001 0.00025 -0.00013 0.00011 -2.76445 D89 2.75862 0.00000 0.00020 -0.00012 0.00008 2.75870 D90 1.28614 -0.00001 -0.00352 0.00004 -0.00347 1.28266 D91 -1.27005 0.00003 0.00209 0.00012 0.00223 -1.26782 D92 -2.76122 -0.00001 0.00010 -0.00008 0.00002 -2.76121 D93 2.76199 -0.00000 0.00017 -0.00008 0.00008 2.76207 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010159 0.001800 NO RMS Displacement 0.002290 0.001200 NO Predicted change in Energy=-2.707587D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224374 -0.327475 -0.241980 2 6 0 0.025933 -0.080574 1.240746 3 6 0 1.230688 0.011115 2.092371 4 6 0 2.606757 -0.076475 1.691866 5 6 0 3.411636 0.095692 2.846588 6 6 0 2.548599 0.295690 3.963445 7 6 0 1.209704 0.248397 3.504468 8 1 0 0.315026 0.376144 4.091356 9 1 0 2.863953 0.479089 4.978710 10 1 0 4.490200 0.098742 2.871107 11 1 0 2.970595 -0.238327 0.689787 12 8 0 -1.090399 0.017213 1.717387 13 1 0 -0.740062 -0.286320 -0.744241 14 1 0 0.901107 0.410978 -0.678225 15 1 0 0.671443 -1.313194 -0.400422 16 6 0 3.455088 3.437035 2.294353 17 6 0 2.638220 3.273439 1.139907 18 6 0 1.277625 3.357982 1.550177 19 6 0 1.252376 3.572858 2.955938 20 6 0 2.598830 3.621998 3.416065 21 1 0 2.914686 3.753540 4.439053 22 1 0 0.367618 3.656807 3.566839 23 1 0 0.412835 3.249942 0.914203 24 1 0 2.989082 3.100817 0.134554 25 1 0 4.533042 3.404996 2.318389 26 26 0 2.219184 1.780296 2.529536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516184 0.000000 3 C 2.564470 1.478211 0.000000 4 C 3.078719 2.619959 1.435842 0.000000 5 C 4.458358 3.751371 2.309227 1.418045 0.000000 6 C 4.845199 3.730752 2.306250 2.302599 1.425553 7 C 3.916423 2.575650 1.432047 2.311455 2.303178 8 H 4.391024 2.901404 2.228816 3.348798 3.349193 9 H 5.905381 4.726517 3.349255 3.343373 2.234479 10 H 5.298136 4.756040 3.352392 2.229051 1.078848 11 H 2.901356 2.999913 2.248720 1.078303 2.226629 12 O 2.384651 1.217763 2.351191 3.698432 4.642152 13 H 1.088162 2.137581 3.466798 4.144858 5.502415 14 H 1.092515 2.165641 2.818637 2.960437 4.338947 15 H 1.093900 2.151620 2.877598 3.106861 4.476236 16 C 5.571537 5.024218 4.089704 3.664343 3.386949 17 C 4.550038 4.252485 3.678464 3.395229 3.689039 18 C 4.231283 3.672349 3.390825 3.685399 4.108188 19 C 5.147433 4.218248 3.665001 4.092659 4.094514 20 C 5.883678 5.006082 4.081967 4.080641 3.663303 21 H 6.767904 5.768405 4.727421 4.723438 4.020293 22 H 5.513812 4.415369 4.026167 4.739902 4.739868 23 H 3.764331 3.368778 3.542170 4.059940 4.761954 24 H 4.420246 4.486108 4.058480 3.559014 4.069945 25 H 6.249116 5.798668 4.740787 4.027871 3.533842 26 Fe 4.012888 3.151852 2.073220 2.073524 2.088145 6 7 8 9 10 6 C 0.000000 7 C 1.416170 0.000000 8 H 2.238679 1.077592 0.000000 9 H 1.078817 2.227813 2.700931 0.000000 10 H 2.236472 3.344428 4.358674 2.689114 0.000000 11 H 3.343665 3.355602 4.358933 4.349818 2.679734 12 O 4.285398 2.921913 2.782046 5.146500 5.699194 13 H 5.772030 4.705213 4.993502 6.806390 6.369824 14 H 4.926725 4.197211 4.805580 5.988181 5.057355 15 H 5.015532 4.239865 4.812169 6.079017 5.222966 16 C 3.670918 4.083325 4.739015 4.037903 3.542359 17 C 4.104557 4.096668 4.743691 4.753500 4.062707 18 C 4.100837 3.673334 4.034296 4.749663 4.763207 19 C 3.665391 3.369680 3.519485 4.032393 4.749757 20 C 3.371420 3.649476 4.025835 3.519947 4.035790 21 H 3.509551 4.008297 4.276205 3.319011 4.277645 22 H 4.026299 3.511447 3.322745 4.280533 5.489951 23 H 4.752575 4.043977 4.285158 5.495983 5.512209 24 H 4.766882 4.760126 5.498245 5.509534 4.330651 25 H 4.038813 4.734499 5.487168 4.292331 3.352410 26 Fe 2.090135 2.077560 2.834915 2.847336 2.846368 11 12 13 14 15 11 H 0.000000 12 O 4.196777 0.000000 13 H 3.978406 2.504891 0.000000 14 H 2.564339 3.140081 1.784382 0.000000 15 H 2.762245 3.059279 1.779052 1.761445 0.000000 16 C 4.039511 5.717476 6.379318 4.951369 6.129859 17 C 3.556063 4.983884 5.256871 3.810098 5.222838 18 C 4.066922 4.098321 4.755665 3.713808 5.098253 19 C 4.755297 4.434548 5.705645 4.829908 5.956185 20 C 4.740560 5.430506 6.612964 5.473219 6.529665 21 H 5.476780 6.116234 7.519587 6.435351 7.356932 22 H 5.497726 4.335082 5.946479 5.370343 6.366505 23 H 4.331342 3.654499 4.072439 3.291497 4.755768 24 H 3.385041 5.353144 5.113853 3.500783 5.014095 25 H 4.285719 6.592524 7.128193 5.579856 6.675717 26 Fe 2.832690 3.836847 4.872951 3.728550 4.533193 16 17 18 19 20 16 C 0.000000 17 C 1.423650 0.000000 18 C 2.302475 1.423618 0.000000 19 C 2.303928 2.303950 1.422313 0.000000 20 C 1.423245 2.303028 2.301483 1.423753 0.000000 21 H 2.234267 3.345339 3.343955 2.235073 1.078690 22 H 3.346639 3.345535 2.232563 1.078445 2.236572 23 H 3.345911 2.236925 1.078888 2.231095 3.343100 24 H 2.234935 1.078720 2.235891 3.346518 3.345481 25 H 1.078698 2.235280 3.345160 3.346254 2.234538 26 Fe 2.080277 2.082340 2.082011 2.080821 2.078926 21 22 23 24 25 21 H 0.000000 22 H 2.694007 0.000000 23 H 4.351717 2.684039 0.000000 24 H 4.354341 4.354513 2.695764 0.000000 25 H 2.690311 4.355777 4.355673 2.691741 0.000000 26 Fe 2.832608 2.832947 2.834089 2.841207 2.835167 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.039954 -1.021197 -1.048400 2 6 0 2.436753 -0.425477 0.208612 3 6 0 1.382367 0.598321 0.049813 4 6 0 0.813550 1.101816 -1.168622 5 6 0 -0.183402 2.050997 -0.828042 6 6 0 -0.244971 2.139437 0.593432 7 6 0 0.711374 1.246939 1.136009 8 1 0 0.911478 1.061540 2.178502 9 1 0 -0.923629 2.760035 1.157461 10 1 0 -0.803920 2.593886 -1.523844 11 1 0 1.087682 0.808980 -2.169539 12 8 0 2.823914 -0.763935 1.312469 13 1 0 3.734518 -1.812083 -0.772397 14 1 0 2.265393 -1.421421 -1.706782 15 1 0 3.576539 -0.249334 -1.607793 16 6 0 -2.492406 -0.426064 -0.764094 17 6 0 -1.495148 -1.386579 -1.095253 18 6 0 -0.936313 -1.874843 0.119650 19 6 0 -1.585976 -1.217354 1.200678 20 6 0 -2.548377 -0.321680 0.654215 21 1 0 -3.191561 0.337451 1.215850 22 1 0 -1.367551 -1.355457 2.247704 23 1 0 -0.139241 -2.596403 0.209231 24 1 0 -1.204506 -1.680658 -2.091587 25 1 0 -3.086337 0.139141 -1.465078 26 26 0 -0.647485 0.182304 -0.019980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1229593 0.6221290 0.5381625 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.9184984243 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.72D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000426 -0.000153 0.000030 Ang= -0.05 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) = -1803.60955226 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008848 -0.000007330 0.000006603 2 6 -0.000021892 0.000013426 0.000010884 3 6 0.000004653 0.000005014 0.000007619 4 6 0.000003214 -0.000040792 0.000006486 5 6 -0.000011089 0.000001027 0.000008500 6 6 -0.000012101 0.000000489 -0.000003486 7 6 -0.000014063 -0.000000370 0.000001991 8 1 -0.000006458 0.000005977 -0.000003346 9 1 -0.000004114 -0.000002948 0.000000359 10 1 -0.000002839 -0.000007058 0.000000715 11 1 -0.000000737 0.000003220 0.000002025 12 8 0.000009191 0.000007790 -0.000006716 13 1 -0.000001184 0.000007640 -0.000002861 14 1 0.000000787 0.000004737 0.000000108 15 1 -0.000003180 0.000004958 -0.000001559 16 6 0.000004605 0.000011602 0.000027057 17 6 0.000003990 0.000012999 0.000000092 18 6 0.000002800 0.000011148 0.000002999 19 6 -0.000006603 -0.000008144 0.000035124 20 6 0.000002833 0.000019829 -0.000029743 21 1 0.000008875 -0.000010011 -0.000000793 22 1 0.000001185 0.000009576 -0.000008870 23 1 0.000008033 0.000000305 -0.000004728 24 1 0.000008550 -0.000006906 0.000002436 25 1 0.000005915 -0.000009725 -0.000004021 26 26 0.000028476 -0.000026455 -0.000046877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046877 RMS 0.000012455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016034 RMS 0.000004033 Search for a local minimum. Step number 44 out of a maximum of 156 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 25 34 35 36 37 38 39 40 41 42 43 44 DE= -5.35D-07 DEPred=-2.71D-07 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.38D-02 DXMaxT set to 1.57D-01 ITU= 0 -1 1 -1 1 1 1 1 0 1 1 0 0 0 0 -1 0 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 ITU= 1 0 1 0 Eigenvalues --- 0.00128 0.00216 0.00291 0.00395 0.00929 Eigenvalues --- 0.01266 0.01761 0.01797 0.01939 0.02264 Eigenvalues --- 0.03002 0.03051 0.03210 0.03395 0.03496 Eigenvalues --- 0.03630 0.03729 0.03763 0.03913 0.04194 Eigenvalues --- 0.04267 0.04842 0.04993 0.05249 0.05580 Eigenvalues --- 0.06121 0.06993 0.07031 0.07373 0.09358 Eigenvalues --- 0.11089 0.11566 0.12324 0.14554 0.15753 Eigenvalues --- 0.15880 0.15944 0.15988 0.16056 0.16367 Eigenvalues --- 0.16808 0.18649 0.19806 0.20210 0.23790 Eigenvalues --- 0.25010 0.25134 0.28367 0.28591 0.29885 Eigenvalues --- 0.30896 0.32342 0.33864 0.34808 0.34833 Eigenvalues --- 0.34870 0.36013 0.36112 0.36144 0.36151 Eigenvalues --- 0.36153 0.36157 0.36170 0.36178 0.36209 Eigenvalues --- 0.36247 0.36446 0.37271 0.38678 0.43320 Eigenvalues --- 0.48297 0.82878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.12299914D-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: 1.17852 -0.13842 -0.04011 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030809 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86517 -0.00000 0.00000 -0.00001 -0.00001 2.86517 R2 2.05633 -0.00000 0.00000 0.00000 0.00000 2.05633 R3 2.06455 0.00000 -0.00001 0.00001 0.00000 2.06456 R4 2.06717 -0.00000 0.00000 -0.00000 0.00000 2.06717 R5 2.79341 -0.00000 -0.00000 0.00001 0.00001 2.79342 R6 2.30124 -0.00001 0.00001 -0.00001 -0.00000 2.30124 R7 2.71335 0.00001 0.00000 0.00003 0.00003 2.71338 R8 2.70618 -0.00001 -0.00001 -0.00001 -0.00002 2.70616 R9 3.91782 -0.00000 0.00006 -0.00001 0.00005 3.91787 R10 2.67972 -0.00000 -0.00001 -0.00000 -0.00001 2.67971 R11 2.03770 -0.00000 0.00000 -0.00000 -0.00000 2.03769 R12 3.91839 0.00001 0.00004 0.00010 0.00014 3.91853 R13 2.69391 0.00000 -0.00001 0.00001 0.00000 2.69391 R14 2.03873 0.00000 -0.00000 0.00000 0.00000 2.03873 R15 2.67617 -0.00000 0.00001 -0.00000 0.00001 2.67618 R16 2.03867 -0.00000 0.00000 -0.00000 -0.00000 2.03867 R17 2.03635 0.00000 0.00000 0.00000 0.00000 2.03636 R18 2.69031 -0.00000 0.00000 0.00001 0.00001 2.69032 R19 2.68954 -0.00002 0.00001 -0.00003 -0.00001 2.68953 R20 2.03844 0.00000 0.00000 0.00000 0.00000 2.03844 R21 3.93115 0.00001 -0.00006 0.00006 0.00001 3.93116 R22 2.69025 0.00000 -0.00001 0.00000 -0.00000 2.69025 R23 2.03849 -0.00000 -0.00000 -0.00000 -0.00000 2.03848 R24 3.93505 0.00001 -0.00002 0.00005 0.00003 3.93509 R25 2.68778 0.00000 -0.00001 0.00002 0.00001 2.68779 R26 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R27 3.93443 0.00001 -0.00002 0.00002 0.00000 3.93443 R28 2.69050 -0.00000 -0.00001 0.00000 -0.00001 2.69049 R29 2.03797 -0.00000 0.00000 -0.00000 -0.00000 2.03796 R30 3.93218 0.00001 -0.00006 0.00001 -0.00005 3.93213 R31 2.03843 -0.00000 0.00000 0.00000 0.00000 2.03843 R32 3.92860 0.00001 -0.00010 0.00007 -0.00003 3.92857 A1 1.90628 0.00000 -0.00000 0.00002 0.00002 1.90630 A2 1.94067 -0.00001 0.00003 -0.00004 -0.00001 1.94066 A3 1.91971 0.00000 -0.00003 0.00003 -0.00000 1.91970 A4 1.91679 -0.00000 0.00002 -0.00002 -0.00000 1.91678 A5 1.90652 0.00000 -0.00002 0.00002 -0.00000 1.90652 A6 1.87348 -0.00000 0.00000 -0.00001 -0.00000 1.87348 A7 2.05651 -0.00000 0.00000 -0.00000 -0.00000 2.05650 A8 2.11277 0.00000 -0.00000 0.00000 0.00000 2.11277 A9 2.11373 0.00000 -0.00000 0.00000 0.00000 2.11373 A10 2.23521 0.00000 0.00000 0.00004 0.00004 2.23525 A11 2.17296 -0.00001 0.00001 -0.00005 -0.00004 2.17292 A12 2.16881 -0.00001 -0.00003 -0.00002 -0.00005 2.16876 A13 1.87465 0.00001 -0.00001 0.00001 -0.00001 1.87464 A14 1.22140 0.00001 -0.00002 0.00000 -0.00002 1.22138 A15 1.88538 -0.00001 0.00002 -0.00001 0.00001 1.88539 A16 2.20402 0.00000 0.00001 0.00001 0.00002 2.20403 A17 2.19377 0.00000 -0.00003 0.00000 -0.00002 2.19374 A18 1.23280 -0.00000 0.00000 -0.00003 -0.00003 1.23278 A19 2.18084 -0.00000 0.00014 -0.00009 0.00005 2.18089 A20 1.88744 0.00000 -0.00001 -0.00000 -0.00001 1.88743 A21 2.19728 -0.00000 -0.00000 -0.00001 -0.00001 2.19727 A22 2.19820 0.00000 0.00001 0.00001 0.00002 2.19822 A23 1.88996 0.00000 0.00000 0.00001 0.00001 1.88997 A24 2.19467 -0.00000 0.00000 -0.00001 -0.00000 2.19467 A25 2.19820 -0.00000 -0.00001 0.00000 -0.00001 2.19820 A26 1.88732 -0.00000 0.00000 -0.00000 -0.00000 1.88732 A27 2.17590 -0.00000 0.00000 -0.00002 -0.00001 2.17589 A28 2.21991 0.00000 -0.00001 0.00002 0.00001 2.21992 A29 1.88477 -0.00000 0.00000 -0.00001 -0.00001 1.88476 A30 2.19943 -0.00000 0.00001 -0.00002 -0.00001 2.19942 A31 2.19877 0.00000 -0.00001 0.00003 0.00002 2.19879 A32 2.17429 -0.00000 -0.00000 0.00000 0.00000 2.17429 A33 1.88374 -0.00000 -0.00000 0.00000 -0.00000 1.88374 A34 2.19878 0.00000 0.00000 -0.00001 -0.00001 2.19877 A35 2.20055 -0.00000 -0.00000 0.00001 0.00001 2.20056 A36 2.18054 -0.00000 0.00003 -0.00001 0.00002 2.18056 A37 1.88680 -0.00000 -0.00001 0.00001 0.00000 1.88680 A38 2.20216 0.00000 0.00000 -0.00003 -0.00002 2.20214 A39 2.19384 -0.00000 0.00000 0.00002 0.00002 2.19386 A40 2.16989 -0.00000 0.00003 -0.00001 0.00002 2.16991 A41 1.88372 -0.00001 0.00002 -0.00002 -0.00001 1.88372 A42 2.19715 0.00000 0.00001 -0.00003 -0.00002 2.19713 A43 2.20198 0.00000 -0.00003 0.00006 0.00003 2.20201 A44 2.17041 -0.00000 -0.00005 0.00005 -0.00000 2.17040 A45 1.88574 0.00001 -0.00002 0.00003 0.00001 1.88576 A46 2.19830 -0.00001 -0.00000 -0.00002 -0.00002 2.19827 A47 2.19891 -0.00000 0.00002 -0.00001 0.00001 2.19892 A48 2.17234 -0.00000 0.00001 -0.00005 -0.00004 2.17231 A49 2.17381 0.00001 0.00033 0.00001 0.00034 2.17414 A50 1.90904 0.00000 0.00009 -0.00002 0.00007 1.90911 A51 2.16134 -0.00000 -0.00020 -0.00005 -0.00024 2.16110 A52 2.77336 -0.00000 -0.00037 -0.00003 -0.00040 2.77296 A53 2.16088 0.00001 0.00028 0.00007 0.00036 2.16124 A54 1.91228 0.00001 0.00018 0.00010 0.00028 1.91256 A55 2.18103 0.00001 -0.00002 0.00007 0.00004 2.18107 A56 2.79651 0.00000 -0.00018 0.00002 -0.00017 2.79634 A57 2.76911 -0.00000 0.00026 0.00003 0.00029 2.76939 A58 1.17234 -0.00000 0.00001 -0.00001 0.00000 1.17234 A59 1.17356 -0.00000 0.00001 -0.00001 0.00001 1.17357 A60 1.17291 -0.00000 0.00001 -0.00000 0.00000 1.17292 A61 1.17299 -0.00001 0.00003 -0.00003 -0.00000 1.17298 A62 1.17220 -0.00001 0.00002 -0.00002 0.00000 1.17220 A63 3.33490 -0.00001 -0.00018 -0.00005 -0.00024 3.33466 A64 3.47563 -0.00001 -0.00043 -0.00001 -0.00044 3.47519 D1 -3.05933 0.00000 0.00022 -0.00020 0.00002 -3.05932 D2 0.10267 0.00000 0.00023 -0.00023 0.00000 0.10268 D3 -0.94124 -0.00000 0.00025 -0.00024 0.00002 -0.94122 D4 2.22077 -0.00000 0.00027 -0.00026 0.00001 2.22077 D5 1.13164 -0.00000 0.00026 -0.00025 0.00001 1.13164 D6 -1.98954 -0.00000 0.00028 -0.00028 -0.00000 -1.98954 D7 0.02563 -0.00000 0.00003 -0.00010 -0.00006 0.02557 D8 3.13446 -0.00000 -0.00004 -0.00007 -0.00011 3.13436 D9 1.59808 0.00000 0.00000 -0.00003 -0.00002 1.59806 D10 -3.13639 -0.00000 0.00002 -0.00007 -0.00005 -3.13644 D11 -0.02756 -0.00000 -0.00006 -0.00004 -0.00010 -0.02765 D12 -1.56394 0.00000 -0.00001 -0.00000 -0.00001 -1.56395 D13 3.12039 -0.00000 -0.00004 -0.00005 -0.00009 3.12030 D14 -0.01502 0.00000 -0.00022 0.00014 -0.00008 -0.01510 D15 0.00709 -0.00000 0.00003 -0.00008 -0.00005 0.00703 D16 -3.12832 0.00000 -0.00016 0.00012 -0.00004 -3.12836 D17 -3.12182 0.00000 0.00004 0.00003 0.00007 -3.12175 D18 0.00921 0.00000 0.00003 -0.00001 0.00003 0.00924 D19 -0.00726 0.00000 -0.00002 0.00006 0.00004 -0.00722 D20 3.12378 0.00000 -0.00003 0.00002 -0.00001 3.12377 D21 -1.05416 0.00000 -0.00001 0.00001 -0.00000 -1.05416 D22 2.07688 -0.00000 -0.00002 -0.00003 -0.00004 2.07683 D23 -0.75597 -0.00000 -0.00011 0.00008 -0.00003 -0.75600 D24 -0.02424 -0.00000 -0.00013 0.00006 -0.00007 -0.02431 D25 0.70985 -0.00000 -0.00003 0.00006 0.00003 0.70988 D26 1.31316 -0.00001 0.00026 -0.00006 0.00020 1.31336 D27 -2.82884 0.00001 -0.00011 0.00014 0.00002 -2.82881 D28 -2.09711 0.00001 -0.00013 0.00011 -0.00002 -2.09713 D29 -1.36302 0.00001 -0.00003 0.00011 0.00008 -1.36293 D30 -0.75971 0.00000 0.00026 -0.00000 0.00025 -0.75945 D31 -0.00425 0.00000 -0.00002 0.00007 0.00005 -0.00420 D32 -3.12209 0.00000 -0.00001 0.00002 0.00001 -3.12207 D33 3.13120 -0.00000 0.00017 -0.00012 0.00004 3.13124 D34 0.01337 -0.00000 0.00017 -0.00017 0.00000 0.01337 D35 1.04232 0.00000 -0.00001 0.00001 0.00000 1.04232 D36 -2.07551 0.00000 -0.00000 -0.00004 -0.00004 -2.07555 D37 1.36871 0.00000 -0.00037 0.00003 -0.00034 1.36837 D38 2.10575 0.00000 -0.00031 0.00006 -0.00025 2.10550 D39 2.83781 0.00000 -0.00019 0.00010 -0.00009 2.83772 D40 -2.83553 0.00001 0.00026 0.00031 0.00057 -2.83496 D41 0.75688 0.00000 -0.00079 -0.00010 -0.00088 0.75599 D42 -0.73595 -0.00000 -0.00034 0.00004 -0.00030 -0.73625 D43 0.00109 -0.00000 -0.00028 0.00008 -0.00021 0.00088 D44 0.73315 -0.00000 -0.00016 0.00012 -0.00004 0.73311 D45 1.34299 0.00001 0.00029 0.00033 0.00062 1.34361 D46 -1.34778 0.00000 -0.00076 -0.00008 -0.00084 -1.34862 D47 -0.00026 -0.00000 0.00001 -0.00004 -0.00003 -0.00030 D48 -3.11452 -0.00000 0.00003 -0.00005 -0.00002 -3.11454 D49 3.11756 -0.00000 -0.00000 0.00001 0.00001 3.11756 D50 0.00330 -0.00000 0.00002 0.00000 0.00002 0.00332 D51 0.00469 -0.00000 0.00001 -0.00001 -0.00000 0.00469 D52 -3.12600 0.00000 0.00002 0.00003 0.00004 -3.12596 D53 3.11887 -0.00000 -0.00001 -0.00000 -0.00002 3.11886 D54 -0.01182 0.00000 -0.00001 0.00004 0.00003 -0.01179 D55 0.00028 -0.00000 0.00001 -0.00002 -0.00001 0.00027 D56 -3.12641 0.00000 0.00000 -0.00002 -0.00001 -3.12642 D57 3.12066 -0.00000 -0.00001 -0.00000 -0.00001 3.12065 D58 -0.00602 0.00000 -0.00002 0.00001 -0.00001 -0.00604 D59 0.00002 0.00000 -0.00003 0.00005 0.00002 0.00004 D60 3.11912 -0.00000 0.00002 -0.00005 -0.00003 3.11909 D61 -3.12037 0.00000 -0.00001 0.00002 0.00002 -3.12035 D62 -0.00128 -0.00000 0.00004 -0.00007 -0.00003 -0.00131 D63 -0.70695 0.00001 -0.00006 0.00009 0.00003 -0.70692 D64 -2.76296 0.00000 -0.00001 0.00003 0.00002 -2.76294 D65 2.76089 0.00000 -0.00001 0.00002 0.00001 2.76090 D66 -0.00047 0.00000 0.00000 -0.00001 -0.00000 -0.00047 D67 -3.11373 0.00000 -0.00002 0.00000 -0.00002 -3.11374 D68 3.12619 -0.00000 0.00002 -0.00002 0.00000 3.12619 D69 0.01294 -0.00000 -0.00000 -0.00001 -0.00001 0.01293 D70 -0.73085 -0.00000 -0.00028 -0.00007 -0.00034 -0.73119 D71 0.01452 0.00000 -0.00024 -0.00001 -0.00026 0.01427 D72 -2.76162 -0.00000 0.00000 -0.00001 -0.00001 -2.76162 D73 2.76082 -0.00000 -0.00001 -0.00000 -0.00001 2.76081 D74 0.00048 0.00000 -0.00002 0.00003 0.00002 0.00050 D75 -3.11497 -0.00000 0.00006 -0.00007 -0.00001 -3.11499 D76 3.11391 0.00000 0.00000 0.00003 0.00003 3.11394 D77 -0.00155 -0.00000 0.00008 -0.00008 0.00000 -0.00155 D78 -0.00455 -0.00001 -0.00041 -0.00007 -0.00048 -0.00502 D79 0.73707 -0.00000 -0.00035 -0.00010 -0.00046 0.73661 D80 2.76605 0.00000 0.00000 -0.00003 -0.00002 2.76602 D81 -2.75635 -0.00000 0.00002 -0.00004 -0.00003 -2.75637 D82 -0.00031 -0.00000 0.00003 -0.00005 -0.00002 -0.00033 D83 -3.11940 0.00000 -0.00001 0.00004 0.00003 -3.11937 D84 3.11506 0.00000 -0.00005 0.00005 0.00000 3.11506 D85 -0.00403 0.00000 -0.00009 0.00015 0.00005 -0.00398 D86 0.71118 -0.00001 -0.00040 -0.00006 -0.00047 0.71072 D87 1.28340 -0.00001 -0.00068 -0.00031 -0.00099 1.28242 D88 -2.76445 0.00000 0.00002 -0.00005 -0.00003 -2.76448 D89 2.75870 0.00000 0.00002 -0.00004 -0.00002 2.75867 D90 1.28266 0.00000 -0.00055 0.00012 -0.00043 1.28223 D91 -1.26782 0.00000 0.00041 0.00019 0.00061 -1.26722 D92 -2.76121 0.00000 0.00000 0.00001 0.00002 -2.76119 D93 2.76207 0.00000 0.00001 0.00001 0.00002 2.76210 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001258 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-2.061718D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0882 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4782 -DE/DX = 0.0 ! ! R6 R(2,12) 1.2178 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4358 -DE/DX = 0.0 ! ! R8 R(3,7) 1.432 -DE/DX = 0.0 ! ! R9 R(3,26) 2.0732 -DE/DX = 0.0 ! ! R10 R(4,5) 1.418 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0783 -DE/DX = 0.0 ! ! R12 R(4,26) 2.0735 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4256 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0788 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4162 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0788 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0776 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4237 -DE/DX = 0.0 ! ! R19 R(16,20) 1.4232 -DE/DX = 0.0 ! ! R20 R(16,25) 1.0787 -DE/DX = 0.0 ! ! R21 R(16,26) 2.0803 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4236 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0787 -DE/DX = 0.0 ! ! R24 R(17,26) 2.0823 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4223 -DE/DX = 0.0 ! ! R26 R(18,23) 1.0789 -DE/DX = 0.0 ! ! R27 R(18,26) 2.082 -DE/DX = 0.0 ! ! R28 R(19,20) 1.4238 -DE/DX = 0.0 ! ! R29 R(19,22) 1.0784 -DE/DX = 0.0 ! ! R30 R(19,26) 2.0808 -DE/DX = 0.0 ! ! R31 R(20,21) 1.0787 -DE/DX = 0.0 ! ! R32 R(20,26) 2.0789 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.2216 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.192 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.9912 -DE/DX = 0.0 ! ! A4 A(13,1,14) 109.8237 -DE/DX = 0.0 ! ! A5 A(13,1,15) 109.2354 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.3426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8291 -DE/DX = 0.0 ! ! A8 A(1,2,12) 121.0528 -DE/DX = 0.0 ! ! A9 A(3,2,12) 121.1076 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.0681 -DE/DX = 0.0 ! ! A11 A(2,3,7) 124.5015 -DE/DX = 0.0 ! ! A12 A(2,3,26) 124.2637 -DE/DX = 0.0 ! ! A13 A(4,3,7) 107.4095 -DE/DX = 0.0 ! ! A14 A(7,3,26) 69.9809 -DE/DX = 0.0 ! ! A15 A(3,4,5) 108.0246 -DE/DX = 0.0 ! ! A16 A(3,4,11) 126.2808 -DE/DX = 0.0 ! ! A17 A(5,4,11) 125.6936 -DE/DX = 0.0 ! ! A18 A(5,4,26) 70.6345 -DE/DX = 0.0 ! ! A19 A(11,4,26) 124.9529 -DE/DX = 0.0 ! ! A20 A(4,5,6) 108.1424 -DE/DX = 0.0 ! ! A21 A(4,5,10) 125.8948 -DE/DX = 0.0 ! ! A22 A(6,5,10) 125.9475 -DE/DX = 0.0 ! ! A23 A(5,6,7) 108.2865 -DE/DX = 0.0 ! ! A24 A(5,6,9) 125.7454 -DE/DX = 0.0 ! ! A25 A(7,6,9) 125.9478 -DE/DX = 0.0 ! ! A26 A(3,7,6) 108.1353 -DE/DX = 0.0 ! ! A27 A(3,7,8) 124.6701 -DE/DX = 0.0 ! ! A28 A(6,7,8) 127.1915 -DE/DX = 0.0 ! ! A29 A(17,16,20) 107.9891 -DE/DX = 0.0 ! ! A30 A(17,16,25) 126.0183 -DE/DX = 0.0 ! ! A31 A(20,16,25) 125.9803 -DE/DX = 0.0 ! ! A32 A(25,16,26) 124.5776 -DE/DX = 0.0 ! ! A33 A(16,17,18) 107.9306 -DE/DX = 0.0 ! ! A34 A(16,17,24) 125.9808 -DE/DX = 0.0 ! ! A35 A(18,17,24) 126.0825 -DE/DX = 0.0 ! ! A36 A(24,17,26) 124.9358 -DE/DX = 0.0 ! ! A37 A(17,18,19) 108.1058 -DE/DX = 0.0 ! ! A38 A(17,18,23) 126.1745 -DE/DX = 0.0 ! ! A39 A(19,18,23) 125.6979 -DE/DX = 0.0 ! ! A40 A(23,18,26) 124.3254 -DE/DX = 0.0 ! ! A41 A(18,19,20) 107.9293 -DE/DX = 0.0 ! ! A42 A(18,19,22) 125.8876 -DE/DX = 0.0 ! ! A43 A(20,19,22) 126.1644 -DE/DX = 0.0 ! ! A44 A(22,19,26) 124.3551 -DE/DX = 0.0 ! ! A45 A(16,20,19) 108.0451 -DE/DX = 0.0 ! ! A46 A(16,20,21) 125.9531 -DE/DX = 0.0 ! ! A47 A(19,20,21) 125.9881 -DE/DX = 0.0 ! ! A48 A(21,20,26) 124.4661 -DE/DX = 0.0 ! ! A49 A(3,26,17) 124.5499 -DE/DX = 0.0 ! ! A50 A(3,26,18) 109.38 -DE/DX = 0.0 ! ! A51 A(3,26,19) 123.8356 -DE/DX = 0.0 ! ! A52 A(3,26,20) 158.9018 -DE/DX = 0.0 ! ! A53 A(4,26,16) 123.8095 -DE/DX = 0.0 ! ! A54 A(4,26,17) 109.5657 -DE/DX = 0.0 ! ! A55 A(4,26,18) 124.9637 -DE/DX = 0.0 ! ! A56 A(4,26,19) 160.2281 -DE/DX = 0.0 ! ! A57 A(4,26,20) 158.6581 -DE/DX = 0.0 ! ! A58 A(16,26,18) 67.1702 -DE/DX = 0.0 ! ! A59 A(16,26,19) 67.2401 -DE/DX = 0.0 ! ! A60 A(17,26,19) 67.203 -DE/DX = 0.0 ! ! A61 A(17,26,20) 67.2072 -DE/DX = 0.0 ! ! A62 A(18,26,20) 67.1621 -DE/DX = 0.0 ! ! A63 L(3,26,16,19,-1) 191.0757 -DE/DX = 0.0 ! ! A64 L(3,26,16,19,-2) 199.139 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -175.2869 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) 5.8828 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -53.9292 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) 127.2405 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 64.838 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) -113.9924 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 1.4685 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 179.5915 -DE/DX = 0.0 ! ! D9 D(1,2,3,26) 91.5632 -DE/DX = 0.0 ! ! D10 D(12,2,3,4) -179.7018 -DE/DX = 0.0 ! ! D11 D(12,2,3,7) -1.5788 -DE/DX = 0.0 ! ! D12 D(12,2,3,26) -89.6071 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 178.7851 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -0.8604 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 0.4061 -DE/DX = 0.0 ! ! D16 D(7,3,4,11) -179.2394 -DE/DX = 0.0 ! ! D17 D(2,3,7,6) -178.8671 -DE/DX = 0.0 ! ! D18 D(2,3,7,8) 0.5279 -DE/DX = 0.0 ! ! D19 D(4,3,7,6) -0.4157 -DE/DX = 0.0 ! ! D20 D(4,3,7,8) 178.9794 -DE/DX = 0.0 ! ! D21 D(26,3,7,6) -60.3988 -DE/DX = 0.0 ! ! D22 D(26,3,7,8) 118.9962 -DE/DX = 0.0 ! ! D23 D(2,3,26,17) -43.314 -DE/DX = 0.0 ! ! D24 D(2,3,26,18) -1.3889 -DE/DX = 0.0 ! ! D25 D(2,3,26,19) 40.6714 -DE/DX = 0.0 ! ! D26 D(2,3,26,20) 75.2385 -DE/DX = 0.0 ! ! D27 D(7,3,26,17) -162.0805 -DE/DX = 0.0 ! ! D28 D(7,3,26,18) -120.1554 -DE/DX = 0.0 ! ! D29 D(7,3,26,19) -78.095 -DE/DX = 0.0 ! ! D30 D(7,3,26,20) -43.5279 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -0.2435 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) -178.8823 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) 179.4047 -DE/DX = 0.0 ! ! D34 D(11,4,5,10) 0.7658 -DE/DX = 0.0 ! ! D35 D(26,4,5,6) 59.7206 -DE/DX = 0.0 ! ! D36 D(26,4,5,10) -118.9182 -DE/DX = 0.0 ! ! D37 D(5,4,26,16) 78.4214 -DE/DX = 0.0 ! ! D38 D(5,4,26,17) 120.6506 -DE/DX = 0.0 ! ! D39 D(5,4,26,18) 162.5948 -DE/DX = 0.0 ! ! D40 D(5,4,26,19) -162.4639 -DE/DX = 0.0 ! ! D41 D(5,4,26,20) 43.3658 -DE/DX = 0.0 ! ! D42 D(11,4,26,16) -42.1668 -DE/DX = 0.0 ! ! D43 D(11,4,26,17) 0.0625 -DE/DX = 0.0 ! ! D44 D(11,4,26,18) 42.0066 -DE/DX = 0.0 ! ! D45 D(11,4,26,19) 76.9479 -DE/DX = 0.0 ! ! D46 D(11,4,26,20) -77.2224 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -0.0151 -DE/DX = 0.0 ! ! D48 D(4,5,6,9) -178.4487 -DE/DX = 0.0 ! ! D49 D(10,5,6,7) 178.6228 -DE/DX = 0.0 ! ! D50 D(10,5,6,9) 0.1892 -DE/DX = 0.0 ! ! D51 D(5,6,7,3) 0.2687 -DE/DX = 0.0 ! ! D52 D(5,6,7,8) -179.1068 -DE/DX = 0.0 ! ! D53 D(9,6,7,3) 178.6982 -DE/DX = 0.0 ! ! D54 D(9,6,7,8) -0.6772 -DE/DX = 0.0 ! ! D55 D(20,16,17,18) 0.016 -DE/DX = 0.0 ! ! D56 D(20,16,17,24) -179.1298 -DE/DX = 0.0 ! ! D57 D(25,16,17,18) 178.8007 -DE/DX = 0.0 ! ! D58 D(25,16,17,24) -0.3451 -DE/DX = 0.0 ! ! D59 D(17,16,20,19) 0.0011 -DE/DX = 0.0 ! ! D60 D(17,16,20,21) 178.7122 -DE/DX = 0.0 ! ! D61 D(25,16,20,19) -178.7842 -DE/DX = 0.0 ! ! D62 D(25,16,20,21) -0.0731 -DE/DX = 0.0 ! ! D63 D(25,16,26,4) -40.5054 -DE/DX = 0.0 ! ! D64 D(25,16,26,18) -158.3057 -DE/DX = 0.0 ! ! D65 D(25,16,26,19) 158.1872 -DE/DX = 0.0 ! ! D66 D(16,17,18,19) -0.027 -DE/DX = 0.0 ! ! D67 D(16,17,18,23) -178.4035 -DE/DX = 0.0 ! ! D68 D(24,17,18,19) 179.1177 -DE/DX = 0.0 ! ! D69 D(24,17,18,23) 0.7412 -DE/DX = 0.0 ! ! D70 D(24,17,26,3) -41.8744 -DE/DX = 0.0 ! ! D71 D(24,17,26,4) 0.8321 -DE/DX = 0.0 ! ! D72 D(24,17,26,19) -158.2291 -DE/DX = 0.0 ! ! D73 D(24,17,26,20) 158.1836 -DE/DX = 0.0 ! ! D74 D(17,18,19,20) 0.0277 -DE/DX = 0.0 ! ! D75 D(17,18,19,22) -178.4749 -DE/DX = 0.0 ! ! D76 D(23,18,19,20) 178.4139 -DE/DX = 0.0 ! ! D77 D(23,18,19,22) -0.0887 -DE/DX = 0.0 ! ! D78 D(23,18,26,3) -0.2606 -DE/DX = 0.0 ! ! D79 D(23,18,26,4) 42.2309 -DE/DX = 0.0 ! ! D80 D(23,18,26,16) 158.4828 -DE/DX = 0.0 ! ! D81 D(23,18,26,20) -157.9271 -DE/DX = 0.0 ! ! D82 D(18,19,20,16) -0.0178 -DE/DX = 0.0 ! ! D83 D(18,19,20,21) -178.7283 -DE/DX = 0.0 ! ! D84 D(22,19,20,16) 178.4795 -DE/DX = 0.0 ! ! D85 D(22,19,20,21) -0.2309 -DE/DX = 0.0 ! ! D86 D(22,19,26,3) 40.7477 -DE/DX = 0.0 ! ! D87 D(22,19,26,4) 73.5336 -DE/DX = 0.0 ! ! D88 D(22,19,26,16) -158.3913 -DE/DX = 0.0 ! ! D89 D(22,19,26,17) 158.0618 -DE/DX = 0.0 ! ! D90 D(21,20,26,3) 73.4911 -DE/DX = 0.0 ! ! D91 D(21,20,26,4) -72.641 -DE/DX = 0.0 ! ! D92 D(21,20,26,17) -158.2055 -DE/DX = 0.0 ! ! D93 D(21,20,26,18) 158.2552 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224374 -0.327475 -0.241980 2 6 0 0.025933 -0.080574 1.240746 3 6 0 1.230688 0.011115 2.092371 4 6 0 2.606757 -0.076475 1.691866 5 6 0 3.411636 0.095692 2.846588 6 6 0 2.548599 0.295690 3.963445 7 6 0 1.209704 0.248397 3.504468 8 1 0 0.315026 0.376144 4.091356 9 1 0 2.863953 0.479089 4.978710 10 1 0 4.490200 0.098742 2.871107 11 1 0 2.970595 -0.238327 0.689787 12 8 0 -1.090399 0.017213 1.717387 13 1 0 -0.740062 -0.286320 -0.744241 14 1 0 0.901107 0.410978 -0.678225 15 1 0 0.671443 -1.313194 -0.400422 16 6 0 3.455088 3.437035 2.294353 17 6 0 2.638220 3.273439 1.139907 18 6 0 1.277625 3.357982 1.550177 19 6 0 1.252376 3.572858 2.955938 20 6 0 2.598830 3.621998 3.416065 21 1 0 2.914686 3.753540 4.439053 22 1 0 0.367618 3.656807 3.566839 23 1 0 0.412835 3.249942 0.914203 24 1 0 2.989082 3.100817 0.134554 25 1 0 4.533042 3.404996 2.318389 26 26 0 2.219184 1.780296 2.529536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516184 0.000000 3 C 2.564470 1.478211 0.000000 4 C 3.078719 2.619959 1.435842 0.000000 5 C 4.458358 3.751371 2.309227 1.418045 0.000000 6 C 4.845199 3.730752 2.306250 2.302599 1.425553 7 C 3.916423 2.575650 1.432047 2.311455 2.303178 8 H 4.391024 2.901404 2.228816 3.348798 3.349193 9 H 5.905381 4.726517 3.349255 3.343373 2.234479 10 H 5.298136 4.756040 3.352392 2.229051 1.078848 11 H 2.901356 2.999913 2.248720 1.078303 2.226629 12 O 2.384651 1.217763 2.351191 3.698432 4.642152 13 H 1.088162 2.137581 3.466798 4.144858 5.502415 14 H 1.092515 2.165641 2.818637 2.960437 4.338947 15 H 1.093900 2.151620 2.877598 3.106861 4.476236 16 C 5.571537 5.024218 4.089704 3.664343 3.386949 17 C 4.550038 4.252485 3.678464 3.395229 3.689039 18 C 4.231283 3.672349 3.390825 3.685399 4.108188 19 C 5.147433 4.218248 3.665001 4.092659 4.094514 20 C 5.883678 5.006082 4.081967 4.080641 3.663303 21 H 6.767904 5.768405 4.727421 4.723438 4.020293 22 H 5.513812 4.415369 4.026167 4.739902 4.739868 23 H 3.764331 3.368778 3.542170 4.059940 4.761954 24 H 4.420246 4.486108 4.058480 3.559014 4.069945 25 H 6.249116 5.798668 4.740787 4.027871 3.533842 26 Fe 4.012888 3.151852 2.073220 2.073524 2.088145 6 7 8 9 10 6 C 0.000000 7 C 1.416170 0.000000 8 H 2.238679 1.077592 0.000000 9 H 1.078817 2.227813 2.700931 0.000000 10 H 2.236472 3.344428 4.358674 2.689114 0.000000 11 H 3.343665 3.355602 4.358933 4.349818 2.679734 12 O 4.285398 2.921913 2.782046 5.146500 5.699194 13 H 5.772030 4.705213 4.993502 6.806390 6.369824 14 H 4.926725 4.197211 4.805580 5.988181 5.057355 15 H 5.015532 4.239865 4.812169 6.079017 5.222966 16 C 3.670918 4.083325 4.739015 4.037903 3.542359 17 C 4.104557 4.096668 4.743691 4.753500 4.062707 18 C 4.100837 3.673334 4.034296 4.749663 4.763207 19 C 3.665391 3.369680 3.519485 4.032393 4.749757 20 C 3.371420 3.649476 4.025835 3.519947 4.035790 21 H 3.509551 4.008297 4.276205 3.319011 4.277645 22 H 4.026299 3.511447 3.322745 4.280533 5.489951 23 H 4.752575 4.043977 4.285158 5.495983 5.512209 24 H 4.766882 4.760126 5.498245 5.509534 4.330651 25 H 4.038813 4.734499 5.487168 4.292331 3.352410 26 Fe 2.090135 2.077560 2.834915 2.847336 2.846368 11 12 13 14 15 11 H 0.000000 12 O 4.196777 0.000000 13 H 3.978406 2.504891 0.000000 14 H 2.564339 3.140081 1.784382 0.000000 15 H 2.762245 3.059279 1.779052 1.761445 0.000000 16 C 4.039511 5.717476 6.379318 4.951369 6.129859 17 C 3.556063 4.983884 5.256871 3.810098 5.222838 18 C 4.066922 4.098321 4.755665 3.713808 5.098253 19 C 4.755297 4.434548 5.705645 4.829908 5.956185 20 C 4.740560 5.430506 6.612964 5.473219 6.529665 21 H 5.476780 6.116234 7.519587 6.435351 7.356932 22 H 5.497726 4.335082 5.946479 5.370343 6.366505 23 H 4.331342 3.654499 4.072439 3.291497 4.755768 24 H 3.385041 5.353144 5.113853 3.500783 5.014095 25 H 4.285719 6.592524 7.128193 5.579856 6.675717 26 Fe 2.832690 3.836847 4.872951 3.728550 4.533193 16 17 18 19 20 16 C 0.000000 17 C 1.423650 0.000000 18 C 2.302475 1.423618 0.000000 19 C 2.303928 2.303950 1.422313 0.000000 20 C 1.423245 2.303028 2.301483 1.423753 0.000000 21 H 2.234267 3.345339 3.343955 2.235073 1.078690 22 H 3.346639 3.345535 2.232563 1.078445 2.236572 23 H 3.345911 2.236925 1.078888 2.231095 3.343100 24 H 2.234935 1.078720 2.235891 3.346518 3.345481 25 H 1.078698 2.235280 3.345160 3.346254 2.234538 26 Fe 2.080277 2.082340 2.082011 2.080821 2.078926 21 22 23 24 25 21 H 0.000000 22 H 2.694007 0.000000 23 H 4.351717 2.684039 0.000000 24 H 4.354341 4.354513 2.695764 0.000000 25 H 2.690311 4.355777 4.355673 2.691741 0.000000 26 Fe 2.832608 2.832947 2.834089 2.841207 2.835167 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.039954 -1.021197 -1.048400 2 6 0 2.436753 -0.425477 0.208612 3 6 0 1.382367 0.598321 0.049813 4 6 0 0.813550 1.101816 -1.168622 5 6 0 -0.183402 2.050997 -0.828042 6 6 0 -0.244971 2.139437 0.593432 7 6 0 0.711374 1.246939 1.136009 8 1 0 0.911478 1.061540 2.178502 9 1 0 -0.923629 2.760035 1.157461 10 1 0 -0.803920 2.593886 -1.523844 11 1 0 1.087682 0.808980 -2.169539 12 8 0 2.823914 -0.763935 1.312469 13 1 0 3.734518 -1.812083 -0.772397 14 1 0 2.265393 -1.421421 -1.706782 15 1 0 3.576539 -0.249334 -1.607793 16 6 0 -2.492406 -0.426064 -0.764094 17 6 0 -1.495148 -1.386579 -1.095253 18 6 0 -0.936313 -1.874843 0.119650 19 6 0 -1.585976 -1.217354 1.200678 20 6 0 -2.548377 -0.321680 0.654215 21 1 0 -3.191561 0.337451 1.215850 22 1 0 -1.367551 -1.355457 2.247704 23 1 0 -0.139241 -2.596403 0.209231 24 1 0 -1.204506 -1.680658 -2.091587 25 1 0 -3.086337 0.139141 -1.465078 26 26 0 -0.647485 0.182304 -0.019980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1229593 0.6221290 0.5381625 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -256.02708 -29.97135 -25.85860 -25.83969 -25.83909 Alpha occ. eigenvalues -- -19.10514 -10.26064 -10.19179 -10.19042 -10.19020 Alpha occ. eigenvalues -- -10.18916 -10.18753 -10.18713 -10.18684 -10.18663 Alpha occ. eigenvalues -- -10.18578 -10.18531 -10.17282 -3.40961 -2.21330 Alpha occ. eigenvalues -- -2.17004 -2.16882 -1.03904 -0.90505 -0.89001 Alpha occ. eigenvalues -- -0.76526 -0.72795 -0.72336 -0.72297 -0.71770 Alpha occ. eigenvalues -- -0.60445 -0.56109 -0.55512 -0.55285 -0.54992 Alpha occ. eigenvalues -- -0.53918 -0.49616 -0.45223 -0.44666 -0.43795 Alpha occ. eigenvalues -- -0.42207 -0.42113 -0.41587 -0.41386 -0.39956 Alpha occ. eigenvalues -- -0.39267 -0.39124 -0.39005 -0.37987 -0.37932 Alpha occ. eigenvalues -- -0.35853 -0.28381 -0.28271 -0.26362 -0.26126 Alpha occ. eigenvalues -- -0.25680 -0.24274 -0.21510 -0.21455 Alpha virt. eigenvalues -- -0.04897 -0.02636 -0.01665 -0.01502 0.00636 Alpha virt. eigenvalues -- 0.01439 0.01684 0.02935 0.03013 0.03740 Alpha virt. eigenvalues -- 0.03823 0.04088 0.04125 0.04250 0.04764 Alpha virt. eigenvalues -- 0.05371 0.06452 0.06496 0.06833 0.06942 Alpha virt. eigenvalues -- 0.07533 0.07715 0.08197 0.08624 0.09442 Alpha virt. eigenvalues -- 0.10508 0.10743 0.11158 0.11792 0.12038 Alpha virt. eigenvalues -- 0.12969 0.13075 0.13217 0.13956 0.14508 Alpha virt. eigenvalues -- 0.15612 0.15639 0.16014 0.16435 0.16688 Alpha virt. eigenvalues -- 0.17030 0.17263 0.17368 0.17846 0.17936 Alpha virt. eigenvalues -- 0.18607 0.18840 0.18997 0.19483 0.20180 Alpha virt. eigenvalues -- 0.20598 0.20974 0.21215 0.21441 0.21648 Alpha virt. eigenvalues -- 0.22162 0.22439 0.22679 0.23166 0.23549 Alpha virt. eigenvalues -- 0.24019 0.24150 0.24780 0.25175 0.25406 Alpha virt. eigenvalues -- 0.25616 0.26351 0.27104 0.27383 0.28270 Alpha virt. eigenvalues -- 0.28823 0.29443 0.30318 0.30396 0.30980 Alpha virt. eigenvalues -- 0.32072 0.32476 0.32908 0.34335 0.35434 Alpha virt. eigenvalues -- 0.36523 0.36923 0.37547 0.37784 0.38689 Alpha virt. eigenvalues -- 0.39701 0.40883 0.41351 0.42614 0.42858 Alpha virt. eigenvalues -- 0.43154 0.44022 0.45566 0.45792 0.46600 Alpha virt. eigenvalues -- 0.48253 0.48540 0.50626 0.51544 0.52472 Alpha virt. eigenvalues -- 0.53346 0.55006 0.55643 0.56266 0.57361 Alpha virt. eigenvalues -- 0.58006 0.58419 0.59600 0.60061 0.60689 Alpha virt. eigenvalues -- 0.61247 0.61462 0.62144 0.62742 0.63025 Alpha virt. eigenvalues -- 0.63409 0.64093 0.64274 0.64826 0.65123 Alpha virt. eigenvalues -- 0.65299 0.66239 0.66312 0.67648 0.68224 Alpha virt. eigenvalues -- 0.68437 0.69052 0.69185 0.69889 0.69980 Alpha virt. eigenvalues -- 0.70357 0.71414 0.71569 0.72005 0.73110 Alpha virt. eigenvalues -- 0.74063 0.74527 0.74701 0.75334 0.75863 Alpha virt. eigenvalues -- 0.77152 0.77998 0.78603 0.80905 0.81879 Alpha virt. eigenvalues -- 0.83916 0.85296 0.85422 0.85745 0.87541 Alpha virt. eigenvalues -- 0.90167 0.90311 0.92269 0.92818 0.95648 Alpha virt. eigenvalues -- 0.96295 0.97961 0.98910 0.99077 1.01196 Alpha virt. eigenvalues -- 1.03783 1.05515 1.05670 1.06745 1.08667 Alpha virt. eigenvalues -- 1.08728 1.10610 1.10822 1.13691 1.13929 Alpha virt. eigenvalues -- 1.14973 1.17007 1.17360 1.18518 1.19390 Alpha virt. eigenvalues -- 1.20038 1.22136 1.22755 1.23937 1.24104 Alpha virt. eigenvalues -- 1.26499 1.27725 1.27891 1.28488 1.29086 Alpha virt. eigenvalues -- 1.29735 1.29776 1.30337 1.30763 1.32401 Alpha virt. eigenvalues -- 1.34201 1.35909 1.36913 1.38551 1.39217 Alpha virt. eigenvalues -- 1.40249 1.40880 1.41028 1.41549 1.41793 Alpha virt. eigenvalues -- 1.42432 1.43031 1.44285 1.44517 1.45369 Alpha virt. eigenvalues -- 1.45862 1.47131 1.47980 1.49798 1.50101 Alpha virt. eigenvalues -- 1.51082 1.51898 1.53913 1.54667 1.56634 Alpha virt. eigenvalues -- 1.57316 1.60056 1.61103 1.62179 1.65783 Alpha virt. eigenvalues -- 1.65882 1.71094 1.72308 1.75294 1.76470 Alpha virt. eigenvalues -- 1.77795 1.77907 1.79867 1.82642 1.84321 Alpha virt. eigenvalues -- 1.85448 1.86656 1.87846 1.88367 1.90453 Alpha virt. eigenvalues -- 1.97084 1.98982 2.00957 2.01747 2.04696 Alpha virt. eigenvalues -- 2.07504 2.08032 2.10191 2.10269 2.10679 Alpha virt. eigenvalues -- 2.10866 2.12625 2.13511 2.14907 2.15442 Alpha virt. eigenvalues -- 2.18723 2.20087 2.21685 2.24297 2.25407 Alpha virt. eigenvalues -- 2.27489 2.29575 2.31731 2.32937 2.37935 Alpha virt. eigenvalues -- 2.39504 2.43220 2.47461 2.48004 2.49401 Alpha virt. eigenvalues -- 2.49922 2.50149 2.51104 2.53616 2.60593 Alpha virt. eigenvalues -- 2.61990 2.64337 2.65760 2.66945 2.67541 Alpha virt. eigenvalues -- 2.72423 2.73333 2.74711 2.75778 2.81522 Alpha virt. eigenvalues -- 2.83637 2.84048 2.85614 2.86617 2.88631 Alpha virt. eigenvalues -- 2.92211 2.96044 2.96804 2.98314 2.98617 Alpha virt. eigenvalues -- 2.99980 3.01741 3.03998 3.06127 3.06561 Alpha virt. eigenvalues -- 3.07696 3.09568 3.11149 3.12960 3.13449 Alpha virt. eigenvalues -- 3.15771 3.18070 3.18350 3.21399 3.21941 Alpha virt. eigenvalues -- 3.23409 3.24182 3.25600 3.26608 3.29289 Alpha virt. eigenvalues -- 3.31109 3.34603 3.36311 3.37326 3.40520 Alpha virt. eigenvalues -- 3.41504 3.42576 3.45036 3.47477 3.48697 Alpha virt. eigenvalues -- 3.50013 3.50924 3.52329 3.53337 3.54952 Alpha virt. eigenvalues -- 3.55362 3.55907 3.56334 3.57351 3.58343 Alpha virt. eigenvalues -- 3.59161 3.61639 3.62052 3.62619 3.62968 Alpha virt. eigenvalues -- 3.63912 3.64600 3.64853 3.65080 3.66000 Alpha virt. eigenvalues -- 3.67408 3.68008 3.69738 3.70374 3.71086 Alpha virt. eigenvalues -- 3.72867 3.74479 3.75165 3.75692 3.76658 Alpha virt. eigenvalues -- 3.76870 3.77505 3.78568 3.79924 3.82102 Alpha virt. eigenvalues -- 3.87060 3.88384 3.89924 3.90970 3.91228 Alpha virt. eigenvalues -- 3.92206 3.95464 3.97415 3.97996 4.01829 Alpha virt. eigenvalues -- 4.03271 4.06455 4.11503 4.14468 4.14589 Alpha virt. eigenvalues -- 4.18522 4.20183 4.21932 4.26055 4.30849 Alpha virt. eigenvalues -- 4.37482 4.44900 4.54914 4.56536 4.58325 Alpha virt. eigenvalues -- 4.65471 4.75556 4.77721 4.77842 4.84762 Alpha virt. eigenvalues -- 5.09878 5.10838 5.12070 5.41586 6.01835 Alpha virt. eigenvalues -- 6.02782 6.07023 6.09846 6.12699 6.14012 Alpha virt. eigenvalues -- 6.30992 6.36324 6.36655 6.37251 6.38128 Alpha virt. eigenvalues -- 6.49898 6.50991 6.84484 6.89498 7.07321 Alpha virt. eigenvalues -- 7.25918 7.30706 8.52136 8.56457 9.05933 Alpha virt. eigenvalues -- 23.90288 23.91589 23.97535 23.99542 23.99797 Alpha virt. eigenvalues -- 24.01918 24.04175 24.14523 24.22286 24.22752 Alpha virt. eigenvalues -- 24.29951 24.32901 26.91563 34.28035 34.31536 Alpha virt. eigenvalues -- 34.75065 50.06571 147.76699 777.60610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.515747 -0.173301 0.289703 -0.059250 0.025029 -0.022092 2 C -0.173301 5.722465 -0.708287 0.212864 0.091618 -0.261320 3 C 0.289703 -0.708287 8.022352 -0.248236 0.103675 0.361276 4 C -0.059250 0.212864 -0.248236 8.364972 -0.809151 0.866456 5 C 0.025029 0.091618 0.103675 -0.809151 6.803349 -0.512963 6 C -0.022092 -0.261320 0.361276 0.866456 -0.512963 7.056849 7 C -0.173033 0.560800 -0.715285 -1.704316 1.004985 -1.196879 8 H -0.000006 -0.021894 -0.092613 -0.001013 0.019165 -0.066467 9 H 0.000369 -0.003099 0.023563 0.004137 -0.075003 0.472487 10 H 0.000626 -0.002332 0.026637 -0.096375 0.477753 -0.082605 11 H -0.005228 0.000245 -0.070148 0.472130 -0.054982 0.017687 12 O -0.021706 0.368155 0.084275 -0.058947 0.020645 -0.019846 13 H 0.439213 -0.045819 -0.023529 0.005724 0.000527 -0.000147 14 H 0.412446 -0.051743 0.036379 -0.019931 0.002602 -0.003785 15 H 0.404117 -0.056370 0.008504 0.000646 -0.000931 0.000721 16 C -0.033677 -0.023706 -0.289125 0.117716 -0.169818 0.275938 17 C 0.045802 0.019536 0.101462 0.090889 0.102234 -0.237291 18 C -0.051604 0.172739 -0.566686 0.144954 -0.077364 -0.094737 19 C -0.023704 0.039027 0.012124 -0.108038 -0.208197 0.065035 20 C 0.017942 -0.053167 -0.130741 -0.269003 0.095787 -0.035935 21 H 0.000059 -0.000339 0.000088 0.000349 0.002308 -0.011393 22 H 0.000061 -0.001843 0.004962 -0.001621 -0.000657 0.004975 23 H -0.004015 0.001937 -0.006256 -0.005502 0.000298 -0.003636 24 H -0.000424 -0.002017 0.002432 -0.013339 0.005836 0.000527 25 H 0.000202 -0.000616 0.000925 0.004650 -0.012468 0.003050 26 Fe -0.054271 -0.020646 -0.867820 -0.371143 -0.484454 -0.295369 7 8 9 10 11 12 1 C -0.173033 -0.000006 0.000369 0.000626 -0.005228 -0.021706 2 C 0.560800 -0.021894 -0.003099 -0.002332 0.000245 0.368155 3 C -0.715285 -0.092613 0.023563 0.026637 -0.070148 0.084275 4 C -1.704316 -0.001013 0.004137 -0.096375 0.472130 -0.058947 5 C 1.004985 0.019165 -0.075003 0.477753 -0.054982 0.020645 6 C -1.196879 -0.066467 0.472487 -0.082605 0.017687 -0.019846 7 C 9.636462 0.512052 -0.080392 0.009780 -0.006924 -0.048314 8 H 0.512052 0.515468 -0.001204 -0.000030 -0.000027 0.003584 9 H -0.080392 -0.001204 0.545412 -0.000739 -0.000005 0.000208 10 H 0.009780 -0.000030 -0.000739 0.546096 -0.000664 0.000025 11 H -0.006924 -0.000027 -0.000005 -0.000664 0.548950 -0.000176 12 O -0.048314 0.003584 0.000208 0.000025 -0.000176 8.169500 13 H 0.002877 -0.000008 -0.000001 0.000000 -0.000004 0.003734 14 H 0.004873 -0.000003 0.000000 0.000002 -0.001205 0.003956 15 H 0.010545 0.000019 -0.000001 -0.000003 -0.000426 0.000802 16 C -0.522037 0.000750 0.004864 -0.015519 0.001342 -0.000789 17 C -0.243975 -0.003498 -0.000805 0.006063 -0.011275 0.000228 18 C 0.252461 0.006828 -0.001903 -0.001462 0.000825 -0.018603 19 C 0.060681 -0.016831 0.004287 -0.000749 -0.000843 -0.005590 20 C -0.069280 0.001452 -0.017632 0.006231 -0.001302 -0.000023 21 H 0.004766 0.000054 0.000901 0.000050 0.000011 -0.000003 22 H -0.012483 0.000809 0.000005 0.000008 0.000007 -0.000088 23 H 0.013583 0.000006 0.000012 0.000010 0.000051 0.000377 24 H -0.001611 0.000010 0.000008 0.000024 0.000719 0.000029 25 H 0.000903 0.000007 0.000032 0.000864 0.000053 0.000001 26 Fe -0.939472 0.020442 0.019923 0.023227 0.010705 -0.015805 13 14 15 16 17 18 1 C 0.439213 0.412446 0.404117 -0.033677 0.045802 -0.051604 2 C -0.045819 -0.051743 -0.056370 -0.023706 0.019536 0.172739 3 C -0.023529 0.036379 0.008504 -0.289125 0.101462 -0.566686 4 C 0.005724 -0.019931 0.000646 0.117716 0.090889 0.144954 5 C 0.000527 0.002602 -0.000931 -0.169818 0.102234 -0.077364 6 C -0.000147 -0.003785 0.000721 0.275938 -0.237291 -0.094737 7 C 0.002877 0.004873 0.010545 -0.522037 -0.243975 0.252461 8 H -0.000008 -0.000003 0.000019 0.000750 -0.003498 0.006828 9 H -0.000001 0.000000 -0.000001 0.004864 -0.000805 -0.001903 10 H 0.000000 0.000002 -0.000003 -0.015519 0.006063 -0.001462 11 H -0.000004 -0.001205 -0.000426 0.001342 -0.011275 0.000825 12 O 0.003734 0.003956 0.000802 -0.000789 0.000228 -0.018603 13 H 0.515442 -0.024061 -0.022128 -0.000087 0.000127 0.000978 14 H -0.024061 0.551540 -0.032334 -0.002738 0.008841 -0.007901 15 H -0.022128 -0.032334 0.539341 0.001162 -0.002475 0.000484 16 C -0.000087 -0.002738 0.001162 6.672301 0.242382 -0.077086 17 C 0.000127 0.008841 -0.002475 0.242382 6.183248 0.463599 18 C 0.000978 -0.007901 0.000484 -0.077086 0.463599 5.780593 19 C -0.001206 0.001221 0.000645 -0.097046 -0.184534 0.535551 20 C 0.000188 -0.000395 -0.000615 0.565295 -0.037674 -0.032747 21 H 0.000000 -0.000000 0.000000 -0.075773 0.008264 0.012461 22 H 0.000002 0.000002 -0.000000 0.010327 0.012915 -0.058598 23 H 0.000028 0.000202 0.000011 0.004915 -0.065926 0.446108 24 H 0.000006 -0.000038 0.000016 -0.070276 0.450296 -0.066321 25 H 0.000000 0.000002 -0.000000 0.453797 -0.070811 0.011172 26 Fe -0.000334 -0.012885 0.004183 -0.719913 -0.622207 -0.557917 19 20 21 22 23 24 1 C -0.023704 0.017942 0.000059 0.000061 -0.004015 -0.000424 2 C 0.039027 -0.053167 -0.000339 -0.001843 0.001937 -0.002017 3 C 0.012124 -0.130741 0.000088 0.004962 -0.006256 0.002432 4 C -0.108038 -0.269003 0.000349 -0.001621 -0.005502 -0.013339 5 C -0.208197 0.095787 0.002308 -0.000657 0.000298 0.005836 6 C 0.065035 -0.035935 -0.011393 0.004975 -0.003636 0.000527 7 C 0.060681 -0.069280 0.004766 -0.012483 0.013583 -0.001611 8 H -0.016831 0.001452 0.000054 0.000809 0.000006 0.000010 9 H 0.004287 -0.017632 0.000901 0.000005 0.000012 0.000008 10 H -0.000749 0.006231 0.000050 0.000008 0.000010 0.000024 11 H -0.000843 -0.001302 0.000011 0.000007 0.000051 0.000719 12 O -0.005590 -0.000023 -0.000003 -0.000088 0.000377 0.000029 13 H -0.001206 0.000188 0.000000 0.000002 0.000028 0.000006 14 H 0.001221 -0.000395 -0.000000 0.000002 0.000202 -0.000038 15 H 0.000645 -0.000615 0.000000 -0.000000 0.000011 0.000016 16 C -0.097046 0.565295 -0.075773 0.010327 0.004915 -0.070276 17 C -0.184534 -0.037674 0.008264 0.012915 -0.065926 0.450296 18 C 0.535551 -0.032747 0.012461 -0.058598 0.446108 -0.066321 19 C 6.022878 0.418181 -0.073951 0.450817 -0.055126 0.008545 20 C 0.418181 6.274683 0.455421 -0.071199 0.009941 0.013949 21 H -0.073951 0.455421 0.549203 -0.001021 -0.000053 -0.000064 22 H 0.450817 -0.071199 -0.001021 0.541050 -0.001198 -0.000050 23 H -0.055126 0.009941 -0.000053 -0.001198 0.536298 -0.001480 24 H 0.008545 0.013949 -0.000064 -0.000050 -0.001480 0.551702 25 H 0.010561 -0.076543 -0.001010 -0.000066 -0.000054 -0.000969 26 Fe -0.624708 -0.788221 0.032534 0.020531 0.022891 0.027345 25 26 1 C 0.000202 -0.054271 2 C -0.000616 -0.020646 3 C 0.000925 -0.867820 4 C 0.004650 -0.371143 5 C -0.012468 -0.484454 6 C 0.003050 -0.295369 7 C 0.000903 -0.939472 8 H 0.000007 0.020442 9 H 0.000032 0.019923 10 H 0.000864 0.023227 11 H 0.000053 0.010705 12 O 0.000001 -0.015805 13 H 0.000000 -0.000334 14 H 0.000002 -0.012885 15 H -0.000000 0.004183 16 C 0.453797 -0.719913 17 C -0.070811 -0.622207 18 C 0.011172 -0.557917 19 C 0.010561 -0.624708 20 C -0.076543 -0.788221 21 H -0.001010 0.032534 22 H -0.000066 0.020531 23 H -0.000054 0.022891 24 H -0.000969 0.027345 25 H 0.549769 0.030305 26 Fe 0.030305 30.663210 Mulliken charges: 1 1 C -0.529004 2 C 0.237114 3 C 0.640370 4 C -0.519621 5 C -0.349823 6 C -0.280536 7 C -0.360762 8 H 0.122949 9 H 0.104575 10 H 0.103082 11 H 0.100486 12 O -0.465630 13 H 0.148479 14 H 0.134954 15 H 0.144090 16 C -0.253199 17 C -0.255414 18 C -0.215824 19 C -0.229027 20 C -0.274592 21 H 0.097139 22 H 0.102355 23 H 0.106580 24 H 0.095146 25 H 0.096246 26 Fe 1.499868 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.101482 2 C 0.237114 3 C 0.640370 4 C -0.419135 5 C -0.246741 6 C -0.175960 7 C -0.237813 12 O -0.465630 16 C -0.156953 17 C -0.160268 18 C -0.109245 19 C -0.126672 20 C -0.177453 26 Fe 1.499868 Electronic spatial extent (au): = 2385.6219 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1187 Y= 1.0332 Z= -2.4884 Tot= 3.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.0332 YY= -90.6337 ZZ= -87.4338 XY= -3.3315 XZ= -8.2854 YZ= 2.7022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6663 YY= 0.7332 ZZ= 3.9331 XY= -3.3315 XZ= -8.2854 YZ= 2.7022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.8423 YYY= 1.3239 ZZZ= -1.1633 XYY= -4.0782 XXY= 17.9638 XXZ= -24.1127 XZZ= -15.5677 YZZ= 5.1284 YYZ= -0.4180 XYZ= 7.0823 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1851.9373 YYYY= -911.6071 ZZZZ= -532.0022 XXXY= -37.7836 XXXZ= -64.6515 YYYX= -59.9721 YYYZ= 1.0485 ZZZX= -4.7274 ZZZY= 1.6732 XXYY= -472.4720 XXZZ= -410.9455 YYZZ= -235.2662 XXYZ= 19.8785 YYXZ= -1.7492 ZZXY= 2.5882 N-N= 1.253918498424D+03 E-N=-6.771981335436D+03 KE= 1.800142760595D+03 B after Tr= -0.146227 -0.197506 0.146334 Rot= 0.999681 0.014726 -0.020263 -0.003256 Ang= 2.89 deg. Final structure in terms of initial Z-matrix: 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,B11,1,A10,3,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,5,B15,4,A14,3,D13,0 C,16,B16,5,A15,4,D14,0 C,17,B17,16,A16,5,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 H,16,B24,17,A23,18,D22,0 Fe,5,B25,4,A24,3,D23,0 Variables: B1=1.51618418 B2=1.4782112 B3=1.43584242 B4=1.41804523 B5=1.42555328 B6=1.43204728 B7=1.07759242 B8=1.07881716 B9=1.07884794 B10=1.07830268 B11=1.21776284 B12=1.08816177 B13=1.09251534 B14=1.09390018 B15=3.38694863 B16=1.42365038 B17=1.4236177 B18=1.42231266 B19=1.42375251 B20=1.07868991 B21=1.07844526 B22=1.0788876 B23=1.07872022 B24=1.078698 B25=2.08814525 A1=117.82910621 A2=128.06812795 A3=108.02456154 A4=108.14237472 A5=107.40949493 A6=124.67009776 A7=125.94775015 A8=125.89476005 A9=125.69357793 A10=121.05275045 A11=109.22162919 A12=111.19199606 A13=109.99115451 A14=89.67273522 A15=90.6583382 A16=107.93061818 A17=108.1058262 A18=107.92932385 A19=125.98805231 A20=125.88760471 A21=126.17454804 A22=125.98081238 A23=126.01833084 A24=69.52362303 D1=1.46851049 D2=178.78508777 D3=-0.24348704 D4=0.4061204 D5=178.97937824 D6=178.69824735 D7=-178.88231461 D8=179.40467529 D9=-178.83032901 D10=-175.28688475 D11=-53.92920608 D12=64.83797234 D13=-89.96151083 D14=0.43895493 D15=89.74697386 D16=-0.02702677 D17=0.02771464 D18=-178.72829129 D19=-178.47491936 D20=-178.40346852 D21=-179.12983566 D22=178.80067997 D23=-59.96413347 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-311+G(2d,p)\C12H12Fe1O1\BESSELMAN\ 25-Dec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C12H 12OFe UW-Bootcamp acetylferrocene\\0,1\C,0.2243739169,-0.3274748417,-0 .2419797816\C,0.0259325046,-0.0805744191,1.2407459711\C,1.230687939,0. 0111145459,2.0923713832\C,2.6067574331,-0.0764753344,1.6918664222\C,3. 4116355079,0.0956923499,2.8465879684\C,2.5485986592,0.2956903529,3.963 4453196\C,1.209703559,0.2483969731,3.5044677397\H,0.3150257497,0.37614 43341,4.091355844\H,2.8639531182,0.479088714,4.9787103407\H,4.49020046 69,0.0987415571,2.8711074576\H,2.9705951255,-0.2383267358,0.6897871249 \O,-1.0903994357,0.0172125817,1.7173873924\H,-0.7400618589,-0.28632013 62,-0.7442406272\H,0.9011070392,0.410977981,-0.6782245368\H,0.67144302 03,-1.3131942746,-0.4004222585\C,3.4550877874,3.4370347621,2.294352709 7\C,2.638220348,3.2734393318,1.139907166\C,1.2776254417,3.3579816421,1 .550177127\C,1.2523755616,3.5728578701,2.9559381187\C,2.5988300183,3.6 21998055,3.4160651158\H,2.9146861769,3.7535400074,4.4390526681\H,0.367 6176895,3.6568071207,3.5668392659\H,0.4128349632,3.2499422477,0.914202 7712\H,2.9890824124,3.1008166561,0.1345542255\H,4.5330419566,3.4049963 968,2.3183887897\Fe,2.2191842667,1.7802958207,2.529536286\\Version=ES6 4L-G16RevC.01\State=1-A\HF=-1803.6095523\RMSD=5.479e-09\RMSF=1.246e-05 \Dipole=1.3193656,0.2081013,-0.1856355\Quadrupole=-4.2353992,-3.045613 2,7.2810124,-3.4242778,0.3250204,2.571665\PG=C01 [X(C12H12Fe1O1)]\\@ The archive entry for this job was punched. WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 2 days 12 hours 28 minutes 8.2 seconds. Elapsed time: 0 days 5 hours 2 minutes 44.7 seconds. File lengths (MBytes): RWF= 146 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 18:39:40 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-13362/672914/Gau-24318.chk" ------------------------------------- C12H12OFe UW-Bootcamp acetylferrocene ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2243739169,-0.3274748417,-0.2419797816 C,0,0.0259325046,-0.0805744191,1.2407459711 C,0,1.230687939,0.0111145459,2.0923713832 C,0,2.6067574331,-0.0764753344,1.6918664222 C,0,3.4116355079,0.0956923499,2.8465879684 C,0,2.5485986592,0.2956903529,3.9634453196 C,0,1.209703559,0.2483969731,3.5044677397 H,0,0.3150257497,0.3761443341,4.091355844 H,0,2.8639531182,0.479088714,4.9787103407 H,0,4.4902004669,0.0987415571,2.8711074576 H,0,2.9705951255,-0.2383267358,0.6897871249 O,0,-1.0903994357,0.0172125817,1.7173873924 H,0,-0.7400618589,-0.2863201362,-0.7442406272 H,0,0.9011070392,0.410977981,-0.6782245368 H,0,0.6714430203,-1.3131942746,-0.4004222585 C,0,3.4550877874,3.4370347621,2.2943527097 C,0,2.638220348,3.2734393318,1.139907166 C,0,1.2776254417,3.3579816421,1.550177127 C,0,1.2523755616,3.5728578701,2.9559381187 C,0,2.5988300183,3.621998055,3.4160651158 H,0,2.9146861769,3.7535400074,4.4390526681 H,0,0.3676176895,3.6568071207,3.5668392659 H,0,0.4128349632,3.2499422477,0.9142027712 H,0,2.9890824124,3.1008166561,0.1345542255 H,0,4.5330419566,3.4049963968,2.3183887897 Fe,0,2.2191842667,1.7802958207,2.529536286 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0882 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0925 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4782 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.2178 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4358 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.432 calculate D2E/DX2 analytically ! ! R9 R(3,26) 2.0732 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.418 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0783 calculate D2E/DX2 analytically ! ! R12 R(4,26) 2.0735 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4256 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.0788 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.4162 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.0788 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.0776 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4237 calculate D2E/DX2 analytically ! ! R19 R(16,20) 1.4232 calculate D2E/DX2 analytically ! ! R20 R(16,25) 1.0787 calculate D2E/DX2 analytically ! ! R21 R(16,26) 2.0803 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4236 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0787 calculate D2E/DX2 analytically ! ! R24 R(17,26) 2.0823 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4223 calculate D2E/DX2 analytically ! ! R26 R(18,23) 1.0789 calculate D2E/DX2 analytically ! ! R27 R(18,26) 2.082 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.4238 calculate D2E/DX2 analytically ! ! R29 R(19,22) 1.0784 calculate D2E/DX2 analytically ! ! R30 R(19,26) 2.0808 calculate D2E/DX2 analytically ! ! R31 R(20,21) 1.0787 calculate D2E/DX2 analytically ! ! R32 R(20,26) 2.0789 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 109.2216 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.192 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.9912 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 109.8237 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 109.2354 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.3426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.8291 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 121.0528 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 121.1076 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 128.0681 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 124.5015 calculate D2E/DX2 analytically ! ! A12 A(2,3,26) 124.2637 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 107.4095 calculate D2E/DX2 analytically ! ! A14 A(7,3,26) 69.9809 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 108.0246 calculate D2E/DX2 analytically ! ! A16 A(3,4,11) 126.2808 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 125.6936 calculate D2E/DX2 analytically ! ! A18 A(5,4,26) 70.6345 calculate D2E/DX2 analytically ! ! A19 A(11,4,26) 124.9529 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 108.1424 calculate D2E/DX2 analytically ! ! A21 A(4,5,10) 125.8948 calculate D2E/DX2 analytically ! ! A22 A(6,5,10) 125.9475 calculate D2E/DX2 analytically ! ! A23 A(5,6,7) 108.2865 calculate D2E/DX2 analytically ! ! A24 A(5,6,9) 125.7454 calculate D2E/DX2 analytically ! ! A25 A(7,6,9) 125.9478 calculate D2E/DX2 analytically ! ! A26 A(3,7,6) 108.1353 calculate D2E/DX2 analytically ! ! A27 A(3,7,8) 124.6701 calculate D2E/DX2 analytically ! ! A28 A(6,7,8) 127.1915 calculate D2E/DX2 analytically ! ! A29 A(17,16,20) 107.9891 calculate D2E/DX2 analytically ! ! A30 A(17,16,25) 126.0183 calculate D2E/DX2 analytically ! ! A31 A(20,16,25) 125.9803 calculate D2E/DX2 analytically ! ! A32 A(25,16,26) 124.5776 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 107.9306 calculate D2E/DX2 analytically ! ! A34 A(16,17,24) 125.9808 calculate D2E/DX2 analytically ! ! A35 A(18,17,24) 126.0825 calculate D2E/DX2 analytically ! ! A36 A(24,17,26) 124.9358 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 108.1058 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 126.1745 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 125.6979 calculate D2E/DX2 analytically ! ! A40 A(23,18,26) 124.3254 calculate D2E/DX2 analytically ! ! A41 A(18,19,20) 107.9293 calculate D2E/DX2 analytically ! ! A42 A(18,19,22) 125.8876 calculate D2E/DX2 analytically ! ! A43 A(20,19,22) 126.1644 calculate D2E/DX2 analytically ! ! A44 A(22,19,26) 124.3551 calculate D2E/DX2 analytically ! ! A45 A(16,20,19) 108.0451 calculate D2E/DX2 analytically ! ! A46 A(16,20,21) 125.9531 calculate D2E/DX2 analytically ! ! A47 A(19,20,21) 125.9881 calculate D2E/DX2 analytically ! ! A48 A(21,20,26) 124.4661 calculate D2E/DX2 analytically ! ! A49 A(3,26,17) 124.5499 calculate D2E/DX2 analytically ! ! A50 A(3,26,18) 109.38 calculate D2E/DX2 analytically ! ! A51 A(3,26,19) 123.8356 calculate D2E/DX2 analytically ! ! A52 A(3,26,20) 158.9018 calculate D2E/DX2 analytically ! ! A53 A(4,26,16) 123.8095 calculate D2E/DX2 analytically ! ! A54 A(4,26,17) 109.5657 calculate D2E/DX2 analytically ! ! A55 A(4,26,18) 124.9637 calculate D2E/DX2 analytically ! ! A56 A(4,26,19) 160.2281 calculate D2E/DX2 analytically ! ! A57 A(4,26,20) 158.6581 calculate D2E/DX2 analytically ! ! A58 A(16,26,18) 67.1702 calculate D2E/DX2 analytically ! ! A59 A(16,26,19) 67.2401 calculate D2E/DX2 analytically ! ! A60 A(17,26,19) 67.203 calculate D2E/DX2 analytically ! ! A61 A(17,26,20) 67.2072 calculate D2E/DX2 analytically ! ! A62 A(18,26,20) 67.1621 calculate D2E/DX2 analytically ! ! A63 L(3,26,16,19,-1) 191.0757 calculate D2E/DX2 analytically ! ! A64 L(3,26,16,19,-2) 199.139 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -175.2869 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,12) 5.8828 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -53.9292 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,12) 127.2405 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 64.838 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,12) -113.9924 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 1.4685 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) 179.5915 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,26) 91.5632 calculate D2E/DX2 analytically ! ! D10 D(12,2,3,4) -179.7018 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,7) -1.5788 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,26) -89.6071 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 178.7851 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -0.8604 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) 0.4061 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,11) -179.2394 calculate D2E/DX2 analytically ! ! D17 D(2,3,7,6) -178.8671 calculate D2E/DX2 analytically ! ! D18 D(2,3,7,8) 0.5279 calculate D2E/DX2 analytically ! ! D19 D(4,3,7,6) -0.4157 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,8) 178.9794 calculate D2E/DX2 analytically ! ! D21 D(26,3,7,6) -60.3988 calculate D2E/DX2 analytically ! ! D22 D(26,3,7,8) 118.9962 calculate D2E/DX2 analytically ! ! D23 D(2,3,26,17) -43.314 calculate D2E/DX2 analytically ! ! D24 D(2,3,26,18) -1.3889 calculate D2E/DX2 analytically ! ! D25 D(2,3,26,19) 40.6714 calculate D2E/DX2 analytically ! ! D26 D(2,3,26,20) 75.2385 calculate D2E/DX2 analytically ! ! D27 D(7,3,26,17) -162.0805 calculate D2E/DX2 analytically ! ! D28 D(7,3,26,18) -120.1554 calculate D2E/DX2 analytically ! ! D29 D(7,3,26,19) -78.095 calculate D2E/DX2 analytically ! ! D30 D(7,3,26,20) -43.5279 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -0.2435 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,10) -178.8823 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,6) 179.4047 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,10) 0.7658 calculate D2E/DX2 analytically ! ! D35 D(26,4,5,6) 59.7206 calculate D2E/DX2 analytically ! ! D36 D(26,4,5,10) -118.9182 calculate D2E/DX2 analytically ! ! D37 D(5,4,26,16) 78.4214 calculate D2E/DX2 analytically ! ! D38 D(5,4,26,17) 120.6506 calculate D2E/DX2 analytically ! ! D39 D(5,4,26,18) 162.5948 calculate D2E/DX2 analytically ! ! D40 D(5,4,26,19) -162.4639 calculate D2E/DX2 analytically ! ! D41 D(5,4,26,20) 43.3658 calculate D2E/DX2 analytically ! ! D42 D(11,4,26,16) -42.1668 calculate D2E/DX2 analytically ! ! D43 D(11,4,26,17) 0.0625 calculate D2E/DX2 analytically ! ! D44 D(11,4,26,18) 42.0066 calculate D2E/DX2 analytically ! ! D45 D(11,4,26,19) 76.9479 calculate D2E/DX2 analytically ! ! D46 D(11,4,26,20) -77.2224 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -0.0151 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,9) -178.4487 calculate D2E/DX2 analytically ! ! D49 D(10,5,6,7) 178.6228 calculate D2E/DX2 analytically ! ! D50 D(10,5,6,9) 0.1892 calculate D2E/DX2 analytically ! ! D51 D(5,6,7,3) 0.2687 calculate D2E/DX2 analytically ! ! D52 D(5,6,7,8) -179.1068 calculate D2E/DX2 analytically ! ! D53 D(9,6,7,3) 178.6982 calculate D2E/DX2 analytically ! ! D54 D(9,6,7,8) -0.6772 calculate D2E/DX2 analytically ! ! D55 D(20,16,17,18) 0.016 calculate D2E/DX2 analytically ! ! D56 D(20,16,17,24) -179.1298 calculate D2E/DX2 analytically ! ! D57 D(25,16,17,18) 178.8007 calculate D2E/DX2 analytically ! ! D58 D(25,16,17,24) -0.3451 calculate D2E/DX2 analytically ! ! D59 D(17,16,20,19) 0.0011 calculate D2E/DX2 analytically ! ! D60 D(17,16,20,21) 178.7122 calculate D2E/DX2 analytically ! ! D61 D(25,16,20,19) -178.7842 calculate D2E/DX2 analytically ! ! D62 D(25,16,20,21) -0.0731 calculate D2E/DX2 analytically ! ! D63 D(25,16,26,4) -40.5054 calculate D2E/DX2 analytically ! ! D64 D(25,16,26,18) -158.3057 calculate D2E/DX2 analytically ! ! D65 D(25,16,26,19) 158.1872 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,19) -0.027 calculate D2E/DX2 analytically ! ! D67 D(16,17,18,23) -178.4035 calculate D2E/DX2 analytically ! ! D68 D(24,17,18,19) 179.1177 calculate D2E/DX2 analytically ! ! D69 D(24,17,18,23) 0.7412 calculate D2E/DX2 analytically ! ! D70 D(24,17,26,3) -41.8744 calculate D2E/DX2 analytically ! ! D71 D(24,17,26,4) 0.8321 calculate D2E/DX2 analytically ! ! D72 D(24,17,26,19) -158.2291 calculate D2E/DX2 analytically ! ! D73 D(24,17,26,20) 158.1836 calculate D2E/DX2 analytically ! ! D74 D(17,18,19,20) 0.0277 calculate D2E/DX2 analytically ! ! D75 D(17,18,19,22) -178.4749 calculate D2E/DX2 analytically ! ! D76 D(23,18,19,20) 178.4139 calculate D2E/DX2 analytically ! ! D77 D(23,18,19,22) -0.0887 calculate D2E/DX2 analytically ! ! D78 D(23,18,26,3) -0.2606 calculate D2E/DX2 analytically ! ! D79 D(23,18,26,4) 42.2309 calculate D2E/DX2 analytically ! ! D80 D(23,18,26,16) 158.4828 calculate D2E/DX2 analytically ! ! D81 D(23,18,26,20) -157.9271 calculate D2E/DX2 analytically ! ! D82 D(18,19,20,16) -0.0178 calculate D2E/DX2 analytically ! ! D83 D(18,19,20,21) -178.7283 calculate D2E/DX2 analytically ! ! D84 D(22,19,20,16) 178.4795 calculate D2E/DX2 analytically ! ! D85 D(22,19,20,21) -0.2309 calculate D2E/DX2 analytically ! ! D86 D(22,19,26,3) 40.7477 calculate D2E/DX2 analytically ! ! D87 D(22,19,26,4) 73.5336 calculate D2E/DX2 analytically ! ! D88 D(22,19,26,16) -158.3913 calculate D2E/DX2 analytically ! ! D89 D(22,19,26,17) 158.0618 calculate D2E/DX2 analytically ! ! D90 D(21,20,26,3) 73.4911 calculate D2E/DX2 analytically ! ! D91 D(21,20,26,4) -72.641 calculate D2E/DX2 analytically ! ! D92 D(21,20,26,17) -158.2055 calculate D2E/DX2 analytically ! ! D93 D(21,20,26,18) 158.2552 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 0.224374 -0.327475 -0.241980 2 6 0 0.025933 -0.080574 1.240746 3 6 0 1.230688 0.011115 2.092371 4 6 0 2.606757 -0.076475 1.691866 5 6 0 3.411636 0.095692 2.846588 6 6 0 2.548599 0.295690 3.963445 7 6 0 1.209704 0.248397 3.504468 8 1 0 0.315026 0.376144 4.091356 9 1 0 2.863953 0.479089 4.978710 10 1 0 4.490200 0.098742 2.871107 11 1 0 2.970595 -0.238327 0.689787 12 8 0 -1.090399 0.017213 1.717387 13 1 0 -0.740062 -0.286320 -0.744241 14 1 0 0.901107 0.410978 -0.678225 15 1 0 0.671443 -1.313194 -0.400422 16 6 0 3.455088 3.437035 2.294353 17 6 0 2.638220 3.273439 1.139907 18 6 0 1.277625 3.357982 1.550177 19 6 0 1.252376 3.572858 2.955938 20 6 0 2.598830 3.621998 3.416065 21 1 0 2.914686 3.753540 4.439053 22 1 0 0.367618 3.656807 3.566839 23 1 0 0.412835 3.249942 0.914203 24 1 0 2.989082 3.100817 0.134554 25 1 0 4.533042 3.404996 2.318389 26 26 0 2.219184 1.780296 2.529536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516184 0.000000 3 C 2.564470 1.478211 0.000000 4 C 3.078719 2.619959 1.435842 0.000000 5 C 4.458358 3.751371 2.309227 1.418045 0.000000 6 C 4.845199 3.730752 2.306250 2.302599 1.425553 7 C 3.916423 2.575650 1.432047 2.311455 2.303178 8 H 4.391024 2.901404 2.228816 3.348798 3.349193 9 H 5.905381 4.726517 3.349255 3.343373 2.234479 10 H 5.298136 4.756040 3.352392 2.229051 1.078848 11 H 2.901356 2.999913 2.248720 1.078303 2.226629 12 O 2.384651 1.217763 2.351191 3.698432 4.642152 13 H 1.088162 2.137581 3.466798 4.144858 5.502415 14 H 1.092515 2.165641 2.818637 2.960437 4.338947 15 H 1.093900 2.151620 2.877598 3.106861 4.476236 16 C 5.571537 5.024218 4.089704 3.664343 3.386949 17 C 4.550038 4.252485 3.678464 3.395229 3.689039 18 C 4.231283 3.672349 3.390825 3.685399 4.108188 19 C 5.147433 4.218248 3.665001 4.092659 4.094514 20 C 5.883678 5.006082 4.081967 4.080641 3.663303 21 H 6.767904 5.768405 4.727421 4.723438 4.020293 22 H 5.513812 4.415369 4.026167 4.739902 4.739868 23 H 3.764331 3.368778 3.542170 4.059940 4.761954 24 H 4.420246 4.486108 4.058480 3.559014 4.069945 25 H 6.249116 5.798668 4.740787 4.027871 3.533842 26 Fe 4.012888 3.151852 2.073220 2.073524 2.088145 6 7 8 9 10 6 C 0.000000 7 C 1.416170 0.000000 8 H 2.238679 1.077592 0.000000 9 H 1.078817 2.227813 2.700931 0.000000 10 H 2.236472 3.344428 4.358674 2.689114 0.000000 11 H 3.343665 3.355602 4.358933 4.349818 2.679734 12 O 4.285398 2.921913 2.782046 5.146500 5.699194 13 H 5.772030 4.705213 4.993502 6.806390 6.369824 14 H 4.926725 4.197211 4.805580 5.988181 5.057355 15 H 5.015532 4.239865 4.812169 6.079017 5.222966 16 C 3.670918 4.083325 4.739015 4.037903 3.542359 17 C 4.104557 4.096668 4.743691 4.753500 4.062707 18 C 4.100837 3.673334 4.034296 4.749663 4.763207 19 C 3.665391 3.369680 3.519485 4.032393 4.749757 20 C 3.371420 3.649476 4.025835 3.519947 4.035790 21 H 3.509551 4.008297 4.276205 3.319011 4.277645 22 H 4.026299 3.511447 3.322745 4.280533 5.489951 23 H 4.752575 4.043977 4.285158 5.495983 5.512209 24 H 4.766882 4.760126 5.498245 5.509534 4.330651 25 H 4.038813 4.734499 5.487168 4.292331 3.352410 26 Fe 2.090135 2.077560 2.834915 2.847336 2.846368 11 12 13 14 15 11 H 0.000000 12 O 4.196777 0.000000 13 H 3.978406 2.504891 0.000000 14 H 2.564339 3.140081 1.784382 0.000000 15 H 2.762245 3.059279 1.779052 1.761445 0.000000 16 C 4.039511 5.717476 6.379318 4.951369 6.129859 17 C 3.556063 4.983884 5.256871 3.810098 5.222838 18 C 4.066922 4.098321 4.755665 3.713808 5.098253 19 C 4.755297 4.434548 5.705645 4.829908 5.956185 20 C 4.740560 5.430506 6.612964 5.473219 6.529665 21 H 5.476780 6.116234 7.519587 6.435351 7.356932 22 H 5.497726 4.335082 5.946479 5.370343 6.366505 23 H 4.331342 3.654499 4.072439 3.291497 4.755768 24 H 3.385041 5.353144 5.113853 3.500783 5.014095 25 H 4.285719 6.592524 7.128193 5.579856 6.675717 26 Fe 2.832690 3.836847 4.872951 3.728550 4.533193 16 17 18 19 20 16 C 0.000000 17 C 1.423650 0.000000 18 C 2.302475 1.423618 0.000000 19 C 2.303928 2.303950 1.422313 0.000000 20 C 1.423245 2.303028 2.301483 1.423753 0.000000 21 H 2.234267 3.345339 3.343955 2.235073 1.078690 22 H 3.346639 3.345535 2.232563 1.078445 2.236572 23 H 3.345911 2.236925 1.078888 2.231095 3.343100 24 H 2.234935 1.078720 2.235891 3.346518 3.345481 25 H 1.078698 2.235280 3.345160 3.346254 2.234538 26 Fe 2.080277 2.082340 2.082011 2.080821 2.078926 21 22 23 24 25 21 H 0.000000 22 H 2.694007 0.000000 23 H 4.351717 2.684039 0.000000 24 H 4.354341 4.354513 2.695764 0.000000 25 H 2.690311 4.355777 4.355673 2.691741 0.000000 26 Fe 2.832608 2.832947 2.834089 2.841207 2.835167 26 26 Fe 0.000000 Stoichiometry C12H12FeO Framework group C1[X(C12H12FeO)] Deg. of freedom 72 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 3.039954 -1.021197 -1.048400 2 6 0 2.436753 -0.425477 0.208612 3 6 0 1.382367 0.598321 0.049813 4 6 0 0.813550 1.101816 -1.168622 5 6 0 -0.183402 2.050997 -0.828042 6 6 0 -0.244971 2.139437 0.593432 7 6 0 0.711374 1.246939 1.136009 8 1 0 0.911478 1.061540 2.178502 9 1 0 -0.923629 2.760035 1.157461 10 1 0 -0.803920 2.593886 -1.523844 11 1 0 1.087682 0.808980 -2.169539 12 8 0 2.823914 -0.763935 1.312469 13 1 0 3.734518 -1.812083 -0.772397 14 1 0 2.265393 -1.421421 -1.706782 15 1 0 3.576539 -0.249334 -1.607793 16 6 0 -2.492406 -0.426064 -0.764094 17 6 0 -1.495148 -1.386579 -1.095253 18 6 0 -0.936313 -1.874843 0.119650 19 6 0 -1.585976 -1.217354 1.200678 20 6 0 -2.548377 -0.321680 0.654215 21 1 0 -3.191561 0.337451 1.215850 22 1 0 -1.367551 -1.355457 2.247704 23 1 0 -0.139241 -2.596403 0.209231 24 1 0 -1.204506 -1.680658 -2.091587 25 1 0 -3.086337 0.139141 -1.465078 26 26 0 -0.647485 0.182304 -0.019980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1229593 0.6221290 0.5381625 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 524 symmetry adapted cartesian basis functions of A symmetry. There are 488 symmetry adapted basis functions of A symmetry. 488 basis functions, 746 primitive gaussians, 524 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1253.9184984243 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 488 RedAO= T EigKep= 1.72D-06 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-13362/672914/Gau-24318.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) = -1803.60955226 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 488 NBasis= 488 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 488 NOA= 59 NOB= 59 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.12751384D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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=11111111111111111111111111 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.12D-14 1.23D-09 XBig12= 1.97D+02 5.77D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.12D-14 1.23D-09 XBig12= 5.60D+01 1.10D+00. 78 vectors produced by pass 2 Test12= 3.12D-14 1.23D-09 XBig12= 8.96D-01 1.12D-01. 78 vectors produced by pass 3 Test12= 3.12D-14 1.23D-09 XBig12= 8.42D-03 1.94D-02. 78 vectors produced by pass 4 Test12= 3.12D-14 1.23D-09 XBig12= 5.27D-05 1.11D-03. 78 vectors produced by pass 5 Test12= 3.12D-14 1.23D-09 XBig12= 1.01D-07 2.51D-05. 41 vectors produced by pass 6 Test12= 3.12D-14 1.23D-09 XBig12= 1.37D-10 9.06D-07. 3 vectors produced by pass 7 Test12= 3.12D-14 1.23D-09 XBig12= 1.84D-13 3.04D-08. 1 vectors produced by pass 8 Test12= 3.12D-14 1.23D-09 XBig12= 2.63D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 513 with 81 vectors. Isotropic polarizability for W= 0.000000 151.85 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -256.02708 -29.97135 -25.85860 -25.83969 -25.83909 Alpha occ. eigenvalues -- -19.10514 -10.26064 -10.19179 -10.19042 -10.19020 Alpha occ. eigenvalues -- -10.18916 -10.18753 -10.18713 -10.18684 -10.18663 Alpha occ. eigenvalues -- -10.18578 -10.18531 -10.17282 -3.40961 -2.21330 Alpha occ. eigenvalues -- -2.17004 -2.16882 -1.03904 -0.90505 -0.89001 Alpha occ. eigenvalues -- -0.76526 -0.72795 -0.72336 -0.72297 -0.71770 Alpha occ. eigenvalues -- -0.60445 -0.56109 -0.55512 -0.55285 -0.54992 Alpha occ. eigenvalues -- -0.53918 -0.49616 -0.45223 -0.44666 -0.43795 Alpha occ. eigenvalues -- -0.42207 -0.42113 -0.41587 -0.41386 -0.39956 Alpha occ. eigenvalues -- -0.39267 -0.39124 -0.39005 -0.37987 -0.37932 Alpha occ. eigenvalues -- -0.35853 -0.28381 -0.28271 -0.26362 -0.26126 Alpha occ. eigenvalues -- -0.25680 -0.24274 -0.21510 -0.21455 Alpha virt. eigenvalues -- -0.04897 -0.02636 -0.01665 -0.01502 0.00636 Alpha virt. eigenvalues -- 0.01439 0.01684 0.02935 0.03013 0.03740 Alpha virt. eigenvalues -- 0.03823 0.04088 0.04125 0.04250 0.04764 Alpha virt. eigenvalues -- 0.05371 0.06452 0.06496 0.06833 0.06942 Alpha virt. eigenvalues -- 0.07533 0.07715 0.08197 0.08624 0.09442 Alpha virt. eigenvalues -- 0.10508 0.10743 0.11158 0.11792 0.12038 Alpha virt. eigenvalues -- 0.12969 0.13075 0.13217 0.13956 0.14508 Alpha virt. eigenvalues -- 0.15612 0.15639 0.16014 0.16435 0.16688 Alpha virt. eigenvalues -- 0.17030 0.17263 0.17368 0.17846 0.17936 Alpha virt. eigenvalues -- 0.18607 0.18840 0.18997 0.19483 0.20180 Alpha virt. eigenvalues -- 0.20598 0.20974 0.21215 0.21441 0.21648 Alpha virt. eigenvalues -- 0.22162 0.22439 0.22679 0.23166 0.23549 Alpha virt. eigenvalues -- 0.24019 0.24150 0.24780 0.25175 0.25406 Alpha virt. eigenvalues -- 0.25616 0.26351 0.27104 0.27383 0.28270 Alpha virt. eigenvalues -- 0.28823 0.29443 0.30318 0.30396 0.30980 Alpha virt. eigenvalues -- 0.32072 0.32476 0.32908 0.34335 0.35434 Alpha virt. eigenvalues -- 0.36523 0.36923 0.37547 0.37784 0.38689 Alpha virt. eigenvalues -- 0.39701 0.40883 0.41351 0.42614 0.42858 Alpha virt. eigenvalues -- 0.43154 0.44022 0.45566 0.45792 0.46600 Alpha virt. eigenvalues -- 0.48253 0.48540 0.50626 0.51544 0.52472 Alpha virt. eigenvalues -- 0.53346 0.55006 0.55643 0.56266 0.57361 Alpha virt. eigenvalues -- 0.58006 0.58419 0.59600 0.60061 0.60689 Alpha virt. eigenvalues -- 0.61247 0.61462 0.62144 0.62742 0.63025 Alpha virt. eigenvalues -- 0.63409 0.64093 0.64274 0.64826 0.65123 Alpha virt. eigenvalues -- 0.65299 0.66239 0.66312 0.67648 0.68224 Alpha virt. eigenvalues -- 0.68437 0.69052 0.69185 0.69889 0.69980 Alpha virt. eigenvalues -- 0.70357 0.71415 0.71569 0.72005 0.73110 Alpha virt. eigenvalues -- 0.74063 0.74527 0.74701 0.75334 0.75863 Alpha virt. eigenvalues -- 0.77152 0.77998 0.78603 0.80905 0.81879 Alpha virt. eigenvalues -- 0.83916 0.85296 0.85422 0.85745 0.87541 Alpha virt. eigenvalues -- 0.90167 0.90311 0.92269 0.92818 0.95648 Alpha virt. eigenvalues -- 0.96295 0.97961 0.98910 0.99077 1.01196 Alpha virt. eigenvalues -- 1.03783 1.05515 1.05670 1.06745 1.08667 Alpha virt. eigenvalues -- 1.08728 1.10610 1.10822 1.13691 1.13929 Alpha virt. eigenvalues -- 1.14973 1.17007 1.17360 1.18518 1.19390 Alpha virt. eigenvalues -- 1.20038 1.22136 1.22755 1.23937 1.24104 Alpha virt. eigenvalues -- 1.26499 1.27725 1.27891 1.28488 1.29086 Alpha virt. eigenvalues -- 1.29735 1.29776 1.30337 1.30763 1.32401 Alpha virt. eigenvalues -- 1.34201 1.35909 1.36913 1.38551 1.39217 Alpha virt. eigenvalues -- 1.40249 1.40880 1.41028 1.41549 1.41793 Alpha virt. eigenvalues -- 1.42432 1.43031 1.44285 1.44517 1.45369 Alpha virt. eigenvalues -- 1.45862 1.47131 1.47980 1.49798 1.50101 Alpha virt. eigenvalues -- 1.51082 1.51898 1.53913 1.54667 1.56634 Alpha virt. eigenvalues -- 1.57316 1.60056 1.61103 1.62179 1.65783 Alpha virt. eigenvalues -- 1.65882 1.71094 1.72308 1.75294 1.76470 Alpha virt. eigenvalues -- 1.77795 1.77907 1.79867 1.82642 1.84321 Alpha virt. eigenvalues -- 1.85448 1.86656 1.87846 1.88367 1.90453 Alpha virt. eigenvalues -- 1.97084 1.98982 2.00957 2.01747 2.04696 Alpha virt. eigenvalues -- 2.07504 2.08033 2.10191 2.10269 2.10679 Alpha virt. eigenvalues -- 2.10866 2.12625 2.13511 2.14907 2.15442 Alpha virt. eigenvalues -- 2.18723 2.20087 2.21685 2.24297 2.25407 Alpha virt. eigenvalues -- 2.27489 2.29575 2.31731 2.32937 2.37935 Alpha virt. eigenvalues -- 2.39504 2.43220 2.47461 2.48004 2.49401 Alpha virt. eigenvalues -- 2.49922 2.50149 2.51104 2.53616 2.60593 Alpha virt. eigenvalues -- 2.61990 2.64337 2.65760 2.66945 2.67541 Alpha virt. eigenvalues -- 2.72423 2.73333 2.74711 2.75778 2.81522 Alpha virt. eigenvalues -- 2.83637 2.84048 2.85614 2.86617 2.88631 Alpha virt. eigenvalues -- 2.92211 2.96044 2.96804 2.98314 2.98617 Alpha virt. eigenvalues -- 2.99980 3.01741 3.03998 3.06127 3.06561 Alpha virt. eigenvalues -- 3.07696 3.09568 3.11149 3.12960 3.13449 Alpha virt. eigenvalues -- 3.15771 3.18070 3.18350 3.21399 3.21941 Alpha virt. eigenvalues -- 3.23409 3.24182 3.25600 3.26608 3.29289 Alpha virt. eigenvalues -- 3.31109 3.34603 3.36311 3.37326 3.40520 Alpha virt. eigenvalues -- 3.41504 3.42576 3.45036 3.47477 3.48697 Alpha virt. eigenvalues -- 3.50013 3.50924 3.52329 3.53337 3.54952 Alpha virt. eigenvalues -- 3.55362 3.55907 3.56334 3.57351 3.58343 Alpha virt. eigenvalues -- 3.59161 3.61639 3.62052 3.62619 3.62968 Alpha virt. eigenvalues -- 3.63912 3.64600 3.64853 3.65080 3.66000 Alpha virt. eigenvalues -- 3.67408 3.68008 3.69738 3.70374 3.71086 Alpha virt. eigenvalues -- 3.72867 3.74479 3.75165 3.75692 3.76658 Alpha virt. eigenvalues -- 3.76870 3.77505 3.78568 3.79924 3.82102 Alpha virt. eigenvalues -- 3.87060 3.88384 3.89924 3.90970 3.91228 Alpha virt. eigenvalues -- 3.92206 3.95464 3.97415 3.97996 4.01829 Alpha virt. eigenvalues -- 4.03271 4.06455 4.11503 4.14468 4.14589 Alpha virt. eigenvalues -- 4.18522 4.20183 4.21932 4.26055 4.30849 Alpha virt. eigenvalues -- 4.37482 4.44900 4.54914 4.56536 4.58325 Alpha virt. eigenvalues -- 4.65471 4.75556 4.77721 4.77842 4.84762 Alpha virt. eigenvalues -- 5.09878 5.10838 5.12070 5.41586 6.01835 Alpha virt. eigenvalues -- 6.02782 6.07023 6.09846 6.12699 6.14012 Alpha virt. eigenvalues -- 6.30992 6.36324 6.36655 6.37251 6.38128 Alpha virt. eigenvalues -- 6.49898 6.50991 6.84484 6.89498 7.07321 Alpha virt. eigenvalues -- 7.25918 7.30706 8.52136 8.56457 9.05933 Alpha virt. eigenvalues -- 23.90288 23.91589 23.97535 23.99542 23.99797 Alpha virt. eigenvalues -- 24.01918 24.04175 24.14523 24.22286 24.22752 Alpha virt. eigenvalues -- 24.29951 24.32901 26.91563 34.28035 34.31536 Alpha virt. eigenvalues -- 34.75065 50.06571 147.76699 777.60610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.515747 -0.173301 0.289703 -0.059250 0.025029 -0.022092 2 C -0.173301 5.722464 -0.708286 0.212864 0.091618 -0.261320 3 C 0.289703 -0.708286 8.022351 -0.248236 0.103675 0.361276 4 C -0.059250 0.212864 -0.248236 8.364972 -0.809151 0.866456 5 C 0.025029 0.091618 0.103675 -0.809151 6.803350 -0.512963 6 C -0.022092 -0.261320 0.361276 0.866456 -0.512963 7.056850 7 C -0.173033 0.560800 -0.715285 -1.704316 1.004986 -1.196880 8 H -0.000006 -0.021894 -0.092613 -0.001013 0.019165 -0.066467 9 H 0.000369 -0.003099 0.023563 0.004137 -0.075003 0.472487 10 H 0.000626 -0.002332 0.026637 -0.096375 0.477753 -0.082605 11 H -0.005228 0.000245 -0.070148 0.472129 -0.054982 0.017687 12 O -0.021706 0.368155 0.084275 -0.058947 0.020645 -0.019846 13 H 0.439213 -0.045819 -0.023529 0.005724 0.000527 -0.000147 14 H 0.412446 -0.051743 0.036379 -0.019931 0.002602 -0.003785 15 H 0.404117 -0.056370 0.008504 0.000646 -0.000931 0.000721 16 C -0.033677 -0.023706 -0.289124 0.117716 -0.169818 0.275938 17 C 0.045802 0.019536 0.101462 0.090889 0.102234 -0.237291 18 C -0.051604 0.172739 -0.566685 0.144954 -0.077363 -0.094737 19 C -0.023704 0.039027 0.012124 -0.108038 -0.208197 0.065035 20 C 0.017942 -0.053166 -0.130741 -0.269003 0.095787 -0.035935 21 H 0.000059 -0.000339 0.000088 0.000349 0.002308 -0.011393 22 H 0.000061 -0.001843 0.004962 -0.001621 -0.000657 0.004975 23 H -0.004015 0.001937 -0.006256 -0.005502 0.000298 -0.003636 24 H -0.000424 -0.002017 0.002432 -0.013339 0.005836 0.000527 25 H 0.000202 -0.000616 0.000925 0.004650 -0.012468 0.003050 26 Fe -0.054271 -0.020647 -0.867819 -0.371143 -0.484454 -0.295368 7 8 9 10 11 12 1 C -0.173033 -0.000006 0.000369 0.000626 -0.005228 -0.021706 2 C 0.560800 -0.021894 -0.003099 -0.002332 0.000245 0.368155 3 C -0.715285 -0.092613 0.023563 0.026637 -0.070148 0.084275 4 C -1.704316 -0.001013 0.004137 -0.096375 0.472129 -0.058947 5 C 1.004986 0.019165 -0.075003 0.477753 -0.054982 0.020645 6 C -1.196880 -0.066467 0.472487 -0.082605 0.017687 -0.019846 7 C 9.636464 0.512052 -0.080392 0.009780 -0.006924 -0.048314 8 H 0.512052 0.515468 -0.001204 -0.000030 -0.000027 0.003584 9 H -0.080392 -0.001204 0.545412 -0.000739 -0.000005 0.000208 10 H 0.009780 -0.000030 -0.000739 0.546096 -0.000664 0.000025 11 H -0.006924 -0.000027 -0.000005 -0.000664 0.548950 -0.000176 12 O -0.048314 0.003584 0.000208 0.000025 -0.000176 8.169500 13 H 0.002877 -0.000008 -0.000001 0.000000 -0.000004 0.003734 14 H 0.004873 -0.000003 0.000000 0.000002 -0.001205 0.003956 15 H 0.010545 0.000019 -0.000001 -0.000003 -0.000426 0.000802 16 C -0.522037 0.000750 0.004864 -0.015519 0.001342 -0.000789 17 C -0.243975 -0.003498 -0.000805 0.006063 -0.011275 0.000228 18 C 0.252461 0.006828 -0.001903 -0.001462 0.000825 -0.018603 19 C 0.060681 -0.016831 0.004287 -0.000749 -0.000843 -0.005590 20 C -0.069280 0.001452 -0.017632 0.006231 -0.001302 -0.000023 21 H 0.004766 0.000054 0.000901 0.000050 0.000011 -0.000003 22 H -0.012483 0.000809 0.000005 0.000008 0.000007 -0.000088 23 H 0.013583 0.000006 0.000012 0.000010 0.000051 0.000377 24 H -0.001611 0.000010 0.000008 0.000024 0.000719 0.000029 25 H 0.000903 0.000007 0.000032 0.000864 0.000053 0.000001 26 Fe -0.939472 0.020442 0.019923 0.023227 0.010705 -0.015805 13 14 15 16 17 18 1 C 0.439213 0.412446 0.404117 -0.033677 0.045802 -0.051604 2 C -0.045819 -0.051743 -0.056370 -0.023706 0.019536 0.172739 3 C -0.023529 0.036379 0.008504 -0.289124 0.101462 -0.566685 4 C 0.005724 -0.019931 0.000646 0.117716 0.090889 0.144954 5 C 0.000527 0.002602 -0.000931 -0.169818 0.102234 -0.077363 6 C -0.000147 -0.003785 0.000721 0.275938 -0.237291 -0.094737 7 C 0.002877 0.004873 0.010545 -0.522037 -0.243975 0.252461 8 H -0.000008 -0.000003 0.000019 0.000750 -0.003498 0.006828 9 H -0.000001 0.000000 -0.000001 0.004864 -0.000805 -0.001903 10 H 0.000000 0.000002 -0.000003 -0.015519 0.006063 -0.001462 11 H -0.000004 -0.001205 -0.000426 0.001342 -0.011275 0.000825 12 O 0.003734 0.003956 0.000802 -0.000789 0.000228 -0.018603 13 H 0.515442 -0.024061 -0.022128 -0.000087 0.000127 0.000978 14 H -0.024061 0.551540 -0.032334 -0.002738 0.008841 -0.007901 15 H -0.022128 -0.032334 0.539341 0.001162 -0.002475 0.000484 16 C -0.000087 -0.002738 0.001162 6.672300 0.242382 -0.077086 17 C 0.000127 0.008841 -0.002475 0.242382 6.183247 0.463600 18 C 0.000978 -0.007901 0.000484 -0.077086 0.463600 5.780593 19 C -0.001206 0.001221 0.000645 -0.097046 -0.184534 0.535551 20 C 0.000188 -0.000395 -0.000615 0.565295 -0.037674 -0.032747 21 H 0.000000 -0.000000 0.000000 -0.075773 0.008264 0.012461 22 H 0.000002 0.000002 -0.000000 0.010327 0.012915 -0.058598 23 H 0.000028 0.000202 0.000011 0.004915 -0.065926 0.446108 24 H 0.000006 -0.000038 0.000016 -0.070276 0.450296 -0.066321 25 H 0.000000 0.000002 -0.000000 0.453797 -0.070811 0.011172 26 Fe -0.000334 -0.012885 0.004183 -0.719913 -0.622207 -0.557917 19 20 21 22 23 24 1 C -0.023704 0.017942 0.000059 0.000061 -0.004015 -0.000424 2 C 0.039027 -0.053166 -0.000339 -0.001843 0.001937 -0.002017 3 C 0.012124 -0.130741 0.000088 0.004962 -0.006256 0.002432 4 C -0.108038 -0.269003 0.000349 -0.001621 -0.005502 -0.013339 5 C -0.208197 0.095787 0.002308 -0.000657 0.000298 0.005836 6 C 0.065035 -0.035935 -0.011393 0.004975 -0.003636 0.000527 7 C 0.060681 -0.069280 0.004766 -0.012483 0.013583 -0.001611 8 H -0.016831 0.001452 0.000054 0.000809 0.000006 0.000010 9 H 0.004287 -0.017632 0.000901 0.000005 0.000012 0.000008 10 H -0.000749 0.006231 0.000050 0.000008 0.000010 0.000024 11 H -0.000843 -0.001302 0.000011 0.000007 0.000051 0.000719 12 O -0.005590 -0.000023 -0.000003 -0.000088 0.000377 0.000029 13 H -0.001206 0.000188 0.000000 0.000002 0.000028 0.000006 14 H 0.001221 -0.000395 -0.000000 0.000002 0.000202 -0.000038 15 H 0.000645 -0.000615 0.000000 -0.000000 0.000011 0.000016 16 C -0.097046 0.565295 -0.075773 0.010327 0.004915 -0.070276 17 C -0.184534 -0.037674 0.008264 0.012915 -0.065926 0.450296 18 C 0.535551 -0.032747 0.012461 -0.058598 0.446108 -0.066321 19 C 6.022878 0.418181 -0.073951 0.450816 -0.055126 0.008545 20 C 0.418181 6.274682 0.455421 -0.071199 0.009941 0.013949 21 H -0.073951 0.455421 0.549203 -0.001021 -0.000053 -0.000064 22 H 0.450816 -0.071199 -0.001021 0.541050 -0.001198 -0.000050 23 H -0.055126 0.009941 -0.000053 -0.001198 0.536298 -0.001480 24 H 0.008545 0.013949 -0.000064 -0.000050 -0.001480 0.551702 25 H 0.010561 -0.076543 -0.001010 -0.000066 -0.000054 -0.000969 26 Fe -0.624708 -0.788221 0.032534 0.020531 0.022891 0.027345 25 26 1 C 0.000202 -0.054271 2 C -0.000616 -0.020647 3 C 0.000925 -0.867819 4 C 0.004650 -0.371143 5 C -0.012468 -0.484454 6 C 0.003050 -0.295368 7 C 0.000903 -0.939472 8 H 0.000007 0.020442 9 H 0.000032 0.019923 10 H 0.000864 0.023227 11 H 0.000053 0.010705 12 O 0.000001 -0.015805 13 H 0.000000 -0.000334 14 H 0.000002 -0.012885 15 H -0.000000 0.004183 16 C 0.453797 -0.719913 17 C -0.070811 -0.622207 18 C 0.011172 -0.557917 19 C 0.010561 -0.624708 20 C -0.076543 -0.788221 21 H -0.001010 0.032534 22 H -0.000066 0.020531 23 H -0.000054 0.022891 24 H -0.000969 0.027345 25 H 0.549770 0.030305 26 Fe 0.030305 30.663210 Mulliken charges: 1 1 C -0.529005 2 C 0.237115 3 C 0.640370 4 C -0.519621 5 C -0.349823 6 C -0.280536 7 C -0.360763 8 H 0.122949 9 H 0.104576 10 H 0.103082 11 H 0.100486 12 O -0.465630 13 H 0.148479 14 H 0.134954 15 H 0.144089 16 C -0.253199 17 C -0.255414 18 C -0.215824 19 C -0.229027 20 C -0.274592 21 H 0.097139 22 H 0.102355 23 H 0.106580 24 H 0.095146 25 H 0.096246 26 Fe 1.499869 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.101482 2 C 0.237115 3 C 0.640370 4 C -0.419135 5 C -0.246741 6 C -0.175960 7 C -0.237814 12 O -0.465630 16 C -0.156953 17 C -0.160268 18 C -0.109244 19 C -0.126672 20 C -0.177453 26 Fe 1.499869 APT charges: 1 1 C -0.102240 2 C 0.988793 3 C -0.258271 4 C 0.092746 5 C 0.019568 6 C 0.015615 7 C 0.087410 8 H 0.063879 9 H 0.037617 10 H 0.035872 11 H 0.043190 12 O -0.744338 13 H 0.016397 14 H 0.010194 15 H 0.016031 16 C 0.034984 17 C 0.022206 18 C 0.049634 19 C 0.021119 20 C 0.035136 21 H 0.041706 22 H 0.047805 23 H 0.046086 24 H 0.040946 25 H 0.040576 26 Fe -0.702660 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059618 2 C 0.988793 3 C -0.258271 4 C 0.135936 5 C 0.055440 6 C 0.053233 7 C 0.151289 12 O -0.744338 16 C 0.075560 17 C 0.063151 18 C 0.095719 19 C 0.068924 20 C 0.076842 26 Fe -0.702660 Electronic spatial extent (au): = 2385.6219 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1187 Y= 1.0332 Z= -2.4884 Tot= 3.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.0332 YY= -90.6337 ZZ= -87.4338 XY= -3.3315 XZ= -8.2854 YZ= 2.7022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6663 YY= 0.7332 ZZ= 3.9331 XY= -3.3315 XZ= -8.2854 YZ= 2.7022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.8423 YYY= 1.3238 ZZZ= -1.1633 XYY= -4.0782 XXY= 17.9638 XXZ= -24.1127 XZZ= -15.5677 YZZ= 5.1284 YYZ= -0.4180 XYZ= 7.0823 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1851.9375 YYYY= -911.6072 ZZZZ= -532.0022 XXXY= -37.7835 XXXZ= -64.6515 YYYX= -59.9721 YYYZ= 1.0485 ZZZX= -4.7273 ZZZY= 1.6732 XXYY= -472.4721 XXZZ= -410.9456 YYZZ= -235.2662 XXYZ= 19.8785 YYXZ= -1.7491 ZZXY= 2.5882 N-N= 1.253918498424D+03 E-N=-6.771981317117D+03 KE= 1.800142756212D+03 Exact polarizability: 172.004 3.254 148.168 0.461 -0.868 135.378 Approx polarizability: 268.485 12.431 252.961 8.097 -5.597 239.675 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0028 0.0022 0.0036 2.6020 6.4299 16.2229 Low frequencies --- 30.0904 63.7425 74.1125 Diagonal vibrational polarizability: 36.7333578 23.0797136 8.4258733 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 -- 29.8792 63.7336 74.1113 Red. masses -- 3.6428 3.8985 6.2015 Frc consts -- 0.0019 0.0093 0.0201 IR Inten -- 0.2141 4.4189 0.6788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.10 0.26 0.24 -0.01 0.21 0.11 0.00 2 6 0.00 -0.01 -0.07 0.00 -0.02 -0.02 0.17 0.07 0.00 3 6 0.00 -0.00 -0.01 -0.00 -0.02 -0.03 0.02 -0.09 0.01 4 6 -0.02 0.04 0.02 0.00 -0.03 -0.03 0.01 -0.09 0.01 5 6 -0.02 0.03 0.07 0.01 -0.02 -0.04 0.02 -0.08 0.01 6 6 0.01 -0.02 0.08 0.01 0.00 -0.04 0.02 -0.08 0.01 7 6 0.02 -0.04 0.03 0.00 -0.01 -0.03 0.02 -0.09 0.01 8 1 0.04 -0.07 0.02 0.00 0.00 -0.03 0.03 -0.08 0.01 9 1 0.02 -0.04 0.11 0.02 0.02 -0.05 0.03 -0.08 0.02 10 1 -0.03 0.05 0.10 0.01 -0.03 -0.05 0.02 -0.08 0.01 11 1 -0.04 0.07 0.01 -0.00 -0.04 -0.03 0.01 -0.09 0.01 12 8 0.03 -0.05 -0.09 -0.19 -0.20 -0.01 0.29 0.19 -0.00 13 1 -0.02 0.03 -0.15 0.27 0.24 -0.03 0.36 0.24 0.00 14 1 -0.05 0.05 -0.09 0.41 0.30 -0.22 0.24 -0.06 0.06 15 1 -0.05 0.06 -0.09 0.30 0.38 0.22 0.04 0.18 -0.06 16 6 0.09 -0.08 -0.15 -0.03 -0.00 0.05 -0.07 0.13 -0.02 17 6 0.14 -0.11 0.07 -0.05 -0.02 0.05 -0.16 0.03 -0.02 18 6 -0.01 0.01 0.19 -0.02 0.00 0.05 -0.23 -0.04 -0.01 19 6 -0.14 0.12 0.04 0.01 0.04 0.05 -0.18 0.02 -0.02 20 6 -0.08 0.06 -0.16 0.00 0.03 0.05 -0.08 0.12 -0.02 21 1 -0.16 0.11 -0.31 0.02 0.06 0.04 -0.02 0.18 -0.03 22 1 -0.27 0.23 0.09 0.03 0.07 0.05 -0.22 -0.02 -0.01 23 1 -0.01 0.03 0.37 -0.02 0.00 0.05 -0.31 -0.13 -0.01 24 1 0.27 -0.21 0.14 -0.07 -0.05 0.05 -0.18 0.01 -0.02 25 1 0.18 -0.16 -0.28 -0.04 -0.02 0.05 0.00 0.20 -0.03 26 26 -0.00 0.00 0.02 -0.01 -0.00 -0.01 -0.03 -0.06 0.01 4 5 6 A A A Frequencies -- 119.2809 163.1137 187.1018 Red. masses -- 1.0415 4.3649 4.8894 Frc consts -- 0.0087 0.0684 0.1008 IR Inten -- 0.0373 0.6248 3.2640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.03 0.01 -0.01 -0.14 0.07 -0.04 2 6 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.03 0.07 0.01 3 6 0.00 0.00 -0.01 -0.00 -0.01 -0.03 0.06 0.15 0.04 4 6 -0.01 0.00 -0.00 -0.11 -0.15 -0.04 0.02 0.04 0.01 5 6 -0.01 0.00 0.00 -0.06 -0.09 -0.07 -0.12 -0.09 -0.04 6 6 -0.00 -0.01 0.00 0.08 0.09 -0.07 -0.15 -0.05 -0.04 7 6 0.00 -0.00 -0.00 0.11 0.14 -0.05 -0.03 0.10 0.01 8 1 0.01 -0.01 -0.00 0.21 0.27 -0.05 -0.04 0.16 0.02 9 1 -0.00 -0.01 0.01 0.16 0.19 -0.08 -0.26 -0.14 -0.08 10 1 -0.01 0.00 0.01 -0.12 -0.17 -0.07 -0.20 -0.23 -0.07 11 1 -0.01 0.01 -0.01 -0.22 -0.29 -0.03 0.07 0.04 0.02 12 8 0.02 0.03 -0.00 -0.02 -0.02 -0.02 -0.08 -0.05 -0.01 13 1 -0.40 -0.37 -0.01 0.01 -0.01 -0.01 -0.17 0.02 -0.11 14 1 -0.00 0.49 -0.29 0.05 0.04 -0.06 -0.22 0.12 0.02 15 1 0.50 -0.11 0.34 0.07 0.02 0.03 -0.14 0.04 -0.08 16 6 -0.00 0.00 0.00 0.07 0.07 -0.05 0.12 0.16 -0.01 17 6 -0.01 -0.00 0.00 0.13 0.13 -0.06 -0.03 -0.00 -0.00 18 6 -0.01 -0.00 0.00 0.01 0.00 -0.05 -0.13 -0.11 0.00 19 6 -0.01 0.00 0.00 -0.12 -0.14 -0.05 -0.05 -0.02 -0.00 20 6 -0.00 0.00 0.00 -0.08 -0.10 -0.05 0.11 0.15 -0.01 21 1 0.00 0.01 -0.00 -0.16 -0.19 -0.04 0.22 0.25 -0.01 22 1 -0.01 0.00 0.00 -0.24 -0.26 -0.04 -0.09 -0.07 0.00 23 1 -0.01 -0.01 0.00 0.02 0.01 -0.05 -0.26 -0.24 0.01 24 1 -0.01 -0.01 0.00 0.26 0.26 -0.06 -0.06 -0.04 0.00 25 1 -0.00 0.00 -0.00 0.14 0.14 -0.05 0.24 0.27 -0.01 26 26 -0.00 -0.00 -0.00 -0.01 0.02 0.13 0.12 -0.09 0.02 7 8 9 A A A Frequencies -- 194.6596 289.0278 333.6268 Red. masses -- 3.9123 5.5330 4.1651 Frc consts -- 0.0873 0.2723 0.2731 IR Inten -- 3.4109 0.1459 0.4386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.15 -0.10 0.05 -0.03 0.01 -0.14 0.16 -0.01 2 6 0.01 -0.02 0.06 -0.02 -0.07 -0.00 -0.12 -0.03 0.06 3 6 -0.02 -0.03 0.17 -0.10 -0.13 0.01 -0.13 -0.15 -0.01 4 6 0.12 -0.09 0.08 -0.12 -0.14 0.00 -0.13 -0.14 -0.02 5 6 0.12 -0.04 -0.11 -0.16 -0.16 -0.01 0.06 0.03 0.05 6 6 -0.03 0.06 -0.12 -0.17 -0.16 0.00 0.19 0.08 0.05 7 6 -0.12 0.06 0.06 -0.14 -0.14 0.01 0.06 -0.04 0.01 8 1 -0.26 0.15 0.10 -0.17 -0.16 0.02 0.12 -0.05 -0.01 9 1 -0.07 0.13 -0.24 -0.21 -0.20 0.00 0.30 0.18 0.07 10 1 0.23 -0.07 -0.22 -0.19 -0.20 -0.01 0.07 0.12 0.11 11 1 0.23 -0.17 0.14 -0.14 -0.17 0.01 -0.22 -0.18 -0.03 12 8 0.17 -0.12 -0.03 0.07 -0.01 -0.01 -0.06 0.12 0.09 13 1 -0.16 0.07 -0.31 0.07 -0.00 0.03 -0.06 0.16 -0.24 14 1 -0.22 0.31 -0.10 0.10 -0.05 -0.05 -0.16 0.25 -0.05 15 1 -0.16 0.22 -0.01 0.05 0.01 0.06 -0.25 0.33 0.11 16 6 -0.03 -0.03 0.01 0.10 0.13 -0.01 0.06 0.01 -0.03 17 6 0.00 0.00 0.00 0.14 0.16 -0.01 -0.02 -0.07 -0.02 18 6 0.03 0.02 -0.00 0.16 0.17 -0.00 -0.01 -0.06 -0.03 19 6 0.01 0.00 0.00 0.13 0.16 0.00 0.09 0.03 -0.03 20 6 -0.03 -0.04 0.01 0.10 0.13 0.00 0.12 0.08 -0.03 21 1 -0.05 -0.06 0.01 0.11 0.14 -0.00 0.18 0.14 -0.03 22 1 0.02 0.01 0.00 0.17 0.20 0.00 0.13 0.06 -0.03 23 1 0.06 0.05 -0.00 0.21 0.23 -0.00 -0.04 -0.09 -0.03 24 1 0.01 0.01 0.00 0.18 0.20 -0.01 -0.05 -0.12 -0.02 25 1 -0.06 -0.06 0.01 0.11 0.14 -0.01 0.09 0.02 -0.04 26 26 -0.03 0.02 0.00 -0.02 0.02 -0.00 0.01 -0.03 -0.02 10 11 12 A A A Frequencies -- 352.1665 388.9022 445.2667 Red. masses -- 4.6583 4.4720 7.5886 Frc consts -- 0.3404 0.3985 0.8864 IR Inten -- 0.2185 0.2577 10.9412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.13 -0.11 0.04 0.06 -0.06 -0.08 2 6 0.08 0.01 0.07 -0.02 -0.05 -0.04 -0.07 0.07 -0.15 3 6 0.11 0.09 0.05 -0.10 -0.02 0.07 -0.03 0.02 0.04 4 6 -0.09 -0.08 0.05 -0.10 0.01 0.06 0.13 0.01 0.06 5 6 -0.18 -0.14 0.07 -0.05 0.10 0.01 0.16 0.01 -0.04 6 6 0.02 0.01 0.08 -0.04 0.17 -0.01 0.01 0.03 -0.06 7 6 0.19 0.17 0.03 -0.11 0.11 0.04 -0.09 -0.02 0.07 8 1 0.28 0.24 0.03 -0.16 0.18 0.06 -0.09 0.08 0.08 9 1 0.04 -0.02 0.13 -0.01 0.23 -0.03 0.00 0.12 -0.16 10 1 -0.29 -0.24 0.10 -0.01 0.11 -0.02 0.21 -0.01 -0.11 11 1 -0.16 -0.13 0.04 -0.12 -0.03 0.06 0.20 -0.05 0.10 12 8 0.07 -0.12 0.04 0.12 -0.09 -0.10 -0.15 0.14 -0.11 13 1 -0.04 -0.04 -0.03 0.13 -0.03 0.29 0.01 -0.02 0.17 14 1 -0.09 0.05 0.09 0.29 -0.26 -0.06 0.17 -0.18 -0.13 15 1 -0.03 -0.01 -0.01 0.20 -0.16 0.05 0.17 -0.17 -0.12 16 6 -0.15 -0.12 -0.06 0.11 0.01 -0.04 -0.12 -0.09 -0.09 17 6 -0.13 -0.08 -0.06 -0.03 -0.15 -0.02 -0.11 -0.04 -0.09 18 6 0.03 0.07 -0.08 -0.07 -0.17 -0.03 0.07 0.12 -0.11 19 6 0.10 0.15 -0.07 0.08 -0.04 -0.03 0.14 0.20 -0.08 20 6 -0.02 0.03 -0.08 0.17 0.08 -0.03 0.01 0.09 -0.11 21 1 -0.02 0.05 -0.10 0.23 0.14 -0.03 0.02 0.14 -0.15 22 1 0.17 0.23 -0.07 0.11 -0.06 -0.04 0.18 0.26 -0.08 23 1 0.06 0.10 -0.10 -0.13 -0.23 -0.04 0.11 0.15 -0.16 24 1 -0.21 -0.14 -0.07 -0.06 -0.21 -0.01 -0.12 0.00 -0.11 25 1 -0.23 -0.21 -0.07 0.15 0.02 -0.06 -0.09 -0.07 -0.11 26 26 0.00 0.01 -0.01 -0.04 0.04 0.02 -0.00 -0.12 0.18 13 14 15 A A A Frequencies -- 454.8478 475.6958 521.1959 Red. masses -- 8.6839 8.2998 6.1174 Frc consts -- 1.0585 1.1066 0.9791 IR Inten -- 11.3731 40.7269 13.8298 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.03 -0.04 0.03 -0.07 -0.06 0.05 0.10 2 6 -0.11 -0.08 -0.04 0.12 0.05 0.00 0.08 -0.08 0.15 3 6 -0.09 -0.11 0.00 0.16 0.05 -0.07 -0.01 -0.04 -0.19 4 6 -0.05 -0.09 -0.02 0.18 -0.00 -0.04 -0.08 0.18 -0.18 5 6 -0.02 -0.05 -0.03 0.04 -0.16 -0.05 -0.00 0.23 -0.06 6 6 -0.08 -0.07 -0.01 -0.04 -0.24 -0.01 -0.09 -0.02 -0.08 7 6 -0.13 -0.13 0.03 0.09 -0.14 -0.04 -0.05 -0.08 -0.20 8 1 -0.21 -0.20 0.04 0.16 -0.21 -0.07 0.03 -0.10 -0.22 9 1 -0.19 -0.15 -0.05 -0.03 -0.24 -0.00 -0.06 -0.07 0.01 10 1 -0.11 -0.16 -0.04 0.06 -0.17 -0.08 -0.04 0.26 -0.01 11 1 -0.13 -0.21 -0.01 0.18 -0.05 -0.02 -0.26 0.29 -0.27 12 8 -0.02 0.09 -0.02 -0.11 0.06 0.08 0.16 -0.15 0.12 13 1 0.09 0.07 -0.02 -0.09 -0.09 -0.28 -0.00 -0.01 -0.21 14 1 0.14 -0.04 -0.15 -0.25 0.17 0.09 -0.20 0.21 0.17 15 1 -0.02 0.11 0.10 -0.08 -0.01 -0.16 -0.19 0.17 0.13 16 6 -0.13 -0.14 -0.01 0.12 -0.01 -0.06 -0.04 -0.03 -0.04 17 6 -0.14 -0.10 -0.01 -0.02 -0.16 -0.02 -0.05 -0.03 -0.03 18 6 -0.08 -0.04 -0.04 -0.06 -0.17 -0.04 0.02 0.03 -0.05 19 6 -0.05 -0.02 -0.04 0.10 -0.06 -0.04 0.04 0.06 -0.03 20 6 -0.08 -0.08 -0.05 0.18 0.07 -0.03 -0.00 0.03 -0.04 21 1 -0.19 -0.18 -0.05 0.15 0.04 -0.02 -0.02 0.03 -0.07 22 1 -0.15 -0.12 -0.04 0.13 -0.10 -0.05 0.01 0.03 -0.03 23 1 -0.18 -0.15 -0.05 -0.04 -0.16 -0.07 0.01 0.02 -0.07 24 1 -0.24 -0.19 -0.01 0.02 -0.17 -0.00 -0.03 0.02 -0.04 25 1 -0.23 -0.25 -0.02 0.13 -0.05 -0.09 0.01 0.00 -0.05 26 26 0.24 0.20 0.06 -0.15 0.16 0.09 0.02 -0.03 0.12 16 17 18 A A A Frequencies -- 552.1246 604.1998 606.7656 Red. masses -- 3.2698 4.0882 4.1761 Frc consts -- 0.5873 0.8793 0.9059 IR Inten -- 0.5011 0.3080 0.0477 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.00 0.01 0.02 0.00 -0.00 -0.00 2 6 0.21 0.22 -0.00 -0.02 0.03 -0.01 0.02 0.01 0.00 3 6 0.05 0.06 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 4 6 -0.14 -0.14 0.00 -0.11 -0.13 0.00 0.02 0.03 -0.00 5 6 0.02 0.05 0.01 0.18 0.15 0.00 -0.05 -0.04 -0.00 6 6 0.06 0.08 -0.01 -0.15 -0.16 0.01 0.05 0.05 -0.00 7 6 -0.15 -0.14 0.01 0.10 0.09 0.01 -0.04 -0.03 -0.00 8 1 -0.22 -0.21 0.01 0.17 0.13 0.01 -0.05 -0.04 0.00 9 1 0.09 0.13 -0.03 -0.25 -0.26 -0.01 0.07 0.07 0.00 10 1 0.02 0.07 0.03 0.27 0.25 -0.01 -0.08 -0.07 0.00 11 1 -0.21 -0.21 0.00 -0.17 -0.22 0.01 0.04 0.06 -0.01 12 8 -0.07 -0.07 0.01 -0.01 -0.00 -0.03 -0.00 -0.00 0.01 13 1 -0.22 -0.19 0.03 -0.02 0.02 0.10 -0.01 -0.02 -0.02 14 1 -0.31 0.07 0.33 0.03 -0.03 0.01 -0.03 0.01 0.02 15 1 0.12 -0.35 -0.39 0.03 -0.03 0.00 0.00 -0.02 -0.03 16 6 0.00 0.00 0.00 0.15 0.16 -0.01 0.00 0.02 0.01 17 6 -0.01 -0.01 0.00 -0.10 -0.12 0.01 0.13 0.12 -0.00 18 6 0.01 0.01 0.00 0.02 0.02 -0.01 -0.22 -0.22 0.00 19 6 -0.01 -0.01 0.00 0.06 0.08 0.00 0.22 0.23 0.00 20 6 0.00 -0.00 0.00 -0.13 -0.15 0.01 -0.15 -0.15 -0.01 21 1 0.00 0.00 0.00 -0.21 -0.24 0.02 -0.24 -0.22 -0.03 22 1 -0.02 -0.02 0.00 0.10 0.14 0.00 0.35 0.35 -0.01 23 1 0.02 0.03 0.00 0.03 0.03 -0.03 -0.34 -0.35 -0.01 24 1 -0.02 -0.02 0.00 -0.15 -0.19 0.02 0.22 0.17 0.01 25 1 -0.00 -0.00 0.00 0.23 0.25 -0.00 -0.01 0.04 0.04 26 26 0.02 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 19 20 21 A A A Frequencies -- 607.3275 625.3480 675.8718 Red. masses -- 4.2442 3.8020 3.7247 Frc consts -- 0.9223 0.8760 1.0025 IR Inten -- 0.3030 13.8728 2.2074 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.12 0.11 0.27 -0.01 -0.05 -0.04 2 6 0.01 -0.03 0.01 -0.16 0.14 -0.03 -0.11 -0.15 0.01 3 6 -0.01 -0.03 -0.01 -0.01 0.08 -0.04 0.28 0.29 -0.01 4 6 0.10 0.12 0.00 0.04 -0.01 -0.08 -0.08 -0.10 0.01 5 6 -0.16 -0.13 -0.00 0.02 -0.08 -0.02 0.01 0.04 0.01 6 6 0.13 0.14 -0.01 0.10 -0.05 0.01 0.03 0.06 -0.01 7 6 -0.08 -0.08 -0.01 0.02 -0.10 0.01 -0.09 -0.11 -0.00 8 1 -0.14 -0.10 -0.00 0.09 -0.21 -0.03 -0.25 -0.28 -0.01 9 1 0.21 0.22 0.01 0.13 -0.01 -0.00 0.02 0.06 -0.02 10 1 -0.23 -0.21 0.00 -0.03 -0.06 0.04 0.01 0.04 0.02 11 1 0.15 0.18 -0.00 0.08 -0.05 -0.06 -0.19 -0.21 0.02 12 8 0.00 0.01 0.03 0.08 -0.08 -0.18 0.04 0.05 0.03 13 1 0.03 -0.02 -0.09 -0.17 0.22 0.70 0.22 0.13 -0.13 14 1 -0.01 0.03 -0.02 0.09 -0.09 0.14 0.28 -0.06 -0.36 15 1 -0.02 0.03 0.01 0.04 -0.01 0.25 -0.12 0.31 0.35 16 6 0.17 0.19 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.17 -0.18 0.02 -0.00 -0.01 0.00 0.00 0.00 -0.01 18 6 0.10 0.10 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 6 0.01 0.03 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 20 6 -0.11 -0.13 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 -0.17 -0.21 0.03 -0.01 -0.01 -0.00 0.01 0.02 -0.00 22 1 -0.01 0.05 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 23 1 0.15 0.15 -0.04 0.01 0.01 -0.01 -0.00 0.00 -0.00 24 1 -0.24 -0.27 0.02 0.01 0.00 0.00 0.01 0.01 -0.00 25 1 0.28 0.29 -0.02 0.00 -0.00 -0.01 0.02 0.02 0.00 26 26 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.02 -0.01 0.00 22 23 24 A A A Frequencies -- 821.8616 832.4368 838.2283 Red. masses -- 1.2132 1.1992 1.1588 Frc consts -- 0.4828 0.4896 0.4797 IR Inten -- 6.9987 37.7026 17.7877 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 0.01 0.01 -0.00 -0.01 -0.01 0.00 4 6 -0.05 -0.05 -0.01 0.00 0.01 0.01 0.01 0.01 -0.01 5 6 -0.04 -0.04 -0.00 -0.03 -0.03 -0.00 0.02 0.02 0.00 6 6 0.01 0.01 -0.00 -0.04 -0.04 0.00 0.02 0.02 0.00 7 6 0.03 0.03 -0.01 -0.02 -0.02 -0.00 -0.00 0.00 0.01 8 1 -0.19 -0.19 -0.00 0.15 0.15 -0.01 -0.02 -0.02 0.01 9 1 -0.05 -0.06 -0.00 0.30 0.32 0.01 -0.15 -0.16 -0.01 10 1 0.27 0.31 -0.01 0.21 0.23 -0.02 -0.19 -0.20 0.02 11 1 0.39 0.41 -0.02 -0.02 -0.02 0.01 -0.07 -0.07 -0.01 12 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 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 0.01 -0.01 -0.01 15 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.02 -0.01 -0.00 17 6 -0.04 -0.04 0.01 0.01 0.01 -0.01 -0.04 -0.04 0.01 18 6 0.01 -0.00 -0.00 0.02 0.02 -0.00 -0.04 -0.06 0.00 19 6 0.03 0.03 0.00 -0.02 -0.02 0.01 -0.03 -0.03 -0.01 20 6 0.01 0.02 0.00 -0.05 -0.06 0.00 -0.02 -0.00 0.00 21 1 -0.08 -0.07 0.00 0.43 0.43 -0.03 0.11 0.12 0.01 22 1 -0.22 -0.23 0.02 0.17 0.18 -0.01 0.29 0.31 -0.03 23 1 -0.01 -0.02 -0.01 -0.08 -0.09 0.00 0.38 0.40 -0.00 24 1 0.28 0.32 -0.00 -0.03 -0.05 -0.01 0.35 0.39 -0.01 25 1 0.25 0.24 -0.01 0.31 0.32 0.00 0.16 0.16 -0.02 26 26 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 25 26 27 A A A Frequencies -- 847.7878 849.3833 853.2592 Red. masses -- 1.2776 3.9606 4.6429 Frc consts -- 0.5410 1.6835 1.9916 IR Inten -- 16.1678 1.3132 0.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 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 0.02 0.00 0.01 0.07 0.01 -0.03 0.00 4 6 0.03 0.05 0.02 -0.07 0.06 0.05 0.00 -0.01 0.04 5 6 0.01 0.04 -0.02 -0.11 0.05 -0.11 -0.01 0.00 0.00 6 6 0.04 0.01 -0.01 0.08 -0.10 -0.10 0.00 0.02 -0.01 7 6 0.02 -0.00 0.02 0.04 -0.07 0.07 0.02 0.01 -0.04 8 1 -0.09 -0.10 0.02 0.05 0.17 0.11 -0.11 -0.12 -0.03 9 1 -0.16 -0.23 0.01 0.19 -0.04 -0.04 -0.07 -0.10 0.03 10 1 -0.26 -0.25 -0.01 0.08 0.34 -0.05 0.04 0.01 -0.04 11 1 -0.27 -0.33 0.05 0.09 0.03 0.11 0.04 0.03 0.04 12 8 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 13 1 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 0.01 0.02 14 1 -0.01 0.00 0.02 0.02 -0.01 -0.02 -0.01 0.01 0.02 15 1 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.01 0.01 16 6 -0.02 -0.07 0.03 0.13 -0.09 0.18 0.12 -0.11 -0.04 17 6 0.01 -0.03 -0.02 0.10 -0.08 -0.10 0.02 -0.02 -0.28 18 6 0.03 0.04 -0.01 -0.02 -0.03 -0.10 -0.26 0.20 -0.03 19 6 0.03 0.05 -0.01 -0.11 0.06 -0.13 -0.01 0.01 0.28 20 6 -0.03 0.00 0.03 -0.11 0.16 0.15 0.11 -0.11 0.06 21 1 0.07 0.11 0.01 -0.37 -0.03 0.08 -0.01 0.08 -0.30 22 1 -0.24 -0.30 -0.00 0.26 0.09 -0.20 0.18 -0.16 0.23 23 1 -0.25 -0.27 0.05 0.14 0.18 0.21 -0.04 0.46 -0.05 24 1 0.05 0.05 -0.03 -0.17 -0.01 -0.21 0.12 -0.26 -0.18 25 1 0.38 0.33 0.02 0.09 -0.23 0.11 -0.04 0.10 0.28 26 26 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 856.7299 865.2501 888.0373 Red. masses -- 1.2246 5.0437 1.3402 Frc consts -- 0.5296 2.2248 0.6227 IR Inten -- 7.1352 0.0215 1.1111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.03 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 3 6 0.01 0.01 0.00 0.01 -0.01 -0.13 -0.01 0.04 0.01 4 6 0.03 0.03 0.01 0.10 -0.12 -0.10 -0.05 -0.05 -0.06 5 6 -0.00 -0.00 0.01 0.16 -0.13 0.21 0.05 0.04 -0.00 6 6 -0.05 -0.04 0.01 -0.18 0.16 0.18 0.03 -0.02 -0.01 7 6 -0.04 -0.03 0.00 -0.10 0.09 -0.13 -0.05 -0.06 0.06 8 1 0.28 0.31 0.00 0.08 -0.13 -0.21 0.41 0.42 0.06 9 1 0.34 0.37 0.01 -0.12 0.34 0.05 -0.03 -0.02 -0.07 10 1 0.03 0.04 0.01 0.10 -0.37 0.09 -0.37 -0.32 0.09 11 1 -0.23 -0.24 0.02 -0.02 0.16 -0.21 0.40 0.40 -0.07 12 8 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.02 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.02 0.00 -0.01 14 1 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.04 -0.04 -0.06 15 1 0.00 -0.00 0.00 -0.02 0.02 0.02 0.02 -0.01 -0.01 16 6 -0.01 -0.00 -0.00 0.09 -0.09 0.14 0.01 -0.01 -0.00 17 6 -0.04 -0.03 -0.00 0.07 -0.07 -0.08 0.00 -0.01 -0.01 18 6 -0.03 -0.00 0.01 0.00 -0.00 -0.08 0.00 0.03 -0.00 19 6 0.03 0.03 0.02 -0.06 0.06 -0.09 0.00 0.01 0.01 20 6 0.05 0.03 -0.00 -0.10 0.10 0.12 0.00 -0.01 0.01 21 1 -0.26 -0.28 0.01 -0.21 0.05 0.05 0.05 0.05 -0.01 22 1 -0.23 -0.23 0.04 0.08 -0.08 -0.14 -0.03 -0.07 0.01 23 1 0.08 0.11 0.01 -0.02 -0.00 0.18 -0.13 -0.11 0.00 24 1 0.28 0.29 -0.00 -0.10 0.02 -0.16 0.04 -0.01 -0.00 25 1 0.01 0.05 0.03 0.22 -0.03 0.08 0.03 0.03 0.01 26 26 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 31 32 33 A A A Frequencies -- 905.4890 905.9214 912.0323 Red. masses -- 2.5199 1.3739 1.2354 Frc consts -- 1.2173 0.6643 0.6055 IR Inten -- 18.8901 4.4445 0.2121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.10 -0.01 0.01 0.04 -0.00 0.00 0.01 2 6 0.04 -0.04 -0.08 0.02 -0.01 -0.03 0.00 -0.00 -0.01 3 6 0.08 -0.07 0.01 0.03 -0.02 -0.01 0.01 -0.01 0.01 4 6 -0.02 -0.04 0.22 0.00 -0.02 0.07 -0.02 -0.01 0.02 5 6 -0.02 0.08 0.00 -0.02 0.01 0.01 0.01 0.02 -0.01 6 6 -0.05 0.03 -0.04 0.00 0.04 -0.01 -0.01 -0.01 -0.01 7 6 0.02 -0.05 -0.16 -0.02 -0.03 -0.05 0.01 -0.00 -0.02 8 1 0.08 0.10 -0.15 0.19 0.21 -0.05 -0.04 -0.03 -0.01 9 1 0.12 0.00 0.20 -0.12 -0.16 0.07 0.12 0.10 0.03 10 1 -0.10 -0.31 -0.23 0.06 -0.01 -0.07 -0.11 -0.14 -0.03 11 1 0.21 0.17 0.23 0.06 0.05 0.07 0.09 0.09 0.02 12 8 -0.03 0.03 -0.06 -0.01 0.01 -0.02 -0.00 0.00 -0.00 13 1 -0.00 0.02 0.00 0.01 0.01 -0.01 0.00 0.01 0.01 14 1 -0.09 0.12 0.12 -0.03 0.05 0.04 0.00 0.00 -0.00 15 1 -0.11 0.10 0.13 -0.05 0.05 0.06 -0.01 0.01 0.02 16 6 0.04 0.03 0.01 -0.06 -0.04 -0.02 -0.03 0.00 0.01 17 6 -0.03 -0.04 0.01 0.02 0.05 0.01 0.04 0.04 0.02 18 6 0.03 0.01 -0.01 0.00 -0.01 0.02 -0.04 -0.08 0.00 19 6 -0.00 0.02 -0.02 -0.01 -0.04 0.00 0.05 0.04 -0.02 20 6 -0.03 -0.02 0.01 0.05 0.04 -0.02 -0.03 -0.01 -0.01 21 1 0.20 0.20 0.02 -0.35 -0.40 0.02 0.15 0.14 0.01 22 1 -0.06 -0.04 -0.01 0.20 0.22 -0.01 -0.36 -0.36 0.01 23 1 -0.14 -0.17 0.02 0.03 0.02 -0.01 0.45 0.46 -0.00 24 1 0.24 0.29 -0.01 -0.24 -0.25 0.03 -0.29 -0.30 0.02 25 1 -0.23 -0.27 -0.01 0.38 0.41 -0.03 0.09 0.10 -0.01 26 26 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 917.0368 963.5336 1019.9630 Red. masses -- 1.2193 1.9658 1.5149 Frc consts -- 0.6041 1.0753 0.9286 IR Inten -- 0.4156 14.1453 5.6667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 -0.04 0.16 0.01 -0.00 0.00 2 6 -0.00 0.00 0.00 0.08 -0.07 -0.10 -0.01 -0.01 0.00 3 6 -0.01 -0.00 0.02 0.01 -0.00 -0.01 -0.01 0.01 -0.00 4 6 -0.03 -0.00 -0.00 -0.02 0.01 -0.06 -0.00 -0.00 -0.00 5 6 0.03 0.05 -0.02 0.03 -0.02 0.01 -0.00 0.00 -0.02 6 6 -0.04 -0.07 -0.01 0.01 -0.02 -0.02 -0.01 0.01 0.01 7 6 0.06 0.04 0.01 -0.02 0.03 0.14 0.01 -0.01 0.01 8 1 -0.36 -0.36 0.01 -0.17 0.14 0.19 0.09 -0.09 -0.02 9 1 0.41 0.42 -0.00 -0.06 0.13 -0.26 -0.03 0.00 -0.01 10 1 -0.31 -0.31 0.01 -0.05 0.04 0.13 0.01 -0.02 -0.05 11 1 0.12 0.12 0.01 -0.10 0.09 -0.11 0.05 -0.02 0.02 12 8 0.00 0.00 0.00 -0.03 0.03 -0.08 0.00 -0.00 -0.00 13 1 -0.01 0.00 0.02 0.14 -0.14 -0.42 -0.00 -0.02 -0.03 14 1 0.00 -0.01 -0.00 -0.26 0.35 0.27 -0.02 0.02 0.03 15 1 0.02 -0.02 -0.02 -0.31 0.25 0.22 -0.00 -0.01 -0.02 16 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.07 17 6 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.10 18 6 0.01 0.01 0.00 -0.00 0.00 0.00 0.06 -0.07 0.04 19 6 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.05 0.05 -0.01 20 6 0.02 0.02 -0.00 0.00 -0.00 0.00 0.08 -0.06 -0.06 21 1 -0.17 -0.17 -0.00 0.01 0.00 0.00 0.07 -0.06 -0.09 22 1 0.16 0.18 -0.00 -0.01 -0.03 0.00 -0.40 0.40 0.10 23 1 -0.08 -0.09 -0.01 0.01 0.02 0.02 0.05 -0.06 0.34 24 1 -0.02 -0.02 0.00 0.01 -0.00 -0.00 -0.23 0.20 -0.23 25 1 0.10 0.11 -0.00 -0.00 0.01 0.01 -0.23 0.24 0.45 26 26 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1021.6899 1038.3837 1042.2304 Red. masses -- 1.5099 1.5159 1.8452 Frc consts -- 0.9286 0.9630 1.1809 IR Inten -- 7.0697 12.7489 3.4441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.05 -0.03 0.02 -0.11 -0.12 -0.00 2 6 0.00 0.00 0.00 -0.03 -0.00 0.01 0.14 0.15 0.00 3 6 0.01 -0.01 -0.00 -0.07 0.06 -0.01 -0.05 -0.03 -0.00 4 6 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 5 6 0.00 -0.01 0.01 -0.02 0.02 -0.10 0.00 -0.00 -0.02 6 6 0.00 -0.00 -0.01 -0.06 0.07 0.06 -0.01 0.01 0.01 7 6 0.00 0.00 -0.00 0.05 -0.04 0.07 0.01 0.00 0.01 8 1 -0.03 -0.01 0.00 0.55 -0.52 -0.11 0.05 -0.08 -0.01 9 1 -0.01 0.01 -0.03 -0.10 0.13 -0.03 0.00 0.02 0.02 10 1 0.03 0.00 -0.01 0.13 -0.10 -0.33 0.04 -0.01 -0.06 11 1 -0.04 0.05 -0.02 0.18 -0.17 0.11 0.00 -0.04 0.01 12 8 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.03 0.00 13 1 -0.01 0.01 0.03 0.05 -0.11 -0.23 0.28 0.21 -0.05 14 1 0.02 -0.02 -0.02 -0.10 0.11 0.10 0.32 -0.06 -0.51 15 1 0.01 -0.01 0.00 -0.08 0.02 -0.04 -0.14 0.32 0.54 16 6 -0.08 0.06 -0.05 -0.00 0.00 -0.01 0.00 -0.00 0.01 17 6 0.05 -0.06 -0.05 0.00 -0.00 0.01 0.00 -0.00 -0.00 18 6 -0.04 0.05 0.05 -0.02 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.00 0.01 -0.11 0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 0.03 -0.02 0.05 -0.01 0.01 0.01 0.00 -0.00 -0.00 21 1 0.24 -0.22 0.52 -0.01 -0.02 0.04 -0.01 0.00 -0.02 22 1 0.09 -0.06 -0.15 0.06 -0.06 -0.02 -0.01 0.02 0.00 23 1 -0.08 0.08 0.47 0.01 0.04 -0.06 -0.02 -0.02 -0.01 24 1 0.35 -0.33 0.11 0.07 -0.06 0.05 0.00 -0.00 -0.00 25 1 -0.17 0.16 0.09 0.02 -0.04 -0.07 -0.01 0.02 0.03 26 26 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 1053.9574 1068.7393 1074.2422 Red. masses -- 1.4169 1.2102 1.2006 Frc consts -- 0.9273 0.8145 0.8163 IR Inten -- 11.2870 2.0198 0.3562 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 3 6 -0.03 0.03 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.07 -0.07 -0.07 0.03 -0.02 0.02 -0.01 0.01 0.00 5 6 -0.04 0.06 -0.04 -0.02 0.02 0.05 0.00 -0.00 -0.01 6 6 0.01 -0.02 0.07 -0.01 0.00 -0.05 -0.00 0.00 0.00 7 6 -0.05 0.04 -0.04 0.02 -0.01 -0.03 0.00 -0.00 0.01 8 1 -0.17 0.16 0.00 0.13 -0.14 -0.07 0.01 -0.01 0.01 9 1 0.22 -0.18 0.51 -0.13 0.12 -0.33 -0.00 0.01 -0.00 10 1 -0.17 0.19 0.16 -0.21 0.21 0.38 0.05 -0.05 -0.08 11 1 0.46 -0.41 0.13 0.18 -0.18 0.11 -0.05 0.05 -0.02 12 8 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 1 0.05 -0.07 -0.18 0.00 0.01 0.00 -0.00 0.01 0.02 14 1 -0.06 0.08 0.05 0.01 -0.01 -0.02 0.01 -0.01 -0.01 15 1 -0.07 0.05 0.02 0.00 0.01 0.02 0.01 -0.00 0.00 16 6 -0.00 0.01 -0.00 0.02 -0.03 -0.04 0.01 0.00 -0.03 17 6 -0.00 -0.00 -0.01 -0.02 0.03 -0.02 -0.05 0.03 -0.02 18 6 -0.01 0.01 0.01 -0.01 -0.00 0.01 -0.00 0.01 0.08 19 6 0.01 -0.00 -0.01 -0.01 0.02 0.01 0.05 -0.04 -0.01 20 6 -0.00 -0.00 -0.00 0.02 -0.02 0.04 -0.01 -0.01 -0.02 21 1 0.00 -0.00 0.01 0.16 -0.14 0.35 -0.06 0.06 -0.16 22 1 0.06 -0.04 -0.03 -0.15 0.14 0.06 0.36 -0.36 -0.11 23 1 -0.00 0.02 0.10 0.00 0.02 0.05 -0.04 0.04 0.63 24 1 -0.01 -0.01 -0.01 -0.21 0.18 -0.12 -0.32 0.31 -0.18 25 1 -0.02 -0.00 0.01 0.20 -0.20 -0.33 0.07 -0.08 -0.15 26 26 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 1077.6371 1131.9606 1134.9113 Red. masses -- 1.2033 5.6642 3.4744 Frc consts -- 0.8233 4.2761 2.6367 IR Inten -- 1.4997 10.4324 25.1130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.03 0.02 -0.00 -0.12 0.12 -0.01 2 6 -0.00 0.00 0.00 0.03 -0.03 -0.02 0.15 -0.15 -0.10 3 6 0.01 0.00 -0.00 0.02 -0.02 -0.00 0.13 -0.11 -0.01 4 6 -0.02 0.01 -0.03 0.01 -0.01 -0.03 0.05 -0.05 -0.12 5 6 0.02 -0.02 -0.05 -0.02 0.02 -0.02 -0.09 0.09 -0.10 6 6 0.01 -0.00 0.05 -0.02 0.02 0.02 -0.10 0.10 0.09 7 6 -0.02 0.01 0.03 0.01 -0.00 0.03 0.03 -0.02 0.16 8 1 -0.14 0.14 0.08 0.01 0.01 0.04 0.05 0.00 0.18 9 1 0.14 -0.12 0.34 -0.02 0.03 0.01 -0.13 0.17 0.02 10 1 0.21 -0.20 -0.36 -0.01 0.03 -0.02 -0.11 0.14 -0.07 11 1 -0.16 0.16 -0.11 0.04 -0.02 -0.02 0.18 -0.13 -0.08 12 8 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.03 0.03 0.04 13 1 0.00 -0.01 -0.01 -0.04 0.05 0.13 -0.22 0.24 0.61 14 1 -0.00 0.01 0.00 0.02 -0.05 -0.01 0.09 -0.23 -0.02 15 1 -0.01 0.00 -0.00 0.04 -0.02 0.01 0.21 -0.08 0.05 16 6 0.02 -0.03 -0.04 -0.17 0.14 -0.19 0.02 -0.02 0.02 17 6 -0.01 0.02 -0.02 0.07 -0.09 -0.27 -0.01 0.01 0.03 18 6 -0.01 0.00 -0.01 0.20 -0.20 0.02 -0.03 0.02 -0.01 19 6 -0.02 0.03 0.02 0.05 -0.05 0.28 -0.01 0.01 -0.03 20 6 0.02 -0.02 0.05 -0.18 0.17 0.15 0.02 -0.02 -0.02 21 1 0.17 -0.15 0.37 -0.23 0.16 0.18 0.02 -0.02 -0.02 22 1 -0.21 0.20 0.08 0.01 -0.07 0.32 -0.01 0.01 -0.04 23 1 -0.01 0.01 -0.04 0.20 -0.26 -0.00 -0.02 0.04 -0.02 24 1 -0.16 0.14 -0.10 0.06 -0.13 -0.30 0.01 0.00 0.05 25 1 0.19 -0.19 -0.31 -0.22 0.13 -0.21 0.02 -0.02 0.03 26 26 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 46 47 48 A A A Frequencies -- 1242.0918 1290.9847 1298.0796 Red. masses -- 1.5978 1.2786 3.5677 Frc consts -- 1.4524 1.2556 3.5420 IR Inten -- 0.8588 0.0297 109.1884 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.05 -0.05 0.02 2 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.18 0.18 0.11 3 6 0.03 -0.02 0.19 -0.00 0.00 -0.00 0.15 -0.14 0.02 4 6 0.06 -0.05 -0.05 -0.00 0.00 0.00 0.10 -0.08 -0.06 5 6 -0.00 -0.00 -0.05 0.00 -0.00 -0.00 -0.11 0.11 0.02 6 6 -0.03 0.03 -0.05 0.00 -0.00 -0.00 -0.10 0.09 0.01 7 6 -0.03 0.02 -0.02 -0.00 0.00 -0.00 0.15 -0.13 0.03 8 1 0.34 -0.31 -0.15 0.00 -0.00 -0.00 -0.34 0.34 0.23 9 1 0.15 -0.13 0.34 0.00 -0.00 0.00 -0.20 0.18 -0.18 10 1 -0.20 0.21 0.28 0.00 -0.00 0.00 -0.01 0.02 -0.17 11 1 -0.40 0.37 -0.30 0.00 -0.00 0.00 -0.12 0.11 -0.20 12 8 -0.02 0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.05 13 1 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.12 -0.13 -0.40 14 1 -0.02 0.04 0.01 -0.00 -0.00 0.00 0.10 0.10 -0.15 15 1 -0.04 0.03 0.01 0.00 0.00 0.00 -0.11 -0.07 -0.18 16 6 -0.00 0.00 -0.00 -0.03 0.03 0.05 -0.00 -0.00 -0.01 17 6 0.00 0.00 0.00 -0.05 0.04 -0.03 -0.00 0.01 0.00 18 6 0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.01 -0.01 -0.00 19 6 -0.00 0.00 0.00 0.05 -0.05 -0.02 -0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.03 -0.02 0.06 0.00 -0.00 0.01 21 1 -0.00 0.00 -0.01 -0.17 0.15 -0.38 -0.02 0.01 -0.03 22 1 0.01 -0.00 -0.00 -0.31 0.30 0.10 -0.00 0.00 -0.00 23 1 -0.00 -0.00 0.02 -0.02 0.03 0.44 -0.01 -0.02 0.02 24 1 -0.01 0.00 -0.00 0.30 -0.28 0.17 0.00 -0.01 0.01 25 1 -0.00 0.00 -0.00 0.20 -0.20 -0.34 -0.00 0.01 0.00 26 26 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 49 50 51 A A A Frequencies -- 1362.6527 1379.1222 1383.9318 Red. masses -- 4.0441 3.6406 2.2772 Frc consts -- 4.4242 4.0798 2.5697 IR Inten -- 6.6662 4.0150 15.1734 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 0.03 -0.02 -0.07 0.06 -0.05 -0.11 2 6 0.04 -0.04 -0.02 0.01 -0.01 0.00 -0.02 0.02 0.02 3 6 -0.03 0.03 0.31 -0.06 0.04 -0.02 -0.00 -0.00 0.03 4 6 -0.12 0.13 -0.19 0.05 -0.04 -0.02 0.01 -0.01 -0.02 5 6 0.04 -0.06 0.06 -0.04 0.04 0.10 -0.02 0.02 0.01 6 6 -0.03 0.05 0.06 -0.02 0.01 -0.10 0.00 -0.00 0.01 7 6 0.11 -0.13 -0.18 0.03 -0.02 0.04 0.02 -0.02 -0.02 8 1 -0.22 0.25 -0.06 -0.01 -0.01 0.05 -0.05 0.05 -0.00 9 1 -0.17 0.12 -0.18 0.11 -0.08 0.14 -0.04 0.04 -0.08 10 1 0.20 -0.14 -0.14 0.11 -0.10 -0.14 0.03 -0.03 -0.06 11 1 0.31 -0.33 0.05 -0.02 -0.00 -0.05 -0.00 -0.00 -0.03 12 8 -0.02 0.02 -0.02 0.00 -0.00 0.01 0.00 -0.00 -0.01 13 1 -0.04 0.01 0.19 -0.05 0.03 0.28 -0.08 0.02 0.41 14 1 -0.18 0.01 0.19 -0.22 0.03 0.21 -0.36 0.07 0.33 15 1 -0.02 0.17 0.20 -0.02 0.21 0.23 -0.08 0.36 0.35 16 6 -0.05 0.03 -0.01 0.09 -0.10 -0.21 0.05 -0.03 0.06 17 6 0.05 -0.04 0.06 -0.12 0.14 0.03 -0.06 0.04 -0.10 18 6 0.00 -0.01 -0.10 0.08 -0.10 0.02 -0.02 0.03 0.16 19 6 -0.05 0.04 0.05 -0.11 0.12 -0.07 0.11 -0.11 -0.06 20 6 0.05 -0.03 -0.00 0.06 -0.06 0.22 -0.09 0.07 -0.06 21 1 0.00 -0.02 -0.07 -0.15 0.16 -0.27 0.03 0.00 0.18 22 1 0.10 -0.08 0.00 0.11 -0.15 -0.16 -0.18 0.16 0.03 23 1 -0.00 0.02 0.15 0.13 -0.06 -0.01 -0.02 -0.00 -0.23 24 1 -0.10 0.08 -0.02 0.11 -0.14 0.19 0.14 -0.10 -0.01 25 1 0.01 0.01 -0.07 -0.18 0.19 0.25 0.04 -0.07 0.06 26 26 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 52 53 54 A A A Frequencies -- 1386.9718 1404.6218 1439.3554 Red. masses -- 2.3904 3.8994 2.8606 Frc consts -- 2.7093 4.5328 3.4917 IR Inten -- 21.6828 37.6928 3.7152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.11 0.04 -0.03 -0.04 0.01 -0.00 -0.02 2 6 0.04 -0.04 -0.03 -0.06 0.06 0.03 -0.02 0.02 0.01 3 6 -0.00 0.01 0.10 0.11 -0.09 -0.01 -0.00 0.00 -0.08 4 6 -0.06 0.06 -0.05 -0.06 0.05 0.09 -0.09 0.09 0.06 5 6 0.03 -0.03 -0.00 0.07 -0.06 -0.27 0.15 -0.15 -0.08 6 6 -0.00 0.01 0.03 0.06 -0.05 0.28 -0.15 0.15 -0.09 7 6 0.01 -0.02 -0.06 -0.08 0.06 -0.08 0.12 -0.11 0.07 8 1 -0.01 0.03 -0.05 -0.04 0.08 -0.10 -0.16 0.15 0.19 9 1 -0.04 0.03 -0.04 -0.27 0.23 -0.40 0.10 -0.11 0.54 10 1 0.04 -0.03 0.00 -0.31 0.27 0.30 -0.20 0.22 0.55 11 1 0.10 -0.10 0.03 -0.09 0.13 0.07 0.07 -0.06 0.17 12 8 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.01 0.01 13 1 0.08 -0.02 -0.43 -0.03 -0.02 0.13 -0.01 -0.01 0.03 14 1 0.37 -0.08 -0.33 -0.13 0.08 0.09 -0.04 -0.02 0.05 15 1 0.08 -0.37 -0.35 -0.10 0.15 0.09 0.01 0.04 0.05 16 6 0.09 -0.07 -0.04 0.03 -0.03 -0.08 0.01 -0.00 0.00 17 6 -0.10 0.09 -0.07 -0.04 0.05 0.02 -0.01 0.01 -0.01 18 6 0.01 -0.01 0.15 0.03 -0.04 -0.01 -0.00 0.00 0.01 19 6 0.05 -0.04 -0.08 -0.05 0.05 -0.02 0.01 -0.01 -0.01 20 6 -0.05 0.03 0.05 0.03 -0.03 0.09 -0.01 0.01 -0.00 21 1 -0.04 0.07 0.03 -0.06 0.05 -0.10 -0.00 0.00 0.01 22 1 -0.10 0.07 -0.04 0.05 -0.06 -0.06 -0.01 0.01 -0.00 23 1 0.04 -0.03 -0.19 0.04 -0.03 0.02 0.00 -0.00 -0.02 24 1 0.16 -0.14 0.07 0.02 -0.03 0.07 0.01 -0.01 0.00 25 1 -0.04 0.02 0.16 -0.07 0.07 0.08 0.00 -0.00 0.01 26 26 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 55 56 57 A A A Frequencies -- 1455.2282 1455.8218 1469.1227 Red. masses -- 2.4070 2.4059 1.0633 Frc consts -- 3.0032 3.0043 1.3522 IR Inten -- 1.3047 0.9392 14.4413 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 -0.04 0.03 -0.02 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 8 1 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.00 9 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.02 10 1 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.01 11 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.05 0.04 -0.02 12 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 13 1 0.01 0.01 0.00 0.00 0.01 0.02 0.19 0.08 -0.40 14 1 -0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.12 -0.41 0.36 15 1 0.01 -0.01 -0.00 -0.02 -0.00 -0.02 0.55 -0.10 0.39 16 6 -0.01 0.02 0.16 -0.11 0.10 0.03 -0.00 0.00 0.00 17 6 -0.09 0.08 -0.12 0.09 -0.09 -0.07 0.00 -0.00 -0.00 18 6 0.09 -0.09 0.05 -0.03 0.03 0.18 -0.00 0.00 0.00 19 6 -0.13 0.12 0.06 -0.03 0.03 -0.12 -0.00 0.00 -0.00 20 6 0.05 -0.04 -0.13 0.10 -0.09 0.12 0.00 -0.00 0.00 21 1 0.17 -0.17 0.12 -0.17 0.14 -0.47 -0.00 0.00 -0.01 22 1 0.40 -0.39 -0.12 0.01 -0.02 -0.16 -0.00 0.00 -0.00 23 1 0.12 -0.11 -0.11 0.00 -0.02 -0.57 0.00 0.00 -0.01 24 1 0.36 -0.33 0.12 -0.15 0.14 -0.23 -0.00 0.00 -0.00 25 1 0.25 -0.25 -0.25 0.11 -0.11 -0.36 0.00 -0.00 -0.00 26 26 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 58 59 60 A A A Frequencies -- 1477.8646 1484.2699 1726.7234 Red. masses -- 1.1478 2.6506 10.5435 Frc consts -- 1.4770 3.4405 18.5217 IR Inten -- 19.3462 57.4635 251.3094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.01 -0.04 -0.02 -0.01 0.01 -0.04 2 6 0.00 -0.03 -0.01 -0.08 0.06 0.02 0.23 -0.20 0.67 3 6 -0.05 0.05 -0.00 0.20 -0.17 0.00 -0.01 0.01 -0.07 4 6 0.03 -0.03 0.02 -0.11 0.11 -0.07 -0.02 0.02 0.01 5 6 -0.00 0.00 -0.02 0.02 -0.02 0.08 0.01 -0.01 -0.01 6 6 -0.00 0.00 0.02 0.01 -0.01 -0.08 0.00 -0.00 -0.01 7 6 0.03 -0.03 -0.02 -0.11 0.10 0.07 -0.01 0.00 0.03 8 1 -0.08 0.08 0.02 0.30 -0.29 -0.07 0.03 -0.02 0.03 9 1 -0.03 0.03 -0.04 0.13 -0.12 0.15 0.02 -0.01 0.03 10 1 -0.03 0.03 0.02 0.12 -0.12 -0.07 0.00 0.00 0.01 11 1 -0.08 0.06 -0.04 0.34 -0.31 0.17 0.03 -0.02 0.04 12 8 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.15 0.13 -0.43 13 1 0.49 0.47 0.16 0.32 0.26 0.01 -0.06 0.05 0.30 14 1 -0.25 0.50 -0.06 -0.22 0.26 0.07 0.11 0.08 -0.21 15 1 0.23 -0.30 -0.13 0.18 -0.13 0.03 -0.08 -0.07 -0.20 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 0.01 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 0.01 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 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 23 1 -0.00 0.01 0.01 -0.00 -0.01 0.00 0.01 0.02 0.01 24 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 25 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 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 -- 3030.9788 3086.7861 3136.6433 Red. masses -- 1.0375 1.0982 1.1017 Frc consts -- 5.6159 6.1653 6.3861 IR Inten -- 3.6885 7.5332 11.8446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.05 -0.06 -0.07 -0.01 0.06 -0.06 0.04 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 -0.01 -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 0.25 -0.28 0.11 -0.08 0.06 -0.03 -0.58 0.67 -0.23 14 1 -0.42 -0.22 -0.34 0.53 0.26 0.46 -0.23 -0.13 -0.19 15 1 0.35 0.51 -0.36 0.31 0.46 -0.34 0.12 0.15 -0.11 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 -0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 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 -- 3219.0975 3220.1750 3221.4102 Red. masses -- 1.0897 1.0902 1.0901 Frc consts -- 6.6529 6.6603 6.6651 IR Inten -- 0.2143 0.6343 0.5824 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 0.01 -0.01 0.01 0.02 0.00 -0.00 -0.01 5 6 -0.02 0.01 -0.02 -0.03 0.03 -0.03 0.01 -0.01 0.01 6 6 0.01 -0.01 -0.01 0.03 -0.03 -0.02 -0.01 0.01 0.01 7 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 8 1 -0.01 0.01 -0.05 -0.02 0.02 -0.11 0.00 -0.00 0.02 9 1 -0.16 0.15 0.13 -0.32 0.29 0.27 0.08 -0.07 -0.07 10 1 0.19 -0.16 0.21 0.36 -0.31 0.40 -0.11 0.10 -0.12 11 1 0.04 -0.04 -0.15 0.07 -0.07 -0.26 -0.03 0.03 0.10 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 0.03 -0.02 0.03 -0.01 0.01 -0.01 0.02 -0.01 0.02 17 6 0.01 -0.01 -0.04 -0.01 0.01 0.03 -0.00 0.00 0.01 18 6 -0.02 0.02 -0.00 0.02 -0.02 0.00 0.03 -0.03 0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.04 20 6 -0.02 0.02 0.01 0.00 -0.00 0.00 -0.03 0.03 0.03 21 1 0.19 -0.19 -0.16 0.00 -0.00 -0.00 0.34 -0.35 -0.30 22 1 -0.00 0.00 0.00 0.03 -0.02 0.14 0.10 -0.06 0.48 23 1 0.24 -0.22 0.03 -0.23 0.21 -0.02 -0.35 0.32 -0.04 24 1 -0.15 0.15 0.51 0.09 -0.09 -0.31 0.04 -0.04 -0.13 25 1 -0.29 0.28 -0.34 0.10 -0.09 0.12 -0.18 0.17 -0.20 26 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 -- 3229.7132 3233.2132 3234.9787 Red. masses -- 1.0933 1.0961 1.0962 Frc consts -- 6.7190 6.7510 6.7593 IR Inten -- 3.2782 6.6629 4.3869 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 0.01 -0.01 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.04 -0.04 -0.03 -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 -0.04 0.04 -0.22 0.00 -0.00 0.02 -0.00 0.00 -0.02 9 1 -0.43 0.39 0.36 0.03 -0.03 -0.02 -0.01 0.01 0.01 10 1 -0.18 0.16 -0.21 0.01 -0.01 0.01 -0.02 0.01 -0.02 11 1 -0.15 0.16 0.56 0.01 -0.01 -0.05 0.01 -0.01 -0.04 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 0.01 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 -0.01 0.01 -0.02 -0.03 0.03 -0.03 17 6 -0.00 0.00 0.00 -0.01 0.01 0.03 0.01 -0.01 -0.04 18 6 -0.00 0.00 -0.00 -0.04 0.04 -0.01 -0.01 0.01 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.06 20 6 -0.00 0.00 0.00 -0.03 0.03 0.03 0.00 -0.00 0.00 21 1 0.02 -0.02 -0.02 0.36 -0.37 -0.31 -0.02 0.02 0.01 22 1 -0.00 0.00 -0.02 -0.01 0.01 -0.03 0.13 -0.08 0.62 23 1 0.05 -0.05 0.01 0.44 -0.40 0.05 0.07 -0.07 0.00 24 1 0.00 -0.00 -0.01 0.11 -0.11 -0.38 -0.14 0.14 0.46 25 1 0.02 -0.02 0.02 0.17 -0.16 0.21 0.31 -0.30 0.37 26 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 -- 3239.2610 3245.4907 3250.3037 Red. masses -- 1.0989 1.1055 1.0989 Frc consts -- 6.7939 6.8605 6.8399 IR Inten -- 2.6188 0.6484 1.7766 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 0.02 -0.02 -0.06 -0.00 -0.00 0.00 -0.00 0.00 0.01 5 6 -0.03 0.03 -0.03 0.00 -0.00 0.00 0.01 -0.01 0.01 6 6 -0.01 0.01 0.02 -0.00 0.00 0.00 0.02 -0.02 -0.01 7 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.08 8 1 0.05 -0.04 0.25 -0.00 0.00 -0.02 0.17 -0.16 0.90 9 1 0.17 -0.15 -0.14 0.00 -0.00 -0.00 -0.20 0.19 0.17 10 1 0.34 -0.30 0.38 -0.00 0.00 -0.00 -0.08 0.07 -0.09 11 1 -0.18 0.20 0.66 0.00 -0.00 -0.00 0.02 -0.03 -0.09 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 0.01 0.00 0.01 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 0.02 -0.02 0.02 0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.03 0.03 -0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.01 0.01 -0.05 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 -0.27 0.27 0.23 -0.01 0.01 0.01 22 1 0.01 -0.01 0.04 0.11 -0.07 0.55 0.00 -0.00 0.02 23 1 0.01 -0.01 0.00 0.31 -0.28 0.03 0.00 -0.00 0.00 24 1 -0.01 0.01 0.02 0.10 -0.10 -0.35 0.00 -0.00 -0.00 25 1 0.02 -0.02 0.02 -0.22 0.21 -0.26 -0.00 0.00 -0.00 26 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 1 and mass 1.00783 Atom 26 has atomic number 26 and mass 55.93494 Molecular mass: 228.02375 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1607.129640 2900.911547 3353.524909 X 0.999266 -0.027545 -0.026639 Y 0.028471 0.998980 0.035051 Z 0.025647 -0.035784 0.999030 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05389 0.02986 0.02583 Rotational constants (GHZ): 1.12296 0.62213 0.53816 Zero-point vibrational energy 540053.2 (Joules/Mol) 129.07581 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.99 91.70 106.63 171.62 234.68 (Kelvin) 269.20 280.07 415.85 480.01 506.69 559.54 640.64 654.42 684.42 749.88 794.38 869.31 873.00 873.81 899.74 972.43 1182.48 1197.69 1206.02 1219.78 1222.07 1227.65 1232.64 1244.90 1277.69 1302.80 1303.42 1312.21 1319.41 1386.31 1467.50 1469.98 1494.00 1499.54 1516.41 1537.68 1545.59 1550.48 1628.64 1632.88 1787.09 1857.44 1867.65 1960.55 1984.25 1991.17 1995.54 2020.94 2070.91 2093.75 2094.60 2113.74 2126.32 2135.53 2484.37 4360.90 4441.20 4512.93 4631.56 4633.11 4634.89 4646.84 4651.87 4654.41 4660.57 4669.54 4676.46 Zero-point correction= 0.205695 (Hartree/Particle) Thermal correction to Energy= 0.218105 Thermal correction to Enthalpy= 0.219049 Thermal correction to Gibbs Free Energy= 0.166232 Sum of electronic and zero-point Energies= -1803.403857 Sum of electronic and thermal Energies= -1803.391448 Sum of electronic and thermal Enthalpies= -1803.390503 Sum of electronic and thermal Free Energies= -1803.443321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 136.863 49.265 111.163 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.175 Rotational 0.889 2.981 31.125 Vibrational 135.085 43.304 37.863 Vibration 1 0.594 1.984 5.837 Vibration 2 0.597 1.972 4.338 Vibration 3 0.599 1.966 4.041 Vibration 4 0.609 1.933 3.112 Vibration 5 0.623 1.888 2.513 Vibration 6 0.632 1.858 2.256 Vibration 7 0.635 1.847 2.183 Vibration 8 0.686 1.694 1.480 Vibration 9 0.715 1.608 1.242 Vibration 10 0.729 1.571 1.156 Vibration 11 0.757 1.494 1.004 Vibration 12 0.805 1.371 0.810 Vibration 13 0.813 1.350 0.781 Vibration 14 0.832 1.304 0.722 Vibration 15 0.876 1.203 0.607 Vibration 16 0.907 1.135 0.540 Vibration 17 0.963 1.023 0.442 Vibration 18 0.965 1.017 0.438 Vibration 19 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.345819D-76 -76.461151 -176.058307 Total V=0 0.141932D+19 18.152080 41.796709 Vib (Bot) 0.180524D-90 -90.743464 -208.944548 Vib (Bot) 1 0.692940D+01 0.840696 1.935774 Vib (Bot) 2 0.323864D+01 0.510363 1.175153 Vib (Bot) 3 0.278128D+01 0.444245 1.022911 Vib (Bot) 4 0.171353D+01 0.233891 0.538554 Vib (Bot) 5 0.123822D+01 0.092797 0.213672 Vib (Bot) 6 0.107080D+01 0.029710 0.068411 Vib (Bot) 7 0.102639D+01 0.011314 0.026051 Vib (Bot) 8 0.661993D+00 -0.179147 -0.412501 Vib (Bot) 9 0.558791D+00 -0.252751 -0.581980 Vib (Bot) 10 0.523160D+00 -0.281366 -0.647868 Vib (Bot) 11 0.461997D+00 -0.335361 -0.772196 Vib (Bot) 12 0.386609D+00 -0.412728 -0.950342 Vib (Bot) 13 0.375534D+00 -0.425351 -0.979408 Vib (Bot) 14 0.352878D+00 -0.452376 -1.041634 Vib (Bot) 15 0.309359D+00 -0.509538 -1.173254 Vib (Bot) 16 0.283653D+00 -0.547212 -1.260002 Vib (Bot) 17 0.246068D+00 -0.608945 -1.402148 Vib (Bot) 18 0.244377D+00 -0.611940 -1.409044 Vib (Bot) 19 0.244008D+00 -0.612595 -1.410552 Vib (V=0) 0.740912D+04 3.869767 8.910467 Vib (V=0) 1 0.744742D+01 0.872006 2.007867 Vib (V=0) 2 0.377701D+01 0.577148 1.328932 Vib (V=0) 3 0.332587D+01 0.521905 1.201730 Vib (V=0) 4 0.228499D+01 0.358884 0.826360 Vib (V=0) 5 0.183536D+01 0.263721 0.607239 Vib (V=0) 6 0.168179D+01 0.225771 0.519858 Vib (V=0) 7 0.164170D+01 0.215294 0.495733 Vib (V=0) 8 0.132960D+01 0.123721 0.284877 Vib (V=0) 9 0.124983D+01 0.096852 0.223009 Vib (V=0) 10 0.122367D+01 0.087664 0.201853 Vib (V=0) 11 0.118077D+01 0.072164 0.166163 Vib (V=0) 12 0.113203D+01 0.053859 0.124016 Vib (V=0) 13 0.112532D+01 0.051276 0.118068 Vib (V=0) 14 0.111198D+01 0.046098 0.106145 Vib (V=0) 15 0.108796D+01 0.036615 0.084309 Vib (V=0) 16 0.107486D+01 0.031350 0.072187 Vib (V=0) 17 0.105727D+01 0.024186 0.055690 Vib (V=0) 18 0.105652D+01 0.023880 0.054985 Vib (V=0) 19 0.105636D+01 0.023813 0.054832 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.135339D+09 8.131424 18.723296 Rotational 0.141543D+07 6.150889 14.162945 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008855 -0.000007320 0.000006635 2 6 -0.000021902 0.000013458 0.000010958 3 6 0.000004588 0.000005017 0.000007498 4 6 0.000003151 -0.000040768 0.000006407 5 6 -0.000011050 0.000001050 0.000008476 6 6 -0.000012062 0.000000515 -0.000003461 7 6 -0.000014126 -0.000000348 0.000001973 8 1 -0.000006489 0.000005980 -0.000003321 9 1 -0.000004094 -0.000002939 0.000000422 10 1 -0.000002796 -0.000007060 0.000000722 11 1 -0.000000737 0.000003220 0.000002037 12 8 0.000009277 0.000007786 -0.000006756 13 1 -0.000001176 0.000007639 -0.000002860 14 1 0.000000783 0.000004732 0.000000109 15 1 -0.000003182 0.000004959 -0.000001560 16 6 0.000004583 0.000011634 0.000027073 17 6 0.000003979 0.000013004 0.000000107 18 6 0.000002798 0.000011148 0.000002981 19 6 -0.000006564 -0.000008132 0.000035105 20 6 0.000002858 0.000019851 -0.000029765 21 1 0.000008865 -0.000010017 -0.000000820 22 1 0.000001185 0.000009574 -0.000008871 23 1 0.000008067 0.000000306 -0.000004703 24 1 0.000008539 -0.000006905 0.000002466 25 1 0.000005885 -0.000009727 -0.000004022 26 26 0.000028474 -0.000026657 -0.000046828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046828 RMS 0.000012459 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016072 RMS 0.000004035 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 --- 0.00097 0.00120 0.00327 0.00437 0.00671 Eigenvalues --- 0.00985 0.01114 0.01132 0.01134 0.01265 Eigenvalues --- 0.01370 0.01386 0.01446 0.02190 0.02240 Eigenvalues --- 0.02276 0.02448 0.02484 0.02843 0.02961 Eigenvalues --- 0.03063 0.03168 0.03769 0.03989 0.04133 Eigenvalues --- 0.04206 0.04322 0.04662 0.05438 0.05624 Eigenvalues --- 0.07184 0.07445 0.08188 0.09155 0.10147 Eigenvalues --- 0.10438 0.11985 0.12605 0.13104 0.13125 Eigenvalues --- 0.14755 0.14904 0.17251 0.18188 0.21248 Eigenvalues --- 0.21723 0.22437 0.24128 0.24775 0.26690 Eigenvalues --- 0.27076 0.27482 0.29567 0.30346 0.31281 Eigenvalues --- 0.32488 0.32968 0.33177 0.34178 0.34703 Eigenvalues --- 0.34957 0.36704 0.36719 0.36727 0.36741 Eigenvalues --- 0.36765 0.36834 0.36854 0.36884 0.37257 Eigenvalues --- 0.50017 0.79994 Angle between quadratic step and forces= 63.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034972 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86517 -0.00000 0.00000 -0.00002 -0.00002 2.86515 R2 2.05633 -0.00000 0.00000 -0.00000 -0.00000 2.05633 R3 2.06455 0.00000 0.00000 0.00002 0.00002 2.06458 R4 2.06717 -0.00000 0.00000 -0.00001 -0.00001 2.06716 R5 2.79341 -0.00000 0.00000 0.00001 0.00001 2.79343 R6 2.30124 -0.00001 0.00000 -0.00002 -0.00002 2.30122 R7 2.71335 0.00001 0.00000 0.00001 0.00001 2.71336 R8 2.70618 -0.00001 0.00000 -0.00003 -0.00003 2.70615 R9 3.91782 -0.00000 0.00000 -0.00000 -0.00000 3.91782 R10 2.67972 -0.00000 0.00000 -0.00001 -0.00001 2.67971 R11 2.03770 -0.00000 0.00000 0.00000 0.00000 2.03770 R12 3.91839 0.00001 0.00000 0.00033 0.00033 3.91872 R13 2.69391 0.00000 0.00000 0.00000 0.00000 2.69391 R14 2.03873 0.00000 0.00000 0.00000 0.00000 2.03873 R15 2.67617 -0.00000 0.00000 -0.00001 -0.00001 2.67616 R16 2.03867 -0.00000 0.00000 -0.00000 -0.00000 2.03867 R17 2.03635 0.00000 0.00000 -0.00000 -0.00000 2.03635 R18 2.69031 -0.00000 0.00000 0.00000 0.00000 2.69031 R19 2.68954 -0.00002 0.00000 -0.00007 -0.00007 2.68948 R20 2.03844 0.00000 0.00000 0.00000 0.00000 2.03844 R21 3.93115 0.00001 0.00000 0.00027 0.00027 3.93142 R22 2.69025 0.00000 0.00000 -0.00000 -0.00000 2.69024 R23 2.03849 -0.00000 0.00000 -0.00000 -0.00000 2.03848 R24 3.93505 0.00001 0.00000 0.00023 0.00023 3.93528 R25 2.68778 0.00000 0.00000 0.00003 0.00003 2.68782 R26 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R27 3.93443 0.00001 0.00000 0.00008 0.00008 3.93451 R28 2.69050 -0.00000 0.00000 -0.00001 -0.00001 2.69049 R29 2.03797 -0.00000 0.00000 -0.00001 -0.00001 2.03796 R30 3.93218 0.00001 0.00000 -0.00001 -0.00001 3.93217 R31 2.03843 -0.00000 0.00000 0.00000 0.00000 2.03843 R32 3.92860 0.00001 0.00000 0.00018 0.00018 3.92878 A1 1.90628 0.00000 0.00000 0.00004 0.00004 1.90632 A2 1.94067 -0.00001 0.00000 -0.00013 -0.00013 1.94054 A3 1.91971 0.00000 0.00000 0.00010 0.00010 1.91981 A4 1.91679 -0.00000 0.00000 -0.00005 -0.00005 1.91673 A5 1.90652 0.00000 0.00000 0.00007 0.00007 1.90659 A6 1.87348 -0.00000 0.00000 -0.00003 -0.00003 1.87345 A7 2.05651 -0.00000 0.00000 -0.00002 -0.00002 2.05648 A8 2.11277 0.00000 0.00000 0.00003 0.00003 2.11280 A9 2.11373 0.00000 0.00000 -0.00000 -0.00000 2.11372 A10 2.23521 0.00000 0.00000 0.00011 0.00011 2.23532 A11 2.17296 -0.00001 0.00000 -0.00013 -0.00013 2.17283 A12 2.16881 -0.00001 0.00000 -0.00016 -0.00016 2.16865 A13 1.87465 0.00001 0.00000 0.00002 0.00002 1.87467 A14 1.22140 0.00001 0.00000 -0.00002 -0.00002 1.22138 A15 1.88538 -0.00001 0.00000 -0.00002 -0.00003 1.88536 A16 2.20402 0.00000 0.00000 0.00004 0.00004 2.20405 A17 2.19377 0.00000 0.00000 -0.00001 -0.00001 2.19375 A18 1.23280 -0.00000 0.00000 -0.00006 -0.00006 1.23274 A19 2.18084 -0.00000 0.00000 -0.00010 -0.00010 2.18074 A20 1.88744 0.00000 0.00000 0.00001 0.00001 1.88745 A21 2.19728 -0.00000 0.00000 -0.00002 -0.00002 2.19726 A22 2.19820 0.00000 0.00000 0.00002 0.00002 2.19821 A23 1.88996 0.00000 0.00000 0.00001 0.00001 1.88996 A24 2.19467 -0.00000 0.00000 -0.00002 -0.00002 2.19465 A25 2.19820 -0.00000 0.00000 0.00001 0.00001 2.19822 A26 1.88732 -0.00000 0.00000 -0.00001 -0.00001 1.88730 A27 2.17590 -0.00000 0.00000 -0.00004 -0.00004 2.17587 A28 2.21991 0.00000 0.00000 0.00005 0.00005 2.21996 A29 1.88477 -0.00000 0.00000 -0.00002 -0.00002 1.88475 A30 2.19943 -0.00000 0.00000 -0.00005 -0.00005 2.19939 A31 2.19877 0.00000 0.00000 0.00006 0.00006 2.19883 A32 2.17429 -0.00000 0.00000 -0.00001 -0.00001 2.17428 A33 1.88374 -0.00000 0.00000 -0.00000 -0.00000 1.88374 A34 2.19878 0.00000 0.00000 -0.00002 -0.00002 2.19876 A35 2.20055 -0.00000 0.00000 0.00002 0.00002 2.20058 A36 2.18054 -0.00000 0.00000 -0.00003 -0.00003 2.18052 A37 1.88680 -0.00000 0.00000 0.00001 0.00001 1.88682 A38 2.20216 0.00000 0.00000 -0.00004 -0.00004 2.20212 A39 2.19384 -0.00000 0.00000 0.00003 0.00003 2.19387 A40 2.16989 -0.00000 0.00000 -0.00007 -0.00007 2.16982 A41 1.88372 -0.00001 0.00000 -0.00006 -0.00006 1.88367 A42 2.19715 0.00000 0.00000 -0.00004 -0.00004 2.19711 A43 2.20198 0.00000 0.00000 0.00010 0.00010 2.20209 A44 2.17041 -0.00000 0.00000 0.00004 0.00004 2.17045 A45 1.88574 0.00001 0.00000 0.00006 0.00006 1.88580 A46 2.19830 -0.00001 0.00000 -0.00008 -0.00008 2.19822 A47 2.19891 -0.00000 0.00000 0.00001 0.00001 2.19892 A48 2.17234 -0.00000 0.00000 -0.00023 -0.00023 2.17211 A49 2.17381 0.00001 0.00000 0.00038 0.00038 2.17419 A50 1.90904 0.00000 0.00000 0.00002 0.00002 1.90906 A51 2.16134 -0.00000 0.00000 -0.00036 -0.00036 2.16098 A52 2.77336 -0.00000 0.00000 -0.00048 -0.00048 2.77287 A53 2.16088 0.00001 0.00000 0.00059 0.00059 2.16147 A54 1.91228 0.00001 0.00000 0.00058 0.00058 1.91286 A55 2.18103 0.00001 0.00000 0.00026 0.00026 2.18129 A56 2.79651 0.00000 0.00000 -0.00010 -0.00010 2.79640 A57 2.76911 -0.00000 0.00000 0.00035 0.00035 2.76946 A58 1.17234 -0.00000 0.00000 -0.00006 -0.00006 1.17228 A59 1.17356 -0.00000 0.00000 -0.00003 -0.00003 1.17353 A60 1.17291 -0.00000 0.00000 -0.00002 -0.00002 1.17289 A61 1.17299 -0.00001 0.00000 -0.00009 -0.00009 1.17289 A62 1.17220 -0.00001 0.00000 -0.00006 -0.00006 1.17214 A63 3.33490 -0.00001 0.00000 -0.00039 -0.00039 3.33451 A64 3.47563 -0.00001 0.00000 -0.00045 -0.00045 3.47518 D1 -3.05933 0.00000 0.00000 -0.00065 -0.00065 -3.05998 D2 0.10267 0.00000 0.00000 -0.00073 -0.00073 0.10194 D3 -0.94124 -0.00000 0.00000 -0.00077 -0.00077 -0.94201 D4 2.22077 -0.00000 0.00000 -0.00085 -0.00085 2.21991 D5 1.13164 -0.00000 0.00000 -0.00082 -0.00082 1.13082 D6 -1.98954 -0.00000 0.00000 -0.00090 -0.00090 -1.99045 D7 0.02563 -0.00000 0.00000 0.00006 0.00006 0.02569 D8 3.13446 -0.00000 0.00000 -0.00003 -0.00003 3.13443 D9 1.59808 0.00000 0.00000 0.00019 0.00019 1.59827 D10 -3.13639 -0.00000 0.00000 0.00015 0.00015 -3.13624 D11 -0.02756 -0.00000 0.00000 0.00006 0.00006 -0.02750 D12 -1.56394 0.00000 0.00000 0.00028 0.00028 -1.56366 D13 3.12039 -0.00000 0.00000 -0.00023 -0.00023 3.12016 D14 -0.01502 0.00000 0.00000 0.00008 0.00008 -0.01494 D15 0.00709 -0.00000 0.00000 -0.00015 -0.00015 0.00694 D16 -3.12832 0.00000 0.00000 0.00016 0.00016 -3.12816 D17 -3.12182 0.00000 0.00000 0.00018 0.00018 -3.12164 D18 0.00921 0.00000 0.00000 0.00006 0.00006 0.00928 D19 -0.00726 0.00000 0.00000 0.00010 0.00010 -0.00715 D20 3.12378 0.00000 0.00000 -0.00001 -0.00001 3.12377 D21 -1.05416 0.00000 0.00000 -0.00002 -0.00002 -1.05418 D22 2.07688 -0.00000 0.00000 -0.00014 -0.00014 2.07674 D23 -0.75597 -0.00000 0.00000 0.00031 0.00031 -0.75566 D24 -0.02424 -0.00000 0.00000 0.00019 0.00019 -0.02405 D25 0.70985 -0.00000 0.00000 0.00028 0.00028 0.71013 D26 1.31316 -0.00001 0.00000 0.00018 0.00018 1.31334 D27 -2.82884 0.00001 0.00000 0.00048 0.00048 -2.82836 D28 -2.09711 0.00001 0.00000 0.00036 0.00036 -2.09675 D29 -1.36302 0.00001 0.00000 0.00045 0.00045 -1.36256 D30 -0.75971 0.00000 0.00000 0.00035 0.00035 -0.75936 D31 -0.00425 0.00000 0.00000 0.00014 0.00014 -0.00411 D32 -3.12209 0.00000 0.00000 0.00003 0.00003 -3.12206 D33 3.13120 -0.00000 0.00000 -0.00017 -0.00017 3.13103 D34 0.01337 -0.00000 0.00000 -0.00028 -0.00028 0.01309 D35 1.04232 0.00000 0.00000 -0.00000 -0.00000 1.04232 D36 -2.07551 0.00000 0.00000 -0.00011 -0.00011 -2.07563 D37 1.36871 0.00000 0.00000 -0.00017 -0.00017 1.36854 D38 2.10575 0.00000 0.00000 -0.00000 -0.00000 2.10575 D39 2.83781 0.00000 0.00000 0.00027 0.00027 2.83809 D40 -2.83553 0.00001 0.00000 0.00156 0.00156 -2.83397 D41 0.75688 0.00000 0.00000 -0.00114 -0.00115 0.75573 D42 -0.73595 -0.00000 0.00000 -0.00012 -0.00012 -0.73607 D43 0.00109 -0.00000 0.00000 0.00005 0.00005 0.00114 D44 0.73315 -0.00000 0.00000 0.00033 0.00033 0.73348 D45 1.34299 0.00001 0.00000 0.00161 0.00161 1.34461 D46 -1.34778 0.00000 0.00000 -0.00109 -0.00109 -1.34888 D47 -0.00026 -0.00000 0.00000 -0.00007 -0.00007 -0.00034 D48 -3.11452 -0.00000 0.00000 -0.00009 -0.00009 -3.11460 D49 3.11756 -0.00000 0.00000 0.00004 0.00004 3.11759 D50 0.00330 -0.00000 0.00000 0.00002 0.00002 0.00332 D51 0.00469 -0.00000 0.00000 -0.00002 -0.00002 0.00467 D52 -3.12600 0.00000 0.00000 0.00010 0.00010 -3.12591 D53 3.11887 -0.00000 0.00000 -0.00001 -0.00001 3.11887 D54 -0.01182 0.00000 0.00000 0.00011 0.00011 -0.01171 D55 0.00028 -0.00000 0.00000 -0.00004 -0.00004 0.00024 D56 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D57 3.12066 -0.00000 0.00000 -0.00003 -0.00003 3.12063 D58 -0.00602 0.00000 0.00000 0.00001 0.00001 -0.00602 D59 0.00002 0.00000 0.00000 0.00009 0.00009 0.00011 D60 3.11912 -0.00000 0.00000 -0.00022 -0.00022 3.11889 D61 -3.12037 0.00000 0.00000 0.00008 0.00008 -3.12029 D62 -0.00128 -0.00000 0.00000 -0.00023 -0.00023 -0.00151 D63 -0.70695 0.00001 0.00000 0.00026 0.00026 -0.70669 D64 -2.76296 0.00000 0.00000 0.00006 0.00006 -2.76290 D65 2.76089 0.00000 0.00000 0.00004 0.00004 2.76092 D66 -0.00047 0.00000 0.00000 -0.00003 -0.00003 -0.00050 D67 -3.11373 0.00000 0.00000 0.00002 0.00002 -3.11370 D68 3.12619 -0.00000 0.00000 -0.00006 -0.00006 3.12613 D69 0.01294 -0.00000 0.00000 -0.00001 -0.00001 0.01293 D70 -0.73085 -0.00000 0.00000 -0.00052 -0.00052 -0.73136 D71 0.01452 0.00000 0.00000 -0.00027 -0.00027 0.01425 D72 -2.76162 -0.00000 0.00000 -0.00002 -0.00002 -2.76164 D73 2.76082 -0.00000 0.00000 -0.00002 -0.00002 2.76081 D74 0.00048 0.00000 0.00000 0.00008 0.00008 0.00057 D75 -3.11497 -0.00000 0.00000 -0.00013 -0.00013 -3.11510 D76 3.11391 0.00000 0.00000 0.00003 0.00003 3.11394 D77 -0.00155 -0.00000 0.00000 -0.00018 -0.00018 -0.00173 D78 -0.00455 -0.00001 0.00000 -0.00060 -0.00060 -0.00515 D79 0.73707 -0.00000 0.00000 -0.00069 -0.00069 0.73638 D80 2.76605 0.00000 0.00000 -0.00003 -0.00003 2.76602 D81 -2.75635 -0.00000 0.00000 -0.00007 -0.00007 -2.75642 D82 -0.00031 -0.00000 0.00000 -0.00011 -0.00011 -0.00042 D83 -3.11940 0.00000 0.00000 0.00021 0.00021 -3.11919 D84 3.11506 0.00000 0.00000 0.00010 0.00010 3.11516 D85 -0.00403 0.00000 0.00000 0.00041 0.00041 -0.00362 D86 0.71118 -0.00001 0.00000 -0.00055 -0.00055 0.71064 D87 1.28340 -0.00001 0.00000 -0.00182 -0.00181 1.28159 D88 -2.76445 0.00000 0.00000 -0.00009 -0.00009 -2.76454 D89 2.75870 0.00000 0.00000 -0.00005 -0.00005 2.75864 D90 1.28266 0.00000 0.00000 -0.00013 -0.00013 1.28253 D91 -1.26782 0.00000 0.00000 0.00123 0.00123 -1.26659 D92 -2.76121 0.00000 0.00000 0.00006 0.00006 -2.76115 D93 2.76207 0.00000 0.00000 0.00006 0.00006 2.76214 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001469 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-5.725097D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0882 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4782 -DE/DX = 0.0 ! ! R6 R(2,12) 1.2178 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4358 -DE/DX = 0.0 ! ! R8 R(3,7) 1.432 -DE/DX = 0.0 ! ! R9 R(3,26) 2.0732 -DE/DX = 0.0 ! ! R10 R(4,5) 1.418 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0783 -DE/DX = 0.0 ! ! R12 R(4,26) 2.0735 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4256 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0788 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4162 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0788 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0776 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4237 -DE/DX = 0.0 ! ! R19 R(16,20) 1.4232 -DE/DX = 0.0 ! ! R20 R(16,25) 1.0787 -DE/DX = 0.0 ! ! R21 R(16,26) 2.0803 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4236 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0787 -DE/DX = 0.0 ! ! R24 R(17,26) 2.0823 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4223 -DE/DX = 0.0 ! ! R26 R(18,23) 1.0789 -DE/DX = 0.0 ! ! R27 R(18,26) 2.082 -DE/DX = 0.0 ! ! R28 R(19,20) 1.4238 -DE/DX = 0.0 ! ! R29 R(19,22) 1.0784 -DE/DX = 0.0 ! ! R30 R(19,26) 2.0808 -DE/DX = 0.0 ! ! R31 R(20,21) 1.0787 -DE/DX = 0.0 ! ! R32 R(20,26) 2.0789 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.2216 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.192 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.9912 -DE/DX = 0.0 ! ! A4 A(13,1,14) 109.8237 -DE/DX = 0.0 ! ! A5 A(13,1,15) 109.2354 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.3426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8291 -DE/DX = 0.0 ! ! A8 A(1,2,12) 121.0528 -DE/DX = 0.0 ! ! A9 A(3,2,12) 121.1076 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.0681 -DE/DX = 0.0 ! ! A11 A(2,3,7) 124.5015 -DE/DX = 0.0 ! ! A12 A(2,3,26) 124.2637 -DE/DX = 0.0 ! ! A13 A(4,3,7) 107.4095 -DE/DX = 0.0 ! ! A14 A(7,3,26) 69.9809 -DE/DX = 0.0 ! ! A15 A(3,4,5) 108.0246 -DE/DX = 0.0 ! ! A16 A(3,4,11) 126.2808 -DE/DX = 0.0 ! ! A17 A(5,4,11) 125.6936 -DE/DX = 0.0 ! ! A18 A(5,4,26) 70.6345 -DE/DX = 0.0 ! ! A19 A(11,4,26) 124.9529 -DE/DX = 0.0 ! ! A20 A(4,5,6) 108.1424 -DE/DX = 0.0 ! ! A21 A(4,5,10) 125.8948 -DE/DX = 0.0 ! ! A22 A(6,5,10) 125.9475 -DE/DX = 0.0 ! ! A23 A(5,6,7) 108.2865 -DE/DX = 0.0 ! ! A24 A(5,6,9) 125.7454 -DE/DX = 0.0 ! ! A25 A(7,6,9) 125.9478 -DE/DX = 0.0 ! ! A26 A(3,7,6) 108.1353 -DE/DX = 0.0 ! ! A27 A(3,7,8) 124.6701 -DE/DX = 0.0 ! ! A28 A(6,7,8) 127.1915 -DE/DX = 0.0 ! ! A29 A(17,16,20) 107.9891 -DE/DX = 0.0 ! ! A30 A(17,16,25) 126.0183 -DE/DX = 0.0 ! ! A31 A(20,16,25) 125.9803 -DE/DX = 0.0 ! ! A32 A(25,16,26) 124.5776 -DE/DX = 0.0 ! ! A33 A(16,17,18) 107.9306 -DE/DX = 0.0 ! ! A34 A(16,17,24) 125.9808 -DE/DX = 0.0 ! ! A35 A(18,17,24) 126.0825 -DE/DX = 0.0 ! ! A36 A(24,17,26) 124.9358 -DE/DX = 0.0 ! ! A37 A(17,18,19) 108.1058 -DE/DX = 0.0 ! ! A38 A(17,18,23) 126.1745 -DE/DX = 0.0 ! ! A39 A(19,18,23) 125.6979 -DE/DX = 0.0 ! ! A40 A(23,18,26) 124.3254 -DE/DX = 0.0 ! ! A41 A(18,19,20) 107.9293 -DE/DX = 0.0 ! ! A42 A(18,19,22) 125.8876 -DE/DX = 0.0 ! ! A43 A(20,19,22) 126.1644 -DE/DX = 0.0 ! ! A44 A(22,19,26) 124.3551 -DE/DX = 0.0 ! ! A45 A(16,20,19) 108.0451 -DE/DX = 0.0 ! ! A46 A(16,20,21) 125.9531 -DE/DX = 0.0 ! ! A47 A(19,20,21) 125.9881 -DE/DX = 0.0 ! ! A48 A(21,20,26) 124.4661 -DE/DX = 0.0 ! ! A49 A(3,26,17) 124.5499 -DE/DX = 0.0 ! ! A50 A(3,26,18) 109.38 -DE/DX = 0.0 ! ! A51 A(3,26,19) 123.8356 -DE/DX = 0.0 ! ! A52 A(3,26,20) 158.9018 -DE/DX = 0.0 ! ! A53 A(4,26,16) 123.8095 -DE/DX = 0.0 ! ! A54 A(4,26,17) 109.5657 -DE/DX = 0.0 ! ! A55 A(4,26,18) 124.9637 -DE/DX = 0.0 ! ! A56 A(4,26,19) 160.2281 -DE/DX = 0.0 ! ! A57 A(4,26,20) 158.6581 -DE/DX = 0.0 ! ! A58 A(16,26,18) 67.1702 -DE/DX = 0.0 ! ! A59 A(16,26,19) 67.2401 -DE/DX = 0.0 ! ! A60 A(17,26,19) 67.203 -DE/DX = 0.0 ! ! A61 A(17,26,20) 67.2072 -DE/DX = 0.0 ! ! A62 A(18,26,20) 67.1621 -DE/DX = 0.0 ! ! A63 L(3,26,16,19,-1) 191.0757 -DE/DX = 0.0 ! ! A64 L(3,26,16,19,-2) 199.139 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -175.2869 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) 5.8828 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -53.9292 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) 127.2405 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 64.838 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) -113.9924 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 1.4685 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 179.5915 -DE/DX = 0.0 ! ! D9 D(1,2,3,26) 91.5632 -DE/DX = 0.0 ! ! D10 D(12,2,3,4) -179.7018 -DE/DX = 0.0 ! ! D11 D(12,2,3,7) -1.5788 -DE/DX = 0.0 ! ! D12 D(12,2,3,26) -89.6071 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 178.7851 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -0.8604 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 0.4061 -DE/DX = 0.0 ! ! D16 D(7,3,4,11) -179.2394 -DE/DX = 0.0 ! ! D17 D(2,3,7,6) -178.8671 -DE/DX = 0.0 ! ! D18 D(2,3,7,8) 0.5279 -DE/DX = 0.0 ! ! D19 D(4,3,7,6) -0.4157 -DE/DX = 0.0 ! ! D20 D(4,3,7,8) 178.9794 -DE/DX = 0.0 ! ! D21 D(26,3,7,6) -60.3988 -DE/DX = 0.0 ! ! D22 D(26,3,7,8) 118.9962 -DE/DX = 0.0 ! ! D23 D(2,3,26,17) -43.314 -DE/DX = 0.0 ! ! D24 D(2,3,26,18) -1.3889 -DE/DX = 0.0 ! ! D25 D(2,3,26,19) 40.6714 -DE/DX = 0.0 ! ! D26 D(2,3,26,20) 75.2385 -DE/DX = 0.0 ! ! D27 D(7,3,26,17) -162.0805 -DE/DX = 0.0 ! ! D28 D(7,3,26,18) -120.1554 -DE/DX = 0.0 ! ! D29 D(7,3,26,19) -78.095 -DE/DX = 0.0 ! ! D30 D(7,3,26,20) -43.5279 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -0.2435 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) -178.8823 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) 179.4047 -DE/DX = 0.0 ! ! D34 D(11,4,5,10) 0.7658 -DE/DX = 0.0 ! ! D35 D(26,4,5,6) 59.7206 -DE/DX = 0.0 ! ! D36 D(26,4,5,10) -118.9182 -DE/DX = 0.0 ! ! D37 D(5,4,26,16) 78.4214 -DE/DX = 0.0 ! ! D38 D(5,4,26,17) 120.6506 -DE/DX = 0.0 ! ! D39 D(5,4,26,18) 162.5948 -DE/DX = 0.0 ! ! D40 D(5,4,26,19) -162.4639 -DE/DX = 0.0 ! ! D41 D(5,4,26,20) 43.3658 -DE/DX = 0.0 ! ! D42 D(11,4,26,16) -42.1668 -DE/DX = 0.0 ! ! D43 D(11,4,26,17) 0.0625 -DE/DX = 0.0 ! ! D44 D(11,4,26,18) 42.0066 -DE/DX = 0.0 ! ! D45 D(11,4,26,19) 76.9479 -DE/DX = 0.0 ! ! D46 D(11,4,26,20) -77.2224 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -0.0151 -DE/DX = 0.0 ! ! D48 D(4,5,6,9) -178.4487 -DE/DX = 0.0 ! ! D49 D(10,5,6,7) 178.6228 -DE/DX = 0.0 ! ! D50 D(10,5,6,9) 0.1892 -DE/DX = 0.0 ! ! D51 D(5,6,7,3) 0.2687 -DE/DX = 0.0 ! ! D52 D(5,6,7,8) -179.1068 -DE/DX = 0.0 ! ! D53 D(9,6,7,3) 178.6982 -DE/DX = 0.0 ! ! D54 D(9,6,7,8) -0.6772 -DE/DX = 0.0 ! ! D55 D(20,16,17,18) 0.016 -DE/DX = 0.0 ! ! D56 D(20,16,17,24) -179.1298 -DE/DX = 0.0 ! ! D57 D(25,16,17,18) 178.8007 -DE/DX = 0.0 ! ! D58 D(25,16,17,24) -0.3451 -DE/DX = 0.0 ! ! D59 D(17,16,20,19) 0.0011 -DE/DX = 0.0 ! ! D60 D(17,16,20,21) 178.7122 -DE/DX = 0.0 ! ! D61 D(25,16,20,19) -178.7842 -DE/DX = 0.0 ! ! D62 D(25,16,20,21) -0.0731 -DE/DX = 0.0 ! ! D63 D(25,16,26,4) -40.5054 -DE/DX = 0.0 ! ! D64 D(25,16,26,18) -158.3057 -DE/DX = 0.0 ! ! D65 D(25,16,26,19) 158.1872 -DE/DX = 0.0 ! ! D66 D(16,17,18,19) -0.027 -DE/DX = 0.0 ! ! D67 D(16,17,18,23) -178.4035 -DE/DX = 0.0 ! ! D68 D(24,17,18,19) 179.1177 -DE/DX = 0.0 ! ! D69 D(24,17,18,23) 0.7412 -DE/DX = 0.0 ! ! D70 D(24,17,26,3) -41.8744 -DE/DX = 0.0 ! ! D71 D(24,17,26,4) 0.8321 -DE/DX = 0.0 ! ! D72 D(24,17,26,19) -158.2291 -DE/DX = 0.0 ! ! D73 D(24,17,26,20) 158.1836 -DE/DX = 0.0 ! ! D74 D(17,18,19,20) 0.0277 -DE/DX = 0.0 ! ! D75 D(17,18,19,22) -178.4749 -DE/DX = 0.0 ! ! D76 D(23,18,19,20) 178.4139 -DE/DX = 0.0 ! ! D77 D(23,18,19,22) -0.0887 -DE/DX = 0.0 ! ! D78 D(23,18,26,3) -0.2606 -DE/DX = 0.0 ! ! D79 D(23,18,26,4) 42.2309 -DE/DX = 0.0 ! ! D80 D(23,18,26,16) 158.4828 -DE/DX = 0.0 ! ! D81 D(23,18,26,20) -157.9271 -DE/DX = 0.0 ! ! D82 D(18,19,20,16) -0.0178 -DE/DX = 0.0 ! ! D83 D(18,19,20,21) -178.7283 -DE/DX = 0.0 ! ! D84 D(22,19,20,16) 178.4795 -DE/DX = 0.0 ! ! D85 D(22,19,20,21) -0.2309 -DE/DX = 0.0 ! ! D86 D(22,19,26,3) 40.7477 -DE/DX = 0.0 ! ! D87 D(22,19,26,4) 73.5336 -DE/DX = 0.0 ! ! D88 D(22,19,26,16) -158.3913 -DE/DX = 0.0 ! ! D89 D(22,19,26,17) 158.0618 -DE/DX = 0.0 ! ! D90 D(21,20,26,3) 73.4911 -DE/DX = 0.0 ! ! D91 D(21,20,26,4) -72.641 -DE/DX = 0.0 ! ! D92 D(21,20,26,17) -158.2055 -DE/DX = 0.0 ! ! D93 D(21,20,26,18) 158.2552 -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 0.134851D+01 0.342758D+01 0.114332D+02 x 0.131936D+01 0.335349D+01 0.111860D+02 y 0.208104D+00 0.528947D+00 0.176438D+01 z -0.185638D+00 -0.471844D+00 -0.157390D+01 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 0.151850D+03 0.225019D+02 0.250367D+02 aniso 0.327299D+02 0.485007D+01 0.539643D+01 xx 0.149271D+03 0.221197D+02 0.246115D+02 yx 0.110292D+02 0.163436D+01 0.181847D+01 yy 0.164264D+03 0.243414D+02 0.270834D+02 zx 0.935261D+01 0.138591D+01 0.154204D+01 zy 0.438590D+01 0.649924D+00 0.723138D+00 zz 0.142016D+03 0.210446D+02 0.234152D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.29801703 0.73272256 0.38228920 6 2.32196658 -0.20625129 -0.29832046 6 4.23458640 -0.32209850 1.73432030 6 3.92847592 0.30186631 4.35714831 6 6.26145667 -0.15155758 5.59508670 6 8.01757875 -1.06373558 3.76722124 6 6.77958080 -1.17817481 1.39737568 1 7.56449219 -1.81006065 -0.37219325 1 9.94319509 -1.62003953 4.13964409 1 6.62927048 0.10614958 7.58373155 1 2.22538781 0.98479778 5.24332180 8 2.84412975 -0.80614471 -2.45775812 1 -1.52599766 0.56117464 -1.25817372 1 -1.08696426 -0.33659827 1.96232137 1 -0.20975753 2.71479771 0.96262305 6 4.41547065 -6.16165999 6.79349926 6 2.07725712 -5.72718358 5.53582209 6 2.40682392 -6.34447662 2.93817567 6 4.94444601 -7.15831992 2.58845857 6 6.18637146 -7.04573694 4.97252001 1 8.13942152 -7.50822407 5.32873892 1 5.78771193 -7.71368680 0.81821102 1 0.99890424 -6.17600573 1.47322048 1 0.36692904 -5.02662299 6.39571569 1 4.79100745 -5.83904713 8.77090822 26 4.89539954 -3.47495862 3.96413972 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.134851D+01 0.342758D+01 0.114332D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.134851D+01 0.342758D+01 0.114332D+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 0.151850D+03 0.225019D+02 0.250367D+02 aniso 0.327299D+02 0.485007D+01 0.539643D+01 xx 0.143889D+03 0.213222D+02 0.237241D+02 yx -0.198921D+01 -0.294770D+00 -0.327976D+00 yy 0.161546D+03 0.239386D+02 0.266353D+02 zx 0.899874D+01 0.133348D+01 0.148369D+01 zy -0.138547D+02 -0.205305D+01 -0.228433D+01 zz 0.150115D+03 0.222448D+02 0.247507D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-311+G(2d,p)\C12H12Fe1O1\BESSELMAN\ 25-Dec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\C12H12OFe UW-Bootcamp acetylferrocene\\0,1\C,0.224 3739169,-0.3274748417,-0.2419797816\C,0.0259325046,-0.0805744191,1.240 7459711\C,1.230687939,0.0111145459,2.0923713832\C,2.6067574331,-0.0764 753344,1.6918664222\C,3.4116355079,0.0956923499,2.8465879684\C,2.54859 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TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 10 hours 2 minutes 28.0 seconds. Elapsed time: 0 days 0 hours 50 minutes 15.4 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 19:29:56 2021.